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 2ow8_1_g 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 R N 0.376 120.888 120.500 0.019 0.000 2.781 2 R HA 0.681 5.021 4.340 -0.000 0.000 0.269 2 R C -0.900 175.171 176.300 -0.382 0.000 1.025 2 R CA -0.944 55.064 56.100 -0.153 0.000 0.914 2 R CB 1.669 31.858 30.300 -0.184 0.000 1.236 2 R HN 0.509 nan 8.270 nan 0.000 0.465 3 R N 0.413 120.598 120.500 -0.526 0.000 2.560 3 R HA 0.506 4.846 4.340 -0.000 0.000 0.270 3 R C -0.766 174.952 176.300 -0.971 0.000 1.074 3 R CA -0.021 55.785 56.100 -0.490 0.000 1.140 3 R CB 0.560 30.718 30.300 -0.237 0.000 1.073 3 R HN 0.496 nan 8.270 nan 0.000 0.527 4 Y N -1.211 119.119 120.300 0.049 0.000 2.779 4 Y HA 0.265 4.815 4.550 0.000 0.000 0.340 4 Y C -0.344 175.600 175.900 0.073 0.000 1.252 4 Y CA -0.971 57.166 58.100 0.062 0.000 1.072 4 Y CB 1.510 40.004 38.460 0.057 0.000 1.343 4 Y HN 0.513 nan 8.280 nan 0.000 0.450 5 E N -0.354 120.016 120.200 0.284 0.000 2.446 5 E HA 0.707 5.057 4.350 -0.000 0.000 0.267 5 E C -1.250 175.471 176.600 0.202 0.000 0.955 5 E CA -0.989 55.535 56.400 0.206 0.000 0.842 5 E CB 2.964 32.832 29.700 0.280 0.000 1.504 5 E HN 0.383 nan 8.360 nan 0.000 0.438 6 V N -1.291 118.714 119.914 0.153 0.000 4.781 6 V HA 0.755 4.875 4.120 -0.000 0.000 0.288 6 V C -0.900 175.370 176.094 0.293 0.000 1.442 6 V CA -0.174 62.220 62.300 0.156 0.000 0.846 6 V CB 1.778 33.674 31.823 0.121 0.000 1.330 6 V HN 0.814 nan 8.190 nan 0.000 0.450 7 N N -1.634 117.131 118.700 0.109 0.000 4.575 7 N HA 0.411 5.151 4.740 -0.000 0.000 0.218 7 N C -1.942 173.528 175.510 -0.066 0.000 1.225 7 N CA 0.098 53.192 53.050 0.075 0.000 0.749 7 N CB 0.704 39.255 38.487 0.107 0.000 1.556 7 N HN 0.790 nan 8.380 nan 0.000 0.441 8 I N 0.007 120.510 120.570 -0.111 0.000 3.021 8 I HA 0.604 4.774 4.170 -0.000 0.000 0.305 8 I C -1.176 174.837 176.117 -0.173 0.000 1.434 8 I CA -0.688 60.556 61.300 -0.094 0.000 0.969 8 I CB 2.082 40.067 38.000 -0.026 0.000 1.328 8 I HN 0.357 nan 8.210 nan 0.000 0.486 9 V N 1.801 121.646 119.914 -0.114 0.000 2.871 9 V HA 0.724 4.844 4.120 -0.000 0.000 0.283 9 V C -1.059 175.022 176.094 -0.022 0.000 1.422 9 V CA -0.772 61.428 62.300 -0.167 0.000 0.943 9 V CB 0.906 32.455 31.823 -0.457 0.000 1.125 9 V HN 0.955 nan 8.190 nan 0.000 0.440 10 L N 1.635 122.906 121.223 0.080 0.000 2.816 10 L HA 0.848 5.188 4.340 -0.000 0.000 0.245 10 L C -0.395 176.524 176.870 0.083 0.000 1.687 10 L CA -0.615 54.270 54.840 0.074 0.000 1.762 10 L CB 1.504 43.606 42.059 0.073 0.000 2.007 10 L HN 0.896 nan 8.230 nan 0.000 0.558 11 N N -0.813 117.927 118.700 0.067 0.000 2.328 11 N HA 0.465 5.205 4.740 -0.000 0.000 0.299 11 N C -2.819 172.725 175.510 0.057 0.000 1.179 11 N CA -1.907 51.183 53.050 0.067 0.000 0.793 11 N CB 2.301 40.815 38.487 0.045 0.000 1.366 11 N HN 0.464 nan 8.380 nan 0.000 0.493 12 P HA 0.299 nan 4.420 nan 0.000 0.212 12 P C -0.830 176.485 177.300 0.025 0.000 1.816 12 P CA -0.056 63.072 63.100 0.048 0.000 0.944 12 P CB -0.911 30.829 31.700 0.067 0.000 1.896 13 N N 0.208 118.915 118.700 0.011 0.000 2.159 13 N HA 0.112 4.852 4.740 -0.000 0.000 0.217 13 N C -0.355 175.150 175.510 -0.007 0.000 1.223 13 N CA -0.306 52.747 53.050 0.005 0.000 0.896 13 N CB 0.388 38.880 38.487 0.008 0.000 1.064 13 N HN 0.139 nan 8.380 nan 0.000 0.518 14 L N -0.466 120.745 121.223 -0.021 0.000 2.354 14 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 14 L C -0.547 176.289 176.870 -0.056 0.000 1.008 14 L CA -1.406 53.413 54.840 -0.036 0.000 0.819 14 L CB 0.610 42.643 42.059 -0.043 0.000 1.339 14 L HN -0.090 nan 8.230 nan 0.000 0.420 15 D N -0.256 120.113 120.400 -0.052 0.000 2.494 15 D HA 0.314 4.954 4.640 -0.000 0.000 0.259 15 D C 0.655 176.906 176.300 -0.081 0.000 1.109 15 D CA -0.438 53.526 54.000 -0.060 0.000 1.040 15 D CB 0.550 41.330 40.800 -0.032 0.000 1.175 15 D HN 0.660 nan 8.370 nan 0.000 0.584 16 Q N -0.133 119.623 119.800 -0.073 0.000 2.096 16 Q HA -0.300 4.040 4.340 -0.000 0.000 0.218 16 Q C 2.088 178.050 176.000 -0.064 0.000 1.069 16 Q CA 3.130 58.893 55.803 -0.068 0.000 0.927 16 Q CB -0.856 27.866 28.738 -0.028 0.000 1.064 16 Q HN 0.543 nan 8.270 nan 0.000 0.445 17 S N -0.117 115.558 115.700 -0.041 0.000 2.402 17 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 17 S C 1.810 176.387 174.600 -0.038 0.000 1.021 17 S CA 1.286 59.467 58.200 -0.032 0.000 0.974 17 S CB -0.206 62.981 63.200 -0.022 0.000 0.800 17 S HN 0.291 nan 8.310 nan 0.000 0.484 18 Q N 1.638 121.411 119.800 -0.046 0.000 1.993 18 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 18 Q C 2.067 178.034 176.000 -0.056 0.000 0.984 18 Q CA 1.519 57.295 55.803 -0.044 0.000 0.837 18 Q CB -0.641 28.070 28.738 -0.045 0.000 0.902 18 Q HN 0.533 nan 8.270 nan 0.000 0.423 19 L N -0.383 120.782 121.223 -0.097 0.000 2.129 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 19 L C 2.004 178.833 176.870 -0.068 0.000 1.087 19 L CA 1.715 56.476 54.840 -0.132 0.000 0.757 19 L CB -0.413 41.459 42.059 -0.311 0.000 0.896 19 L HN 0.374 nan 8.230 nan 0.000 0.434 20 A N -0.587 122.204 122.820 -0.049 0.000 1.874 20 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 20 A C 2.114 179.695 177.584 -0.005 0.000 1.189 20 A CA 1.266 53.297 52.037 -0.011 0.000 0.615 20 A CB -0.811 18.183 19.000 -0.010 0.000 0.830 20 A HN 0.405 nan 8.150 nan 0.000 0.443 21 L N 0.490 121.704 121.223 -0.014 0.000 2.021 21 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 21 L C 2.412 179.279 176.870 -0.004 0.000 1.074 21 L CA 2.475 57.308 54.840 -0.011 0.000 0.760 21 L CB -0.528 41.523 42.059 -0.014 0.000 0.889 21 L HN 0.466 nan 8.230 nan 0.000 0.433 22 E N -0.174 120.024 120.200 -0.002 0.000 2.070 22 E HA -0.329 4.021 4.350 -0.000 0.000 0.197 22 E C 2.066 178.680 176.600 0.023 0.000 1.004 22 E CA 1.669 58.074 56.400 0.008 0.000 0.805 22 E CB -0.421 29.284 29.700 0.008 0.000 0.744 22 E HN 0.608 nan 8.360 nan 0.000 0.451 23 K N 1.131 121.553 120.400 0.036 0.000 1.980 23 K HA -0.289 4.031 4.320 -0.000 0.000 0.223 23 K C 2.248 178.866 176.600 0.032 0.000 1.052 23 K CA 2.129 58.452 56.287 0.060 0.000 0.974 23 K CB -0.188 32.355 32.500 0.072 0.000 0.734 23 K HN -0.101 nan 8.250 nan 0.000 0.447 24 E N 0.706 120.909 120.200 0.006 0.000 2.070 24 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 24 E C 1.905 178.497 176.600 -0.013 0.000 1.004 24 E CA 1.835 58.227 56.400 -0.013 0.000 0.805 24 E CB -0.286 29.400 29.700 -0.023 0.000 0.744 24 E HN 0.435 nan 8.360 nan 0.000 0.451 25 I N 1.718 122.283 120.570 -0.009 0.000 2.185 25 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 25 I C 2.608 178.717 176.117 -0.012 0.000 1.088 25 I CA 1.744 63.036 61.300 -0.014 0.000 1.347 25 I CB -1.746 36.249 38.000 -0.008 0.000 1.041 25 I HN 0.403 nan 8.210 nan 0.000 0.415 26 I N -0.275 120.299 120.570 0.006 0.000 2.163 26 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 26 I C 2.374 178.495 176.117 0.007 0.000 1.081 26 I CA 1.326 62.636 61.300 0.016 0.000 1.353 26 I CB -0.883 37.142 38.000 0.041 0.000 1.054 26 I HN 0.129 nan 8.210 nan 0.000 0.407 27 Q N 1.933 121.737 119.800 0.008 0.000 2.297 27 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 27 Q C 2.247 178.227 176.000 -0.034 0.000 0.981 27 Q CA 2.165 57.964 55.803 -0.007 0.000 0.876 27 Q CB -0.713 28.010 28.738 -0.025 0.000 0.921 27 Q HN 0.769 nan 8.270 nan 0.000 0.446 28 R N 0.030 120.502 120.500 -0.047 0.000 2.193 28 R HA 0.181 4.521 4.340 -0.000 0.000 0.213 28 R C 2.059 178.283 176.300 -0.127 0.000 1.055 28 R CA 1.037 57.092 56.100 -0.074 0.000 0.995 28 R CB -0.423 29.838 30.300 -0.065 0.000 0.893 28 R HN 0.085 nan 8.270 nan 0.000 0.459 29 A N 1.777 124.525 122.820 -0.120 0.000 1.898 29 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 29 A C 2.207 179.628 177.584 -0.271 0.000 1.181 29 A CA 1.113 53.022 52.037 -0.213 0.000 0.620 29 A CB -0.525 18.431 19.000 -0.072 0.000 0.819 29 A HN 0.320 nan 8.150 nan 0.000 0.442 30 L N -0.872 120.308 121.223 -0.070 0.000 2.042 30 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 30 L C 2.285 179.137 176.870 -0.031 0.000 1.076 30 L CA 1.543 56.397 54.840 0.023 0.000 0.749 30 L CB -0.479 41.608 42.059 0.046 0.000 0.893 30 L HN 0.307 nan 8.230 nan 0.000 0.432 31 E N -0.512 119.636 120.200 -0.086 0.000 2.482 31 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 31 E C 1.634 178.140 176.600 -0.158 0.000 1.047 31 E CA 0.075 56.426 56.400 -0.082 0.000 0.869 31 E CB -0.230 29.431 29.700 -0.066 0.000 0.836 31 E HN 0.260 nan 8.360 nan 0.000 0.520 32 N N -0.443 118.052 118.700 -0.343 0.000 2.515 32 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 32 N C 0.094 175.248 175.510 -0.593 0.000 1.109 32 N CA 0.922 53.652 53.050 -0.534 0.000 0.903 32 N CB 0.276 38.292 38.487 -0.784 0.000 0.969 32 N HN 0.220 nan 8.380 nan 0.000 0.450 33 Y N -1.313 118.991 120.300 0.007 0.000 2.731 33 Y HA 0.412 4.962 4.550 -0.000 0.000 0.269 33 Y C 1.054 176.963 175.900 0.014 0.000 1.156 33 Y CA 0.054 58.161 58.100 0.011 0.000 1.191 33 Y CB 0.323 38.791 38.460 0.013 0.000 1.382 33 Y HN -0.042 nan 8.280 nan 0.000 0.477 34 G N 0.280 109.170 108.800 0.150 0.000 2.677 34 G HA2 0.523 4.483 3.960 -0.000 0.000 0.321 34 G HA3 0.523 4.483 3.960 -0.000 0.000 0.321 34 G C -1.289 173.672 174.900 0.103 0.000 1.449 34 G CA -0.469 44.687 45.100 0.093 0.000 1.064 34 G HN 0.716 nan 8.290 nan 0.000 0.627 35 A N 2.930 125.791 122.820 0.069 0.000 2.686 35 A HA 0.736 5.056 4.320 -0.000 0.000 0.299 35 A C 0.142 177.754 177.584 0.045 0.000 1.151 35 A CA -0.277 51.806 52.037 0.076 0.000 0.851 35 A CB 0.644 19.702 19.000 0.096 0.000 1.448 35 A HN 1.245 nan 8.150 nan 0.000 0.404 36 R N 1.702 122.225 120.500 0.038 0.000 2.623 36 R HA 0.411 4.751 4.340 -0.000 0.000 0.271 36 R C -0.544 175.764 176.300 0.013 0.000 1.043 36 R CA 0.344 56.454 56.100 0.018 0.000 1.083 36 R CB 0.456 30.764 30.300 0.014 0.000 0.974 36 R HN 0.411 nan 8.270 nan 0.000 0.436 37 V N 3.000 122.909 119.914 -0.008 0.000 3.177 37 V HA 0.394 4.514 4.120 -0.000 0.000 0.319 37 V C -0.084 175.992 176.094 -0.030 0.000 1.125 37 V CA -0.459 61.827 62.300 -0.024 0.000 1.029 37 V CB 1.995 33.787 31.823 -0.052 0.000 1.119 37 V HN 0.993 nan 8.190 nan 0.000 0.452 38 E N -0.293 119.879 120.200 -0.046 0.000 3.812 38 E HA 0.325 4.675 4.350 -0.000 0.000 0.195 38 E C -0.551 176.010 176.600 -0.064 0.000 1.229 38 E CA -0.626 55.748 56.400 -0.043 0.000 0.844 38 E CB 0.338 30.023 29.700 -0.025 0.000 3.096 38 E HN 0.540 nan 8.360 nan 0.000 0.617 39 K N 1.579 121.932 120.400 -0.077 0.000 2.123 39 K HA 0.639 4.959 4.320 -0.000 0.000 0.248 39 K C -0.650 175.814 176.600 -0.228 0.000 0.969 39 K CA -0.518 55.707 56.287 -0.102 0.000 0.882 39 K CB 1.749 34.219 32.500 -0.050 0.000 1.080 39 K HN 0.213 nan 8.250 nan 0.000 0.441 40 V N -1.197 118.575 119.914 -0.236 0.000 3.080 40 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 40 V C -1.833 174.124 176.094 -0.229 0.000 1.389 40 V CA -0.518 61.567 62.300 -0.358 0.000 1.049 40 V CB 1.825 33.625 31.823 -0.038 0.000 1.078 40 V HN 1.034 nan 8.190 nan 0.000 0.468 41 E N 0.189 120.355 120.200 -0.056 0.000 3.140 41 E HA 0.199 4.549 4.350 -0.000 0.000 0.381 41 E C -1.442 175.309 176.600 0.252 0.000 0.989 41 E CA -0.203 56.323 56.400 0.211 0.000 0.728 41 E CB 0.857 30.825 29.700 0.445 0.000 1.403 41 E HN 0.968 nan 8.360 nan 0.000 0.435 42 E N 4.355 124.672 120.200 0.195 0.000 2.231 42 E HA 0.267 4.617 4.350 -0.000 0.000 0.277 42 E C -0.306 176.339 176.600 0.074 0.000 0.999 42 E CA -0.347 56.129 56.400 0.125 0.000 0.827 42 E CB 1.044 30.883 29.700 0.231 0.000 1.101 42 E HN 0.473 nan 8.360 nan 0.000 0.393 43 L N 3.259 124.478 121.223 -0.007 0.000 2.435 43 L HA 0.422 4.762 4.340 -0.000 0.000 0.195 43 L C 1.136 177.930 176.870 -0.126 0.000 1.072 43 L CA 1.370 56.184 54.840 -0.043 0.000 0.833 43 L CB -0.443 41.588 42.059 -0.047 0.000 1.081 43 L HN 0.939 nan 8.230 nan 0.000 0.485 44 G N -0.357 108.213 108.800 -0.383 0.000 2.428 44 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.202 44 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.202 44 G C -0.327 174.253 174.900 -0.533 0.000 1.247 44 G CA -0.294 44.308 45.100 -0.829 0.000 1.020 44 G HN 0.447 nan 8.290 nan 0.000 0.529 45 L N -0.202 120.990 121.223 -0.053 0.000 2.347 45 L HA 0.643 4.983 4.340 -0.000 0.000 0.249 45 L C 0.721 177.579 176.870 -0.020 0.000 1.260 45 L CA 0.874 55.837 54.840 0.205 0.000 0.815 45 L CB 0.243 42.455 42.059 0.255 0.000 1.096 45 L HN 1.265 nan 8.230 nan 0.000 0.604 46 R N -0.688 119.766 120.500 -0.078 0.000 3.176 46 R HA 0.303 4.643 4.340 -0.000 0.000 0.284 46 R C -1.711 174.450 176.300 -0.232 0.000 0.985 46 R CA -0.820 55.007 56.100 -0.455 0.000 0.853 46 R CB 0.892 30.314 30.300 -1.464 0.000 1.309 46 R HN 0.775 nan 8.270 nan 0.000 0.528 47 R N 2.129 122.483 120.500 -0.244 0.000 2.445 47 R HA 0.494 4.834 4.340 -0.000 0.000 0.308 47 R C -0.124 176.102 176.300 -0.124 0.000 0.961 47 R CA -0.628 55.404 56.100 -0.113 0.000 0.862 47 R CB 1.399 31.648 30.300 -0.085 0.000 1.144 47 R HN 0.326 nan 8.270 nan 0.000 0.447 48 L N 0.484 121.662 121.223 -0.076 0.000 2.731 48 L HA 0.574 4.914 4.340 -0.000 0.000 0.199 48 L C 1.191 177.959 176.870 -0.171 0.000 1.976 48 L CA -0.352 54.409 54.840 -0.132 0.000 2.802 48 L CB 0.125 42.088 42.059 -0.159 0.000 2.882 48 L HN 0.683 nan 8.230 nan 0.000 0.651 49 A N -1.828 120.803 122.820 -0.314 0.000 2.419 49 A HA 0.338 4.658 4.320 -0.000 0.000 0.233 49 A C -0.524 177.010 177.584 -0.084 0.000 1.217 49 A CA 0.163 52.072 52.037 -0.212 0.000 0.944 49 A CB 0.123 19.007 19.000 -0.194 0.000 1.025 49 A HN 0.568 nan 8.150 nan 0.000 0.524 50 Y N -3.089 117.225 120.300 0.024 0.000 2.624 50 Y HA 0.701 5.251 4.550 -0.000 0.000 0.334 50 Y C -3.375 172.542 175.900 0.029 0.000 1.155 50 Y CA -3.921 54.192 58.100 0.022 0.000 1.046 50 Y CB 0.159 38.630 38.460 0.017 0.000 1.316 50 Y HN -0.103 nan 8.280 nan 0.000 0.457 51 P HA 0.375 nan 4.420 nan 0.000 0.274 51 P C -0.879 176.511 177.300 0.152 0.000 1.237 51 P CA 0.076 63.275 63.100 0.165 0.000 0.793 51 P CB 1.629 33.389 31.700 0.100 0.000 0.977 52 I N 0.970 121.604 120.570 0.106 0.000 2.649 52 I HA 0.353 4.523 4.170 -0.000 0.000 0.275 52 I C 0.164 176.313 176.117 0.054 0.000 1.153 52 I CA -0.364 60.985 61.300 0.082 0.000 1.069 52 I CB 0.561 38.617 38.000 0.094 0.000 1.227 52 I HN 0.554 nan 8.210 nan 0.000 0.505 53 A N 5.079 127.922 122.820 0.038 0.000 2.734 53 A HA -0.184 4.136 4.320 -0.000 0.000 0.296 53 A C 1.277 178.879 177.584 0.030 0.000 1.474 53 A CA 1.182 53.235 52.037 0.028 0.000 0.735 53 A CB -1.356 17.659 19.000 0.024 0.000 1.062 53 A HN 0.676 nan 8.150 nan 0.000 0.463 54 K N -1.869 118.550 120.400 0.032 0.000 3.615 54 K HA -0.209 4.111 4.320 -0.000 0.000 0.269 54 K C -0.290 176.333 176.600 0.038 0.000 1.107 54 K CA 1.866 58.171 56.287 0.031 0.000 1.059 54 K CB -1.835 30.680 32.500 0.023 0.000 1.317 54 K HN 1.455 nan 8.250 nan 0.000 0.494 55 D N 0.676 121.104 120.400 0.046 0.000 2.432 55 D HA 0.213 4.853 4.640 -0.000 0.000 0.265 55 D C -1.861 174.482 176.300 0.071 0.000 1.160 55 D CA -1.532 52.501 54.000 0.054 0.000 0.911 55 D CB 1.618 42.449 40.800 0.051 0.000 1.052 55 D HN -0.050 nan 8.370 nan 0.000 0.508 56 P HA -0.145 nan 4.420 nan 0.000 0.234 56 P C 0.143 177.502 177.300 0.099 0.000 1.162 56 P CA 0.950 64.109 63.100 0.098 0.000 0.759 56 P CB 0.507 32.259 31.700 0.087 0.000 0.813 57 Q N -0.398 119.461 119.800 0.098 0.000 2.286 57 Q HA 0.667 5.007 4.340 -0.000 0.000 0.250 57 Q C 0.705 176.806 176.000 0.169 0.000 1.021 57 Q CA -0.581 55.300 55.803 0.129 0.000 0.930 57 Q CB 1.163 29.965 28.738 0.107 0.000 1.266 57 Q HN 0.029 nan 8.270 nan 0.000 0.491 58 G N -0.903 108.060 108.800 0.271 0.000 2.975 58 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 58 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 58 G C -2.081 173.045 174.900 0.376 0.000 1.334 58 G CA -0.389 44.863 45.100 0.253 0.000 0.843 58 G HN 0.359 nan 8.290 nan 0.000 0.548 59 Y N 0.625 121.006 120.300 0.135 0.000 2.363 59 Y HA 0.678 5.228 4.550 -0.000 0.000 0.325 59 Y C -1.224 174.756 175.900 0.133 0.000 0.984 59 Y CA -1.561 56.650 58.100 0.185 0.000 1.248 59 Y CB 0.590 39.104 38.460 0.089 0.000 1.116 59 Y HN 0.274 nan 8.280 nan 0.000 0.470 60 F N 6.183 125.862 119.950 -0.450 0.000 2.370 60 F HA 0.769 5.296 4.527 -0.000 0.000 0.319 60 F C -0.114 175.397 175.800 -0.481 0.000 1.129 60 F CA -0.839 56.952 58.000 -0.349 0.000 1.109 60 F CB 1.070 39.936 39.000 -0.224 0.000 1.262 60 F HN 0.479 nan 8.300 nan 0.000 0.534 61 L N -0.985 120.173 121.223 -0.107 0.000 3.114 61 L HA 0.479 4.819 4.340 -0.000 0.000 0.253 61 L C -2.192 174.588 176.870 -0.150 0.000 0.976 61 L CA -1.179 53.564 54.840 -0.163 0.000 1.050 61 L CB 1.427 43.343 42.059 -0.238 0.000 1.514 61 L HN 0.772 nan 8.230 nan 0.000 0.403 62 W N 0.807 121.757 121.300 -0.583 0.000 3.419 62 W HA 0.761 5.421 4.660 -0.000 0.000 0.298 62 W C -2.303 173.887 176.519 -0.548 0.000 1.260 62 W CA -0.338 56.700 57.345 -0.512 0.000 1.199 62 W CB 1.226 30.569 29.460 -0.194 0.000 1.349 62 W HN 0.662 nan 8.180 nan 0.000 0.557 63 Y N 1.285 121.176 120.300 -0.681 0.000 3.141 63 Y HA 0.602 5.152 4.550 -0.000 0.000 0.290 63 Y C -0.705 174.764 175.900 -0.718 0.000 1.817 63 Y CA -1.301 56.361 58.100 -0.730 0.000 1.067 63 Y CB 0.964 39.249 38.460 -0.292 0.000 1.645 63 Y HN 0.466 nan 8.280 nan 0.000 0.470 64 Q N 1.048 120.749 119.800 -0.166 0.000 2.313 64 Q HA 0.726 5.066 4.340 -0.000 0.000 0.260 64 Q C -2.516 173.482 176.000 -0.003 0.000 0.972 64 Q CA -0.507 55.247 55.803 -0.081 0.000 0.886 64 Q CB 2.438 31.108 28.738 -0.113 0.000 1.373 64 Q HN 0.568 nan 8.270 nan 0.000 0.416 65 V N 2.494 122.445 119.914 0.061 0.000 3.048 65 V HA 0.472 4.592 4.120 -0.000 0.000 0.303 65 V C -1.049 175.129 176.094 0.140 0.000 1.214 65 V CA -0.853 61.492 62.300 0.075 0.000 0.984 65 V CB 2.038 33.904 31.823 0.073 0.000 1.054 65 V HN 0.891 nan 8.190 nan 0.000 0.430 66 E N 3.628 123.900 120.200 0.121 0.000 2.244 66 E HA 0.923 5.273 4.350 -0.000 0.000 0.266 66 E C -1.168 175.545 176.600 0.188 0.000 0.914 66 E CA -0.999 55.495 56.400 0.157 0.000 0.794 66 E CB 2.795 32.518 29.700 0.039 0.000 1.210 66 E HN 0.674 nan 8.360 nan 0.000 0.414 67 M N -2.288 117.481 119.600 0.282 0.000 3.069 67 M HA 0.333 4.813 4.480 -0.000 0.000 0.274 67 M C -3.071 173.374 176.300 0.243 0.000 1.146 67 M CA -2.281 53.152 55.300 0.222 0.000 0.807 67 M CB -0.194 32.524 32.600 0.195 0.000 1.621 67 M HN 0.079 nan 8.290 nan 0.000 0.521 68 P HA 0.157 nan 4.420 nan 0.000 0.257 68 P C -0.187 177.155 177.300 0.070 0.000 1.269 68 P CA 0.230 63.386 63.100 0.093 0.000 1.122 68 P CB -0.066 31.658 31.700 0.040 0.000 1.285 69 E N 1.456 121.749 120.200 0.156 0.000 2.333 69 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 69 E C 1.017 177.616 176.600 -0.001 0.000 1.010 69 E CA 1.361 57.822 56.400 0.101 0.000 0.841 69 E CB -0.887 28.970 29.700 0.261 0.000 0.757 69 E HN 0.370 nan 8.360 nan 0.000 0.508 70 D N 0.509 120.904 120.400 -0.008 0.000 2.133 70 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 70 D C 1.458 177.708 176.300 -0.082 0.000 0.997 70 D CA 1.222 55.200 54.000 -0.037 0.000 0.840 70 D CB 0.019 40.798 40.800 -0.035 0.000 0.947 70 D HN 0.092 nan 8.370 nan 0.000 0.452 71 R N 0.143 120.559 120.500 -0.141 0.000 2.317 71 R HA 0.079 4.419 4.340 -0.000 0.000 0.208 71 R C 1.997 178.192 176.300 -0.175 0.000 0.914 71 R CA -0.123 55.856 56.100 -0.201 0.000 1.060 71 R CB -0.436 29.631 30.300 -0.389 0.000 1.015 71 R HN -0.004 nan 8.270 nan 0.000 0.498 72 V N 1.431 121.259 119.914 -0.142 0.000 2.277 72 V HA -0.452 3.668 4.120 -0.000 0.000 0.255 72 V C 1.672 177.707 176.094 -0.097 0.000 1.074 72 V CA 2.295 64.512 62.300 -0.138 0.000 1.058 72 V CB -0.432 31.304 31.823 -0.145 0.000 0.656 72 V HN 0.473 nan 8.190 nan 0.000 0.449 73 N N 0.106 118.759 118.700 -0.078 0.000 2.018 73 N HA -0.210 4.530 4.740 -0.000 0.000 0.196 73 N C 1.586 177.070 175.510 -0.044 0.000 1.043 73 N CA 2.058 55.076 53.050 -0.053 0.000 0.856 73 N CB -0.617 37.844 38.487 -0.043 0.000 1.042 73 N HN 0.561 nan 8.380 nan 0.000 0.423 74 D N 1.744 122.112 120.400 -0.053 0.000 2.097 74 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 74 D C 2.252 178.549 176.300 -0.005 0.000 0.989 74 D CA 0.627 54.608 54.000 -0.031 0.000 0.827 74 D CB -0.161 40.614 40.800 -0.043 0.000 0.966 74 D HN 0.212 nan 8.370 nan 0.000 0.456 75 L N 0.658 121.875 121.223 -0.009 0.000 1.989 75 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 75 L C 2.488 179.377 176.870 0.033 0.000 1.071 75 L CA 2.007 56.881 54.840 0.056 0.000 0.749 75 L CB -2.020 40.098 42.059 0.100 0.000 0.890 75 L HN -0.110 nan 8.230 nan 0.000 0.431 76 A N 0.362 123.183 122.820 0.001 0.000 1.997 76 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 76 A C 2.348 179.935 177.584 0.004 0.000 1.172 76 A CA 1.637 53.672 52.037 -0.003 0.000 0.645 76 A CB -0.446 18.542 19.000 -0.020 0.000 0.813 76 A HN 0.467 nan 8.150 nan 0.000 0.454 77 R N -0.183 120.319 120.500 0.004 0.000 2.127 77 R HA -0.182 4.158 4.340 -0.000 0.000 0.228 77 R C 1.841 178.148 176.300 0.013 0.000 1.125 77 R CA 1.939 58.042 56.100 0.006 0.000 0.904 77 R CB -1.280 29.024 30.300 0.006 0.000 0.831 77 R HN 0.631 nan 8.270 nan 0.000 0.431 78 E N 1.470 121.684 120.200 0.023 0.000 2.187 78 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 78 E C 1.830 178.442 176.600 0.021 0.000 1.004 78 E CA 0.565 56.979 56.400 0.024 0.000 0.813 78 E CB -0.389 29.332 29.700 0.035 0.000 0.736 78 E HN 0.122 nan 8.360 nan 0.000 0.468 79 L N 1.394 122.631 121.223 0.022 0.000 1.997 79 L HA -0.234 4.106 4.340 -0.000 0.000 0.227 79 L C 0.960 177.838 176.870 0.013 0.000 1.087 79 L CA 1.950 56.801 54.840 0.019 0.000 0.797 79 L CB -0.775 41.292 42.059 0.015 0.000 0.902 79 L HN 0.229 nan 8.230 nan 0.000 0.441 80 R N 0.888 121.393 120.500 0.009 0.000 3.266 80 R HA 0.172 4.512 4.340 -0.000 0.000 0.224 80 R C 0.757 177.061 176.300 0.007 0.000 1.525 80 R CA -0.037 56.066 56.100 0.006 0.000 1.364 80 R CB -0.671 29.631 30.300 0.003 0.000 1.276 80 R HN 0.460 nan 8.270 nan 0.000 0.660 81 I N 0.960 121.535 120.570 0.008 0.000 4.229 81 I HA 0.064 4.234 4.170 -0.000 0.000 0.228 81 I C 0.982 177.103 176.117 0.006 0.000 0.998 81 I CA -0.398 60.907 61.300 0.007 0.000 1.530 81 I CB -0.349 37.656 38.000 0.008 0.000 1.406 81 I HN 0.231 nan 8.210 nan 0.000 0.449 82 R N 1.940 122.444 120.500 0.006 0.000 3.016 82 R HA -0.067 4.273 4.340 -0.000 0.000 0.285 82 R C 0.585 176.889 176.300 0.007 0.000 1.041 82 R CA 0.322 56.426 56.100 0.006 0.000 1.196 82 R CB -0.277 30.026 30.300 0.005 0.000 1.160 82 R HN 0.358 nan 8.270 nan 0.000 0.530 83 D N 0.277 120.681 120.400 0.007 0.000 2.214 83 D HA -0.035 4.605 4.640 -0.000 0.000 0.217 83 D C 1.489 177.796 176.300 0.012 0.000 0.973 83 D CA 0.830 54.835 54.000 0.009 0.000 0.880 83 D CB -0.305 40.500 40.800 0.009 0.000 1.031 83 D HN 0.390 nan 8.370 nan 0.000 0.468 84 N N 1.173 119.879 118.700 0.010 0.000 2.021 84 N HA -0.134 4.606 4.740 -0.000 0.000 0.198 84 N C 1.164 176.683 175.510 0.015 0.000 1.041 84 N CA 0.989 54.046 53.050 0.012 0.000 0.862 84 N CB -0.719 37.770 38.487 0.003 0.000 1.048 84 N HN 0.198 nan 8.380 nan 0.000 0.427 85 V N 2.100 122.021 119.914 0.012 0.000 2.382 85 V HA 0.091 4.211 4.120 -0.000 0.000 0.250 85 V C 1.241 177.341 176.094 0.010 0.000 1.069 85 V CA -0.315 61.994 62.300 0.014 0.000 1.130 85 V CB -0.001 31.830 31.823 0.014 0.000 1.165 85 V HN 0.074 nan 8.190 nan 0.000 0.483 86 R N 4.686 125.190 120.500 0.007 0.000 2.060 86 R HA 0.389 4.729 4.340 -0.000 0.000 0.218 86 R C 0.584 176.879 176.300 -0.008 0.000 1.200 86 R CA 0.854 56.952 56.100 -0.002 0.000 0.935 86 R CB -0.258 30.034 30.300 -0.012 0.000 0.814 86 R HN 0.749 nan 8.270 nan 0.000 0.460 87 R N -0.901 119.585 120.500 -0.024 0.000 2.728 87 R HA 0.335 4.675 4.340 -0.000 0.000 0.274 87 R C -0.111 176.165 176.300 -0.040 0.000 1.030 87 R CA -0.380 55.705 56.100 -0.024 0.000 0.876 87 R CB 1.690 31.974 30.300 -0.026 0.000 1.259 87 R HN 0.163 nan 8.270 nan 0.000 0.468 88 V N -1.846 118.053 119.914 -0.024 0.000 6.654 88 V HA 0.823 4.943 4.120 -0.000 0.000 0.271 88 V C -0.505 175.578 176.094 -0.019 0.000 1.660 88 V CA -0.457 61.828 62.300 -0.025 0.000 0.586 88 V CB 1.086 32.917 31.823 0.013 0.000 1.532 88 V HN 0.738 nan 8.190 nan 0.000 0.371 89 M N -0.687 118.922 119.600 0.016 0.000 2.755 89 M HA 0.745 5.225 4.480 -0.000 0.000 0.276 89 M C -1.726 174.622 176.300 0.081 0.000 1.129 89 M CA -0.036 55.286 55.300 0.037 0.000 0.832 89 M CB 1.600 34.220 32.600 0.033 0.000 1.700 89 M HN 0.941 nan 8.290 nan 0.000 0.518 90 V N 2.421 122.383 119.914 0.079 0.000 3.155 90 V HA 1.044 5.164 4.120 -0.000 0.000 0.313 90 V C -1.804 174.384 176.094 0.158 0.000 1.162 90 V CA -0.019 62.350 62.300 0.115 0.000 1.048 90 V CB 2.309 34.150 31.823 0.030 0.000 1.092 90 V HN 1.089 nan 8.190 nan 0.000 0.447 91 V N 2.587 122.637 119.914 0.226 0.000 3.258 91 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 91 V C -0.636 175.595 176.094 0.228 0.000 1.489 91 V CA -0.170 62.255 62.300 0.208 0.000 1.062 91 V CB 2.372 34.313 31.823 0.196 0.000 1.116 91 V HN 1.002 nan 8.190 nan 0.000 0.464 92 K N 0.545 121.038 120.400 0.154 0.000 2.344 92 K HA 0.608 4.928 4.320 -0.000 0.000 0.229 92 K C -0.189 176.463 176.600 0.086 0.000 1.112 92 K CA 0.533 56.881 56.287 0.101 0.000 0.850 92 K CB 0.160 32.707 32.500 0.079 0.000 1.311 92 K HN 0.510 nan 8.250 nan 0.000 0.448 93 S N 0.269 116.019 115.700 0.083 0.000 2.572 93 S HA 0.184 4.654 4.470 -0.000 0.000 0.274 93 S C -0.854 173.788 174.600 0.070 0.000 1.150 93 S CA -0.555 57.695 58.200 0.084 0.000 0.944 93 S CB 1.751 64.992 63.200 0.069 0.000 1.071 93 S HN 0.125 nan 8.310 nan 0.000 0.479 94 Q N 1.725 121.573 119.800 0.079 0.000 2.291 94 Q HA 0.162 4.502 4.340 -0.000 0.000 0.211 94 Q C -0.489 175.525 176.000 0.024 0.000 0.925 94 Q CA 0.162 55.981 55.803 0.026 0.000 0.949 94 Q CB -0.552 28.205 28.738 0.032 0.000 1.015 94 Q HN 0.716 nan 8.270 nan 0.000 0.477 95 E N 1.181 121.414 120.200 0.056 0.000 1.528 95 E HA -0.214 4.136 4.350 -0.000 0.000 0.362 95 E C -1.715 174.926 176.600 0.067 0.000 0.620 95 E CA 0.358 56.811 56.400 0.088 0.000 1.358 95 E CB 0.204 29.990 29.700 0.144 0.000 0.392 95 E HN 0.364 nan 8.360 nan 0.000 0.391 96 P HA -0.101 nan 4.420 nan 0.000 0.244 96 P C -0.130 177.238 177.300 0.113 0.000 1.211 96 P CA 0.589 63.735 63.100 0.076 0.000 0.760 96 P CB -0.124 31.623 31.700 0.078 0.000 0.961 97 F N 1.184 121.136 119.950 0.004 0.000 2.405 97 F HA 0.359 4.886 4.527 0.000 0.000 0.355 97 F C 0.023 175.820 175.800 -0.005 0.000 1.121 97 F CA -1.174 56.826 58.000 0.000 0.000 1.112 97 F CB 0.320 39.321 39.000 0.001 0.000 1.126 97 F HN -0.358 nan 8.300 nan 0.000 0.481 98 L N 5.214 126.144 121.223 -0.489 0.000 2.568 98 L HA 0.740 5.080 4.340 -0.000 0.000 0.187 98 L C 1.235 177.663 176.870 -0.737 0.000 1.489 98 L CA 0.762 55.267 54.840 -0.558 0.000 3.061 98 L CB -1.086 40.847 42.059 -0.210 0.000 2.895 98 L HN 0.797 nan 8.230 nan 0.000 0.999 99 A N -2.536 120.126 122.820 -0.263 0.000 2.410 99 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 99 A C 1.327 178.889 177.584 -0.037 0.000 2.887 99 A CA -0.109 51.872 52.037 -0.093 0.000 1.569 99 A CB -1.130 17.788 19.000 -0.137 0.000 0.172 99 A HN 0.382 nan 8.150 nan 0.000 0.550 100 N N 1.165 119.831 118.700 -0.057 0.000 2.188 100 N HA 0.083 4.823 4.740 -0.000 0.000 0.184 100 N C 1.218 176.723 175.510 -0.010 0.000 1.018 100 N CA 1.255 54.284 53.050 -0.034 0.000 0.858 100 N CB -0.211 38.250 38.487 -0.044 0.000 0.989 100 N HN 0.767 nan 8.380 nan 0.000 0.426 101 A N 0.000 122.821 122.820 0.002 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.046 52.037 0.014 0.000 0.836 101 A CB 0.000 19.012 19.000 0.020 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486