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 3d5c_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.262 122.832 120.570 -0.001 0.000 2.834 4 I HA 0.359 4.529 4.170 -0.000 0.000 0.305 4 I C -0.080 176.036 176.117 -0.002 0.000 1.008 4 I CA -0.248 61.051 61.300 -0.002 0.000 1.273 4 I CB 1.010 39.008 38.000 -0.002 0.000 1.432 4 I HN 0.247 nan 8.210 nan 0.000 0.557 5 R N 4.551 125.050 120.500 -0.002 0.000 2.510 5 R HA 0.551 4.891 4.340 -0.000 0.000 0.287 5 R C -1.176 175.123 176.300 -0.003 0.000 1.084 5 R CA -0.487 55.612 56.100 -0.002 0.000 0.934 5 R CB 1.981 32.280 30.300 -0.002 0.000 1.201 5 R HN 0.736 nan 8.270 nan 0.000 0.431 6 I N 0.669 121.238 120.570 -0.003 0.000 2.460 6 I HA 0.578 4.748 4.170 -0.000 0.000 0.298 6 I C -0.904 175.211 176.117 -0.004 0.000 0.989 6 I CA -0.820 60.477 61.300 -0.004 0.000 1.173 6 I CB 1.854 39.851 38.000 -0.004 0.000 1.338 6 I HN 0.266 nan 8.210 nan 0.000 0.456 7 K N 6.064 126.460 120.400 -0.007 0.000 2.345 7 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 7 K C -1.424 175.169 176.600 -0.012 0.000 0.934 7 K CA -0.670 55.613 56.287 -0.008 0.000 0.801 7 K CB 2.348 34.842 32.500 -0.009 0.000 1.137 7 K HN 0.581 nan 8.250 nan 0.000 0.424 8 L N 4.243 125.461 121.223 -0.010 0.000 2.387 8 L HA 0.366 4.706 4.340 -0.000 0.000 0.259 8 L C 0.003 176.861 176.870 -0.020 0.000 1.050 8 L CA -0.155 54.675 54.840 -0.016 0.000 0.922 8 L CB 0.761 42.814 42.059 -0.010 0.000 1.280 8 L HN 0.226 nan 8.230 nan 0.000 0.449 9 R N 1.315 121.790 120.500 -0.041 0.000 2.234 9 R HA 0.780 5.120 4.340 -0.000 0.000 0.324 9 R C 0.372 176.592 176.300 -0.132 0.000 1.054 9 R CA -0.332 55.729 56.100 -0.064 0.000 0.912 9 R CB 1.347 31.604 30.300 -0.072 0.000 1.030 9 R HN 0.644 nan 8.270 nan 0.000 0.455 10 G N 1.280 109.995 108.800 -0.142 0.000 2.682 10 G HA2 0.397 4.357 3.960 -0.000 0.000 0.303 10 G HA3 0.397 4.357 3.960 -0.000 0.000 0.303 10 G C -0.696 174.081 174.900 -0.205 0.000 1.341 10 G CA -0.634 44.309 45.100 -0.262 0.000 0.784 10 G HN 0.415 nan 8.290 nan 0.000 0.497 11 F N -0.597 119.405 119.950 0.085 0.000 2.429 11 F HA 0.307 4.834 4.527 0.000 0.000 0.245 11 F C 0.986 176.843 175.800 0.096 0.000 1.048 11 F CA -0.149 57.932 58.000 0.136 0.000 1.013 11 F CB 0.185 39.236 39.000 0.085 0.000 1.141 11 F HN 0.224 nan 8.300 nan 0.000 0.653 12 D N 0.963 121.503 120.400 0.233 0.000 2.502 12 D HA -0.097 4.543 4.640 -0.000 0.000 0.249 12 D C 1.225 177.423 176.300 -0.169 0.000 1.188 12 D CA 0.362 54.368 54.000 0.010 0.000 0.890 12 D CB 0.151 40.939 40.800 -0.020 0.000 1.140 12 D HN 0.423 nan 8.370 nan 0.000 0.505 13 H N 3.479 122.333 119.070 -0.361 0.000 2.524 13 H HA -0.016 4.540 4.556 -0.000 0.000 0.282 13 H C 0.915 176.130 175.328 -0.188 0.000 1.016 13 H CA 0.682 56.451 56.048 -0.465 0.000 1.270 13 H CB 0.271 29.636 29.762 -0.662 0.000 1.394 13 H HN 0.372 nan 8.280 nan 0.000 0.568 14 K N 0.824 120.848 120.400 -0.628 0.000 2.057 14 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 14 K C 2.433 178.932 176.600 -0.169 0.000 1.050 14 K CA 1.897 57.966 56.287 -0.363 0.000 0.935 14 K CB 0.005 32.298 32.500 -0.344 0.000 0.715 14 K HN 0.485 nan 8.250 nan 0.000 0.439 15 T N -0.395 114.072 114.554 -0.144 0.000 3.014 15 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 15 T C 1.750 176.413 174.700 -0.061 0.000 1.078 15 T CA 0.255 62.308 62.100 -0.077 0.000 1.135 15 T CB 0.055 68.893 68.868 -0.050 0.000 0.895 15 T HN -0.031 nan 8.240 nan 0.000 0.480 16 L N 1.505 122.683 121.223 -0.075 0.000 2.341 16 L HA 0.152 4.492 4.340 -0.000 0.000 0.214 16 L C 2.014 178.867 176.870 -0.028 0.000 1.115 16 L CA 1.595 56.405 54.840 -0.049 0.000 0.820 16 L CB -0.678 41.346 42.059 -0.060 0.000 0.944 16 L HN 0.309 nan 8.230 nan 0.000 0.452 17 D N -0.316 120.066 120.400 -0.030 0.000 2.162 17 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 17 D C 2.091 178.386 176.300 -0.010 0.000 0.967 17 D CA 1.189 55.187 54.000 -0.004 0.000 0.840 17 D CB 0.478 41.287 40.800 0.016 0.000 0.972 17 D HN 0.206 nan 8.370 nan 0.000 0.482 18 A N 0.156 122.963 122.820 -0.022 0.000 1.930 18 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 18 A C 2.317 179.893 177.584 -0.014 0.000 1.175 18 A CA 2.196 54.222 52.037 -0.018 0.000 0.627 18 A CB -0.720 18.266 19.000 -0.024 0.000 0.815 18 A HN 0.364 nan 8.150 nan 0.000 0.443 19 S N -0.204 115.486 115.700 -0.017 0.000 2.436 19 S HA 0.209 4.679 4.470 -0.000 0.000 0.228 19 S C 1.990 176.584 174.600 -0.010 0.000 1.014 19 S CA 0.972 59.163 58.200 -0.014 0.000 0.950 19 S CB -0.370 62.819 63.200 -0.018 0.000 0.784 19 S HN 0.757 nan 8.310 nan 0.000 0.504 20 A N 1.554 124.369 122.820 -0.007 0.000 1.930 20 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 20 A C 2.288 179.872 177.584 -0.000 0.000 1.176 20 A CA 1.182 53.219 52.037 -0.001 0.000 0.632 20 A CB -0.745 18.257 19.000 0.004 0.000 0.819 20 A HN 0.584 nan 8.150 nan 0.000 0.445 21 Q N -0.650 119.149 119.800 -0.001 0.000 2.167 21 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 21 Q C 2.063 178.062 176.000 -0.002 0.000 0.970 21 Q CA 1.316 57.119 55.803 0.000 0.000 0.855 21 Q CB -0.043 28.696 28.738 0.001 0.000 0.911 21 Q HN 0.414 nan 8.270 nan 0.000 0.438 22 K N 0.930 121.328 120.400 -0.004 0.000 2.031 22 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 22 K C 1.982 178.579 176.600 -0.004 0.000 1.049 22 K CA 1.059 57.343 56.287 -0.004 0.000 0.939 22 K CB -0.364 32.132 32.500 -0.007 0.000 0.717 22 K HN 0.306 nan 8.250 nan 0.000 0.438 23 I N 0.883 121.451 120.570 -0.004 0.000 2.208 23 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 23 I C 2.291 178.407 176.117 -0.002 0.000 1.097 23 I CA 0.803 62.101 61.300 -0.003 0.000 1.363 23 I CB -0.270 37.728 38.000 -0.004 0.000 1.051 23 I HN -0.129 nan 8.210 nan 0.000 0.413 24 V N 0.963 120.876 119.914 -0.001 0.000 2.287 24 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 24 V C 2.356 178.450 176.094 -0.000 0.000 1.053 24 V CA 2.047 64.347 62.300 -0.000 0.000 1.027 24 V CB -0.713 31.110 31.823 0.001 0.000 0.646 24 V HN 0.469 nan 8.190 nan 0.000 0.447 25 E N 0.325 120.524 120.200 -0.001 0.000 2.106 25 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 25 E C 2.332 178.932 176.600 -0.001 0.000 0.984 25 E CA 1.201 57.600 56.400 -0.001 0.000 0.806 25 E CB -0.366 29.333 29.700 -0.001 0.000 0.750 25 E HN 0.607 nan 8.360 nan 0.000 0.458 26 A N 1.851 124.670 122.820 -0.002 0.000 1.851 26 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 26 A C 2.405 179.988 177.584 -0.002 0.000 1.195 26 A CA 2.007 54.043 52.037 -0.002 0.000 0.622 26 A CB -0.849 18.149 19.000 -0.003 0.000 0.831 26 A HN 0.301 nan 8.150 nan 0.000 0.444 27 A N -0.693 122.126 122.820 -0.002 0.000 1.832 27 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 27 A C 2.255 179.838 177.584 -0.001 0.000 1.200 27 A CA 1.456 53.492 52.037 -0.001 0.000 0.610 27 A CB -0.614 18.385 19.000 -0.001 0.000 0.842 27 A HN 0.491 nan 8.150 nan 0.000 0.444 28 R N -0.874 119.626 120.500 -0.001 0.000 2.112 28 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 28 R C 2.355 178.655 176.300 -0.000 0.000 1.137 28 R CA 1.838 57.938 56.100 -0.000 0.000 0.944 28 R CB -0.345 29.955 30.300 0.000 0.000 0.857 28 R HN 0.514 nan 8.270 nan 0.000 0.435 29 R N 0.933 121.433 120.500 -0.000 0.000 2.346 29 R HA -0.049 4.291 4.340 -0.000 0.000 0.199 29 R C 0.454 176.753 176.300 -0.001 0.000 1.015 29 R CA 1.267 57.366 56.100 -0.001 0.000 1.058 29 R CB 0.193 30.492 30.300 -0.001 0.000 0.921 29 R HN 0.217 nan 8.270 nan 0.000 0.475 30 S N -2.586 113.113 115.700 -0.001 0.000 3.082 30 S HA 0.369 4.839 4.470 -0.000 0.000 0.253 30 S C 0.049 174.648 174.600 -0.001 0.000 0.961 30 S CA -0.204 57.996 58.200 -0.001 0.000 1.129 30 S CB 1.313 64.512 63.200 -0.001 0.000 1.083 30 S HN 0.348 nan 8.310 nan 0.000 0.605 31 G N 0.995 109.795 108.800 -0.001 0.000 2.474 31 G HA2 0.642 4.602 3.960 -0.000 0.000 0.234 31 G HA3 0.642 4.602 3.960 -0.000 0.000 0.234 31 G C -0.263 174.637 174.900 -0.001 0.000 1.204 31 G CA -0.016 45.083 45.100 -0.001 0.000 0.939 31 G HN 0.762 nan 8.290 nan 0.000 0.491 32 A N -0.664 122.156 122.820 -0.001 0.000 2.372 32 A HA 0.671 4.991 4.320 -0.000 0.000 0.271 32 A C 0.546 178.130 177.584 -0.000 0.000 1.470 32 A CA 0.093 52.130 52.037 -0.000 0.000 0.827 32 A CB -0.364 18.636 19.000 -0.000 0.000 1.405 32 A HN 0.679 nan 8.150 nan 0.000 0.536 33 Q N -1.414 118.386 119.800 -0.000 0.000 2.394 33 Q HA 0.493 4.833 4.340 -0.000 0.000 0.248 33 Q C -1.258 174.742 176.000 0.000 0.000 0.992 33 Q CA 0.046 55.849 55.803 0.000 0.000 0.888 33 Q CB 1.101 29.839 28.738 0.000 0.000 1.257 33 Q HN 0.347 nan 8.270 nan 0.000 0.462 34 V N 1.591 121.505 119.914 0.000 0.000 2.610 34 V HA 0.156 4.276 4.120 -0.000 0.000 0.298 34 V C -0.566 175.528 176.094 0.001 0.000 1.067 34 V CA -0.889 61.411 62.300 0.000 0.000 0.894 34 V CB 1.962 33.785 31.823 0.000 0.000 1.015 34 V HN 0.924 nan 8.190 nan 0.000 0.432 35 S N 3.706 119.407 115.700 0.001 0.000 2.525 35 S HA 0.433 4.903 4.470 -0.000 0.000 0.285 35 S C 0.808 175.409 174.600 0.002 0.000 1.283 35 S CA 0.205 58.406 58.200 0.002 0.000 1.072 35 S CB 1.099 64.300 63.200 0.001 0.000 0.867 35 S HN 1.299 nan 8.310 nan 0.000 0.492 36 G N 2.809 111.610 108.800 0.003 0.000 2.647 36 G HA2 0.373 4.333 3.960 -0.000 0.000 0.271 36 G HA3 0.373 4.333 3.960 -0.000 0.000 0.271 36 G C -2.744 172.159 174.900 0.005 0.000 1.300 36 G CA -1.505 43.598 45.100 0.004 0.000 0.997 36 G HN 0.630 nan 8.290 nan 0.000 0.533 37 P HA 0.128 nan 4.420 nan 0.000 0.260 37 P C -0.356 176.951 177.300 0.012 0.000 1.207 37 P CA 0.460 63.566 63.100 0.010 0.000 0.780 37 P CB 0.189 31.897 31.700 0.013 0.000 0.789 38 I N 6.360 126.936 120.570 0.011 0.000 2.377 38 I HA 0.229 4.399 4.170 -0.000 0.000 0.282 38 I C -1.922 174.205 176.117 0.016 0.000 1.091 38 I CA -2.535 58.771 61.300 0.011 0.000 1.207 38 I CB 0.974 38.978 38.000 0.007 0.000 1.429 38 I HN 0.086 nan 8.210 nan 0.000 0.491 39 P HA 0.151 nan 4.420 nan 0.000 0.267 39 P C -0.574 176.739 177.300 0.020 0.000 1.205 39 P CA 0.211 63.330 63.100 0.031 0.000 0.765 39 P CB 1.040 32.761 31.700 0.035 0.000 0.828 40 L N 5.243 126.478 121.223 0.021 0.000 2.358 40 L HA 0.443 4.783 4.340 -0.000 0.000 0.268 40 L C -1.729 175.138 176.870 -0.006 0.000 1.032 40 L CA -2.697 52.146 54.840 0.006 0.000 0.805 40 L CB 0.820 42.881 42.059 0.004 0.000 1.253 40 L HN 0.208 nan 8.230 nan 0.000 0.452 41 P HA -0.031 nan 4.420 nan 0.000 0.256 41 P C -0.391 176.875 177.300 -0.056 0.000 1.189 41 P CA 0.051 63.129 63.100 -0.035 0.000 0.808 41 P CB -0.149 31.532 31.700 -0.031 0.000 0.793 42 T N 5.958 120.454 114.554 -0.096 0.000 2.765 42 T HA 0.039 4.389 4.350 -0.000 0.000 0.284 42 T C 0.843 175.462 174.700 -0.134 0.000 0.946 42 T CA -0.206 61.791 62.100 -0.171 0.000 1.185 42 T CB -0.207 68.424 68.868 -0.394 0.000 0.887 42 T HN 0.186 nan 8.240 nan 0.000 0.532 43 R N 3.107 123.554 120.500 -0.089 0.000 2.401 43 R HA 0.344 4.684 4.340 -0.000 0.000 0.299 43 R C -0.496 175.763 176.300 -0.069 0.000 1.064 43 R CA -0.261 55.800 56.100 -0.065 0.000 1.000 43 R CB 0.229 30.508 30.300 -0.036 0.000 0.973 43 R HN 0.326 nan 8.270 nan 0.000 0.438 44 V N 4.106 123.970 119.914 -0.083 0.000 2.735 44 V HA 0.364 4.484 4.120 -0.000 0.000 0.310 44 V C 0.345 176.355 176.094 -0.141 0.000 1.061 44 V CA -1.004 61.239 62.300 -0.094 0.000 0.913 44 V CB 2.520 34.284 31.823 -0.098 0.000 1.005 44 V HN 0.551 nan 8.190 nan 0.000 0.428 45 R N 3.500 123.883 120.500 -0.194 0.000 2.230 45 R HA 0.390 4.730 4.340 -0.000 0.000 0.337 45 R C -0.286 175.715 176.300 -0.499 0.000 1.063 45 R CA -0.376 55.478 56.100 -0.410 0.000 0.935 45 R CB 0.762 30.745 30.300 -0.528 0.000 1.121 45 R HN 0.588 nan 8.270 nan 0.000 0.486 46 R N 3.353 123.621 120.500 -0.387 0.000 2.248 46 R HA 0.198 4.538 4.340 -0.000 0.000 0.337 46 R C -0.380 175.779 176.300 -0.235 0.000 1.106 46 R CA 0.092 56.039 56.100 -0.254 0.000 0.959 46 R CB 0.283 30.477 30.300 -0.176 0.000 1.075 46 R HN 0.336 nan 8.270 nan 0.000 0.480 47 F N 2.176 122.151 119.950 0.042 0.000 2.371 47 F HA 0.144 4.671 4.527 -0.000 0.000 0.363 47 F C 1.120 176.935 175.800 0.026 0.000 1.122 47 F CA -0.646 57.386 58.000 0.053 0.000 1.129 47 F CB 1.330 40.397 39.000 0.111 0.000 1.173 47 F HN 0.375 nan 8.300 nan 0.000 0.489 48 T N 1.058 115.735 114.554 0.204 0.000 2.928 48 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 48 T C -0.498 174.247 174.700 0.075 0.000 1.008 48 T CA -0.762 61.412 62.100 0.124 0.000 1.057 48 T CB 2.160 71.087 68.868 0.098 0.000 1.018 48 T HN 0.477 nan 8.240 nan 0.000 0.493 49 V N 1.179 121.096 119.914 0.005 0.000 3.285 49 V HA 0.441 4.561 4.120 -0.000 0.000 0.293 49 V C -1.727 174.340 176.094 -0.045 0.000 1.563 49 V CA -1.205 61.086 62.300 -0.014 0.000 1.058 49 V CB 2.048 33.863 31.823 -0.012 0.000 1.142 49 V HN 0.981 nan 8.190 nan 0.000 0.470 50 I N 1.826 122.385 120.570 -0.019 0.000 2.664 50 I HA 0.551 4.721 4.170 -0.000 0.000 0.308 50 I C 1.285 177.395 176.117 -0.013 0.000 0.984 50 I CA -0.255 61.038 61.300 -0.011 0.000 1.213 50 I CB 1.281 39.300 38.000 0.030 0.000 1.379 50 I HN 0.726 nan 8.210 nan 0.000 0.501 51 R N 2.725 123.212 120.500 -0.021 0.000 2.056 51 R HA 0.072 4.412 4.340 -0.000 0.000 0.220 51 R C 1.177 177.483 176.300 0.010 0.000 1.187 51 R CA 0.872 56.958 56.100 -0.022 0.000 0.932 51 R CB -0.668 29.596 30.300 -0.060 0.000 0.821 51 R HN 0.819 nan 8.270 nan 0.000 0.449 52 G N 1.079 109.880 108.800 0.001 0.000 2.794 52 G HA2 0.024 3.984 3.960 -0.000 0.000 0.249 52 G HA3 0.024 3.984 3.960 -0.000 0.000 0.249 52 G C -1.819 173.167 174.900 0.143 0.000 1.236 52 G CA -0.811 44.327 45.100 0.062 0.000 0.880 52 G HN 0.178 nan 8.290 nan 0.000 0.586 53 P HA 0.129 nan 4.420 nan 0.000 0.220 53 P C 1.070 178.497 177.300 0.212 0.000 1.154 53 P CA 0.201 63.402 63.100 0.168 0.000 0.837 53 P CB 0.245 32.044 31.700 0.166 0.000 0.815 54 F N 1.427 121.438 119.950 0.102 0.000 2.220 54 F HA 0.182 4.709 4.527 0.000 0.000 0.266 54 F C 0.160 175.942 175.800 -0.031 0.000 1.279 54 F CA 0.769 58.787 58.000 0.029 0.000 1.066 54 F CB -0.296 38.709 39.000 0.009 0.000 0.981 54 F HN -0.332 nan 8.300 nan 0.000 0.537 55 K N 0.483 120.882 120.400 -0.001 0.000 2.483 55 K HA 0.391 4.711 4.320 -0.000 0.000 0.256 55 K C -1.817 174.433 176.600 -0.583 0.000 0.961 55 K CA -0.268 55.883 56.287 -0.227 0.000 0.873 55 K CB 0.698 33.096 32.500 -0.170 0.000 1.107 55 K HN 0.371 nan 8.250 nan 0.000 0.432 56 H N 3.090 122.182 119.070 0.037 0.000 2.733 56 H HA 0.139 4.695 4.556 -0.000 0.000 0.230 56 H C -0.854 174.479 175.328 0.008 0.000 1.402 56 H CA -0.616 55.448 56.048 0.028 0.000 1.464 56 H CB 0.794 30.575 29.762 0.031 0.000 1.877 56 H HN 0.441 nan 8.280 nan 0.000 0.593 57 K N 2.939 123.378 120.400 0.066 0.000 2.989 57 K HA 0.052 4.372 4.320 -0.000 0.000 0.264 57 K C 0.026 176.653 176.600 0.045 0.000 1.228 57 K CA 0.424 56.736 56.287 0.041 0.000 1.186 57 K CB -0.519 31.989 32.500 0.014 0.000 1.409 57 K HN 0.688 nan 8.250 nan 0.000 0.271 58 D N -3.006 117.430 120.400 0.060 0.000 2.798 58 D HA -0.079 4.561 4.640 -0.000 0.000 0.265 58 D C -0.226 176.087 176.300 0.021 0.000 1.223 58 D CA -0.144 53.879 54.000 0.038 0.000 0.743 58 D CB 0.134 40.961 40.800 0.044 0.000 1.276 58 D HN -0.036 nan 8.370 nan 0.000 0.421 59 S N -1.210 114.485 115.700 -0.008 0.000 3.402 59 S HA -0.368 4.102 4.470 -0.000 0.000 0.329 59 S C 0.485 175.043 174.600 -0.070 0.000 1.194 59 S CA 1.377 59.552 58.200 -0.041 0.000 0.951 59 S CB -2.116 61.058 63.200 -0.043 0.000 0.975 59 S HN 1.025 nan 8.310 nan 0.000 0.574 60 R N 0.080 120.542 120.500 -0.063 0.000 2.679 60 R HA 0.656 4.996 4.340 -0.000 0.000 0.269 60 R C -0.057 176.118 176.300 -0.208 0.000 1.076 60 R CA -0.412 55.633 56.100 -0.091 0.000 1.160 60 R CB 0.378 30.651 30.300 -0.045 0.000 1.054 60 R HN 0.389 nan 8.270 nan 0.000 0.507 61 E N 0.607 120.648 120.200 -0.264 0.000 2.244 61 E HA 0.331 4.681 4.350 -0.000 0.000 0.266 61 E C -1.244 175.002 176.600 -0.590 0.000 0.914 61 E CA -0.728 55.387 56.400 -0.475 0.000 0.794 61 E CB 1.210 30.698 29.700 -0.352 0.000 1.210 61 E HN 0.775 nan 8.360 nan 0.000 0.414 62 H N 0.532 119.276 119.070 -0.543 0.000 2.980 62 H HA 0.607 5.163 4.556 0.000 0.000 0.367 62 H C -1.006 173.885 175.328 -0.728 0.000 1.206 62 H CA -0.911 54.780 56.048 -0.595 0.000 1.126 62 H CB 0.843 30.473 29.762 -0.221 0.000 1.838 62 H HN 0.292 nan 8.280 nan 0.000 0.552 63 F N -0.280 119.822 119.950 0.255 0.000 2.691 63 F HA 0.412 4.939 4.527 -0.000 0.000 0.334 63 F C -0.370 175.488 175.800 0.097 0.000 1.107 63 F CA -1.045 57.052 58.000 0.162 0.000 0.991 63 F CB 1.910 40.991 39.000 0.135 0.000 1.400 63 F HN 0.731 nan 8.300 nan 0.000 0.503 64 E N 0.385 120.739 120.200 0.257 0.000 2.308 64 E HA 0.558 4.908 4.350 -0.000 0.000 0.275 64 E C -2.059 174.560 176.600 0.031 0.000 0.890 64 E CA -1.036 55.405 56.400 0.067 0.000 0.754 64 E CB 2.615 32.322 29.700 0.013 0.000 1.207 64 E HN 0.501 nan 8.360 nan 0.000 0.426 65 L N 2.898 124.092 121.223 -0.048 0.000 2.270 65 L HA 0.340 4.680 4.340 -0.000 0.000 0.286 65 L C -0.549 176.311 176.870 -0.016 0.000 1.059 65 L CA -0.480 54.325 54.840 -0.058 0.000 0.839 65 L CB 0.397 42.428 42.059 -0.048 0.000 1.221 65 L HN 0.480 nan 8.230 nan 0.000 0.431 66 R N 3.507 124.020 120.500 0.022 0.000 2.309 66 R HA 0.215 4.555 4.340 -0.000 0.000 0.331 66 R C -0.511 175.976 176.300 0.313 0.000 1.116 66 R CA -0.012 56.150 56.100 0.104 0.000 0.970 66 R CB -0.244 30.172 30.300 0.194 0.000 1.024 66 R HN 0.529 nan 8.270 nan 0.000 0.472 67 T N 4.341 119.010 114.554 0.192 0.000 2.929 67 T HA 0.213 4.563 4.350 -0.000 0.000 0.331 67 T C -0.073 174.668 174.700 0.070 0.000 1.120 67 T CA -0.568 61.681 62.100 0.249 0.000 0.973 67 T CB 0.210 69.188 68.868 0.185 0.000 1.036 67 T HN 0.434 nan 8.240 nan 0.000 0.502 68 H N 2.173 121.301 119.070 0.097 0.000 2.581 68 H HA 0.518 5.074 4.556 -0.000 0.000 0.369 68 H C 0.550 175.886 175.328 0.013 0.000 1.351 68 H CA -0.044 56.037 56.048 0.055 0.000 1.434 68 H CB 0.604 30.413 29.762 0.079 0.000 1.558 68 H HN 0.372 nan 8.280 nan 0.000 0.608 69 N N 0.653 119.442 118.700 0.148 0.000 2.406 69 N HA 0.307 5.047 4.740 -0.000 0.000 0.283 69 N C -1.211 174.338 175.510 0.065 0.000 1.074 69 N CA -0.685 52.406 53.050 0.069 0.000 0.916 69 N CB 2.390 40.894 38.487 0.028 0.000 1.639 69 N HN 0.450 nan 8.380 nan 0.000 0.485 70 R N 1.000 121.524 120.500 0.041 0.000 2.604 70 R HA 0.517 4.857 4.340 -0.000 0.000 0.281 70 R C -1.298 175.012 176.300 0.016 0.000 1.020 70 R CA -0.870 55.248 56.100 0.031 0.000 0.899 70 R CB 2.476 32.796 30.300 0.032 0.000 1.205 70 R HN 0.348 nan 8.270 nan 0.000 0.450 71 L N 2.754 123.985 121.223 0.013 0.000 2.341 71 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 71 L C -1.389 175.485 176.870 0.005 0.000 1.005 71 L CA -0.629 54.215 54.840 0.007 0.000 0.818 71 L CB 2.234 44.296 42.059 0.005 0.000 1.259 71 L HN 0.381 nan 8.230 nan 0.000 0.418 72 V N 3.697 123.612 119.914 0.003 0.000 2.567 72 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 72 V C -1.315 174.779 176.094 0.001 0.000 1.047 72 V CA -0.706 61.595 62.300 0.002 0.000 0.880 72 V CB 1.874 33.699 31.823 0.002 0.000 1.009 72 V HN 0.705 nan 8.190 nan 0.000 0.429 73 D N 5.253 125.653 120.400 0.001 0.000 2.198 73 D HA 0.557 5.197 4.640 -0.000 0.000 0.245 73 D C -0.162 176.138 176.300 -0.000 0.000 1.079 73 D CA -0.204 53.796 54.000 -0.000 0.000 0.854 73 D CB 1.598 42.398 40.800 0.000 0.000 1.148 73 D HN 0.489 nan 8.370 nan 0.000 0.456 74 I N 1.258 121.828 120.570 -0.001 0.000 2.389 74 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 74 I C 0.672 176.788 176.117 -0.001 0.000 0.999 74 I CA -0.775 60.524 61.300 -0.001 0.000 1.129 74 I CB 0.780 38.779 38.000 -0.001 0.000 1.288 74 I HN 0.410 nan 8.210 nan 0.000 0.444 75 I N 4.254 124.824 120.570 -0.001 0.000 2.951 75 I HA 0.126 4.296 4.170 -0.000 0.000 0.203 75 I C 0.479 176.595 176.117 -0.001 0.000 1.047 75 I CA 0.121 61.421 61.300 -0.001 0.000 1.399 75 I CB -0.731 37.268 38.000 -0.000 0.000 1.246 75 I HN 0.447 nan 8.210 nan 0.000 0.411 76 N N 3.003 121.703 118.700 -0.001 0.000 2.414 76 N HA 0.112 4.852 4.740 -0.000 0.000 0.268 76 N C -2.393 173.116 175.510 -0.001 0.000 1.286 76 N CA -0.932 52.118 53.050 -0.001 0.000 0.896 76 N CB -0.546 37.940 38.487 -0.001 0.000 1.093 76 N HN 0.363 nan 8.380 nan 0.000 0.480 77 P HA -0.035 nan 4.420 nan 0.000 0.259 77 P C -0.881 176.418 177.300 -0.001 0.000 1.211 77 P CA 0.161 63.260 63.100 -0.001 0.000 0.810 77 P CB 0.244 31.944 31.700 -0.001 0.000 0.815 78 N N 4.507 123.206 118.700 -0.001 0.000 2.422 78 N HA 0.138 4.878 4.740 -0.000 0.000 0.266 78 N C 1.434 176.943 175.510 -0.001 0.000 1.007 78 N CA -0.583 52.467 53.050 -0.001 0.000 0.941 78 N CB 1.150 39.636 38.487 -0.001 0.000 1.115 78 N HN 0.175 nan 8.380 nan 0.000 0.492 79 R N 1.695 122.194 120.500 -0.001 0.000 2.193 79 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 79 R C 1.633 177.933 176.300 -0.001 0.000 1.110 79 R CA 1.021 57.121 56.100 -0.001 0.000 0.988 79 R CB -0.185 30.114 30.300 -0.001 0.000 0.871 79 R HN 0.502 nan 8.270 nan 0.000 0.458 80 K N 0.757 121.156 120.400 -0.001 0.000 2.116 80 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 80 K C 1.858 178.457 176.600 -0.002 0.000 1.052 80 K CA 1.786 58.072 56.287 -0.001 0.000 0.952 80 K CB -0.284 32.216 32.500 -0.001 0.000 0.729 80 K HN 0.235 nan 8.250 nan 0.000 0.446 81 T N -0.964 113.589 114.554 -0.002 0.000 2.951 81 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 81 T C 1.794 176.492 174.700 -0.002 0.000 1.073 81 T CA 0.685 62.783 62.100 -0.002 0.000 1.134 81 T CB -0.197 68.670 68.868 -0.002 0.000 0.884 81 T HN 0.012 nan 8.240 nan 0.000 0.479 82 I N 2.109 122.678 120.570 -0.002 0.000 2.202 82 I HA -0.051 4.119 4.170 -0.000 0.000 0.242 82 I C 2.644 178.760 176.117 -0.002 0.000 1.091 82 I CA 1.525 62.824 61.300 -0.002 0.000 1.368 82 I CB -1.151 36.848 38.000 -0.002 0.000 1.058 82 I HN 0.477 nan 8.210 nan 0.000 0.410 83 E N 0.467 120.666 120.200 -0.002 0.000 2.274 83 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 83 E C 2.095 178.694 176.600 -0.002 0.000 0.996 83 E CA 0.679 57.077 56.400 -0.002 0.000 0.840 83 E CB 0.200 29.899 29.700 -0.002 0.000 0.772 83 E HN 0.336 nan 8.360 nan 0.000 0.491 84 Q N 0.395 120.193 119.800 -0.002 0.000 2.123 84 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 84 Q C 1.854 177.852 176.000 -0.003 0.000 0.966 84 Q CA 1.218 57.019 55.803 -0.003 0.000 0.845 84 Q CB 0.084 28.820 28.738 -0.002 0.000 0.907 84 Q HN 0.348 nan 8.270 nan 0.000 0.439 85 L N -0.722 120.499 121.223 -0.003 0.000 2.567 85 L HA 0.136 4.476 4.340 -0.000 0.000 0.225 85 L C 1.514 178.381 176.870 -0.004 0.000 1.119 85 L CA -0.039 54.798 54.840 -0.004 0.000 0.871 85 L CB 0.060 42.116 42.059 -0.004 0.000 1.036 85 L HN 0.269 nan 8.230 nan 0.000 0.459 86 M N -0.903 118.695 119.600 -0.004 0.000 2.509 86 M HA -0.003 4.477 4.480 -0.000 0.000 0.250 86 M C 1.700 177.998 176.300 -0.003 0.000 1.132 86 M CA 1.087 56.384 55.300 -0.004 0.000 1.080 86 M CB -0.118 32.480 32.600 -0.003 0.000 1.408 86 M HN 0.264 nan 8.290 nan 0.000 0.484 87 T N -3.902 110.650 114.554 -0.003 0.000 3.115 87 T HA 0.222 4.572 4.350 -0.000 0.000 0.256 87 T C 0.326 175.024 174.700 -0.004 0.000 0.970 87 T CA -0.275 61.823 62.100 -0.003 0.000 1.010 87 T CB -0.223 68.643 68.868 -0.003 0.000 1.151 87 T HN 0.116 nan 8.240 nan 0.000 0.479 88 L N 4.635 125.856 121.223 -0.004 0.000 2.422 88 L HA 0.431 4.771 4.340 -0.000 0.000 0.256 88 L C -1.137 175.730 176.870 -0.005 0.000 1.202 88 L CA -0.419 54.419 54.840 -0.004 0.000 1.119 88 L CB -0.551 41.506 42.059 -0.004 0.000 1.383 88 L HN 0.406 nan 8.230 nan 0.000 0.411 89 D N 2.549 122.946 120.400 -0.005 0.000 2.671 89 D HA 0.313 4.953 4.640 -0.000 0.000 0.232 89 D C -0.710 175.586 176.300 -0.007 0.000 1.114 89 D CA -0.614 53.382 54.000 -0.006 0.000 0.858 89 D CB 2.347 43.143 40.800 -0.007 0.000 1.544 89 D HN 0.203 nan 8.370 nan 0.000 0.471 90 L N 1.495 122.713 121.223 -0.008 0.000 2.804 90 L HA 0.279 4.619 4.340 -0.000 0.000 0.294 90 L C -2.469 174.395 176.870 -0.011 0.000 1.355 90 L CA -0.787 54.048 54.840 -0.009 0.000 0.749 90 L CB 0.432 42.486 42.059 -0.009 0.000 1.103 90 L HN 0.364 nan 8.230 nan 0.000 0.542 91 P HA 0.556 nan 4.420 nan 0.000 0.302 91 P C -0.121 177.172 177.300 -0.011 0.000 1.307 91 P CA -0.020 63.071 63.100 -0.014 0.000 0.754 91 P CB 2.225 33.916 31.700 -0.016 0.000 1.298 92 T N -3.404 111.143 114.554 -0.012 0.000 3.624 92 T HA 0.145 4.495 4.350 -0.000 0.000 0.176 92 T C 0.871 175.569 174.700 -0.004 0.000 0.724 92 T CA 0.649 62.745 62.100 -0.006 0.000 0.929 92 T CB -1.074 67.793 68.868 -0.002 0.000 0.915 92 T HN 0.458 nan 8.240 nan 0.000 0.296 93 G N 1.646 110.445 108.800 -0.000 0.000 3.949 93 G HA2 0.519 4.479 3.960 -0.000 0.000 0.295 93 G HA3 0.519 4.479 3.960 -0.000 0.000 0.295 93 G C -0.426 174.446 174.900 -0.048 0.000 1.286 93 G CA 0.068 45.170 45.100 0.002 0.000 1.171 93 G HN 0.554 nan 8.290 nan 0.000 0.586 94 V N 0.791 120.673 119.914 -0.053 0.000 2.327 94 V HA 0.195 4.315 4.120 -0.000 0.000 0.272 94 V C -0.410 175.643 176.094 -0.067 0.000 1.019 94 V CA -1.004 61.254 62.300 -0.071 0.000 0.814 94 V CB 1.217 33.013 31.823 -0.046 0.000 1.040 94 V HN 0.393 nan 8.190 nan 0.000 0.440 95 E N 5.686 125.830 120.200 -0.094 0.000 2.159 95 E HA 0.220 4.570 4.350 -0.000 0.000 0.272 95 E C -0.157 176.409 176.600 -0.057 0.000 1.138 95 E CA -0.245 56.112 56.400 -0.072 0.000 0.915 95 E CB 0.369 30.017 29.700 -0.086 0.000 1.028 95 E HN 0.611 nan 8.360 nan 0.000 0.423 96 I N 1.457 122.004 120.570 -0.038 0.000 2.498 96 I HA 0.611 4.781 4.170 -0.000 0.000 0.301 96 I C -0.738 175.365 176.117 -0.022 0.000 0.984 96 I CA -0.634 60.648 61.300 -0.029 0.000 1.204 96 I CB 1.619 39.606 38.000 -0.022 0.000 1.362 96 I HN 0.363 nan 8.210 nan 0.000 0.471 97 E N 6.870 127.059 120.200 -0.019 0.000 2.274 97 E HA 0.564 4.914 4.350 -0.000 0.000 0.269 97 E C -1.104 175.490 176.600 -0.010 0.000 0.891 97 E CA -0.375 56.017 56.400 -0.014 0.000 0.784 97 E CB 2.831 32.523 29.700 -0.014 0.000 1.225 97 E HN 0.663 nan 8.360 nan 0.000 0.412 98 I N 2.551 123.116 120.570 -0.008 0.000 2.466 98 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 98 I C -0.085 176.029 176.117 -0.005 0.000 1.026 98 I CA -0.824 60.472 61.300 -0.006 0.000 1.078 98 I CB 1.344 39.341 38.000 -0.006 0.000 1.249 98 I HN -0.012 nan 8.210 nan 0.000 0.429 99 K N 3.068 123.466 120.400 -0.004 0.000 2.444 99 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 99 K C -0.164 176.435 176.600 -0.003 0.000 0.993 99 K CA -0.633 55.652 56.287 -0.003 0.000 0.847 99 K CB 2.215 34.713 32.500 -0.003 0.000 1.340 99 K HN 0.746 nan 8.250 nan 0.000 0.446 100 T N 0.000 114.553 114.554 -0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658