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 3ijg_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 0.000 177.341 177.300 0.069 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 2 M N 1.763 121.440 119.600 0.129 0.000 2.267 2 M HA 0.640 5.120 4.480 0.000 0.000 0.289 2 M C -2.070 174.386 176.300 0.260 0.000 1.043 2 M CA -0.605 54.787 55.300 0.154 0.000 0.928 2 M CB 1.663 34.315 32.600 0.085 0.000 1.613 2 M HN 0.402 nan 8.290 nan 0.000 0.450 3 F N 6.532 126.515 119.950 0.054 0.000 2.493 3 F HA 0.705 5.233 4.527 0.000 0.000 0.329 3 F C -1.699 174.136 175.800 0.058 0.000 1.126 3 F CA -0.808 57.216 58.000 0.040 0.000 0.937 3 F CB 1.072 40.062 39.000 -0.017 0.000 1.146 3 F HN 0.465 nan 8.300 nan 0.000 0.442 4 I N 6.572 126.780 120.570 -0.603 0.000 2.465 4 I HA 0.521 4.691 4.170 0.000 0.000 0.291 4 I C -1.184 174.478 176.117 -0.759 0.000 1.014 4 I CA -1.145 59.847 61.300 -0.513 0.000 1.093 4 I CB 2.045 39.900 38.000 -0.242 0.000 1.267 4 I HN 0.230 nan 8.210 nan 0.000 0.431 5 V N 5.593 125.186 119.914 -0.534 0.000 2.483 5 V HA 0.398 4.518 4.120 0.000 0.000 0.297 5 V C -0.445 175.529 176.094 -0.202 0.000 1.027 5 V CA -0.726 61.373 62.300 -0.335 0.000 0.855 5 V CB 1.676 33.422 31.823 -0.128 0.000 0.995 5 V HN 0.671 nan 8.190 nan 0.000 0.424 6 N N 2.558 121.174 118.700 -0.139 0.000 2.392 6 N HA 0.612 5.353 4.740 0.000 0.000 0.283 6 N C -0.605 174.887 175.510 -0.031 0.000 1.003 6 N CA -0.201 52.793 53.050 -0.094 0.000 0.892 6 N CB 2.520 40.960 38.487 -0.080 0.000 1.193 6 N HN 0.688 nan 8.380 nan 0.000 0.487 7 T N -0.029 114.513 114.554 -0.020 0.000 2.868 7 T HA 0.186 4.536 4.350 0.000 0.000 0.306 7 T C 0.308 175.006 174.700 -0.003 0.000 1.224 7 T CA -0.678 61.421 62.100 -0.002 0.000 1.012 7 T CB 0.838 69.705 68.868 -0.002 0.000 1.221 7 T HN 0.566 nan 8.240 nan 0.000 0.499 8 N N 1.805 120.505 118.700 0.001 0.000 2.412 8 N HA 0.054 4.794 4.740 0.000 0.000 0.184 8 N C 0.543 176.048 175.510 -0.009 0.000 1.101 8 N CA 0.055 53.105 53.050 0.000 0.000 0.881 8 N CB -0.339 38.153 38.487 0.008 0.000 0.969 8 N HN 0.315 nan 8.380 nan 0.000 0.459 9 V N 2.419 122.322 119.914 -0.019 0.000 2.740 9 V HA 0.122 4.242 4.120 0.000 0.000 0.303 9 V C -1.932 174.146 176.094 -0.026 0.000 1.054 9 V CA -0.999 61.283 62.300 -0.030 0.000 1.106 9 V CB 0.607 32.401 31.823 -0.048 0.000 0.957 9 V HN 0.130 nan 8.190 nan 0.000 0.486 10 P HA 0.114 nan 4.420 nan 0.000 0.269 10 P C 0.420 177.706 177.300 -0.023 0.000 1.209 10 P CA -0.316 62.772 63.100 -0.020 0.000 0.776 10 P CB 0.485 32.173 31.700 -0.019 0.000 0.876 11 R N 3.857 124.351 120.500 -0.010 0.000 2.127 11 R HA -0.141 4.199 4.340 0.000 0.000 0.238 11 R C 1.809 178.101 176.300 -0.012 0.000 1.134 11 R CA 2.192 58.289 56.100 -0.004 0.000 0.975 11 R CB -1.651 28.655 30.300 0.010 0.000 0.865 11 R HN 0.502 nan 8.270 nan 0.000 0.447 12 A N -0.759 122.052 122.820 -0.014 0.000 2.070 12 A HA -0.044 4.276 4.320 0.000 0.000 0.220 12 A C 1.997 179.562 177.584 -0.032 0.000 1.159 12 A CA 1.629 53.656 52.037 -0.016 0.000 0.656 12 A CB -0.380 18.613 19.000 -0.013 0.000 0.800 12 A HN 0.393 nan 8.150 nan 0.000 0.453 13 S N -0.717 114.955 115.700 -0.047 0.000 2.562 13 S HA 0.108 4.578 4.470 0.000 0.000 0.221 13 S C 0.490 175.017 174.600 -0.121 0.000 0.975 13 S CA 0.034 58.190 58.200 -0.073 0.000 0.918 13 S CB -0.035 63.120 63.200 -0.074 0.000 0.772 13 S HN 0.239 nan 8.310 nan 0.000 0.531 14 V N 4.475 124.321 119.914 -0.113 0.000 2.405 14 V HA 0.211 4.331 4.120 0.000 0.000 0.264 14 V C -2.268 173.764 176.094 -0.104 0.000 1.048 14 V CA -1.970 60.223 62.300 -0.178 0.000 0.966 14 V CB 0.165 31.941 31.823 -0.079 0.000 1.015 14 V HN 0.132 nan 8.190 nan 0.000 0.477 15 P HA 0.056 nan 4.420 nan 0.000 0.267 15 P C -0.208 177.136 177.300 0.074 0.000 1.200 15 P CA -0.058 63.028 63.100 -0.024 0.000 0.772 15 P CB 0.396 32.082 31.700 -0.023 0.000 0.855 16 D N 1.522 121.961 120.400 0.066 0.000 2.414 16 D HA 0.210 4.850 4.640 0.000 0.000 0.242 16 D C 1.404 177.770 176.300 0.111 0.000 1.129 16 D CA 0.922 54.971 54.000 0.082 0.000 0.885 16 D CB 0.497 41.328 40.800 0.053 0.000 1.198 16 D HN 0.694 nan 8.370 nan 0.000 0.437 17 G N 1.646 110.516 108.800 0.117 0.000 2.179 17 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 17 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 17 G C 0.665 175.660 174.900 0.158 0.000 0.977 17 G CA 0.273 45.437 45.100 0.108 0.000 0.641 17 G HN 0.506 nan 8.290 nan 0.000 0.533 18 F N 1.008 120.980 119.950 0.036 0.000 2.134 18 F HA 0.142 4.669 4.527 0.000 0.000 0.299 18 F C 2.482 178.318 175.800 0.060 0.000 1.097 18 F CA 2.004 60.031 58.000 0.046 0.000 1.264 18 F CB -0.339 38.691 39.000 0.049 0.000 1.001 18 F HN 0.219 nan 8.300 nan 0.000 0.479 19 L N -0.968 120.266 121.223 0.018 0.000 2.083 19 L HA -0.223 4.117 4.340 0.000 0.000 0.209 19 L C 2.731 179.555 176.870 -0.076 0.000 1.083 19 L CA 1.566 56.363 54.840 -0.071 0.000 0.752 19 L CB -1.067 41.010 42.059 0.030 0.000 0.899 19 L HN 0.204 nan 8.230 nan 0.000 0.433 20 S N -0.356 115.330 115.700 -0.022 0.000 2.383 20 S HA -0.238 4.232 4.470 0.000 0.000 0.227 20 S C 1.936 176.511 174.600 -0.041 0.000 1.026 20 S CA 1.602 59.792 58.200 -0.017 0.000 0.981 20 S CB -0.049 63.158 63.200 0.012 0.000 0.818 20 S HN 0.482 nan 8.310 nan 0.000 0.472 21 E N 0.349 120.518 120.200 -0.052 0.000 2.072 21 E HA -0.095 4.255 4.350 0.000 0.000 0.191 21 E C 2.104 178.628 176.600 -0.127 0.000 0.985 21 E CA 1.147 57.513 56.400 -0.056 0.000 0.801 21 E CB -0.244 29.458 29.700 0.003 0.000 0.750 21 E HN 0.542 nan 8.360 nan 0.000 0.452 22 L N 0.497 121.570 121.223 -0.249 0.000 2.046 22 L HA -0.183 4.158 4.340 0.000 0.000 0.208 22 L C 2.661 179.442 176.870 -0.148 0.000 1.077 22 L CA 1.623 56.309 54.840 -0.258 0.000 0.747 22 L CB -0.595 41.268 42.059 -0.328 0.000 0.896 22 L HN 0.246 nan 8.230 nan 0.000 0.432 23 T N -1.160 113.335 114.554 -0.098 0.000 2.652 23 T HA -0.202 4.148 4.350 0.000 0.000 0.267 23 T C 1.923 176.595 174.700 -0.048 0.000 1.039 23 T CA 1.154 63.222 62.100 -0.053 0.000 1.153 23 T CB -0.129 68.722 68.868 -0.029 0.000 0.863 23 T HN 0.284 nan 8.240 nan 0.000 0.428 24 Q N 0.762 120.536 119.800 -0.044 0.000 2.119 24 Q HA -0.013 4.328 4.340 0.000 0.000 0.201 24 Q C 2.542 178.521 176.000 -0.035 0.000 0.972 24 Q CA 1.076 56.861 55.803 -0.030 0.000 0.847 24 Q CB -0.375 28.352 28.738 -0.019 0.000 0.903 24 Q HN 0.509 nan 8.270 nan 0.000 0.433 25 Q N 0.252 120.019 119.800 -0.054 0.000 2.119 25 Q HA -0.010 4.330 4.340 0.000 0.000 0.201 25 Q C 2.277 178.239 176.000 -0.062 0.000 0.972 25 Q CA 0.798 56.569 55.803 -0.053 0.000 0.847 25 Q CB -0.112 28.584 28.738 -0.070 0.000 0.903 25 Q HN 0.385 nan 8.270 nan 0.000 0.433 26 L N -0.161 121.003 121.223 -0.099 0.000 2.179 26 L HA -0.056 4.284 4.340 0.000 0.000 0.208 26 L C 2.358 179.194 176.870 -0.056 0.000 1.096 26 L CA 0.695 55.466 54.840 -0.115 0.000 0.779 26 L CB -0.466 41.494 42.059 -0.166 0.000 0.922 26 L HN 0.087 nan 8.230 nan 0.000 0.443 27 A N -0.505 122.294 122.820 -0.035 0.000 1.877 27 A HA -0.257 4.064 4.320 0.000 0.000 0.216 27 A C 2.278 179.862 177.584 -0.000 0.000 1.186 27 A CA 1.955 53.985 52.037 -0.012 0.000 0.620 27 A CB -0.697 18.300 19.000 -0.005 0.000 0.822 27 A HN 0.343 nan 8.150 nan 0.000 0.443 28 Q N -0.627 119.173 119.800 -0.001 0.000 2.050 28 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 28 Q C 2.425 178.442 176.000 0.029 0.000 0.980 28 Q CA 2.040 57.848 55.803 0.009 0.000 0.840 28 Q CB -0.950 27.790 28.738 0.004 0.000 0.898 28 Q HN 0.944 nan 8.270 nan 0.000 0.424 29 A N 0.371 123.221 122.820 0.050 0.000 1.902 29 A HA -0.140 4.181 4.320 0.000 0.000 0.217 29 A C 2.440 180.150 177.584 0.209 0.000 1.181 29 A CA 2.364 54.483 52.037 0.137 0.000 0.623 29 A CB -1.054 18.073 19.000 0.212 0.000 0.818 29 A HN 0.800 nan 8.150 nan 0.000 0.443 30 T N -4.834 109.800 114.554 0.133 0.000 3.067 30 T HA 0.378 4.729 4.350 0.000 0.000 0.257 30 T C 1.536 176.267 174.700 0.051 0.000 1.105 30 T CA 1.155 63.326 62.100 0.119 0.000 1.104 30 T CB 0.044 68.921 68.868 0.015 0.000 0.925 30 T HN 1.711 nan 8.240 nan 0.000 0.498 31 G N 1.456 110.273 108.800 0.028 0.000 2.179 31 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 31 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 31 G C 0.009 174.903 174.900 -0.009 0.000 0.977 31 G CA 0.294 45.397 45.100 0.006 0.000 0.641 31 G HN 0.674 nan 8.290 nan 0.000 0.533 32 K N 0.791 121.182 120.400 -0.015 0.000 2.087 32 K HA 0.487 4.808 4.320 0.000 0.000 0.255 32 K C -2.505 174.107 176.600 0.019 0.000 0.988 32 K CA -1.958 54.312 56.287 -0.027 0.000 0.915 32 K CB 1.004 33.465 32.500 -0.066 0.000 1.043 32 K HN -0.019 nan 8.250 nan 0.000 0.457 33 P HA -0.006 nan 4.420 nan 0.000 0.268 33 P C -1.980 175.370 177.300 0.084 0.000 1.205 33 P CA -1.078 62.082 63.100 0.099 0.000 0.771 33 P CB 0.233 32.046 31.700 0.189 0.000 0.858 34 P HA -0.186 nan 4.420 nan 0.000 0.219 34 P C 1.067 178.360 177.300 -0.012 0.000 1.146 34 P CA 1.455 64.562 63.100 0.011 0.000 0.808 34 P CB 0.144 31.843 31.700 -0.001 0.000 0.779 35 Q N -1.184 118.586 119.800 -0.049 0.000 2.234 35 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 35 Q C 1.407 177.237 176.000 -0.284 0.000 0.980 35 Q CA 1.427 57.126 55.803 -0.174 0.000 0.869 35 Q CB -0.831 27.745 28.738 -0.270 0.000 0.912 35 Q HN 0.427 nan 8.270 nan 0.000 0.436 36 Y N -0.949 119.308 120.300 -0.071 0.000 2.457 36 Y HA 0.157 4.707 4.550 0.001 0.000 0.263 36 Y C 0.072 175.918 175.900 -0.089 0.000 1.164 36 Y CA -0.447 57.578 58.100 -0.124 0.000 1.274 36 Y CB 0.761 39.095 38.460 -0.209 0.000 1.097 36 Y HN -0.019 nan 8.280 nan 0.000 0.523 37 I N 1.170 121.773 120.570 0.056 0.000 2.325 37 I HA 0.381 4.551 4.170 0.000 0.000 0.291 37 I C 0.282 176.423 176.117 0.039 0.000 1.019 37 I CA -0.687 60.637 61.300 0.039 0.000 1.302 37 I CB 0.465 38.474 38.000 0.016 0.000 1.401 37 I HN -0.046 nan 8.210 nan 0.000 0.485 38 A N 7.052 129.907 122.820 0.060 0.000 2.342 38 A HA 0.794 5.114 4.320 0.000 0.000 0.323 38 A C -0.674 176.967 177.584 0.095 0.000 1.125 38 A CA -0.476 51.599 52.037 0.064 0.000 0.785 38 A CB 1.490 20.528 19.000 0.063 0.000 1.221 38 A HN 0.437 nan 8.150 nan 0.000 0.463 39 V N 2.375 122.342 119.914 0.090 0.000 2.735 39 V HA 0.507 4.627 4.120 0.000 0.000 0.310 39 V C -0.576 175.605 176.094 0.146 0.000 1.061 39 V CA -0.452 61.926 62.300 0.130 0.000 0.913 39 V CB 1.937 33.817 31.823 0.096 0.000 1.005 39 V HN 1.013 nan 8.190 nan 0.000 0.428 40 H N 2.446 121.515 119.070 -0.002 0.000 2.934 40 H HA 0.709 5.266 4.556 0.000 0.000 0.340 40 H C -1.994 173.315 175.328 -0.031 0.000 1.008 40 H CA -0.527 55.511 56.048 -0.018 0.000 1.317 40 H CB 2.063 31.803 29.762 -0.037 0.000 1.670 40 H HN 0.466 nan 8.280 nan 0.000 0.516 41 V N 6.258 126.282 119.914 0.184 0.000 2.448 41 V HA 0.243 4.364 4.120 0.000 0.000 0.295 41 V C -0.397 175.714 176.094 0.029 0.000 1.025 41 V CA -0.729 61.614 62.300 0.071 0.000 0.859 41 V CB 1.619 33.572 31.823 0.217 0.000 0.988 41 V HN 0.527 nan 8.190 nan 0.000 0.431 42 V N 7.514 127.373 119.914 -0.091 0.000 2.305 42 V HA 0.401 4.521 4.120 0.000 0.000 0.275 42 V C -2.076 174.002 176.094 -0.026 0.000 1.020 42 V CA -1.310 60.950 62.300 -0.066 0.000 0.811 42 V CB 1.339 33.063 31.823 -0.164 0.000 1.031 42 V HN 0.706 nan 8.190 nan 0.000 0.439 43 P HA 0.360 nan 4.420 nan 0.000 0.297 43 P C -0.276 177.024 177.300 0.001 0.000 1.307 43 P CA -0.148 62.953 63.100 0.002 0.000 0.773 43 P CB 0.863 32.567 31.700 0.007 0.000 1.265 44 D N -2.351 118.048 120.400 -0.002 0.000 2.811 44 D HA -0.120 4.520 4.640 0.000 0.000 0.231 44 D C -0.048 176.253 176.300 0.002 0.000 1.157 44 D CA 1.097 55.097 54.000 0.000 0.000 0.716 44 D CB -0.675 40.127 40.800 0.004 0.000 1.077 44 D HN 0.376 nan 8.370 nan 0.000 0.428 45 Q N -0.358 119.442 119.800 0.001 0.000 2.306 45 Q HA 0.382 4.722 4.340 0.000 0.000 0.241 45 Q C 0.409 176.413 176.000 0.008 0.000 0.948 45 Q CA -0.418 55.387 55.803 0.003 0.000 0.886 45 Q CB 1.373 30.110 28.738 -0.001 0.000 1.227 45 Q HN 0.059 nan 8.270 nan 0.000 0.457 46 L N 4.253 125.482 121.223 0.010 0.000 2.288 46 L HA 0.477 4.817 4.340 0.000 0.000 0.283 46 L C 0.196 177.077 176.870 0.018 0.000 1.072 46 L CA -0.125 54.723 54.840 0.013 0.000 0.862 46 L CB -0.998 41.068 42.059 0.010 0.000 1.245 46 L HN 0.692 nan 8.230 nan 0.000 0.432 47 M N 1.691 121.307 119.600 0.026 0.000 2.683 47 M HA 1.007 5.487 4.480 0.000 0.000 0.274 47 M C -0.738 175.593 176.300 0.051 0.000 1.272 47 M CA -0.712 54.611 55.300 0.039 0.000 0.833 47 M CB 2.465 35.095 32.600 0.051 0.000 1.708 47 M HN 0.352 nan 8.290 nan 0.000 0.463 48 A N 0.991 123.849 122.820 0.064 0.000 2.539 48 A HA 0.903 5.223 4.320 0.000 0.000 0.296 48 A C -2.256 175.402 177.584 0.124 0.000 1.073 48 A CA -0.520 51.566 52.037 0.082 0.000 0.700 48 A CB 1.875 20.904 19.000 0.048 0.000 1.296 48 A HN 0.826 nan 8.150 nan 0.000 0.405 49 F N 1.262 121.203 119.950 -0.016 0.000 2.539 49 F HA 0.551 5.079 4.527 0.000 0.000 0.328 49 F C 0.970 176.752 175.800 -0.031 0.000 1.148 49 F CA 0.351 58.331 58.000 -0.034 0.000 0.940 49 F CB 1.874 40.822 39.000 -0.087 0.000 1.194 49 F HN 1.547 nan 8.300 nan 0.000 0.438 50 G N 3.196 112.001 108.800 0.010 0.000 2.179 50 G HA2 0.026 3.987 3.960 0.000 0.000 0.257 50 G HA3 0.026 3.987 3.960 0.000 0.000 0.257 50 G C 1.142 176.078 174.900 0.061 0.000 1.010 50 G CA 0.743 45.886 45.100 0.072 0.000 0.736 50 G HN 2.224 nan 8.290 nan 0.000 0.513 51 G N -1.909 106.915 108.800 0.040 0.000 2.179 51 G HA2 0.018 3.979 3.960 0.000 0.000 0.260 51 G HA3 0.018 3.979 3.960 0.000 0.000 0.260 51 G C 0.584 175.511 174.900 0.045 0.000 0.977 51 G CA 1.437 46.557 45.100 0.033 0.000 0.641 51 G HN 2.222 nan 8.290 nan 0.000 0.533 52 S N -0.067 115.675 115.700 0.070 0.000 2.525 52 S HA 0.646 5.116 4.470 0.000 0.000 0.290 52 S C 1.337 175.974 174.600 0.060 0.000 1.152 52 S CA 0.726 58.961 58.200 0.058 0.000 1.072 52 S CB 1.482 64.715 63.200 0.056 0.000 1.027 52 S HN 1.240 nan 8.310 nan 0.000 0.500 53 S N 2.562 118.284 115.700 0.036 0.000 2.597 53 S HA 0.250 4.720 4.470 0.000 0.000 0.224 53 S C 0.267 174.876 174.600 0.016 0.000 0.955 53 S CA -0.510 57.708 58.200 0.030 0.000 0.933 53 S CB -0.192 63.020 63.200 0.020 0.000 0.788 53 S HN 0.709 nan 8.310 nan 0.000 0.488 54 E N 2.800 123.006 120.200 0.010 0.000 2.409 54 E HA 0.240 4.591 4.350 0.000 0.000 0.257 54 E C -2.562 174.024 176.600 -0.023 0.000 1.150 54 E CA -2.134 54.259 56.400 -0.012 0.000 0.942 54 E CB -0.368 29.318 29.700 -0.023 0.000 0.979 54 E HN 0.155 nan 8.360 nan 0.000 0.447 55 P HA -0.088 nan 4.420 nan 0.000 0.261 55 P C -0.535 176.718 177.300 -0.078 0.000 1.173 55 P CA 0.450 63.521 63.100 -0.048 0.000 0.760 55 P CB 0.267 31.935 31.700 -0.054 0.000 0.783 56 C N 1.365 120.631 119.300 -0.057 0.000 3.320 56 C HA 0.952 5.413 4.460 0.000 0.000 0.335 56 C C -1.221 173.758 174.990 -0.019 0.000 1.430 56 C CA -0.980 57.986 59.018 -0.087 0.000 1.271 56 C CB 1.193 28.917 27.740 -0.026 0.000 1.609 56 C HN 0.666 nan 8.230 nan 0.000 0.457 57 A N 0.706 123.528 122.820 0.003 0.000 2.547 57 A HA 0.813 5.134 4.320 0.000 0.000 0.297 57 A C -1.650 176.003 177.584 0.115 0.000 1.056 57 A CA -0.450 51.616 52.037 0.048 0.000 0.688 57 A CB 1.028 20.051 19.000 0.039 0.000 1.282 57 A HN 1.132 nan 8.150 nan 0.000 0.400 58 L N 1.610 122.892 121.223 0.099 0.000 2.343 58 L HA 0.551 4.891 4.340 0.000 0.000 0.278 58 L C -0.751 176.135 176.870 0.027 0.000 0.996 58 L CA -0.495 54.423 54.840 0.130 0.000 0.831 58 L CB 1.381 43.514 42.059 0.122 0.000 1.232 58 L HN 0.807 nan 8.230 nan 0.000 0.413 59 C N 0.839 120.154 119.300 0.025 0.000 2.913 59 C HA 0.862 5.323 4.460 0.000 0.000 0.322 59 C C 0.111 175.054 174.990 -0.079 0.000 1.292 59 C CA -0.689 58.264 59.018 -0.108 0.000 1.649 59 C CB 2.096 29.782 27.740 -0.090 0.000 2.139 59 C HN 0.795 nan 8.230 nan 0.000 0.475 60 S N 0.392 116.010 115.700 -0.137 0.000 2.536 60 S HA 0.743 5.213 4.470 0.000 0.000 0.271 60 S C -1.584 173.070 174.600 0.090 0.000 1.134 60 S CA -0.398 57.804 58.200 0.003 0.000 0.897 60 S CB 1.677 64.970 63.200 0.155 0.000 1.094 60 S HN 0.650 nan 8.310 nan 0.000 0.473 61 L N 3.203 124.468 121.223 0.069 0.000 2.404 61 L HA 0.612 4.953 4.340 0.000 0.000 0.272 61 L C -1.677 175.283 176.870 0.149 0.000 0.980 61 L CA -0.116 54.848 54.840 0.207 0.000 0.836 61 L CB 0.868 43.017 42.059 0.150 0.000 1.238 61 L HN 0.755 nan 8.230 nan 0.000 0.408 62 H N 2.533 121.715 119.070 0.187 0.000 2.457 62 H HA 0.845 5.401 4.556 0.000 0.000 0.335 62 H C -0.675 174.706 175.328 0.090 0.000 1.115 62 H CA -0.292 55.856 56.048 0.167 0.000 1.219 62 H CB 1.899 31.705 29.762 0.073 0.000 1.471 62 H HN 0.594 nan 8.280 nan 0.000 0.491 63 S N 2.213 118.022 115.700 0.182 0.000 2.535 63 S HA 0.372 4.843 4.470 0.000 0.000 0.272 63 S C -1.105 173.519 174.600 0.040 0.000 1.149 63 S CA -0.785 57.454 58.200 0.066 0.000 0.888 63 S CB 0.707 63.925 63.200 0.030 0.000 1.110 63 S HN 0.563 nan 8.310 nan 0.000 0.463 64 I N 4.519 125.061 120.570 -0.047 0.000 2.311 64 I HA 0.475 4.646 4.170 0.000 0.000 0.297 64 I C 1.102 177.186 176.117 -0.055 0.000 1.131 64 I CA 0.715 61.978 61.300 -0.061 0.000 1.289 64 I CB -0.325 37.575 38.000 -0.168 0.000 1.446 64 I HN 1.025 nan 8.210 nan 0.000 0.524 65 G N 5.664 114.461 108.800 -0.006 0.000 2.760 65 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 65 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 65 G C 0.207 175.121 174.900 0.023 0.000 1.359 65 G CA -0.722 44.376 45.100 -0.002 0.000 0.861 65 G HN 0.586 nan 8.290 nan 0.000 0.541 66 K N -2.083 118.334 120.400 0.029 0.000 3.129 66 K HA -0.163 4.157 4.320 0.000 0.000 0.273 66 K C 0.288 176.984 176.600 0.159 0.000 1.123 66 K CA 1.655 57.988 56.287 0.078 0.000 0.800 66 K CB -1.621 30.938 32.500 0.098 0.000 1.238 66 K HN 0.937 nan 8.250 nan 0.000 0.492 67 I N 0.086 120.710 120.570 0.092 0.000 2.498 67 I HA 0.696 4.867 4.170 0.000 0.000 0.290 67 I C 0.861 176.975 176.117 -0.005 0.000 1.032 67 I CA -0.154 61.200 61.300 0.091 0.000 1.073 67 I CB 1.934 39.992 38.000 0.097 0.000 1.251 67 I HN 0.270 nan 8.210 nan 0.000 0.426 68 G N 2.846 111.602 108.800 -0.073 0.000 2.356 68 G HA2 0.414 4.374 3.960 0.000 0.000 0.294 68 G HA3 0.414 4.374 3.960 0.000 0.000 0.294 68 G C 0.384 175.196 174.900 -0.146 0.000 1.423 68 G CA -0.088 44.955 45.100 -0.094 0.000 0.806 68 G HN 0.726 nan 8.290 nan 0.000 0.527 69 G N 0.239 108.972 108.800 -0.112 0.000 2.586 69 G HA2 0.105 4.065 3.960 0.000 0.000 0.218 69 G HA3 0.105 4.065 3.960 0.000 0.000 0.218 69 G C 2.101 176.911 174.900 -0.149 0.000 1.216 69 G CA 2.912 47.944 45.100 -0.114 0.000 0.786 69 G HN 1.706 nan 8.290 nan 0.000 0.583 70 A N 0.118 122.853 122.820 -0.143 0.000 1.877 70 A HA -0.097 4.223 4.320 0.000 0.000 0.216 70 A C 2.394 179.825 177.584 -0.254 0.000 1.186 70 A CA 2.092 54.033 52.037 -0.162 0.000 0.620 70 A CB -0.532 18.389 19.000 -0.132 0.000 0.822 70 A HN 0.515 nan 8.150 nan 0.000 0.443 71 Q N -0.423 119.186 119.800 -0.319 0.000 2.084 71 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 71 Q C 1.797 177.324 176.000 -0.789 0.000 0.978 71 Q CA 1.461 56.918 55.803 -0.577 0.000 0.844 71 Q CB -0.274 28.161 28.738 -0.505 0.000 0.898 71 Q HN 0.628 nan 8.270 nan 0.000 0.426 72 N N 0.596 118.981 118.700 -0.525 0.000 2.244 72 N HA -0.101 4.639 4.740 0.000 0.000 0.183 72 N C 1.520 176.814 175.510 -0.360 0.000 1.016 72 N CA 0.975 53.656 53.050 -0.616 0.000 0.866 72 N CB -0.146 37.922 38.487 -0.699 0.000 0.980 72 N HN 0.191 nan 8.380 nan 0.000 0.430 73 R N 0.025 120.379 120.500 -0.243 0.000 2.092 73 R HA 0.010 4.350 4.340 0.000 0.000 0.231 73 R C 2.239 178.476 176.300 -0.105 0.000 1.119 73 R CA 1.071 57.100 56.100 -0.117 0.000 0.970 73 R CB -0.305 29.936 30.300 -0.097 0.000 0.864 73 R HN 0.140 nan 8.270 nan 0.000 0.440 74 S N -0.242 115.334 115.700 -0.207 0.000 2.368 74 S HA -0.138 4.332 4.470 0.000 0.000 0.224 74 S C 1.709 176.265 174.600 -0.074 0.000 1.029 74 S CA 1.037 59.130 58.200 -0.179 0.000 0.988 74 S CB -0.169 62.858 63.200 -0.289 0.000 0.838 74 S HN 0.280 nan 8.310 nan 0.000 0.462 75 Y N 2.123 122.383 120.300 -0.066 0.000 2.181 75 Y HA -0.021 4.529 4.550 0.000 0.000 0.288 75 Y C 3.032 178.984 175.900 0.087 0.000 1.146 75 Y CA 0.941 59.041 58.100 0.001 0.000 1.164 75 Y CB -1.170 37.314 38.460 0.040 0.000 0.982 75 Y HN 0.236 nan 8.280 nan 0.000 0.515 76 S N -0.217 115.654 115.700 0.284 0.000 2.368 76 S HA -0.215 4.255 4.470 0.000 0.000 0.225 76 S C 2.064 176.752 174.600 0.147 0.000 1.030 76 S CA 1.504 59.861 58.200 0.261 0.000 0.999 76 S CB -0.245 63.097 63.200 0.236 0.000 0.844 76 S HN 0.425 nan 8.310 nan 0.000 0.459 77 K N 0.778 121.232 120.400 0.090 0.000 2.057 77 K HA -0.084 4.236 4.320 0.000 0.000 0.207 77 K C 2.184 178.819 176.600 0.057 0.000 1.049 77 K CA 1.093 57.414 56.287 0.056 0.000 0.931 77 K CB -0.275 32.239 32.500 0.024 0.000 0.714 77 K HN 0.235 nan 8.250 nan 0.000 0.440 78 L N 1.451 122.713 121.223 0.064 0.000 1.994 78 L HA -0.150 4.190 4.340 0.000 0.000 0.208 78 L C 1.975 178.869 176.870 0.040 0.000 1.071 78 L CA 1.611 56.481 54.840 0.049 0.000 0.745 78 L CB -0.362 41.732 42.059 0.058 0.000 0.892 78 L HN 0.213 nan 8.230 nan 0.000 0.431 79 L N -1.593 119.657 121.223 0.046 0.000 2.056 79 L HA -0.224 4.116 4.340 0.000 0.000 0.207 79 L C 2.607 179.540 176.870 0.104 0.000 1.078 79 L CA 1.163 56.022 54.840 0.031 0.000 0.749 79 L CB -0.809 41.251 42.059 0.001 0.000 0.901 79 L HN 0.377 nan 8.230 nan 0.000 0.433 80 C N 0.170 119.533 119.300 0.105 0.000 2.425 80 C HA -0.079 4.381 4.460 0.000 0.000 0.277 80 C C 2.916 177.946 174.990 0.068 0.000 1.280 80 C CA 0.856 59.926 59.018 0.087 0.000 1.744 80 C CB -1.472 26.310 27.740 0.070 0.000 1.989 80 C HN 0.705 nan 8.230 nan 0.000 0.491 81 G N 0.234 109.071 108.800 0.061 0.000 2.418 81 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 81 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 81 G C 1.577 176.518 174.900 0.069 0.000 1.158 81 G CA 0.583 45.714 45.100 0.051 0.000 0.771 81 G HN 0.514 nan 8.290 nan 0.000 0.545 82 L N -0.109 121.172 121.223 0.096 0.000 2.056 82 L HA 0.037 4.377 4.340 0.000 0.000 0.207 82 L C 2.891 179.881 176.870 0.200 0.000 1.078 82 L CA 0.529 55.464 54.840 0.158 0.000 0.749 82 L CB -0.312 41.848 42.059 0.169 0.000 0.901 82 L HN 0.185 nan 8.230 nan 0.000 0.433 83 L N -0.716 120.618 121.223 0.186 0.000 2.141 83 L HA -0.176 4.164 4.340 0.000 0.000 0.209 83 L C 2.791 179.689 176.870 0.047 0.000 1.094 83 L CA 0.997 55.926 54.840 0.148 0.000 0.763 83 L CB -0.701 41.446 42.059 0.146 0.000 0.908 83 L HN 0.245 nan 8.230 nan 0.000 0.437 84 A N 0.267 123.111 122.820 0.039 0.000 1.872 84 A HA -0.156 4.164 4.320 0.000 0.000 0.214 84 A C 2.430 180.013 177.584 -0.001 0.000 1.187 84 A CA 1.729 53.769 52.037 0.005 0.000 0.614 84 A CB -0.752 18.250 19.000 0.004 0.000 0.826 84 A HN 0.390 nan 8.150 nan 0.000 0.442 85 E N 0.031 120.243 120.200 0.019 0.000 2.072 85 E HA -0.169 4.181 4.350 0.000 0.000 0.191 85 E C 2.136 178.731 176.600 -0.008 0.000 0.985 85 E CA 1.487 57.895 56.400 0.013 0.000 0.801 85 E CB -0.480 29.240 29.700 0.035 0.000 0.750 85 E HN 0.502 nan 8.360 nan 0.000 0.452 86 R N -0.639 119.854 120.500 -0.013 0.000 2.090 86 R HA 0.277 4.617 4.340 0.000 0.000 0.219 86 R C 2.293 178.463 176.300 -0.217 0.000 1.100 86 R CA 0.835 56.867 56.100 -0.112 0.000 0.991 86 R CB -0.142 30.073 30.300 -0.142 0.000 0.893 86 R HN 0.429 nan 8.270 nan 0.000 0.443 87 L N 0.953 122.060 121.223 -0.193 0.000 2.640 87 L HA 0.233 4.574 4.340 0.000 0.000 0.230 87 L C -0.148 176.662 176.870 -0.100 0.000 1.123 87 L CA -0.243 54.487 54.840 -0.183 0.000 0.900 87 L CB 0.204 42.154 42.059 -0.182 0.000 1.146 87 L HN -0.024 nan 8.230 nan 0.000 0.484 88 R N 0.195 120.652 120.500 -0.072 0.000 3.651 88 R HA -0.135 4.205 4.340 0.000 0.000 0.292 88 R C -0.493 175.774 176.300 -0.054 0.000 1.161 88 R CA 0.695 56.762 56.100 -0.054 0.000 0.787 88 R CB -3.108 27.160 30.300 -0.053 0.000 1.249 88 R HN 0.342 nan 8.270 nan 0.000 0.476 89 I N 0.873 121.412 120.570 -0.052 0.000 2.336 89 I HA 0.144 4.314 4.170 0.000 0.000 0.292 89 I C 0.665 176.739 176.117 -0.072 0.000 0.991 89 I CA -0.518 60.743 61.300 -0.065 0.000 1.227 89 I CB 1.681 39.647 38.000 -0.056 0.000 1.366 89 I HN -0.042 nan 8.210 nan 0.000 0.466 90 S N 7.882 123.522 115.700 -0.100 0.000 2.549 90 S HA 0.058 4.529 4.470 0.000 0.000 0.286 90 S C -1.536 172.985 174.600 -0.133 0.000 1.314 90 S CA -0.786 57.351 58.200 -0.105 0.000 1.062 90 S CB 0.734 63.862 63.200 -0.120 0.000 0.865 90 S HN 0.476 nan 8.310 nan 0.000 0.498 91 P HA -0.143 nan 4.420 nan 0.000 0.218 91 P C 0.808 178.026 177.300 -0.136 0.000 1.148 91 P CA 1.010 64.064 63.100 -0.076 0.000 0.822 91 P CB -0.023 31.660 31.700 -0.030 0.000 0.784 92 D N -1.542 118.756 120.400 -0.170 0.000 2.336 92 D HA -0.075 4.566 4.640 0.000 0.000 0.229 92 D C 0.899 176.884 176.300 -0.525 0.000 1.061 92 D CA 0.378 54.247 54.000 -0.219 0.000 0.875 92 D CB -0.537 40.188 40.800 -0.125 0.000 0.904 92 D HN 0.171 nan 8.370 nan 0.000 0.525 93 R N -0.127 119.968 120.500 -0.676 0.000 2.659 93 R HA 0.327 4.667 4.340 0.000 0.000 0.418 93 R C -0.944 174.765 176.300 -0.984 0.000 1.076 93 R CA -0.250 55.069 56.100 -1.302 0.000 1.093 93 R CB 1.573 31.428 30.300 -0.741 0.000 1.400 93 R HN -0.012 nan 8.270 nan 0.000 0.583 94 V N 1.176 120.738 119.914 -0.586 0.000 2.588 94 V HA 0.412 4.532 4.120 0.000 0.000 0.304 94 V C -1.173 174.946 176.094 0.041 0.000 1.042 94 V CA -0.851 61.350 62.300 -0.165 0.000 0.877 94 V CB 2.103 33.903 31.823 -0.038 0.000 0.996 94 V HN 0.067 nan 8.190 nan 0.000 0.425 95 Y N 4.306 124.731 120.300 0.208 0.000 2.409 95 Y HA 0.708 5.258 4.550 0.001 0.000 0.343 95 Y C -0.081 175.865 175.900 0.076 0.000 0.973 95 Y CA -1.598 56.611 58.100 0.181 0.000 1.064 95 Y CB 2.053 40.630 38.460 0.196 0.000 1.207 95 Y HN 0.436 nan 8.280 nan 0.000 0.452 96 I N 4.156 124.843 120.570 0.196 0.000 2.468 96 I HA 0.284 4.454 4.170 0.000 0.000 0.284 96 I C -0.836 175.109 176.117 -0.285 0.000 1.038 96 I CA -0.737 60.525 61.300 -0.062 0.000 1.083 96 I CB 1.304 39.229 38.000 -0.125 0.000 1.223 96 I HN 0.484 nan 8.210 nan 0.000 0.443 97 N N 5.631 124.165 118.700 -0.277 0.000 2.455 97 N HA 0.361 5.102 4.740 0.000 0.000 0.280 97 N C -1.232 173.934 175.510 -0.573 0.000 1.055 97 N CA -0.186 52.647 53.050 -0.362 0.000 0.961 97 N CB 1.222 39.571 38.487 -0.229 0.000 1.121 97 N HN 0.346 nan 8.380 nan 0.000 0.476 98 Y N 1.538 121.623 120.300 -0.357 0.000 2.360 98 Y HA 0.368 4.918 4.550 0.000 0.000 0.337 98 Y C -0.522 175.056 175.900 -0.536 0.000 1.039 98 Y CA -0.640 57.299 58.100 -0.268 0.000 1.109 98 Y CB 1.062 39.472 38.460 -0.083 0.000 1.201 98 Y HN 0.374 nan 8.280 nan 0.000 0.458 99 Y N 1.224 121.491 120.300 -0.055 0.000 2.338 99 Y HA 0.235 4.785 4.550 0.000 0.000 0.333 99 Y C -0.641 175.273 175.900 0.023 0.000 0.968 99 Y CA -1.519 56.535 58.100 -0.075 0.000 1.123 99 Y CB 1.461 39.761 38.460 -0.266 0.000 1.165 99 Y HN 0.495 nan 8.280 nan 0.000 0.452 100 D N 4.326 124.825 120.400 0.164 0.000 2.428 100 D HA 0.222 4.862 4.640 0.000 0.000 0.221 100 D C -0.575 175.807 176.300 0.135 0.000 1.123 100 D CA -0.236 53.838 54.000 0.124 0.000 0.869 100 D CB 0.555 41.400 40.800 0.075 0.000 1.032 100 D HN 0.312 nan 8.370 nan 0.000 0.506 101 M N 2.499 122.184 119.600 0.141 0.000 2.249 101 M HA 0.241 4.721 4.480 0.000 0.000 0.351 101 M C 0.235 176.586 176.300 0.085 0.000 1.180 101 M CA -0.594 54.785 55.300 0.132 0.000 1.127 101 M CB 0.570 33.259 32.600 0.147 0.000 1.546 101 M HN 0.175 nan 8.290 nan 0.000 0.461 102 N N 1.339 120.090 118.700 0.085 0.000 2.530 102 N HA 0.267 5.008 4.740 0.000 0.000 0.273 102 N C 0.883 176.444 175.510 0.085 0.000 1.173 102 N CA -0.030 53.062 53.050 0.069 0.000 0.967 102 N CB 1.054 39.580 38.487 0.065 0.000 1.109 102 N HN 0.748 nan 8.380 nan 0.000 0.453 103 A N 2.081 124.949 122.820 0.080 0.000 1.978 103 A HA -0.157 4.163 4.320 0.000 0.000 0.220 103 A C 1.921 179.604 177.584 0.165 0.000 1.170 103 A CA 2.008 54.125 52.037 0.134 0.000 0.636 103 A CB -0.698 18.374 19.000 0.119 0.000 0.810 103 A HN 0.719 nan 8.150 nan 0.000 0.448 104 A N -0.434 122.453 122.820 0.111 0.000 2.121 104 A HA -0.075 4.246 4.320 0.000 0.000 0.218 104 A C 1.425 179.063 177.584 0.090 0.000 1.154 104 A CA 1.304 53.397 52.037 0.093 0.000 0.679 104 A CB -0.330 18.710 19.000 0.066 0.000 0.795 104 A HN 0.502 nan 8.150 nan 0.000 0.458 105 N N -0.348 118.412 118.700 0.100 0.000 2.251 105 N HA 0.183 4.924 4.740 0.000 0.000 0.217 105 N C -0.821 174.755 175.510 0.109 0.000 1.124 105 N CA 0.290 53.393 53.050 0.089 0.000 0.843 105 N CB 1.068 39.602 38.487 0.078 0.000 1.024 105 N HN 0.143 nan 8.380 nan 0.000 0.501 106 V N 0.427 120.440 119.914 0.166 0.000 2.349 106 V HA 0.541 4.661 4.120 0.000 0.000 0.284 106 V C 0.631 176.856 176.094 0.218 0.000 1.014 106 V CA -1.116 61.322 62.300 0.230 0.000 0.826 106 V CB 1.297 33.338 31.823 0.362 0.000 1.009 106 V HN 0.103 nan 8.190 nan 0.000 0.431 107 G N 3.174 112.054 108.800 0.134 0.000 2.420 107 G HA2 0.530 4.490 3.960 0.000 0.000 0.284 107 G HA3 0.530 4.490 3.960 0.000 0.000 0.284 107 G C -1.407 173.571 174.900 0.130 0.000 1.177 107 G CA -0.322 44.821 45.100 0.071 0.000 0.841 107 G HN 0.861 nan 8.290 nan 0.000 0.527 108 W N 2.365 123.526 121.300 -0.232 0.000 3.901 108 W HA 0.382 5.042 4.660 0.000 0.000 0.274 108 W C -0.399 175.982 176.519 -0.229 0.000 1.278 108 W CA -0.864 56.337 57.345 -0.241 0.000 1.235 108 W CB 0.716 29.910 29.460 -0.443 0.000 1.261 108 W HN 0.725 nan 8.180 nan 0.000 0.546 109 N N 4.995 123.103 118.700 -0.987 0.000 2.688 109 N HA -0.277 4.463 4.740 0.000 0.000 0.258 109 N C 0.345 175.534 175.510 -0.536 0.000 1.016 109 N CA 1.987 54.430 53.050 -1.012 0.000 0.747 109 N CB -1.017 36.315 38.487 -1.925 0.000 0.895 109 N HN 0.713 nan 8.380 nan 0.000 0.543 110 N N -2.540 115.965 118.700 -0.325 0.000 2.863 110 N HA -0.212 4.528 4.740 0.000 0.000 0.245 110 N C -0.090 175.327 175.510 -0.155 0.000 1.001 110 N CA 1.496 54.425 53.050 -0.202 0.000 0.901 110 N CB -1.259 37.117 38.487 -0.184 0.000 1.124 110 N HN 0.682 nan 8.380 nan 0.000 0.582 111 S N -1.845 113.754 115.700 -0.167 0.000 3.287 111 S HA 0.723 5.193 4.470 0.000 0.000 0.324 111 S C -0.620 173.929 174.600 -0.085 0.000 1.205 111 S CA 0.413 58.552 58.200 -0.102 0.000 1.020 111 S CB 1.358 64.503 63.200 -0.091 0.000 1.398 111 S HN 0.375 nan 8.310 nan 0.000 0.679 112 T N -1.009 113.511 114.554 -0.056 0.000 2.831 112 T HA 0.653 5.003 4.350 0.000 0.000 0.287 112 T C -0.204 174.466 174.700 -0.049 0.000 1.070 112 T CA -0.429 61.648 62.100 -0.038 0.000 1.010 112 T CB 0.531 69.426 68.868 0.045 0.000 1.264 112 T HN 0.313 nan 8.240 nan 0.000 0.532 113 F N 1.059 121.090 119.950 0.136 0.000 2.780 113 F HA 0.508 5.035 4.527 0.000 0.000 0.299 113 F C 1.944 177.777 175.800 0.056 0.000 1.146 113 F CA -0.080 57.977 58.000 0.096 0.000 1.428 113 F CB -0.712 38.301 39.000 0.021 0.000 1.115 113 F HN 0.830 nan 8.300 nan 0.000 0.583 114 A N 0.000 122.936 122.820 0.193 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.111 52.037 0.124 0.000 0.836 114 A CB 0.000 19.053 19.000 0.088 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486