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 2q44_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPKIVWNEGK RRFETEDHEA FIEYKMRNNG KVMDLVHTYV PSFKRGLGLA DATA SEQUENCE SHLCVAAFEH ASSHSISIIP SCSYVSDTFL PRNPSWKPLI HSEVF 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.136 177.300 -0.273 0.000 1.155 5 P CA 0.000 62.895 63.100 -0.341 0.000 0.800 5 P CB 0.000 31.515 31.700 -0.307 0.000 0.726 6 P HA 0.308 nan 4.420 nan 0.000 0.269 6 P C -0.576 176.656 177.300 -0.113 0.000 1.215 6 P CA -0.262 62.737 63.100 -0.168 0.000 0.780 6 P CB 0.721 32.348 31.700 -0.122 0.000 0.898 7 K N 1.851 122.222 120.400 -0.047 0.000 2.297 7 K HA 0.343 4.672 4.320 0.016 0.000 0.286 7 K C -0.760 175.852 176.600 0.020 0.000 1.053 7 K CA -0.071 56.210 56.287 -0.009 0.000 0.940 7 K CB -0.380 32.123 32.500 0.006 0.000 1.019 7 K HN 0.374 nan 8.250 nan 0.000 0.475 8 I N 5.872 126.475 120.570 0.055 0.000 2.362 8 I HA 0.253 4.432 4.170 0.016 0.000 0.289 8 I C -0.139 176.096 176.117 0.197 0.000 0.994 8 I CA -1.209 60.167 61.300 0.127 0.000 1.158 8 I CB 1.544 39.627 38.000 0.139 0.000 1.315 8 I HN 0.423 nan 8.210 nan 0.000 0.451 9 V N 2.353 122.377 119.914 0.185 0.000 2.973 9 V HA 0.498 4.628 4.120 0.016 0.000 0.314 9 V C -1.053 175.193 176.094 0.253 0.000 1.066 9 V CA -0.673 61.748 62.300 0.201 0.000 1.021 9 V CB 1.811 33.696 31.823 0.102 0.000 1.076 9 V HN 0.800 nan 8.190 nan 0.000 0.462 10 W N 3.757 125.028 121.300 -0.047 0.000 2.291 10 W HA 0.532 5.197 4.660 0.008 0.000 0.312 10 W C -0.237 176.127 176.519 -0.257 0.000 1.061 10 W CA -1.196 55.939 57.345 -0.350 0.000 1.296 10 W CB 0.650 29.920 29.460 -0.317 0.000 1.223 10 W HN 0.786 nan 8.180 nan 0.000 0.421 11 N N 4.831 123.383 118.700 -0.248 0.000 2.816 11 N HA 0.080 4.830 4.740 0.016 0.000 0.236 11 N C 0.679 175.916 175.510 -0.456 0.000 1.076 11 N CA 0.045 52.917 53.050 -0.297 0.000 0.902 11 N CB 0.489 38.897 38.487 -0.131 0.000 1.149 11 N HN 0.620 nan 8.380 nan 0.000 0.506 12 E N 1.264 121.030 120.200 -0.723 0.000 2.153 12 E HA -0.111 4.248 4.350 0.016 0.000 0.194 12 E C 1.559 177.939 176.600 -0.368 0.000 0.988 12 E CA 1.144 57.175 56.400 -0.615 0.000 0.811 12 E CB 0.090 29.373 29.700 -0.695 0.000 0.746 12 E HN 0.668 nan 8.360 nan 0.000 0.466 13 G N 1.139 109.747 108.800 -0.319 0.000 2.498 13 G HA2 -0.237 3.733 3.960 0.016 0.000 0.219 13 G HA3 -0.237 3.733 3.960 0.016 0.000 0.219 13 G C 1.230 175.992 174.900 -0.230 0.000 1.119 13 G CA 0.543 45.503 45.100 -0.233 0.000 0.766 13 G HN 0.153 nan 8.290 nan 0.000 0.552 14 K N -0.651 119.586 120.400 -0.272 0.000 2.447 14 K HA 0.247 4.576 4.320 0.016 0.000 0.205 14 K C 0.618 177.001 176.600 -0.362 0.000 1.059 14 K CA -0.542 55.577 56.287 -0.280 0.000 1.065 14 K CB 0.765 33.096 32.500 -0.283 0.000 0.885 14 K HN 0.091 nan 8.250 nan 0.000 0.545 15 R N 1.456 121.687 120.500 -0.450 0.000 3.722 15 R HA -0.240 4.110 4.340 0.016 0.000 0.284 15 R C -0.260 175.548 176.300 -0.820 0.000 1.165 15 R CA 1.113 56.681 56.100 -0.887 0.000 0.779 15 R CB -1.966 27.711 30.300 -1.039 0.000 1.179 15 R HN 0.414 nan 8.270 nan 0.000 0.491 16 R N -0.430 119.871 120.500 -0.331 0.000 2.854 16 R HA 0.535 4.885 4.340 0.016 0.000 0.271 16 R C -0.980 175.316 176.300 -0.006 0.000 0.994 16 R CA -0.858 55.231 56.100 -0.017 0.000 0.945 16 R CB 1.100 31.396 30.300 -0.006 0.000 1.194 16 R HN -0.110 nan 8.270 nan 0.000 0.476 17 F N 0.955 121.092 119.950 0.311 0.000 2.385 17 F HA 0.322 4.851 4.527 0.004 0.000 0.336 17 F C 0.387 176.321 175.800 0.224 0.000 1.100 17 F CA 0.050 58.194 58.000 0.240 0.000 1.116 17 F CB 1.505 40.584 39.000 0.133 0.000 1.166 17 F HN 0.638 nan 8.300 nan 0.000 0.511 18 E N -0.424 119.962 120.200 0.310 0.000 2.412 18 E HA 0.416 4.776 4.350 0.016 0.000 0.279 18 E C -1.280 175.427 176.600 0.178 0.000 0.984 18 E CA -1.191 55.373 56.400 0.274 0.000 0.788 18 E CB 1.466 31.328 29.700 0.270 0.000 1.277 18 E HN 0.498 nan 8.360 nan 0.000 0.455 19 T N -0.823 113.810 114.554 0.132 0.000 2.795 19 T HA 0.059 4.419 4.350 0.016 0.000 0.314 19 T C 0.907 175.602 174.700 -0.008 0.000 1.069 19 T CA -0.123 62.011 62.100 0.057 0.000 1.071 19 T CB 0.737 69.629 68.868 0.042 0.000 0.988 19 T HN 0.600 nan 8.240 nan 0.000 0.543 20 E N 0.660 120.831 120.200 -0.049 0.000 2.204 20 E HA -0.117 4.243 4.350 0.016 0.000 0.194 20 E C 1.367 177.770 176.600 -0.329 0.000 0.989 20 E CA 1.119 57.432 56.400 -0.145 0.000 0.824 20 E CB -0.118 29.532 29.700 -0.084 0.000 0.756 20 E HN 0.855 nan 8.360 nan 0.000 0.477 21 D N -0.664 119.631 120.400 -0.175 0.000 2.352 21 D HA -0.149 4.501 4.640 0.016 0.000 0.232 21 D C 0.153 176.416 176.300 -0.062 0.000 1.055 21 D CA 0.380 54.294 54.000 -0.143 0.000 0.891 21 D CB -0.275 40.540 40.800 0.024 0.000 0.897 21 D HN 0.243 nan 8.370 nan 0.000 0.529 22 H N -1.485 117.652 119.070 0.111 0.000 3.882 22 H HA -0.149 4.416 4.556 0.015 0.000 0.165 22 H C 0.712 176.190 175.328 0.250 0.000 0.896 22 H CA 1.336 57.462 56.048 0.132 0.000 1.243 22 H CB -1.354 28.449 29.762 0.069 0.000 0.958 22 H HN 0.360 nan 8.280 nan 0.000 0.400 23 E N 0.785 121.164 120.200 0.299 0.000 2.299 23 E HA 0.344 4.704 4.350 0.016 0.000 0.193 23 E C 1.117 177.868 176.600 0.252 0.000 0.998 23 E CA 0.809 57.398 56.400 0.315 0.000 0.851 23 E CB 0.512 30.361 29.700 0.248 0.000 0.795 23 E HN 0.473 nan 8.360 nan 0.000 0.492 24 A N 1.077 123.997 122.820 0.166 0.000 2.355 24 A HA 0.627 4.957 4.320 0.016 0.000 0.317 24 A C -0.799 176.865 177.584 0.133 0.000 1.094 24 A CA -0.657 51.354 52.037 -0.043 0.000 0.764 24 A CB 0.657 19.570 19.000 -0.145 0.000 1.230 24 A HN 0.127 nan 8.150 nan 0.000 0.448 25 F N -0.044 119.935 119.950 0.048 0.000 2.713 25 F HA 0.757 5.287 4.527 0.005 0.000 0.311 25 F C -1.367 174.460 175.800 0.045 0.000 1.141 25 F CA -1.243 56.806 58.000 0.081 0.000 0.939 25 F CB 1.110 40.179 39.000 0.116 0.000 1.325 25 F HN 0.549 nan 8.300 nan 0.000 0.453 26 I N 1.560 122.329 120.570 0.332 0.000 2.509 26 I HA 0.459 4.639 4.170 0.016 0.000 0.293 26 I C -0.989 175.393 176.117 0.441 0.000 1.020 26 I CA -0.444 61.016 61.300 0.266 0.000 1.088 26 I CB 1.830 39.931 38.000 0.167 0.000 1.267 26 I HN 0.926 nan 8.210 nan 0.000 0.430 27 E N 6.031 126.475 120.200 0.406 0.000 2.222 27 E HA 0.442 4.802 4.350 0.016 0.000 0.272 27 E C -1.646 175.127 176.600 0.289 0.000 0.982 27 E CA -0.393 56.186 56.400 0.299 0.000 0.842 27 E CB 1.455 31.335 29.700 0.300 0.000 1.144 27 E HN 0.529 nan 8.360 nan 0.000 0.397 28 Y N -0.115 120.262 120.300 0.129 0.000 3.071 28 Y HA 0.648 5.189 4.550 -0.016 0.000 0.301 28 Y C -1.389 174.546 175.900 0.059 0.000 1.657 28 Y CA -1.198 56.958 58.100 0.093 0.000 1.078 28 Y CB 1.109 39.623 38.460 0.091 0.000 1.465 28 Y HN 0.278 nan 8.280 nan 0.000 0.496 29 K N 1.058 121.683 120.400 0.376 0.000 2.570 29 K HA 0.378 4.708 4.320 0.016 0.000 0.256 29 K C -1.863 174.917 176.600 0.299 0.000 0.939 29 K CA -0.912 55.499 56.287 0.207 0.000 0.833 29 K CB 2.084 34.639 32.500 0.090 0.000 1.318 29 K HN 0.423 nan 8.250 nan 0.000 0.433 30 M N 3.007 122.769 119.600 0.270 0.000 2.108 30 M HA 0.342 4.832 4.480 0.016 0.000 0.354 30 M C 0.011 176.374 176.300 0.105 0.000 1.229 30 M CA -0.148 55.268 55.300 0.194 0.000 1.081 30 M CB 0.318 33.035 32.600 0.194 0.000 1.606 30 M HN 0.415 nan 8.290 nan 0.000 0.467 31 R N 1.805 122.347 120.500 0.070 0.000 2.758 31 R HA 0.371 4.721 4.340 0.016 0.000 0.265 31 R C 0.093 176.418 176.300 0.041 0.000 1.016 31 R CA -0.907 55.217 56.100 0.040 0.000 1.040 31 R CB 0.588 30.897 30.300 0.014 0.000 1.152 31 R HN 0.702 nan 8.270 nan 0.000 0.503 32 N N 1.460 120.179 118.700 0.032 0.000 2.641 32 N HA -0.226 4.524 4.740 0.016 0.000 0.267 32 N C -1.165 174.373 175.510 0.046 0.000 1.087 32 N CA 0.828 53.900 53.050 0.037 0.000 0.731 32 N CB -1.287 37.227 38.487 0.045 0.000 0.886 32 N HN 0.862 nan 8.380 nan 0.000 0.547 33 N N -0.448 118.278 118.700 0.044 0.000 2.727 33 N HA -0.190 4.560 4.740 0.016 0.000 0.249 33 N C 1.084 176.629 175.510 0.058 0.000 1.048 33 N CA 2.195 55.274 53.050 0.047 0.000 0.714 33 N CB -1.266 37.245 38.487 0.041 0.000 0.959 33 N HN 1.009 nan 8.380 nan 0.000 0.544 34 G N -1.213 107.628 108.800 0.069 0.000 2.225 34 G HA2 -0.413 3.557 3.960 0.016 0.000 0.254 34 G HA3 -0.413 3.557 3.960 0.016 0.000 0.254 34 G C 0.836 175.782 174.900 0.077 0.000 0.988 34 G CA 0.721 45.873 45.100 0.086 0.000 0.625 34 G HN 0.524 nan 8.290 nan 0.000 0.527 35 K N -0.303 120.136 120.400 0.064 0.000 2.459 35 K HA 0.419 4.749 4.320 0.016 0.000 0.193 35 K C 0.373 177.006 176.600 0.055 0.000 1.030 35 K CA 0.830 57.152 56.287 0.058 0.000 1.026 35 K CB 0.850 33.384 32.500 0.057 0.000 0.809 35 K HN 0.311 nan 8.250 nan 0.000 0.504 36 V N 1.921 121.866 119.914 0.051 0.000 2.577 36 V HA 0.282 4.411 4.120 0.016 0.000 0.303 36 V C -0.910 175.195 176.094 0.017 0.000 1.042 36 V CA -0.779 61.543 62.300 0.037 0.000 0.872 36 V CB 1.805 33.652 31.823 0.040 0.000 0.998 36 V HN 0.174 nan 8.190 nan 0.000 0.423 37 M N 4.342 123.919 119.600 -0.039 0.000 2.066 37 M HA 0.506 4.996 4.480 0.016 0.000 0.340 37 M C -1.137 175.133 176.300 -0.049 0.000 1.053 37 M CA -0.408 54.851 55.300 -0.069 0.000 0.983 37 M CB 1.050 33.513 32.600 -0.227 0.000 1.520 37 M HN 0.746 nan 8.290 nan 0.000 0.428 38 D N 5.484 125.912 120.400 0.047 0.000 2.249 38 D HA 0.341 4.991 4.640 0.016 0.000 0.246 38 D C -1.135 175.232 176.300 0.111 0.000 1.114 38 D CA -0.142 53.884 54.000 0.042 0.000 0.854 38 D CB 0.998 41.827 40.800 0.048 0.000 1.132 38 D HN 0.683 nan 8.370 nan 0.000 0.461 39 L N 4.664 125.931 121.223 0.073 0.000 2.255 39 L HA 0.206 4.556 4.340 0.016 0.000 0.289 39 L C 1.460 178.420 176.870 0.150 0.000 1.046 39 L CA -0.635 54.283 54.840 0.130 0.000 0.816 39 L CB 1.440 43.545 42.059 0.076 0.000 1.197 39 L HN 0.401 nan 8.230 nan 0.000 0.427 40 V N -0.574 119.453 119.914 0.189 0.000 3.212 40 V HA 0.232 4.361 4.120 0.016 0.000 0.244 40 V C 0.465 176.721 176.094 0.271 0.000 1.151 40 V CA 0.292 62.703 62.300 0.184 0.000 1.119 40 V CB 0.010 31.916 31.823 0.138 0.000 0.838 40 V HN 0.842 nan 8.190 nan 0.000 0.470 41 H N 0.128 119.280 119.070 0.136 0.000 3.128 41 H HA 0.419 4.978 4.556 0.005 0.000 0.336 41 H C -1.574 173.825 175.328 0.118 0.000 1.026 41 H CA -0.118 56.007 56.048 0.128 0.000 1.376 41 H CB 2.104 31.949 29.762 0.138 0.000 1.882 41 H HN 0.299 nan 8.280 nan 0.000 0.479 42 T N 5.072 119.471 114.554 -0.259 0.000 2.767 42 T HA 0.204 4.564 4.350 0.016 0.000 0.284 42 T C -1.148 173.210 174.700 -0.571 0.000 0.973 42 T CA -0.374 61.522 62.100 -0.340 0.000 0.996 42 T CB 0.641 69.362 68.868 -0.245 0.000 0.927 42 T HN 0.393 nan 8.240 nan 0.000 0.456 43 Y N 3.305 123.092 120.300 -0.854 0.000 2.329 43 Y HA 0.574 5.132 4.550 0.012 0.000 0.328 43 Y C -1.461 174.026 175.900 -0.688 0.000 0.992 43 Y CA -1.022 56.555 58.100 -0.872 0.000 1.151 43 Y CB 1.078 38.822 38.460 -1.193 0.000 1.150 43 Y HN 0.415 nan 8.280 nan 0.000 0.450 44 V N 8.693 127.856 119.914 -1.251 0.000 2.482 44 V HA 0.443 4.572 4.120 0.016 0.000 0.295 44 V C -2.254 173.126 176.094 -1.190 0.000 1.026 44 V CA -1.896 59.784 62.300 -1.033 0.000 0.856 44 V CB 1.649 33.091 31.823 -0.635 0.000 1.001 44 V HN 0.679 nan 8.190 nan 0.000 0.424 45 P HA 0.163 nan 4.420 nan 0.000 0.269 45 P C 0.945 177.887 177.300 -0.596 0.000 1.215 45 P CA 0.070 62.720 63.100 -0.751 0.000 0.780 45 P CB 0.808 31.968 31.700 -0.901 0.000 0.898 46 S N 1.145 116.669 115.700 -0.292 0.000 2.387 46 S HA -0.197 4.283 4.470 0.016 0.000 0.230 46 S C 1.483 175.995 174.600 -0.146 0.000 1.035 46 S CA 1.763 59.865 58.200 -0.163 0.000 1.014 46 S CB -1.103 62.085 63.200 -0.021 0.000 0.836 46 S HN 0.722 nan 8.310 nan 0.000 0.466 47 F N 1.000 120.925 119.950 -0.042 0.000 2.604 47 F HA 0.237 4.775 4.527 0.019 0.000 0.298 47 F C 1.397 177.173 175.800 -0.039 0.000 1.131 47 F CA 0.452 58.436 58.000 -0.026 0.000 1.457 47 F CB -0.277 38.720 39.000 -0.004 0.000 1.095 47 F HN -0.031 nan 8.300 nan 0.000 0.574 48 K N 0.610 120.682 120.400 -0.547 0.000 2.372 48 K HA 0.201 4.530 4.320 0.016 0.000 0.200 48 K C 0.242 176.701 176.600 -0.236 0.000 1.022 48 K CA -0.284 55.803 56.287 -0.333 0.000 1.125 48 K CB 0.262 32.477 32.500 -0.476 0.000 0.855 48 K HN 0.208 nan 8.250 nan 0.000 0.524 49 R N -0.079 120.296 120.500 -0.208 0.000 2.641 49 R HA 0.140 4.489 4.340 0.016 0.000 0.269 49 R C 0.950 177.198 176.300 -0.087 0.000 1.074 49 R CA 0.845 56.850 56.100 -0.158 0.000 1.133 49 R CB 0.478 30.698 30.300 -0.133 0.000 1.029 49 R HN 0.322 nan 8.270 nan 0.000 0.488 50 G N 1.051 109.806 108.800 -0.076 0.000 2.175 50 G HA2 -0.238 3.732 3.960 0.016 0.000 0.244 50 G HA3 -0.238 3.732 3.960 0.016 0.000 0.244 50 G C 0.347 175.230 174.900 -0.028 0.000 0.982 50 G CA -0.158 44.918 45.100 -0.040 0.000 0.641 50 G HN 0.510 nan 8.290 nan 0.000 0.527 51 L N 0.181 121.382 121.223 -0.036 0.000 2.857 51 L HA 0.476 4.826 4.340 0.016 0.000 0.249 51 L C 2.030 178.903 176.870 0.005 0.000 1.172 51 L CA 0.476 55.317 54.840 0.001 0.000 0.980 51 L CB 0.351 42.417 42.059 0.012 0.000 1.299 51 L HN 0.848 nan 8.230 nan 0.000 0.535 52 G N 0.496 109.256 108.800 -0.067 0.000 2.166 52 G HA2 -0.329 3.640 3.960 0.016 0.000 0.260 52 G HA3 -0.329 3.640 3.960 0.016 0.000 0.260 52 G C 0.906 175.680 174.900 -0.210 0.000 0.986 52 G CA 0.720 45.719 45.100 -0.169 0.000 0.683 52 G HN 0.359 nan 8.290 nan 0.000 0.527 53 L N -0.328 120.840 121.223 -0.092 0.000 2.042 53 L HA -0.008 4.341 4.340 0.016 0.000 0.210 53 L C 3.287 180.056 176.870 -0.168 0.000 1.076 53 L CA 1.971 56.779 54.840 -0.054 0.000 0.749 53 L CB -0.729 41.292 42.059 -0.064 0.000 0.893 53 L HN 0.392 nan 8.230 nan 0.000 0.432 54 A N -0.752 121.877 122.820 -0.318 0.000 1.877 54 A HA -0.212 4.117 4.320 0.016 0.000 0.216 54 A C 2.546 179.948 177.584 -0.303 0.000 1.186 54 A CA 2.225 53.946 52.037 -0.526 0.000 0.620 54 A CB -0.696 17.643 19.000 -1.102 0.000 0.822 54 A HN 0.344 nan 8.150 nan 0.000 0.443 55 S N -1.251 114.383 115.700 -0.111 0.000 2.368 55 S HA -0.125 4.355 4.470 0.016 0.000 0.224 55 S C 1.946 176.495 174.600 -0.084 0.000 1.029 55 S CA 1.063 59.299 58.200 0.059 0.000 0.988 55 S CB -0.519 62.782 63.200 0.167 0.000 0.838 55 S HN 0.697 nan 8.310 nan 0.000 0.462 56 H N 1.136 120.185 119.070 -0.035 0.000 2.352 56 H HA 0.004 4.569 4.556 0.015 0.000 0.299 56 H C 2.111 177.369 175.328 -0.118 0.000 1.097 56 H CA 1.098 57.118 56.048 -0.047 0.000 1.311 56 H CB -0.600 29.145 29.762 -0.028 0.000 1.377 56 H HN 0.315 nan 8.280 nan 0.000 0.504 57 L N -0.565 120.650 121.223 -0.014 0.000 2.093 57 L HA -0.167 4.183 4.340 0.016 0.000 0.208 57 L C 2.802 179.547 176.870 -0.207 0.000 1.085 57 L CA 0.747 55.546 54.840 -0.069 0.000 0.755 57 L CB -0.243 41.772 42.059 -0.073 0.000 0.904 57 L HN 0.264 nan 8.230 nan 0.000 0.435 58 C N -1.227 117.850 119.300 -0.371 0.000 2.440 58 C HA -0.102 4.368 4.460 0.016 0.000 0.278 58 C C 2.776 177.365 174.990 -0.668 0.000 1.295 58 C CA 0.344 58.976 59.018 -0.643 0.000 1.738 58 C CB -0.443 26.443 27.740 -1.424 0.000 1.987 58 C HN 0.347 nan 8.230 nan 0.000 0.492 59 V N 1.718 121.320 119.914 -0.521 0.000 2.332 59 V HA -0.258 3.872 4.120 0.016 0.000 0.248 59 V C 2.733 178.646 176.094 -0.301 0.000 1.055 59 V CA 2.253 64.356 62.300 -0.328 0.000 1.038 59 V CB -1.381 30.456 31.823 0.024 0.000 0.651 59 V HN 0.603 nan 8.190 nan 0.000 0.450 60 A N 0.133 122.783 122.820 -0.283 0.000 1.883 60 A HA -0.181 4.148 4.320 0.016 0.000 0.217 60 A C 2.425 179.510 177.584 -0.831 0.000 1.186 60 A CA 2.463 54.242 52.037 -0.430 0.000 0.624 60 A CB -0.828 17.954 19.000 -0.363 0.000 0.822 60 A HN 0.604 nan 8.150 nan 0.000 0.444 61 A N -1.622 120.650 122.820 -0.913 0.000 1.897 61 A HA 0.109 4.439 4.320 0.016 0.000 0.215 61 A C 1.954 179.168 177.584 -0.618 0.000 1.181 61 A CA 1.338 52.745 52.037 -1.050 0.000 0.620 61 A CB -0.668 17.966 19.000 -0.611 0.000 0.821 61 A HN 0.429 nan 8.150 nan 0.000 0.443 62 F N 0.640 120.189 119.950 -0.667 0.000 2.134 62 F HA -0.132 4.411 4.527 0.027 0.000 0.299 62 F C 2.559 178.083 175.800 -0.460 0.000 1.097 62 F CA 1.689 59.306 58.000 -0.637 0.000 1.264 62 F CB -0.171 38.120 39.000 -1.181 0.000 1.001 62 F HN 0.223 nan 8.300 nan 0.000 0.479 63 E N -0.790 119.266 120.200 -0.239 0.000 2.085 63 E HA -0.289 4.071 4.350 0.016 0.000 0.194 63 E C 2.060 178.636 176.600 -0.041 0.000 0.994 63 E CA 1.692 58.095 56.400 0.006 0.000 0.801 63 E CB -0.721 29.002 29.700 0.038 0.000 0.743 63 E HN 0.563 nan 8.360 nan 0.000 0.453 64 H N 0.643 119.533 119.070 -0.299 0.000 2.321 64 H HA -0.071 4.494 4.556 0.015 0.000 0.300 64 H C 1.956 177.148 175.328 -0.225 0.000 1.087 64 H CA 2.247 58.095 56.048 -0.334 0.000 1.319 64 H CB -0.037 29.364 29.762 -0.603 0.000 1.379 64 H HN 0.146 nan 8.280 nan 0.000 0.501 65 A N -0.518 122.211 122.820 -0.152 0.000 1.873 65 A HA -0.176 4.153 4.320 0.016 0.000 0.215 65 A C 2.623 180.190 177.584 -0.028 0.000 1.186 65 A CA 1.747 53.714 52.037 -0.115 0.000 0.616 65 A CB -1.260 17.612 19.000 -0.213 0.000 0.823 65 A HN 0.520 nan 8.150 nan 0.000 0.442 66 S N -0.499 115.220 115.700 0.032 0.000 2.370 66 S HA -0.179 4.300 4.470 0.016 0.000 0.226 66 S C 2.336 176.972 174.600 0.060 0.000 1.033 66 S CA 2.042 60.306 58.200 0.107 0.000 1.011 66 S CB -0.446 62.908 63.200 0.256 0.000 0.852 66 S HN 0.668 nan 8.310 nan 0.000 0.457 67 S N -0.505 115.221 115.700 0.044 0.000 2.419 67 S HA -0.103 4.377 4.470 0.016 0.000 0.233 67 S C 1.198 175.712 174.600 -0.143 0.000 1.016 67 S CA 1.221 59.411 58.200 -0.017 0.000 0.974 67 S CB -0.437 62.759 63.200 -0.007 0.000 0.786 67 S HN 0.758 nan 8.310 nan 0.000 0.492 68 H N 0.491 119.439 119.070 -0.203 0.000 2.520 68 H HA 0.471 5.038 4.556 0.019 0.000 0.284 68 H C 0.817 176.095 175.328 -0.084 0.000 1.037 68 H CA 0.249 56.197 56.048 -0.167 0.000 1.168 68 H CB 0.180 29.782 29.762 -0.267 0.000 1.497 68 H HN 0.223 nan 8.280 nan 0.000 0.547 69 S N 0.005 115.714 115.700 0.015 0.000 3.561 69 S HA -0.181 4.299 4.470 0.016 0.000 0.318 69 S C 0.353 174.969 174.600 0.025 0.000 1.181 69 S CA 0.379 58.588 58.200 0.016 0.000 0.916 69 S CB -1.923 61.279 63.200 0.003 0.000 0.966 69 S HN 0.386 nan 8.310 nan 0.000 0.550 70 I N 1.800 122.384 120.570 0.024 0.000 2.577 70 I HA 0.379 4.559 4.170 0.016 0.000 0.300 70 I C 0.802 176.913 176.117 -0.009 0.000 0.990 70 I CA -0.297 61.007 61.300 0.007 0.000 1.283 70 I CB 1.432 39.425 38.000 -0.012 0.000 1.411 70 I HN 0.350 nan 8.210 nan 0.000 0.515 71 S N 5.603 121.305 115.700 0.003 0.000 2.501 71 S HA 0.626 5.105 4.470 0.016 0.000 0.301 71 S C -0.618 173.964 174.600 -0.029 0.000 1.096 71 S CA -0.857 57.349 58.200 0.010 0.000 1.063 71 S CB 1.607 64.840 63.200 0.054 0.000 1.042 71 S HN 0.329 nan 8.310 nan 0.000 0.494 72 I N 2.877 123.397 120.570 -0.083 0.000 2.437 72 I HA 0.384 4.564 4.170 0.016 0.000 0.298 72 I C -0.268 175.795 176.117 -0.089 0.000 0.984 72 I CA -0.870 60.331 61.300 -0.165 0.000 1.214 72 I CB 1.505 39.267 38.000 -0.398 0.000 1.365 72 I HN 0.639 nan 8.210 nan 0.000 0.469 73 I N 7.298 127.811 120.570 -0.094 0.000 2.377 73 I HA 0.280 4.460 4.170 0.016 0.000 0.293 73 I C -2.175 173.904 176.117 -0.064 0.000 0.987 73 I CA -2.205 59.040 61.300 -0.092 0.000 1.185 73 I CB 1.560 39.507 38.000 -0.089 0.000 1.341 73 I HN 0.238 nan 8.210 nan 0.000 0.455 74 P HA 0.240 nan 4.420 nan 0.000 0.214 74 P C 0.304 177.640 177.300 0.061 0.000 1.849 74 P CA -0.167 62.970 63.100 0.062 0.000 1.022 74 P CB 0.596 32.396 31.700 0.167 0.000 1.912 75 S N 0.042 115.774 115.700 0.053 0.000 2.387 75 S HA -0.049 4.430 4.470 0.016 0.000 0.226 75 S C 1.232 175.894 174.600 0.103 0.000 1.026 75 S CA 0.214 58.452 58.200 0.063 0.000 0.972 75 S CB -0.500 62.732 63.200 0.054 0.000 0.814 75 S HN 0.554 nan 8.310 nan 0.000 0.477 76 C N 3.376 122.759 119.300 0.138 0.000 2.662 76 C HA 0.305 4.775 4.460 0.016 0.000 0.420 76 C C 2.393 177.483 174.990 0.167 0.000 1.314 76 C CA 0.003 59.124 59.018 0.171 0.000 1.963 76 C CB 0.131 27.986 27.740 0.192 0.000 2.686 76 C HN 0.607 nan 8.230 nan 0.000 0.609 77 S N 3.487 119.285 115.700 0.163 0.000 2.419 77 S HA -0.223 4.257 4.470 0.016 0.000 0.233 77 S C 1.596 176.281 174.600 0.142 0.000 1.016 77 S CA 1.663 59.947 58.200 0.140 0.000 0.974 77 S CB -0.751 62.523 63.200 0.122 0.000 0.786 77 S HN 1.026 nan 8.310 nan 0.000 0.492 78 Y N 2.396 122.743 120.300 0.078 0.000 2.242 78 Y HA -0.016 4.539 4.550 0.008 0.000 0.291 78 Y C 2.045 178.015 175.900 0.115 0.000 1.137 78 Y CA 1.284 59.423 58.100 0.065 0.000 1.181 78 Y CB -0.422 38.042 38.460 0.007 0.000 0.989 78 Y HN 0.145 nan 8.280 nan 0.000 0.527 79 V N 0.363 120.374 119.914 0.161 0.000 2.220 79 V HA -0.352 3.778 4.120 0.016 0.000 0.242 79 V C 2.647 178.840 176.094 0.166 0.000 1.041 79 V CA 2.517 64.945 62.300 0.214 0.000 0.990 79 V CB -1.533 30.459 31.823 0.282 0.000 0.634 79 V HN 0.599 nan 8.190 nan 0.000 0.452 80 S N -0.270 115.546 115.700 0.193 0.000 2.400 80 S HA -0.229 4.250 4.470 0.016 0.000 0.232 80 S C 1.474 176.151 174.600 0.129 0.000 1.025 80 S CA 1.878 60.222 58.200 0.241 0.000 0.993 80 S CB -0.450 62.906 63.200 0.259 0.000 0.808 80 S HN 0.675 nan 8.310 nan 0.000 0.478 81 D N 0.017 120.437 120.400 0.034 0.000 2.389 81 D HA 0.207 4.857 4.640 0.016 0.000 0.206 81 D C 1.106 177.344 176.300 -0.104 0.000 1.055 81 D CA 0.722 54.709 54.000 -0.022 0.000 0.856 81 D CB 0.638 41.431 40.800 -0.010 0.000 0.957 81 D HN 0.488 nan 8.370 nan 0.000 0.509 82 T N -0.501 113.911 114.554 -0.237 0.000 3.174 82 T HA 0.048 4.408 4.350 0.016 0.000 0.252 82 T C 1.423 175.934 174.700 -0.315 0.000 0.984 82 T CA -0.340 61.553 62.100 -0.345 0.000 1.113 82 T CB 0.085 68.559 68.868 -0.657 0.000 1.088 82 T HN -0.065 nan 8.240 nan 0.000 0.442 83 F N 2.358 121.997 119.950 -0.517 0.000 2.051 83 F HA 0.036 4.572 4.527 0.016 0.000 0.296 83 F C 1.906 177.609 175.800 -0.161 0.000 1.122 83 F CA 1.372 59.199 58.000 -0.288 0.000 1.201 83 F CB -0.506 38.356 39.000 -0.230 0.000 0.978 83 F HN 0.009 nan 8.300 nan 0.000 0.472 84 L N -0.244 120.934 121.223 -0.076 0.000 2.056 84 L HA -0.136 4.214 4.340 0.016 0.000 0.207 84 L C -0.616 176.168 176.870 -0.143 0.000 1.078 84 L CA 1.215 56.015 54.840 -0.066 0.000 0.749 84 L CB -1.828 40.342 42.059 0.184 0.000 0.901 84 L HN 0.096 nan 8.230 nan 0.000 0.433 85 P HA -0.096 nan 4.420 nan 0.000 0.223 85 P C 1.240 178.440 177.300 -0.166 0.000 1.151 85 P CA 1.154 64.168 63.100 -0.142 0.000 0.787 85 P CB 0.055 31.680 31.700 -0.124 0.000 0.788 86 R N -1.352 119.012 120.500 -0.226 0.000 2.240 86 R HA 0.129 4.479 4.340 0.016 0.000 0.203 86 R C 0.267 176.406 176.300 -0.268 0.000 1.011 86 R CA 0.628 56.593 56.100 -0.225 0.000 1.007 86 R CB -0.081 30.089 30.300 -0.217 0.000 0.911 86 R HN 0.199 nan 8.270 nan 0.000 0.468 87 N N 0.906 119.389 118.700 -0.362 0.000 2.791 87 N HA 0.131 4.880 4.740 0.016 0.000 0.265 87 N C -2.319 173.062 175.510 -0.215 0.000 1.580 87 N CA -0.987 51.863 53.050 -0.334 0.000 0.809 87 N CB 1.681 39.839 38.487 -0.548 0.000 1.178 87 N HN -0.009 nan 8.380 nan 0.000 0.499 88 P HA -0.107 nan 4.420 nan 0.000 0.223 88 P C 1.462 178.715 177.300 -0.079 0.000 1.151 88 P CA 0.982 64.025 63.100 -0.096 0.000 0.787 88 P CB 0.245 31.886 31.700 -0.098 0.000 0.788 89 S N -1.981 113.616 115.700 -0.172 0.000 2.469 89 S HA -0.141 4.338 4.470 0.016 0.000 0.238 89 S C 1.577 176.061 174.600 -0.193 0.000 0.998 89 S CA 0.384 58.451 58.200 -0.221 0.000 0.957 89 S CB -1.452 61.549 63.200 -0.331 0.000 0.764 89 S HN 0.244 nan 8.310 nan 0.000 0.514 90 W N 1.695 122.984 121.300 -0.018 0.000 3.139 90 W HA 0.407 5.081 4.660 0.023 0.000 0.260 90 W C 2.205 178.834 176.519 0.184 0.000 1.312 90 W CA -0.626 56.777 57.345 0.098 0.000 1.606 90 W CB 0.088 29.535 29.460 -0.021 0.000 1.118 90 W HN 0.223 nan 8.180 nan 0.000 0.675 91 K N 0.362 120.928 120.400 0.277 0.000 2.152 91 K HA -0.166 4.164 4.320 0.016 0.000 0.206 91 K C -0.899 175.857 176.600 0.260 0.000 1.048 91 K CA 1.226 57.688 56.287 0.290 0.000 0.933 91 K CB -1.239 31.374 32.500 0.187 0.000 0.721 91 K HN 0.082 nan 8.250 nan 0.000 0.447 92 P HA -0.095 nan 4.420 nan 0.000 0.234 92 P C 0.492 177.892 177.300 0.166 0.000 1.167 92 P CA 0.735 63.922 63.100 0.146 0.000 0.763 92 P CB 0.207 31.958 31.700 0.086 0.000 0.835 93 L N -1.483 119.893 121.223 0.254 0.000 2.554 93 L HA 0.062 4.412 4.340 0.016 0.000 0.226 93 L C 0.951 177.904 176.870 0.139 0.000 1.137 93 L CA 0.318 55.279 54.840 0.202 0.000 0.863 93 L CB -0.782 41.457 42.059 0.300 0.000 0.985 93 L HN 0.009 nan 8.230 nan 0.000 0.451 94 I N 0.114 120.792 120.570 0.181 0.000 2.692 94 I HA -0.060 4.120 4.170 0.016 0.000 0.284 94 I C 1.109 177.273 176.117 0.078 0.000 1.159 94 I CA -0.081 61.287 61.300 0.113 0.000 1.423 94 I CB -0.182 37.910 38.000 0.153 0.000 1.380 94 I HN 0.141 nan 8.210 nan 0.000 0.580 95 H N 5.117 124.160 119.070 -0.045 0.000 2.815 95 H HA -0.008 4.570 4.556 0.038 0.000 0.350 95 H C 1.087 176.397 175.328 -0.029 0.000 1.080 95 H CA 0.601 56.629 56.048 -0.033 0.000 1.433 95 H CB 1.111 30.837 29.762 -0.060 0.000 1.432 95 H HN 0.677 nan 8.280 nan 0.000 0.592 96 S N 3.017 118.532 115.700 -0.309 0.000 2.547 96 S HA -0.066 4.414 4.470 0.016 0.000 0.235 96 S C 0.993 175.666 174.600 0.122 0.000 0.980 96 S CA 0.622 58.792 58.200 -0.050 0.000 0.941 96 S CB 0.130 63.297 63.200 -0.054 0.000 0.763 96 S HN 0.646 nan 8.310 nan 0.000 0.532 97 E N 0.669 121.083 120.200 0.356 0.000 2.474 97 E HA 0.203 4.563 4.350 0.016 0.000 0.195 97 E C 1.739 178.392 176.600 0.089 0.000 1.039 97 E CA 0.075 56.608 56.400 0.220 0.000 0.881 97 E CB 0.284 30.145 29.700 0.268 0.000 0.970 97 E HN 0.436 nan 8.360 nan 0.000 0.486 98 V N 0.720 120.640 119.914 0.011 0.000 2.307 98 V HA -0.084 4.046 4.120 0.016 0.000 0.245 98 V C 1.170 177.212 176.094 -0.086 0.000 1.045 98 V CA 1.900 64.092 62.300 -0.181 0.000 1.024 98 V CB -0.298 31.206 31.823 -0.532 0.000 0.651 98 V HN 0.269 nan 8.190 nan 0.000 0.449 99 F N 0.000 119.996 119.950 0.077 0.000 2.286 99 F HA 0.000 4.555 4.527 0.047 0.000 0.279 99 F CA 0.000 58.035 58.000 0.059 0.000 1.383 99 F CB 0.000 39.031 39.000 0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574