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 1lqm_1_F DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.454 175.510 -0.094 0.000 1.280 3 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 3 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 4 L N 1.657 122.790 121.223 -0.150 0.000 2.051 4 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 4 L C 2.446 179.254 176.870 -0.105 0.000 1.076 4 L CA 2.495 57.234 54.840 -0.169 0.000 0.758 4 L CB -1.221 40.640 42.059 -0.330 0.000 0.890 4 L HN 0.808 nan 8.230 nan 0.000 0.433 5 S N -1.752 113.895 115.700 -0.089 0.000 2.419 5 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 5 S C 1.589 176.165 174.600 -0.039 0.000 1.016 5 S CA 1.169 59.338 58.200 -0.053 0.000 0.974 5 S CB -0.428 62.746 63.200 -0.043 0.000 0.786 5 S HN 0.441 nan 8.310 nan 0.000 0.492 6 D N 1.738 122.112 120.400 -0.043 0.000 2.162 6 D HA 0.159 4.799 4.640 -0.000 0.000 0.203 6 D C 1.915 178.199 176.300 -0.026 0.000 0.967 6 D CA 0.719 54.701 54.000 -0.031 0.000 0.840 6 D CB -0.301 40.481 40.800 -0.030 0.000 0.972 6 D HN 0.436 nan 8.370 nan 0.000 0.482 7 I N 0.717 121.269 120.570 -0.031 0.000 2.286 7 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 7 I C 2.327 178.435 176.117 -0.015 0.000 1.115 7 I CA 0.702 61.990 61.300 -0.020 0.000 1.392 7 I CB -0.078 37.910 38.000 -0.020 0.000 1.065 7 I HN -0.059 nan 8.210 nan 0.000 0.418 8 I N 0.559 121.118 120.570 -0.019 0.000 2.163 8 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 8 I C 2.641 178.750 176.117 -0.014 0.000 1.081 8 I CA 1.347 62.640 61.300 -0.012 0.000 1.353 8 I CB -0.297 37.696 38.000 -0.011 0.000 1.054 8 I HN 0.259 nan 8.210 nan 0.000 0.407 9 E N 1.363 121.553 120.200 -0.017 0.000 2.013 9 E HA -0.317 4.033 4.350 -0.000 0.000 0.202 9 E C 1.717 178.308 176.600 -0.015 0.000 1.018 9 E CA 1.677 58.068 56.400 -0.016 0.000 0.834 9 E CB -0.004 29.686 29.700 -0.016 0.000 0.770 9 E HN 0.016 nan 8.360 nan 0.000 0.459 10 K N 0.468 120.860 120.400 -0.014 0.000 2.633 10 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 10 K C 0.825 177.418 176.600 -0.012 0.000 1.033 10 K CA 0.633 56.913 56.287 -0.012 0.000 0.980 10 K CB 0.130 32.624 32.500 -0.011 0.000 0.800 10 K HN 0.239 nan 8.250 nan 0.000 0.493 11 E N -1.833 118.360 120.200 -0.013 0.000 2.514 11 E HA 0.075 4.425 4.350 -0.000 0.000 0.215 11 E C 0.525 177.115 176.600 -0.016 0.000 0.946 11 E CA 0.738 57.129 56.400 -0.014 0.000 1.038 11 E CB 1.190 30.882 29.700 -0.012 0.000 1.069 11 E HN 0.380 nan 8.360 nan 0.000 0.503 12 T N -4.739 109.806 114.554 -0.016 0.000 3.328 12 T HA 0.248 4.598 4.350 -0.000 0.000 0.297 12 T C 1.361 176.050 174.700 -0.018 0.000 0.882 12 T CA 0.562 62.651 62.100 -0.018 0.000 0.906 12 T CB 0.603 69.459 68.868 -0.020 0.000 1.210 12 T HN 0.113 nan 8.240 nan 0.000 0.631 13 G N 2.310 111.100 108.800 -0.016 0.000 2.175 13 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 13 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 13 G C -0.107 174.783 174.900 -0.017 0.000 0.979 13 G CA 0.536 45.626 45.100 -0.016 0.000 0.663 13 G HN 0.738 nan 8.290 nan 0.000 0.533 14 K N 0.785 121.174 120.400 -0.019 0.000 2.211 14 K HA 0.360 4.680 4.320 -0.000 0.000 0.275 14 K C 0.156 176.746 176.600 -0.017 0.000 1.024 14 K CA -0.397 55.878 56.287 -0.021 0.000 0.887 14 K CB 1.002 33.487 32.500 -0.026 0.000 1.084 14 K HN 0.416 nan 8.250 nan 0.000 0.463 15 Q N 4.223 124.014 119.800 -0.015 0.000 2.509 15 Q HA 0.293 4.633 4.340 -0.000 0.000 0.230 15 Q C -0.311 175.684 176.000 -0.008 0.000 1.089 15 Q CA -0.138 55.658 55.803 -0.012 0.000 0.901 15 Q CB 0.433 29.166 28.738 -0.010 0.000 1.208 15 Q HN 0.400 nan 8.270 nan 0.000 0.529 16 L N 0.908 122.127 121.223 -0.007 0.000 2.299 16 L HA 0.685 5.025 4.340 -0.000 0.000 0.268 16 L C -0.244 176.630 176.870 0.006 0.000 1.012 16 L CA -1.374 53.468 54.840 0.003 0.000 0.816 16 L CB 1.799 43.861 42.059 0.005 0.000 1.355 16 L HN 0.192 nan 8.230 nan 0.000 0.457 17 V N 1.460 121.386 119.914 0.020 0.000 2.482 17 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 17 V C -0.112 176.002 176.094 0.033 0.000 1.026 17 V CA -0.482 61.829 62.300 0.019 0.000 0.856 17 V CB 1.794 33.629 31.823 0.020 0.000 1.001 17 V HN 0.424 nan 8.190 nan 0.000 0.424 18 I N 4.846 125.431 120.570 0.025 0.000 2.578 18 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 18 I C 1.372 177.519 176.117 0.051 0.000 1.126 18 I CA 0.599 61.928 61.300 0.048 0.000 1.380 18 I CB 0.576 38.602 38.000 0.044 0.000 1.408 18 I HN 0.741 nan 8.210 nan 0.000 0.532 19 Q N 5.407 125.243 119.800 0.060 0.000 2.302 19 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 19 Q C -0.101 175.926 176.000 0.044 0.000 0.936 19 Q CA 0.595 56.426 55.803 0.046 0.000 0.886 19 Q CB 0.365 29.129 28.738 0.043 0.000 0.986 19 Q HN 0.771 nan 8.270 nan 0.000 0.487 20 E N -0.999 119.236 120.200 0.058 0.000 2.430 20 E HA 0.551 4.901 4.350 -0.000 0.000 0.279 20 E C -1.361 175.274 176.600 0.057 0.000 1.003 20 E CA -0.977 55.451 56.400 0.047 0.000 0.801 20 E CB 1.712 31.430 29.700 0.029 0.000 1.313 20 E HN -0.228 nan 8.360 nan 0.000 0.459 21 S N 1.502 117.216 115.700 0.024 0.000 2.620 21 S HA 0.318 4.788 4.470 -0.000 0.000 0.244 21 S C -0.618 173.941 174.600 -0.070 0.000 1.192 21 S CA -0.722 57.443 58.200 -0.057 0.000 1.148 21 S CB 0.248 63.418 63.200 -0.049 0.000 1.106 21 S HN 0.396 nan 8.310 nan 0.000 0.474 22 I N 2.998 123.527 120.570 -0.067 0.000 2.395 22 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 22 I C 0.083 176.162 176.117 -0.064 0.000 1.023 22 I CA -0.951 60.321 61.300 -0.046 0.000 1.350 22 I CB 0.733 38.719 38.000 -0.023 0.000 1.409 22 I HN 0.489 nan 8.210 nan 0.000 0.507 23 L N 8.028 129.222 121.223 -0.049 0.000 2.319 23 L HA 0.415 4.755 4.340 -0.000 0.000 0.280 23 L C -0.370 176.472 176.870 -0.045 0.000 1.099 23 L CA 0.556 55.364 54.840 -0.053 0.000 0.828 23 L CB 0.294 42.328 42.059 -0.042 0.000 1.150 23 L HN 0.499 nan 8.230 nan 0.000 0.442 24 M N 5.609 125.176 119.600 -0.054 0.000 2.518 24 M HA 0.425 4.905 4.480 -0.000 0.000 0.300 24 M C -1.018 175.242 176.300 -0.068 0.000 1.175 24 M CA -0.737 54.534 55.300 -0.048 0.000 0.890 24 M CB 2.206 34.787 32.600 -0.033 0.000 1.710 24 M HN 0.413 nan 8.290 nan 0.000 0.453 25 L N 2.230 123.418 121.223 -0.058 0.000 2.395 25 L HA 0.247 4.587 4.340 -0.000 0.000 0.269 25 L C -1.619 175.201 176.870 -0.083 0.000 1.133 25 L CA -1.723 53.076 54.840 -0.069 0.000 0.812 25 L CB 0.240 42.269 42.059 -0.049 0.000 1.125 25 L HN 0.380 nan 8.230 nan 0.000 0.452 26 P HA -0.226 nan 4.420 nan 0.000 0.217 26 P C 1.066 178.328 177.300 -0.064 0.000 1.162 26 P CA 1.436 64.462 63.100 -0.124 0.000 0.901 26 P CB 0.279 31.909 31.700 -0.118 0.000 0.793 27 E N -0.263 119.913 120.200 -0.041 0.000 2.070 27 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 27 E C 1.980 178.577 176.600 -0.005 0.000 1.004 27 E CA 1.393 57.783 56.400 -0.016 0.000 0.805 27 E CB -0.807 28.885 29.700 -0.014 0.000 0.744 27 E HN 0.418 nan 8.360 nan 0.000 0.451 28 E N 0.186 120.378 120.200 -0.013 0.000 2.026 28 E HA -0.242 4.108 4.350 -0.000 0.000 0.206 28 E C 2.191 178.801 176.600 0.017 0.000 1.028 28 E CA 1.893 58.292 56.400 -0.001 0.000 0.845 28 E CB -0.287 29.407 29.700 -0.010 0.000 0.772 28 E HN 0.080 nan 8.360 nan 0.000 0.462 29 V N 1.489 121.410 119.914 0.012 0.000 2.250 29 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 29 V C 2.418 178.573 176.094 0.101 0.000 1.060 29 V CA 2.300 64.637 62.300 0.063 0.000 1.030 29 V CB -0.752 31.087 31.823 0.026 0.000 0.643 29 V HN 0.353 nan 8.190 nan 0.000 0.445 30 E N -0.054 120.192 120.200 0.076 0.000 2.147 30 E HA -0.346 4.004 4.350 -0.000 0.000 0.199 30 E C 2.242 178.886 176.600 0.072 0.000 1.005 30 E CA 2.113 58.567 56.400 0.091 0.000 0.810 30 E CB -0.073 29.660 29.700 0.054 0.000 0.736 30 E HN 0.793 nan 8.360 nan 0.000 0.460 31 E N -0.298 119.933 120.200 0.050 0.000 2.007 31 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 31 E C 2.134 178.761 176.600 0.045 0.000 0.999 31 E CA 1.894 58.318 56.400 0.040 0.000 0.811 31 E CB 0.071 29.788 29.700 0.028 0.000 0.762 31 E HN 0.140 nan 8.360 nan 0.000 0.450 32 V N 1.412 121.357 119.914 0.051 0.000 2.239 32 V HA -0.219 3.901 4.120 -0.000 0.000 0.242 32 V C 2.486 178.616 176.094 0.060 0.000 1.038 32 V CA 1.310 63.641 62.300 0.050 0.000 1.002 32 V CB -0.471 31.382 31.823 0.051 0.000 0.641 32 V HN 0.399 nan 8.190 nan 0.000 0.449 33 I N 0.796 121.420 120.570 0.091 0.000 2.530 33 I HA -0.155 4.015 4.170 -0.000 0.000 0.257 33 I C 2.167 178.329 176.117 0.075 0.000 1.179 33 I CA 1.778 63.136 61.300 0.096 0.000 1.440 33 I CB -1.765 36.350 38.000 0.191 0.000 1.087 33 I HN 0.668 nan 8.210 nan 0.000 0.440 34 G N 0.924 109.774 108.800 0.084 0.000 2.234 34 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 34 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 34 G C 0.378 175.330 174.900 0.087 0.000 0.987 34 G CA 0.472 45.611 45.100 0.065 0.000 0.625 34 G HN 0.474 nan 8.290 nan 0.000 0.532 35 N N -0.161 118.627 118.700 0.146 0.000 2.342 35 N HA 0.536 5.276 4.740 -0.000 0.000 0.293 35 N C -0.526 175.168 175.510 0.307 0.000 1.026 35 N CA -0.674 52.498 53.050 0.204 0.000 0.857 35 N CB 1.128 39.724 38.487 0.183 0.000 1.256 35 N HN 0.250 nan 8.380 nan 0.000 0.484 36 K N 3.731 124.255 120.400 0.208 0.000 2.248 36 K HA 0.376 4.696 4.320 -0.000 0.000 0.281 36 K C -2.309 174.338 176.600 0.077 0.000 1.054 36 K CA -1.693 54.661 56.287 0.112 0.000 0.903 36 K CB 0.723 33.254 32.500 0.052 0.000 1.077 36 K HN 0.384 nan 8.250 nan 0.000 0.474 37 P HA 0.122 nan 4.420 nan 0.000 0.276 37 P C -0.493 176.636 177.300 -0.286 0.000 1.244 37 P CA -0.204 62.575 63.100 -0.535 0.000 0.801 37 P CB 1.021 31.964 31.700 -1.262 0.000 1.006 38 E N -0.129 119.924 120.200 -0.246 0.000 2.208 38 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 38 E C 0.793 177.303 176.600 -0.151 0.000 0.988 38 E CA 0.808 57.126 56.400 -0.136 0.000 0.828 38 E CB 0.042 29.694 29.700 -0.080 0.000 0.763 38 E HN 0.578 nan 8.360 nan 0.000 0.478 39 S N -0.163 115.407 115.700 -0.217 0.000 2.732 39 S HA 0.293 4.763 4.470 -0.000 0.000 0.293 39 S C -1.022 173.452 174.600 -0.210 0.000 1.159 39 S CA -1.239 56.855 58.200 -0.175 0.000 0.847 39 S CB 1.504 64.619 63.200 -0.141 0.000 1.169 39 S HN -0.209 nan 8.310 nan 0.000 0.501 40 D N 1.156 121.464 120.400 -0.154 0.000 2.443 40 D HA 0.439 5.079 4.640 -0.000 0.000 0.239 40 D C 0.199 176.402 176.300 -0.162 0.000 1.136 40 D CA 0.244 54.158 54.000 -0.144 0.000 0.879 40 D CB 0.230 40.971 40.800 -0.100 0.000 1.195 40 D HN 0.675 nan 8.370 nan 0.000 0.443 41 I N -2.001 118.470 120.570 -0.164 0.000 2.910 41 I HA 0.496 4.666 4.170 -0.000 0.000 0.310 41 I C -0.947 175.119 176.117 -0.086 0.000 1.043 41 I CA -1.057 60.162 61.300 -0.135 0.000 1.053 41 I CB 1.447 39.335 38.000 -0.188 0.000 1.242 41 I HN 0.091 nan 8.210 nan 0.000 0.452 42 L N 4.397 125.577 121.223 -0.071 0.000 2.298 42 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 42 L C -0.590 176.132 176.870 -0.247 0.000 1.013 42 L CA -1.067 53.659 54.840 -0.190 0.000 0.824 42 L CB 1.795 43.693 42.059 -0.268 0.000 1.221 42 L HN 0.479 nan 8.230 nan 0.000 0.418 43 V N 2.810 122.621 119.914 -0.173 0.000 2.153 43 V HA 0.065 4.184 4.120 -0.000 0.000 0.250 43 V C 0.481 176.529 176.094 -0.076 0.000 1.334 43 V CA -0.607 61.653 62.300 -0.067 0.000 1.249 43 V CB -1.194 30.627 31.823 -0.003 0.000 1.371 43 V HN 0.554 nan 8.190 nan 0.000 0.498 44 H N 2.508 121.616 119.070 0.064 0.000 3.145 44 H HA 0.145 4.701 4.556 -0.000 0.000 0.263 44 H C 0.464 175.819 175.328 0.046 0.000 1.057 44 H CA 0.050 56.126 56.048 0.047 0.000 1.477 44 H CB 0.215 29.998 29.762 0.036 0.000 1.529 44 H HN 0.450 nan 8.280 nan 0.000 0.508 45 T N 2.301 116.933 114.554 0.130 0.000 2.829 45 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 45 T C 0.320 175.082 174.700 0.103 0.000 0.990 45 T CA -0.784 61.378 62.100 0.105 0.000 1.028 45 T CB 1.769 70.686 68.868 0.081 0.000 0.951 45 T HN 0.687 nan 8.240 nan 0.000 0.460 46 A N 2.431 125.313 122.820 0.102 0.000 2.475 46 A HA 0.704 5.024 4.320 -0.000 0.000 0.301 46 A C -1.788 175.882 177.584 0.143 0.000 1.059 46 A CA -0.814 51.287 52.037 0.106 0.000 0.710 46 A CB 1.290 20.331 19.000 0.069 0.000 1.288 46 A HN 0.819 nan 8.150 nan 0.000 0.408 47 Y N 1.071 121.380 120.300 0.016 0.000 2.360 47 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 47 Y C -0.521 175.384 175.900 0.009 0.000 1.039 47 Y CA -0.436 57.671 58.100 0.012 0.000 1.109 47 Y CB 1.598 40.065 38.460 0.011 0.000 1.201 47 Y HN 0.633 nan 8.280 nan 0.000 0.458 48 D N 4.779 124.869 120.400 -0.517 0.000 2.493 48 D HA 0.088 4.728 4.640 -0.000 0.000 0.235 48 D C 0.785 176.732 176.300 -0.587 0.000 1.117 48 D CA -0.234 53.542 54.000 -0.373 0.000 0.930 48 D CB 0.432 41.090 40.800 -0.236 0.000 1.010 48 D HN 0.832 nan 8.370 nan 0.000 0.514 49 E N 0.591 120.567 120.200 -0.372 0.000 2.130 49 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 49 E C 1.248 177.797 176.600 -0.086 0.000 0.998 49 E CA 1.138 57.477 56.400 -0.101 0.000 0.806 49 E CB -0.050 29.771 29.700 0.202 0.000 0.738 49 E HN 0.191 nan 8.360 nan 0.000 0.459 50 S N 0.740 116.391 115.700 -0.082 0.000 2.359 50 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 50 S C 2.137 176.696 174.600 -0.069 0.000 1.038 50 S CA 2.063 60.231 58.200 -0.054 0.000 1.051 50 S CB -0.674 62.498 63.200 -0.046 0.000 0.944 50 S HN 0.684 nan 8.310 nan 0.000 0.433 51 T N -1.239 113.250 114.554 -0.109 0.000 3.163 51 T HA 0.236 4.586 4.350 -0.000 0.000 0.252 51 T C 0.022 174.648 174.700 -0.123 0.000 1.056 51 T CA 0.319 62.362 62.100 -0.095 0.000 0.947 51 T CB -0.314 68.503 68.868 -0.086 0.000 1.016 51 T HN 0.203 nan 8.240 nan 0.000 0.554 52 D N 2.619 122.907 120.400 -0.187 0.000 2.904 52 D HA -0.164 4.476 4.640 -0.000 0.000 0.231 52 D C -0.300 175.877 176.300 -0.206 0.000 1.185 52 D CA 1.158 55.038 54.000 -0.200 0.000 0.783 52 D CB -1.129 39.656 40.800 -0.026 0.000 0.961 52 D HN 0.920 nan 8.370 nan 0.000 0.409 53 E N -0.074 119.898 120.200 -0.379 0.000 2.372 53 E HA 0.408 4.758 4.350 -0.000 0.000 0.279 53 E C -0.891 175.590 176.600 -0.198 0.000 0.946 53 E CA -1.172 55.111 56.400 -0.194 0.000 0.769 53 E CB 0.875 30.506 29.700 -0.115 0.000 1.230 53 E HN 0.019 nan 8.360 nan 0.000 0.442 54 N N 1.238 119.933 118.700 -0.010 0.000 2.414 54 N HA 0.225 4.965 4.740 -0.000 0.000 0.256 54 N C -0.846 174.682 175.510 0.031 0.000 1.029 54 N CA -0.253 52.840 53.050 0.071 0.000 0.948 54 N CB 1.820 40.383 38.487 0.127 0.000 1.102 54 N HN 0.256 nan 8.380 nan 0.000 0.496 55 V N 4.256 124.186 119.914 0.028 0.000 2.383 55 V HA 0.425 4.545 4.120 -0.000 0.000 0.275 55 V C 0.289 176.416 176.094 0.054 0.000 1.036 55 V CA -0.369 61.945 62.300 0.024 0.000 0.889 55 V CB 0.849 32.676 31.823 0.006 0.000 0.985 55 V HN 0.516 nan 8.190 nan 0.000 0.459 56 M N 6.316 125.951 119.600 0.058 0.000 2.259 56 M HA 0.549 5.029 4.480 -0.000 0.000 0.304 56 M C -1.228 175.130 176.300 0.097 0.000 1.019 56 M CA -0.665 54.685 55.300 0.085 0.000 0.922 56 M CB 2.303 34.952 32.600 0.082 0.000 1.600 56 M HN 0.477 nan 8.290 nan 0.000 0.433 57 L N 5.180 126.487 121.223 0.139 0.000 2.298 57 L HA 0.599 4.939 4.340 -0.000 0.000 0.284 57 L C -1.418 175.604 176.870 0.252 0.000 1.013 57 L CA -0.290 54.646 54.840 0.160 0.000 0.824 57 L CB 0.859 42.992 42.059 0.124 0.000 1.221 57 L HN 0.673 nan 8.230 nan 0.000 0.418 58 L N 5.090 126.457 121.223 0.240 0.000 2.292 58 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 58 L C 0.268 177.342 176.870 0.340 0.000 1.065 58 L CA -0.393 54.624 54.840 0.296 0.000 0.806 58 L CB 1.280 43.583 42.059 0.407 0.000 1.175 58 L HN 0.783 nan 8.230 nan 0.000 0.431 59 T N -1.442 113.293 114.554 0.301 0.000 2.864 59 T HA 0.479 4.829 4.350 -0.000 0.000 0.299 59 T C -0.140 174.660 174.700 0.167 0.000 1.166 59 T CA -0.827 61.448 62.100 0.291 0.000 1.007 59 T CB 1.768 70.873 68.868 0.395 0.000 1.219 59 T HN 0.578 nan 8.240 nan 0.000 0.506 60 S N 0.855 116.619 115.700 0.108 0.000 2.614 60 S HA 0.381 4.851 4.470 -0.000 0.000 0.265 60 S C 0.093 174.681 174.600 -0.020 0.000 1.303 60 S CA -0.632 57.559 58.200 -0.014 0.000 1.000 60 S CB 0.166 63.341 63.200 -0.042 0.000 0.935 60 S HN 0.856 nan 8.310 nan 0.000 0.551 61 D N 0.628 120.974 120.400 -0.090 0.000 2.341 61 D HA 0.346 4.986 4.640 -0.000 0.000 0.235 61 D C 0.442 176.541 176.300 -0.335 0.000 1.265 61 D CA 0.668 54.587 54.000 -0.135 0.000 0.888 61 D CB 0.245 40.970 40.800 -0.124 0.000 1.192 61 D HN 0.874 nan 8.370 nan 0.000 0.462 62 A N 1.541 124.081 122.820 -0.467 0.000 2.386 62 A HA 0.367 4.687 4.320 -0.000 0.000 0.248 62 A C -1.597 175.712 177.584 -0.459 0.000 1.082 62 A CA -0.754 50.729 52.037 -0.923 0.000 0.789 62 A CB 0.176 18.881 19.000 -0.490 0.000 1.025 62 A HN 0.582 nan 8.150 nan 0.000 0.490 63 P HA 0.097 nan 4.420 nan 0.000 0.262 63 P C 0.809 177.821 177.300 -0.480 0.000 1.304 63 P CA 0.021 62.804 63.100 -0.527 0.000 0.859 63 P CB 0.512 32.130 31.700 -0.136 0.000 1.310 64 E N 0.416 120.379 120.200 -0.395 0.000 2.012 64 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 64 E C 0.188 176.787 176.600 -0.002 0.000 1.007 64 E CA 1.296 57.603 56.400 -0.154 0.000 0.816 64 E CB -0.457 29.177 29.700 -0.111 0.000 0.762 64 E HN 0.203 nan 8.360 nan 0.000 0.451 65 Y N -0.352 119.983 120.300 0.058 0.000 4.079 65 Y HA -0.247 4.303 4.550 -0.000 0.000 0.223 65 Y C 0.524 176.472 175.900 0.079 0.000 1.155 65 Y CA 0.875 59.026 58.100 0.086 0.000 1.805 65 Y CB -2.145 36.353 38.460 0.064 0.000 1.571 65 Y HN -0.008 nan 8.280 nan 0.000 0.654 66 K N 2.104 122.616 120.400 0.186 0.000 2.339 66 K HA 0.231 4.551 4.320 -0.000 0.000 0.286 66 K C -2.415 174.297 176.600 0.188 0.000 1.050 66 K CA -1.542 54.836 56.287 0.153 0.000 0.956 66 K CB 0.710 33.278 32.500 0.112 0.000 0.990 66 K HN -0.121 nan 8.250 nan 0.000 0.475 67 P HA -0.090 nan 4.420 nan 0.000 0.265 67 P C -0.873 176.579 177.300 0.253 0.000 1.187 67 P CA 0.123 63.332 63.100 0.182 0.000 0.766 67 P CB 0.319 32.082 31.700 0.105 0.000 0.820 68 W N 3.926 125.259 121.300 0.054 0.000 3.336 68 W HA 0.554 5.214 4.660 -0.000 0.000 0.221 68 W C -0.745 175.794 176.519 0.033 0.000 1.086 68 W CA 0.833 58.201 57.345 0.040 0.000 1.457 68 W CB 0.651 30.135 29.460 0.040 0.000 0.756 68 W HN 0.468 nan 8.180 nan 0.000 0.783 69 A N 1.152 123.984 122.820 0.021 0.000 2.597 69 A HA 0.580 4.900 4.320 -0.000 0.000 0.292 69 A C -2.567 175.017 177.584 0.001 0.000 1.057 69 A CA -0.505 51.443 52.037 -0.149 0.000 0.674 69 A CB 0.953 19.748 19.000 -0.342 0.000 1.278 69 A HN 0.342 nan 8.150 nan 0.000 0.416 70 L N 1.536 122.737 121.223 -0.035 0.000 2.372 70 L HA 0.758 5.098 4.340 -0.000 0.000 0.274 70 L C -1.400 175.466 176.870 -0.006 0.000 0.988 70 L CA -0.424 54.418 54.840 0.003 0.000 0.833 70 L CB 1.575 43.631 42.059 -0.005 0.000 1.236 70 L HN 0.570 nan 8.230 nan 0.000 0.410 71 V N 6.235 126.160 119.914 0.019 0.000 2.513 71 V HA 0.550 4.670 4.120 -0.000 0.000 0.299 71 V C -0.034 176.069 176.094 0.016 0.000 1.035 71 V CA -0.436 61.872 62.300 0.013 0.000 0.889 71 V CB 1.845 33.686 31.823 0.029 0.000 0.988 71 V HN 0.621 nan 8.190 nan 0.000 0.440 72 I N 4.004 124.576 120.570 0.004 0.000 2.495 72 I HA 0.376 4.546 4.170 -0.000 0.000 0.277 72 I C -0.139 175.978 176.117 0.000 0.000 1.045 72 I CA -0.147 61.153 61.300 -0.001 0.000 1.135 72 I CB 1.414 39.406 38.000 -0.014 0.000 1.241 72 I HN 0.668 nan 8.210 nan 0.000 0.469 73 Q N 5.439 125.245 119.800 0.010 0.000 2.243 73 Q HA 0.212 4.552 4.340 -0.000 0.000 0.252 73 Q C -0.780 175.225 176.000 0.009 0.000 0.909 73 Q CA -0.687 55.125 55.803 0.015 0.000 0.922 73 Q CB 1.568 30.325 28.738 0.031 0.000 1.215 73 Q HN 0.662 nan 8.270 nan 0.000 0.427 74 D N 1.247 121.652 120.400 0.007 0.000 2.539 74 D HA 0.089 4.729 4.640 -0.000 0.000 0.276 74 D C 0.628 176.941 176.300 0.022 0.000 1.206 74 D CA -0.210 53.792 54.000 0.003 0.000 1.081 74 D CB 0.325 41.123 40.800 -0.003 0.000 1.142 74 D HN 0.522 nan 8.370 nan 0.000 0.595 75 S N -0.593 115.121 115.700 0.023 0.000 2.400 75 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 75 S C 1.408 176.026 174.600 0.031 0.000 1.025 75 S CA 1.176 59.399 58.200 0.038 0.000 0.993 75 S CB -0.944 62.277 63.200 0.035 0.000 0.808 75 S HN 0.577 nan 8.310 nan 0.000 0.478 76 N N 1.319 120.032 118.700 0.021 0.000 2.244 76 N HA 0.154 4.894 4.740 -0.000 0.000 0.183 76 N C 1.115 176.637 175.510 0.019 0.000 1.016 76 N CA 0.543 53.603 53.050 0.017 0.000 0.866 76 N CB -0.157 38.337 38.487 0.012 0.000 0.980 76 N HN 0.622 nan 8.380 nan 0.000 0.430 77 G N 0.829 109.642 108.800 0.022 0.000 2.145 77 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.176 77 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.176 77 G C -0.623 174.288 174.900 0.019 0.000 1.013 77 G CA -0.467 44.647 45.100 0.024 0.000 0.689 77 G HN 0.304 nan 8.290 nan 0.000 0.506 78 E N 0.824 121.033 120.200 0.015 0.000 2.183 78 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 78 E C -0.213 176.393 176.600 0.010 0.000 0.919 78 E CA -0.915 55.492 56.400 0.011 0.000 0.781 78 E CB 1.219 30.923 29.700 0.007 0.000 1.140 78 E HN 0.501 nan 8.360 nan 0.000 0.402 79 N N 2.158 120.863 118.700 0.009 0.000 2.269 79 N HA 0.309 5.049 4.740 -0.000 0.000 0.304 79 N C -0.955 174.554 175.510 -0.001 0.000 1.072 79 N CA -0.919 52.135 53.050 0.007 0.000 0.802 79 N CB 2.025 40.521 38.487 0.014 0.000 1.348 79 N HN 0.160 nan 8.380 nan 0.000 0.484 80 K N 1.958 122.355 120.400 -0.006 0.000 2.262 80 K HA 0.400 4.720 4.320 -0.000 0.000 0.282 80 K C -0.231 176.357 176.600 -0.019 0.000 1.066 80 K CA -0.328 55.950 56.287 -0.014 0.000 0.901 80 K CB 1.093 33.584 32.500 -0.017 0.000 1.089 80 K HN 0.475 nan 8.250 nan 0.000 0.476 81 I N 2.812 123.365 120.570 -0.028 0.000 2.428 81 I HA 0.260 4.430 4.170 -0.000 0.000 0.296 81 I C 0.045 176.121 176.117 -0.067 0.000 0.985 81 I CA -0.514 60.758 61.300 -0.046 0.000 1.260 81 I CB 1.216 39.185 38.000 -0.052 0.000 1.389 81 I HN 0.415 nan 8.210 nan 0.000 0.484 82 K N 6.898 127.245 120.400 -0.089 0.000 2.652 82 K HA 0.359 4.679 4.320 -0.000 0.000 0.249 82 K C -1.324 175.186 176.600 -0.150 0.000 0.986 82 K CA -0.727 55.501 56.287 -0.098 0.000 0.867 82 K CB 1.105 33.566 32.500 -0.066 0.000 1.201 82 K HN 0.446 nan 8.250 nan 0.000 0.450 83 M N 5.545 125.030 119.600 -0.192 0.000 2.227 83 M HA 0.193 4.673 4.480 -0.000 0.000 0.349 83 M C -0.008 176.182 176.300 -0.184 0.000 1.443 83 M CA 0.075 55.209 55.300 -0.277 0.000 1.110 83 M CB -0.350 32.073 32.600 -0.294 0.000 1.773 83 M HN 0.548 nan 8.290 nan 0.000 0.463 84 L N 0.000 121.118 121.223 -0.176 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.789 54.840 -0.084 0.000 0.813 84 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502