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 1n0e_1_E DATA FIRST_RESID 22 DATA SEQUENCE FQGHMLLGTF NITLDAKNRI SLPAKLRAFF EGSIVINRGF ENCLEVRKPQ DATA SEQUENCE DFQKYFEQFN SFPSTQKDTR TLKRLIFANA NFVDVDTAGR VLIPNNLIND DATA SEQUENCE AKLDKEIVLI GQFDHLEIWD KKLYEDYLAN SESLETVAER M 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 22 F HA 0.000 nan 4.527 nan 0.000 0.279 22 F C 0.000 175.840 175.800 0.067 0.000 0.967 22 F CA 0.000 58.093 58.000 0.155 0.000 1.383 22 F CB 0.000 39.059 39.000 0.098 0.000 1.145 23 Q N 0.830 120.785 119.800 0.258 0.000 2.443 23 Q HA -0.090 4.250 4.340 0.000 0.000 0.213 23 Q C 1.376 177.402 176.000 0.044 0.000 0.982 23 Q CA 1.353 57.218 55.803 0.104 0.000 0.894 23 Q CB -0.197 28.584 28.738 0.072 0.000 0.947 23 Q HN 0.441 nan 8.270 nan 0.000 0.480 24 G N -1.649 107.150 108.800 -0.001 0.000 3.774 24 G HA2 0.036 3.996 3.960 0.000 0.000 0.287 24 G HA3 0.036 3.996 3.960 0.000 0.000 0.287 24 G C 0.178 174.896 174.900 -0.303 0.000 1.030 24 G CA -0.254 44.760 45.100 -0.145 0.000 0.824 24 G HN 0.283 nan 8.290 nan 0.000 0.518 25 H N -0.364 118.819 119.070 0.188 0.000 3.367 25 H HA 0.309 4.865 4.556 0.000 0.000 0.257 25 H C 0.048 175.492 175.328 0.192 0.000 1.201 25 H CA -0.050 56.138 56.048 0.232 0.000 1.102 25 H CB 0.747 30.572 29.762 0.105 0.000 1.656 25 H HN 0.261 nan 8.280 nan 0.000 0.662 26 M N 1.689 121.288 119.600 -0.001 0.000 2.142 26 M HA 0.295 4.776 4.480 0.000 0.000 0.299 26 M C -0.778 175.219 176.300 -0.506 0.000 0.960 26 M CA -0.419 54.556 55.300 -0.543 0.000 0.920 26 M CB 2.767 35.077 32.600 -0.484 0.000 1.541 26 M HN -0.083 nan 8.290 nan 0.000 0.429 27 L N 5.762 126.548 121.223 -0.728 0.000 2.295 27 L HA 0.491 4.831 4.340 0.000 0.000 0.288 27 L C -0.930 175.792 176.870 -0.247 0.000 1.079 27 L CA -0.073 54.426 54.840 -0.567 0.000 0.830 27 L CB 0.086 41.701 42.059 -0.740 0.000 1.200 27 L HN 0.608 nan 8.230 nan 0.000 0.438 28 L N 3.029 124.192 121.223 -0.099 0.000 2.371 28 L HA 0.919 5.259 4.340 0.000 0.000 0.262 28 L C 0.334 177.262 176.870 0.096 0.000 1.006 28 L CA -0.743 54.098 54.840 0.001 0.000 0.818 28 L CB 2.107 44.159 42.059 -0.011 0.000 1.354 28 L HN 0.692 nan 8.230 nan 0.000 0.415 29 G N 0.807 109.625 108.800 0.029 0.000 2.525 29 G HA2 -0.025 3.935 3.960 0.000 0.000 0.685 29 G HA3 -0.025 3.935 3.960 0.000 0.000 0.685 29 G C -0.954 173.860 174.900 -0.144 0.000 1.290 29 G CA -0.733 44.302 45.100 -0.108 0.000 0.915 29 G HN 0.556 nan 8.290 nan 0.000 0.548 30 T N 0.366 114.654 114.554 -0.443 0.000 2.861 30 T HA 0.716 5.066 4.350 0.000 0.000 0.287 30 T C -1.009 173.308 174.700 -0.639 0.000 1.003 30 T CA -0.147 61.768 62.100 -0.308 0.000 0.977 30 T CB 1.158 69.927 68.868 -0.164 0.000 0.996 30 T HN 0.594 nan 8.240 nan 0.000 0.448 31 F N 1.879 121.801 119.950 -0.048 0.000 2.556 31 F HA 0.456 4.983 4.527 0.000 0.000 0.314 31 F C 0.378 176.164 175.800 -0.023 0.000 1.106 31 F CA -1.099 56.886 58.000 -0.025 0.000 0.911 31 F CB 1.749 40.739 39.000 -0.017 0.000 1.190 31 F HN 0.320 nan 8.300 nan 0.000 0.448 32 N N 4.849 123.635 118.700 0.142 0.000 2.424 32 N HA 0.647 5.387 4.740 0.000 0.000 0.271 32 N C -0.943 174.627 175.510 0.101 0.000 0.985 32 N CA -0.200 52.906 53.050 0.094 0.000 0.921 32 N CB 2.049 40.570 38.487 0.057 0.000 1.149 32 N HN 0.697 nan 8.380 nan 0.000 0.492 33 I N -2.033 118.587 120.570 0.083 0.000 3.279 33 I HA 0.595 4.765 4.170 0.000 0.000 0.315 33 I C -0.553 175.591 176.117 0.046 0.000 1.187 33 I CA -0.737 60.600 61.300 0.061 0.000 0.953 33 I CB 2.272 40.303 38.000 0.051 0.000 1.279 33 I HN 0.033 nan 8.210 nan 0.000 0.465 34 T N 2.866 117.440 114.554 0.033 0.000 2.888 34 T HA 0.519 4.869 4.350 0.000 0.000 0.284 34 T C -0.619 174.092 174.700 0.018 0.000 1.017 34 T CA -0.397 61.719 62.100 0.027 0.000 1.022 34 T CB 1.749 70.631 68.868 0.023 0.000 1.013 34 T HN 0.493 nan 8.240 nan 0.000 0.465 35 L N 2.991 124.224 121.223 0.017 0.000 2.319 35 L HA 0.385 4.725 4.340 0.000 0.000 0.280 35 L C 0.241 177.113 176.870 0.004 0.000 1.099 35 L CA -0.317 54.528 54.840 0.007 0.000 0.828 35 L CB 0.328 42.392 42.059 0.008 0.000 1.150 35 L HN 0.620 nan 8.230 nan 0.000 0.442 36 D N 3.292 123.691 120.400 -0.002 0.000 2.364 36 D HA 0.138 4.778 4.640 0.000 0.000 0.236 36 D C 1.023 177.322 176.300 -0.002 0.000 1.221 36 D CA 0.979 54.977 54.000 -0.003 0.000 0.891 36 D CB 1.242 42.037 40.800 -0.008 0.000 1.190 36 D HN 0.749 nan 8.370 nan 0.000 0.449 37 A N 1.829 124.648 122.820 -0.002 0.000 2.066 37 A HA -0.069 4.251 4.320 0.000 0.000 0.218 37 A C 1.388 178.970 177.584 -0.004 0.000 1.157 37 A CA 1.031 53.067 52.037 -0.001 0.000 0.670 37 A CB -0.132 18.868 19.000 -0.000 0.000 0.804 37 A HN 0.566 nan 8.150 nan 0.000 0.453 38 K N -0.218 120.178 120.400 -0.006 0.000 2.493 38 K HA 0.211 4.531 4.320 0.000 0.000 0.207 38 K C -0.478 176.114 176.600 -0.013 0.000 1.033 38 K CA -0.085 56.197 56.287 -0.009 0.000 1.161 38 K CB -0.226 32.268 32.500 -0.010 0.000 0.873 38 K HN 0.556 nan 8.250 nan 0.000 0.491 39 N N 1.695 120.388 118.700 -0.012 0.000 2.756 39 N HA -0.196 4.544 4.740 0.000 0.000 0.248 39 N C -1.097 174.399 175.510 -0.022 0.000 1.062 39 N CA 0.278 53.318 53.050 -0.016 0.000 0.696 39 N CB -0.461 38.015 38.487 -0.018 0.000 0.946 39 N HN 0.235 nan 8.380 nan 0.000 0.548 40 R N 0.526 121.014 120.500 -0.020 0.000 2.892 40 R HA 0.798 5.138 4.340 0.000 0.000 0.265 40 R C -0.162 176.122 176.300 -0.026 0.000 1.025 40 R CA -0.790 55.294 56.100 -0.028 0.000 0.982 40 R CB 1.578 31.863 30.300 -0.026 0.000 1.185 40 R HN 0.253 nan 8.270 nan 0.000 0.484 41 I N -2.496 118.052 120.570 -0.036 0.000 2.582 41 I HA 0.546 4.716 4.170 0.000 0.000 0.292 41 I C -0.847 175.245 176.117 -0.041 0.000 1.066 41 I CA -0.806 60.474 61.300 -0.033 0.000 1.053 41 I CB 2.686 40.663 38.000 -0.039 0.000 1.241 41 I HN 0.334 nan 8.210 nan 0.000 0.421 42 S N 6.509 122.190 115.700 -0.031 0.000 2.452 42 S HA 0.482 4.952 4.470 0.000 0.000 0.284 42 S C 0.027 174.599 174.600 -0.047 0.000 1.171 42 S CA -0.639 57.542 58.200 -0.032 0.000 1.064 42 S CB 0.699 63.889 63.200 -0.016 0.000 0.967 42 S HN 0.437 nan 8.310 nan 0.000 0.484 43 L N 5.327 126.515 121.223 -0.058 0.000 2.513 43 L HA 0.081 4.421 4.340 0.000 0.000 0.272 43 L C -1.294 175.525 176.870 -0.085 0.000 1.187 43 L CA -1.398 53.397 54.840 -0.076 0.000 0.895 43 L CB 0.061 42.102 42.059 -0.029 0.000 1.147 43 L HN 0.427 nan 8.230 nan 0.000 0.483 44 P HA -0.370 nan 4.420 nan 0.000 0.224 44 P C 0.724 177.984 177.300 -0.067 0.000 1.153 44 P CA 2.647 65.656 63.100 -0.153 0.000 0.947 44 P CB 0.279 31.696 31.700 -0.473 0.000 0.790 45 A N -4.718 118.057 122.820 -0.075 0.000 3.569 45 A HA -0.127 4.193 4.320 0.000 0.000 0.193 45 A C 1.504 179.078 177.584 -0.017 0.000 1.298 45 A CA 0.546 52.572 52.037 -0.018 0.000 1.175 45 A CB -1.537 17.468 19.000 0.008 0.000 0.815 45 A HN 0.092 nan 8.150 nan 0.000 0.392 46 K N 0.110 120.501 120.400 -0.015 0.000 2.281 46 K HA -0.046 4.274 4.320 0.000 0.000 0.203 46 K C 1.518 178.095 176.600 -0.038 0.000 1.046 46 K CA 1.634 57.924 56.287 0.005 0.000 0.938 46 K CB -0.197 32.352 32.500 0.083 0.000 0.737 46 K HN 0.396 nan 8.250 nan 0.000 0.458 47 L N 0.613 121.775 121.223 -0.102 0.000 2.168 47 L HA -0.007 4.333 4.340 0.000 0.000 0.203 47 L C 2.078 179.015 176.870 0.112 0.000 1.078 47 L CA 1.276 56.080 54.840 -0.061 0.000 0.780 47 L CB -0.418 41.546 42.059 -0.158 0.000 0.939 47 L HN 0.005 nan 8.230 nan 0.000 0.451 48 R N -0.204 120.358 120.500 0.103 0.000 2.133 48 R HA -0.239 4.101 4.340 0.000 0.000 0.247 48 R C 2.235 178.607 176.300 0.120 0.000 1.151 48 R CA 1.415 57.609 56.100 0.157 0.000 0.971 48 R CB -0.880 29.462 30.300 0.070 0.000 0.866 48 R HN 0.386 nan 8.270 nan 0.000 0.447 49 A N 1.267 124.112 122.820 0.042 0.000 1.903 49 A HA -0.252 4.068 4.320 0.000 0.000 0.219 49 A C 2.017 179.557 177.584 -0.073 0.000 1.191 49 A CA 1.621 53.647 52.037 -0.020 0.000 0.638 49 A CB -0.789 18.187 19.000 -0.039 0.000 0.823 49 A HN 0.393 nan 8.150 nan 0.000 0.451 50 F N -0.577 119.215 119.950 -0.264 0.000 2.126 50 F HA -0.008 4.519 4.527 0.000 0.000 0.299 50 F C 0.382 175.915 175.800 -0.445 0.000 1.096 50 F CA 0.787 58.515 58.000 -0.452 0.000 1.255 50 F CB -0.183 38.399 39.000 -0.697 0.000 0.997 50 F HN 0.117 nan 8.300 nan 0.000 0.479 51 F N 0.564 120.572 119.950 0.097 0.000 2.377 51 F HA 0.335 4.862 4.527 0.000 0.000 0.328 51 F C 0.976 176.762 175.800 -0.022 0.000 1.094 51 F CA -0.827 57.196 58.000 0.037 0.000 1.093 51 F CB 0.619 39.684 39.000 0.108 0.000 1.214 51 F HN -0.203 nan 8.300 nan 0.000 0.518 52 E N 1.059 121.365 120.200 0.178 0.000 3.553 52 E HA 0.308 4.658 4.350 0.000 0.000 0.546 52 E C 1.513 178.170 176.600 0.096 0.000 0.242 52 E CA 0.669 57.120 56.400 0.086 0.000 3.197 52 E CB -0.270 29.464 29.700 0.056 0.000 2.344 52 E HN 0.676 nan 8.360 nan 0.000 0.359 53 G N -0.906 107.931 108.800 0.061 0.000 3.159 53 G HA2 0.183 4.143 3.960 0.000 0.000 0.232 53 G HA3 0.183 4.143 3.960 0.000 0.000 0.232 53 G C -0.157 174.763 174.900 0.033 0.000 1.116 53 G CA 0.202 45.325 45.100 0.038 0.000 0.767 53 G HN 0.173 nan 8.290 nan 0.000 0.547 54 S N -0.325 115.412 115.700 0.062 0.000 2.546 54 S HA 0.725 5.195 4.470 0.000 0.000 0.274 54 S C -1.222 173.445 174.600 0.112 0.000 1.121 54 S CA -0.669 57.573 58.200 0.070 0.000 0.887 54 S CB 1.284 64.520 63.200 0.061 0.000 1.094 54 S HN 0.601 nan 8.310 nan 0.000 0.474 55 I N 0.556 121.173 120.570 0.078 0.000 3.095 55 I HA 0.823 4.993 4.170 0.000 0.000 0.310 55 I C -1.288 174.821 176.117 -0.012 0.000 1.196 55 I CA -0.994 60.331 61.300 0.041 0.000 0.985 55 I CB 1.638 39.533 38.000 -0.175 0.000 1.250 55 I HN 0.323 nan 8.210 nan 0.000 0.446 56 V N 3.842 123.681 119.914 -0.125 0.000 2.513 56 V HA 0.455 4.575 4.120 0.000 0.000 0.299 56 V C 0.506 176.416 176.094 -0.306 0.000 1.035 56 V CA -0.155 61.874 62.300 -0.451 0.000 0.889 56 V CB 1.494 32.748 31.823 -0.948 0.000 0.988 56 V HN 0.930 nan 8.190 nan 0.000 0.440 57 I N 3.478 123.864 120.570 -0.305 0.000 3.196 57 I HA 0.248 4.418 4.170 0.000 0.000 0.248 57 I C 0.683 176.726 176.117 -0.123 0.000 1.105 57 I CA 0.765 61.959 61.300 -0.176 0.000 1.482 57 I CB 0.329 38.239 38.000 -0.149 0.000 1.400 57 I HN 1.124 nan 8.210 nan 0.000 0.464 58 N N 1.794 120.418 118.700 -0.127 0.000 4.151 58 N HA -0.293 4.447 4.740 0.000 0.000 0.324 58 N C -0.342 175.119 175.510 -0.082 0.000 2.004 58 N CA 0.883 53.902 53.050 -0.052 0.000 3.129 58 N CB -0.513 38.042 38.487 0.113 0.000 0.268 58 N HN 0.531 nan 8.380 nan 0.000 0.884 59 R N 1.581 122.011 120.500 -0.116 0.000 2.490 59 R HA 0.607 4.947 4.340 0.000 0.000 0.280 59 R C 0.777 176.929 176.300 -0.247 0.000 1.077 59 R CA -0.145 55.850 56.100 -0.175 0.000 1.065 59 R CB 0.710 30.905 30.300 -0.175 0.000 1.003 59 R HN 0.724 nan 8.270 nan 0.000 0.470 60 G N 1.942 110.571 108.800 -0.285 0.000 2.671 60 G HA2 0.461 4.421 3.960 0.000 0.000 0.275 60 G HA3 0.461 4.421 3.960 0.000 0.000 0.275 60 G C -1.094 173.549 174.900 -0.430 0.000 1.368 60 G CA -1.110 43.778 45.100 -0.355 0.000 1.044 60 G HN 0.440 nan 8.290 nan 0.000 0.543 61 F N -0.694 119.209 119.950 -0.078 0.000 2.375 61 F HA 0.440 4.967 4.527 0.000 0.000 0.333 61 F C 0.853 176.577 175.800 -0.127 0.000 1.104 61 F CA -0.040 57.928 58.000 -0.053 0.000 1.149 61 F CB 1.393 40.413 39.000 0.032 0.000 1.190 61 F HN 0.543 nan 8.300 nan 0.000 0.533 62 E N 1.064 121.343 120.200 0.131 0.000 2.694 62 E HA -0.276 4.074 4.350 0.000 0.000 0.272 62 E C -0.812 175.680 176.600 -0.180 0.000 1.040 62 E CA 0.642 57.080 56.400 0.062 0.000 0.809 62 E CB -1.808 27.994 29.700 0.171 0.000 1.389 62 E HN 0.651 nan 8.360 nan 0.000 0.413 63 N N -2.137 116.441 118.700 -0.204 0.000 2.681 63 N HA -0.240 4.500 4.740 0.000 0.000 0.259 63 N C 0.419 175.604 175.510 -0.542 0.000 1.066 63 N CA 1.204 54.094 53.050 -0.267 0.000 0.717 63 N CB -1.834 36.580 38.487 -0.122 0.000 0.885 63 N HN 0.639 nan 8.380 nan 0.000 0.547 64 C N -2.354 116.555 119.300 -0.651 0.000 3.931 64 C HA 0.528 4.988 4.460 0.000 0.000 0.378 64 C C 0.383 175.064 174.990 -0.514 0.000 1.554 64 C CA -0.368 58.095 59.018 -0.924 0.000 1.926 64 C CB -0.328 26.343 27.740 -1.782 0.000 2.837 64 C HN 0.471 nan 8.230 nan 0.000 0.701 65 L N 1.900 122.927 121.223 -0.326 0.000 2.149 65 L HA -0.102 4.238 4.340 0.000 0.000 0.464 65 L C -0.281 176.509 176.870 -0.133 0.000 1.003 65 L CA 1.189 55.908 54.840 -0.201 0.000 1.247 65 L CB -1.041 40.916 42.059 -0.169 0.000 1.117 65 L HN 0.644 nan 8.230 nan 0.000 0.567 66 E N 1.976 122.137 120.200 -0.066 0.000 2.222 66 E HA 0.856 5.206 4.350 0.000 0.000 0.267 66 E C -0.860 175.768 176.600 0.046 0.000 0.963 66 E CA -1.049 55.380 56.400 0.048 0.000 0.837 66 E CB 2.497 32.200 29.700 0.005 0.000 1.183 66 E HN 0.274 nan 8.360 nan 0.000 0.403 67 V N 1.985 121.976 119.914 0.127 0.000 2.686 67 V HA 0.499 4.619 4.120 0.000 0.000 0.306 67 V C -0.423 175.841 176.094 0.283 0.000 1.065 67 V CA -0.717 61.630 62.300 0.079 0.000 0.894 67 V CB 1.737 33.518 31.823 -0.069 0.000 1.004 67 V HN 0.617 nan 8.190 nan 0.000 0.424 68 R N 2.395 123.077 120.500 0.303 0.000 2.817 68 R HA 0.582 4.922 4.340 0.000 0.000 0.268 68 R C -1.185 175.422 176.300 0.512 0.000 1.027 68 R CA -1.161 55.244 56.100 0.507 0.000 0.928 68 R CB 2.613 33.173 30.300 0.433 0.000 1.228 68 R HN 0.532 nan 8.270 nan 0.000 0.469 69 K N 1.299 122.034 120.400 0.560 0.000 2.185 69 K HA 0.156 4.476 4.320 0.000 0.000 0.271 69 K C -1.850 174.954 176.600 0.340 0.000 1.013 69 K CA -1.638 54.897 56.287 0.413 0.000 0.943 69 K CB 0.848 33.493 32.500 0.241 0.000 0.998 69 K HN 0.178 nan 8.250 nan 0.000 0.468 70 P HA -0.235 nan 4.420 nan 0.000 0.216 70 P C 0.677 178.177 177.300 0.335 0.000 1.154 70 P CA 1.507 64.817 63.100 0.349 0.000 0.865 70 P CB 0.273 32.191 31.700 0.363 0.000 0.789 71 Q N -0.701 119.246 119.800 0.244 0.000 2.084 71 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 71 Q C 1.919 178.060 176.000 0.235 0.000 0.978 71 Q CA 1.529 57.452 55.803 0.200 0.000 0.844 71 Q CB -1.067 27.748 28.738 0.128 0.000 0.898 71 Q HN 0.324 nan 8.270 nan 0.000 0.426 72 D N -0.542 120.021 120.400 0.271 0.000 2.178 72 D HA -0.114 4.526 4.640 0.000 0.000 0.202 72 D C 1.491 177.998 176.300 0.344 0.000 0.974 72 D CA 0.645 54.823 54.000 0.296 0.000 0.841 72 D CB -0.117 40.888 40.800 0.342 0.000 0.953 72 D HN 0.165 nan 8.370 nan 0.000 0.478 73 F N 1.790 121.889 119.950 0.249 0.000 2.146 73 F HA -0.196 4.331 4.527 0.000 0.000 0.298 73 F C 2.510 178.505 175.800 0.324 0.000 1.096 73 F CA 1.240 59.416 58.000 0.293 0.000 1.275 73 F CB -0.184 38.932 39.000 0.194 0.000 1.008 73 F HN -0.171 nan 8.300 nan 0.000 0.480 74 Q N 1.013 121.009 119.800 0.326 0.000 2.077 74 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 74 Q C 2.023 178.146 176.000 0.205 0.000 0.989 74 Q CA 2.308 58.250 55.803 0.231 0.000 0.853 74 Q CB -0.339 28.523 28.738 0.206 0.000 0.907 74 Q HN 0.399 nan 8.270 nan 0.000 0.418 75 K N -1.099 119.412 120.400 0.186 0.000 2.097 75 K HA -0.159 4.161 4.320 0.000 0.000 0.205 75 K C 2.129 178.798 176.600 0.115 0.000 1.050 75 K CA 1.153 57.522 56.287 0.136 0.000 0.938 75 K CB -0.405 32.176 32.500 0.135 0.000 0.718 75 K HN 0.277 nan 8.250 nan 0.000 0.442 76 Y N 1.317 121.612 120.300 -0.008 0.000 2.128 76 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 76 Y C 2.030 177.872 175.900 -0.097 0.000 1.154 76 Y CA 1.358 59.402 58.100 -0.093 0.000 1.149 76 Y CB -0.655 37.745 38.460 -0.100 0.000 0.976 76 Y HN 0.049 nan 8.280 nan 0.000 0.505 77 F N 1.410 121.236 119.950 -0.207 0.000 2.069 77 F HA -0.191 4.336 4.527 0.000 0.000 0.298 77 F C 2.138 177.920 175.800 -0.030 0.000 1.113 77 F CA 2.347 60.308 58.000 -0.065 0.000 1.214 77 F CB -0.741 38.141 39.000 -0.195 0.000 0.978 77 F HN 0.157 nan 8.300 nan 0.000 0.474 78 E N -0.099 119.983 120.200 -0.197 0.000 2.233 78 E HA -0.315 4.035 4.350 0.000 0.000 0.199 78 E C 2.082 178.453 176.600 -0.381 0.000 1.004 78 E CA 1.587 57.801 56.400 -0.311 0.000 0.819 78 E CB -0.365 29.303 29.700 -0.053 0.000 0.738 78 E HN 0.681 nan 8.360 nan 0.000 0.478 79 Q N -0.403 119.156 119.800 -0.400 0.000 2.119 79 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 79 Q C 1.739 177.393 176.000 -0.577 0.000 0.972 79 Q CA 1.010 56.528 55.803 -0.476 0.000 0.847 79 Q CB -0.090 28.343 28.738 -0.507 0.000 0.903 79 Q HN 0.287 nan 8.270 nan 0.000 0.433 80 F N 0.935 120.655 119.950 -0.383 0.000 2.365 80 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 80 F C 1.477 177.147 175.800 -0.216 0.000 1.090 80 F CA 0.639 58.553 58.000 -0.144 0.000 1.408 80 F CB -0.178 38.774 39.000 -0.080 0.000 1.060 80 F HN 0.049 nan 8.300 nan 0.000 0.534 81 N N -0.652 117.881 118.700 -0.279 0.000 2.571 81 N HA -0.085 4.656 4.740 0.000 0.000 0.189 81 N C 1.639 177.046 175.510 -0.173 0.000 1.154 81 N CA 0.842 53.762 53.050 -0.216 0.000 0.907 81 N CB -0.311 38.003 38.487 -0.290 0.000 0.977 81 N HN 0.176 nan 8.380 nan 0.000 0.449 82 S N -1.200 114.315 115.700 -0.307 0.000 2.575 82 S HA 0.189 4.659 4.470 0.000 0.000 0.215 82 S C 0.075 174.493 174.600 -0.302 0.000 0.966 82 S CA -0.368 57.633 58.200 -0.332 0.000 0.911 82 S CB -0.190 62.735 63.200 -0.458 0.000 0.780 82 S HN -0.041 nan 8.310 nan 0.000 0.514 83 F N 2.579 122.519 119.950 -0.016 0.000 2.408 83 F HA 0.494 5.021 4.527 -0.000 0.000 0.344 83 F C -1.205 174.599 175.800 0.006 0.000 1.112 83 F CA -2.476 55.531 58.000 0.011 0.000 1.096 83 F CB 0.527 39.560 39.000 0.055 0.000 1.129 83 F HN -0.078 nan 8.300 nan 0.000 0.486 84 P HA -0.402 nan 4.420 nan 0.000 0.216 84 P C 1.305 178.659 177.300 0.089 0.000 1.062 84 P CA 3.450 66.616 63.100 0.111 0.000 0.995 84 P CB 0.158 31.914 31.700 0.093 0.000 0.762 85 S N -4.729 111.024 115.700 0.088 0.000 1.646 85 S HA -0.221 4.249 4.470 0.000 0.000 0.244 85 S C 1.505 176.133 174.600 0.046 0.000 0.878 85 S CA 1.931 60.172 58.200 0.069 0.000 1.313 85 S CB -2.763 60.482 63.200 0.074 0.000 1.591 85 S HN 0.458 nan 8.310 nan 0.000 0.522 86 T N 0.180 114.760 114.554 0.043 0.000 3.055 86 T HA 0.209 4.559 4.350 0.000 0.000 0.265 86 T C 0.683 175.397 174.700 0.024 0.000 1.111 86 T CA 0.660 62.779 62.100 0.031 0.000 1.118 86 T CB -0.183 68.702 68.868 0.028 0.000 0.909 86 T HN 0.474 nan 8.240 nan 0.000 0.501 87 Q N 1.408 121.224 119.800 0.027 0.000 2.288 87 Q HA 0.269 4.609 4.340 0.000 0.000 0.254 87 Q C 1.146 177.147 176.000 0.001 0.000 0.932 87 Q CA -0.129 55.682 55.803 0.014 0.000 0.902 87 Q CB 1.797 30.545 28.738 0.017 0.000 1.203 87 Q HN 0.380 nan 8.270 nan 0.000 0.415 88 K N 2.622 123.019 120.400 -0.006 0.000 2.063 88 K HA -0.203 4.117 4.320 0.000 0.000 0.208 88 K C 0.529 177.110 176.600 -0.031 0.000 1.048 88 K CA 1.585 57.864 56.287 -0.014 0.000 0.928 88 K CB 0.333 32.826 32.500 -0.012 0.000 0.713 88 K HN 0.506 nan 8.250 nan 0.000 0.442 89 D N 0.041 120.416 120.400 -0.041 0.000 2.123 89 D HA -0.129 4.511 4.640 0.000 0.000 0.196 89 D C 1.813 178.052 176.300 -0.102 0.000 0.992 89 D CA 1.446 55.405 54.000 -0.069 0.000 0.833 89 D CB -0.469 40.285 40.800 -0.077 0.000 0.954 89 D HN 0.278 nan 8.370 nan 0.000 0.455 90 T N 1.140 115.638 114.554 -0.093 0.000 2.684 90 T HA -0.153 4.197 4.350 0.000 0.000 0.267 90 T C 1.997 176.646 174.700 -0.086 0.000 1.036 90 T CA 1.045 63.084 62.100 -0.103 0.000 1.148 90 T CB -0.061 68.804 68.868 -0.005 0.000 0.863 90 T HN 0.193 nan 8.240 nan 0.000 0.436 91 R N 0.494 120.968 120.500 -0.045 0.000 2.096 91 R HA -0.053 4.287 4.340 0.000 0.000 0.235 91 R C 2.734 178.996 176.300 -0.063 0.000 1.127 91 R CA 1.569 57.650 56.100 -0.031 0.000 0.968 91 R CB -0.735 29.561 30.300 -0.008 0.000 0.861 91 R HN 0.348 nan 8.270 nan 0.000 0.440 92 T N 1.845 116.354 114.554 -0.074 0.000 2.777 92 T HA -0.114 4.236 4.350 0.000 0.000 0.266 92 T C 1.776 176.397 174.700 -0.132 0.000 1.040 92 T CA 0.914 62.964 62.100 -0.082 0.000 1.141 92 T CB -0.202 68.626 68.868 -0.066 0.000 0.868 92 T HN 0.065 nan 8.240 nan 0.000 0.444 93 L N 1.255 122.375 121.223 -0.171 0.000 1.970 93 L HA -0.067 4.273 4.340 0.000 0.000 0.212 93 L C 2.262 178.884 176.870 -0.412 0.000 1.071 93 L CA 1.891 56.578 54.840 -0.256 0.000 0.751 93 L CB -0.447 41.441 42.059 -0.285 0.000 0.889 93 L HN 0.074 nan 8.230 nan 0.000 0.432 94 K N -0.965 119.192 120.400 -0.405 0.000 2.103 94 K HA -0.173 4.147 4.320 0.000 0.000 0.207 94 K C 2.190 178.605 176.600 -0.308 0.000 1.048 94 K CA 1.679 57.689 56.287 -0.462 0.000 0.930 94 K CB -0.168 32.281 32.500 -0.085 0.000 0.716 94 K HN 0.305 nan 8.250 nan 0.000 0.444 95 R N 0.332 120.734 120.500 -0.163 0.000 2.093 95 R HA 0.036 4.376 4.340 0.000 0.000 0.224 95 R C 2.178 178.402 176.300 -0.126 0.000 1.101 95 R CA 0.783 56.832 56.100 -0.085 0.000 0.979 95 R CB -0.114 30.157 30.300 -0.047 0.000 0.877 95 R HN 0.127 nan 8.270 nan 0.000 0.441 96 L N 0.196 121.312 121.223 -0.179 0.000 2.217 96 L HA -0.103 4.237 4.340 0.000 0.000 0.211 96 L C 2.063 178.795 176.870 -0.230 0.000 1.107 96 L CA 1.025 55.761 54.840 -0.173 0.000 0.783 96 L CB -0.170 41.791 42.059 -0.163 0.000 0.919 96 L HN 0.192 nan 8.230 nan 0.000 0.442 97 I N -1.329 119.015 120.570 -0.376 0.000 2.272 97 I HA -0.184 3.986 4.170 0.000 0.000 0.235 97 I C 2.142 178.107 176.117 -0.253 0.000 1.071 97 I CA 0.971 62.007 61.300 -0.440 0.000 1.374 97 I CB -0.276 37.240 38.000 -0.807 0.000 1.121 97 I HN 0.022 nan 8.210 nan 0.000 0.420 98 F N 1.349 121.304 119.950 0.008 0.000 2.293 98 F HA -0.041 4.486 4.527 0.000 0.000 0.300 98 F C 2.537 178.336 175.800 -0.002 0.000 1.086 98 F CA 0.695 58.728 58.000 0.055 0.000 1.375 98 F CB -1.354 37.682 39.000 0.061 0.000 1.045 98 F HN 0.014 nan 8.300 nan 0.000 0.516 99 A N -0.257 122.625 122.820 0.103 0.000 2.067 99 A HA -0.099 4.221 4.320 0.000 0.000 0.219 99 A C 1.661 179.252 177.584 0.013 0.000 1.158 99 A CA 1.246 53.312 52.037 0.048 0.000 0.661 99 A CB -0.526 18.480 19.000 0.010 0.000 0.801 99 A HN 0.319 nan 8.150 nan 0.000 0.452 100 N N -0.094 118.602 118.700 -0.007 0.000 2.321 100 N HA 0.349 5.089 4.740 0.000 0.000 0.242 100 N C -0.209 175.277 175.510 -0.039 0.000 1.141 100 N CA 0.514 53.542 53.050 -0.036 0.000 0.864 100 N CB 0.695 39.142 38.487 -0.067 0.000 1.100 100 N HN 0.418 nan 8.380 nan 0.000 0.510 101 A N 0.648 123.461 122.820 -0.012 0.000 2.325 101 A HA 0.739 5.059 4.320 0.000 0.000 0.333 101 A C -0.313 177.157 177.584 -0.190 0.000 1.155 101 A CA -0.435 51.550 52.037 -0.087 0.000 0.814 101 A CB 0.916 19.931 19.000 0.025 0.000 1.206 101 A HN 0.242 nan 8.150 nan 0.000 0.482 102 N N -0.808 117.711 118.700 -0.302 0.000 2.591 102 N HA 0.557 5.297 4.740 0.000 0.000 0.263 102 N C -1.664 173.622 175.510 -0.374 0.000 1.308 102 N CA -0.450 52.437 53.050 -0.272 0.000 0.837 102 N CB 1.213 39.627 38.487 -0.122 0.000 1.548 102 N HN 0.460 nan 8.380 nan 0.000 0.493 103 F N 0.944 120.812 119.950 -0.136 0.000 2.394 103 F HA 0.547 5.074 4.527 0.000 0.000 0.340 103 F C -0.022 175.719 175.800 -0.100 0.000 1.105 103 F CA -0.434 57.490 58.000 -0.126 0.000 1.124 103 F CB 1.023 39.964 39.000 -0.097 0.000 1.145 103 F HN 0.009 nan 8.300 nan 0.000 0.505 104 V N 3.353 123.324 119.914 0.095 0.000 2.623 104 V HA 0.262 4.382 4.120 0.000 0.000 0.304 104 V C -0.740 175.363 176.094 0.014 0.000 1.054 104 V CA -1.162 61.149 62.300 0.020 0.000 0.882 104 V CB 1.943 33.739 31.823 -0.045 0.000 1.002 104 V HN 0.533 nan 8.190 nan 0.000 0.424 105 D N 2.732 123.134 120.400 0.003 0.000 2.304 105 D HA 0.305 4.945 4.640 0.000 0.000 0.250 105 D C -0.193 176.093 176.300 -0.024 0.000 1.107 105 D CA -0.034 53.963 54.000 -0.006 0.000 0.885 105 D CB 2.387 43.181 40.800 -0.011 0.000 1.192 105 D HN 0.261 nan 8.370 nan 0.000 0.436 106 V N 3.618 123.518 119.914 -0.024 0.000 2.408 106 V HA 0.012 4.132 4.120 0.000 0.000 0.267 106 V C 0.621 176.705 176.094 -0.017 0.000 1.047 106 V CA -0.699 61.581 62.300 -0.034 0.000 0.937 106 V CB 0.884 32.692 31.823 -0.025 0.000 0.999 106 V HN 0.534 nan 8.190 nan 0.000 0.472 107 D N 3.405 123.793 120.400 -0.021 0.000 2.372 107 D HA -0.003 4.637 4.640 0.000 0.000 0.243 107 D C 1.551 177.846 176.300 -0.009 0.000 1.297 107 D CA 0.327 54.319 54.000 -0.014 0.000 0.958 107 D CB 0.401 41.191 40.800 -0.016 0.000 1.114 107 D HN 0.556 nan 8.370 nan 0.000 0.496 108 T N -2.963 111.587 114.554 -0.007 0.000 2.778 108 T HA -0.179 4.171 4.350 0.000 0.000 0.269 108 T C 1.685 176.383 174.700 -0.003 0.000 1.050 108 T CA 1.391 63.489 62.100 -0.004 0.000 1.137 108 T CB -0.705 68.160 68.868 -0.004 0.000 0.860 108 T HN 0.575 nan 8.240 nan 0.000 0.468 109 A N 0.599 123.416 122.820 -0.005 0.000 2.278 109 A HA 0.614 4.934 4.320 0.000 0.000 0.212 109 A C 1.953 179.533 177.584 -0.006 0.000 1.213 109 A CA 0.474 52.508 52.037 -0.005 0.000 0.840 109 A CB -1.076 17.921 19.000 -0.006 0.000 0.866 109 A HN 1.385 nan 8.150 nan 0.000 0.489 110 G N -0.470 108.326 108.800 -0.006 0.000 2.148 110 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 110 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 110 G C 0.240 175.124 174.900 -0.026 0.000 0.981 110 G CA 0.397 45.492 45.100 -0.008 0.000 0.670 110 G HN 0.664 nan 8.290 nan 0.000 0.528 111 R N -0.859 119.625 120.500 -0.028 0.000 2.459 111 R HA 0.657 4.997 4.340 0.000 0.000 0.281 111 R C -0.163 176.106 176.300 -0.052 0.000 1.050 111 R CA -0.537 55.540 56.100 -0.038 0.000 1.055 111 R CB 1.838 32.121 30.300 -0.027 0.000 1.045 111 R HN 0.117 nan 8.270 nan 0.000 0.495 112 V N 3.551 123.426 119.914 -0.065 0.000 2.531 112 V HA 0.259 4.379 4.120 0.000 0.000 0.301 112 V C -0.529 175.527 176.094 -0.063 0.000 1.034 112 V CA -0.802 61.451 62.300 -0.079 0.000 0.865 112 V CB 1.807 33.556 31.823 -0.124 0.000 0.995 112 V HN 0.585 nan 8.190 nan 0.000 0.424 113 L N 6.081 127.273 121.223 -0.052 0.000 2.278 113 L HA 0.538 4.878 4.340 0.000 0.000 0.287 113 L C -0.462 176.378 176.870 -0.050 0.000 1.072 113 L CA -0.275 54.539 54.840 -0.043 0.000 0.819 113 L CB 0.672 42.712 42.059 -0.033 0.000 1.176 113 L HN 0.566 nan 8.230 nan 0.000 0.435 114 I N 7.451 127.992 120.570 -0.050 0.000 2.352 114 I HA 0.242 4.412 4.170 0.000 0.000 0.290 114 I C -1.892 174.197 176.117 -0.047 0.000 1.036 114 I CA -1.925 59.342 61.300 -0.055 0.000 1.336 114 I CB 0.967 38.933 38.000 -0.056 0.000 1.407 114 I HN 0.445 nan 8.210 nan 0.000 0.497 115 P HA 0.006 nan 4.420 nan 0.000 0.267 115 P C 0.303 177.580 177.300 -0.039 0.000 1.201 115 P CA -0.025 63.050 63.100 -0.042 0.000 0.775 115 P CB 0.471 32.142 31.700 -0.048 0.000 0.854 116 N N 2.467 121.148 118.700 -0.031 0.000 2.036 116 N HA -0.209 4.531 4.740 0.000 0.000 0.195 116 N C 1.370 176.861 175.510 -0.031 0.000 1.037 116 N CA 2.138 55.172 53.050 -0.027 0.000 0.855 116 N CB -1.014 37.460 38.487 -0.021 0.000 1.033 116 N HN 0.625 nan 8.380 nan 0.000 0.423 117 N N 0.855 119.534 118.700 -0.034 0.000 2.094 117 N HA -0.150 4.590 4.740 0.000 0.000 0.191 117 N C 1.522 177.003 175.510 -0.049 0.000 1.023 117 N CA 1.073 54.100 53.050 -0.038 0.000 0.857 117 N CB -0.436 38.028 38.487 -0.039 0.000 1.013 117 N HN 0.019 nan 8.380 nan 0.000 0.426 118 L N 0.506 121.695 121.223 -0.056 0.000 2.156 118 L HA 0.043 4.383 4.340 0.000 0.000 0.208 118 L C 2.239 179.070 176.870 -0.064 0.000 1.095 118 L CA 0.850 55.647 54.840 -0.070 0.000 0.770 118 L CB -0.655 41.355 42.059 -0.080 0.000 0.914 118 L HN 0.332 nan 8.230 nan 0.000 0.439 119 I N -0.135 120.405 120.570 -0.049 0.000 2.208 119 I HA -0.297 3.873 4.170 0.000 0.000 0.245 119 I C 2.140 178.237 176.117 -0.034 0.000 1.097 119 I CA 1.238 62.515 61.300 -0.038 0.000 1.363 119 I CB -1.043 36.940 38.000 -0.027 0.000 1.051 119 I HN 0.392 nan 8.210 nan 0.000 0.413 120 N N 1.072 119.753 118.700 -0.032 0.000 2.106 120 N HA -0.163 4.577 4.740 0.000 0.000 0.188 120 N C 1.403 176.893 175.510 -0.034 0.000 1.029 120 N CA 1.352 54.386 53.050 -0.027 0.000 0.848 120 N CB -0.379 38.093 38.487 -0.024 0.000 1.007 120 N HN 0.342 nan 8.380 nan 0.000 0.423 121 D N 0.925 121.296 120.400 -0.049 0.000 2.149 121 D HA -0.084 4.556 4.640 0.000 0.000 0.198 121 D C 1.279 177.535 176.300 -0.075 0.000 0.990 121 D CA 0.942 54.904 54.000 -0.063 0.000 0.839 121 D CB -0.163 40.587 40.800 -0.083 0.000 0.948 121 D HN 0.271 nan 8.370 nan 0.000 0.460 122 A N -0.068 122.703 122.820 -0.081 0.000 2.345 122 A HA 0.055 4.375 4.320 0.000 0.000 0.225 122 A C 0.346 177.909 177.584 -0.035 0.000 1.243 122 A CA -0.127 51.853 52.037 -0.094 0.000 0.875 122 A CB 0.018 18.938 19.000 -0.134 0.000 0.929 122 A HN -0.072 nan 8.150 nan 0.000 0.502 123 K N -0.927 119.463 120.400 -0.017 0.000 3.077 123 K HA -0.180 4.140 4.320 0.000 0.000 0.264 123 K C -0.636 175.977 176.600 0.022 0.000 1.008 123 K CA 0.364 56.657 56.287 0.010 0.000 0.740 123 K CB -2.158 30.360 32.500 0.030 0.000 1.273 123 K HN 0.363 nan 8.250 nan 0.000 0.477 124 L N 0.848 122.075 121.223 0.007 0.000 2.410 124 L HA 0.093 4.433 4.340 0.000 0.000 0.273 124 L C 1.489 178.369 176.870 0.017 0.000 1.152 124 L CA 0.827 55.676 54.840 0.015 0.000 0.855 124 L CB 0.853 42.910 42.059 -0.003 0.000 1.129 124 L HN 0.276 nan 8.230 nan 0.000 0.463 125 D N 2.015 122.432 120.400 0.027 0.000 3.106 125 D HA 0.211 4.851 4.640 0.000 0.000 0.216 125 D C -0.341 175.973 176.300 0.023 0.000 1.540 125 D CA 0.126 54.140 54.000 0.023 0.000 1.389 125 D CB 0.663 41.481 40.800 0.029 0.000 1.080 125 D HN 0.323 nan 8.370 nan 0.000 0.270 126 K N 0.250 120.669 120.400 0.031 0.000 2.543 126 K HA 0.340 4.660 4.320 0.000 0.000 0.255 126 K C -1.641 174.984 176.600 0.041 0.000 0.934 126 K CA -0.392 55.913 56.287 0.030 0.000 0.810 126 K CB 1.398 33.913 32.500 0.025 0.000 1.315 126 K HN 0.219 nan 8.250 nan 0.000 0.433 127 E N 3.451 123.676 120.200 0.043 0.000 6.912 127 E HA -0.116 4.234 4.350 0.000 0.000 0.189 127 E C -0.852 175.790 176.600 0.069 0.000 1.039 127 E CA 0.174 56.606 56.400 0.054 0.000 1.563 127 E CB -0.283 29.450 29.700 0.056 0.000 0.928 127 E HN 0.376 nan 8.360 nan 0.000 0.296 128 I N 2.184 122.793 120.570 0.066 0.000 2.607 128 I HA 0.503 4.673 4.170 0.000 0.000 0.305 128 I C 0.606 176.771 176.117 0.080 0.000 0.995 128 I CA -0.854 60.493 61.300 0.078 0.000 1.148 128 I CB 1.863 39.896 38.000 0.054 0.000 1.323 128 I HN 0.156 nan 8.210 nan 0.000 0.461 129 V N 5.847 125.812 119.914 0.084 0.000 2.483 129 V HA 0.419 4.539 4.120 0.000 0.000 0.297 129 V C -0.150 175.952 176.094 0.014 0.000 1.027 129 V CA -0.568 61.738 62.300 0.010 0.000 0.855 129 V CB 2.112 33.856 31.823 -0.131 0.000 0.995 129 V HN 0.403 nan 8.190 nan 0.000 0.424 130 L N 6.642 127.907 121.223 0.069 0.000 2.272 130 L HA 0.657 4.997 4.340 0.000 0.000 0.289 130 L C -0.339 176.608 176.870 0.130 0.000 1.032 130 L CA -0.485 54.418 54.840 0.104 0.000 0.810 130 L CB 1.468 43.584 42.059 0.094 0.000 1.205 130 L HN 0.650 nan 8.230 nan 0.000 0.422 131 I N -0.109 120.489 120.570 0.047 0.000 2.433 131 I HA 0.697 4.867 4.170 0.000 0.000 0.292 131 I C 0.359 176.499 176.117 0.039 0.000 1.001 131 I CA -0.643 60.669 61.300 0.019 0.000 1.119 131 I CB 1.822 39.750 38.000 -0.120 0.000 1.289 131 I HN 0.517 nan 8.210 nan 0.000 0.438 132 G N 4.717 113.553 108.800 0.060 0.000 2.370 132 G HA2 0.316 4.276 3.960 0.000 0.000 0.272 132 G HA3 0.316 4.276 3.960 0.000 0.000 0.272 132 G C -0.018 174.836 174.900 -0.077 0.000 1.208 132 G CA -0.307 44.772 45.100 -0.035 0.000 0.856 132 G HN 0.721 nan 8.290 nan 0.000 0.500 133 Q N 2.306 121.985 119.800 -0.201 0.000 2.182 133 Q HA 0.178 4.518 4.340 0.000 0.000 0.270 133 Q C 0.652 176.672 176.000 0.034 0.000 0.861 133 Q CA -0.853 54.847 55.803 -0.172 0.000 1.098 133 Q CB -0.131 28.265 28.738 -0.570 0.000 1.188 133 Q HN 0.782 nan 8.270 nan 0.000 0.464 134 F N 0.621 120.484 119.950 -0.144 0.000 2.550 134 F HA -0.523 4.004 4.527 0.000 0.000 0.715 134 F C 1.294 177.058 175.800 -0.061 0.000 0.486 134 F CA 2.457 60.410 58.000 -0.079 0.000 0.724 134 F CB -0.625 38.383 39.000 0.012 0.000 1.603 134 F HN 0.256 nan 8.300 nan 0.000 0.270 135 D N -0.381 120.294 120.400 0.458 0.000 2.117 135 D HA -0.061 4.579 4.640 0.000 0.000 0.198 135 D C 0.769 177.281 176.300 0.352 0.000 0.982 135 D CA 2.032 56.302 54.000 0.450 0.000 0.828 135 D CB -0.219 40.865 40.800 0.474 0.000 0.967 135 D HN 0.703 nan 8.370 nan 0.000 0.464 136 H N -2.050 117.078 119.070 0.096 0.000 2.960 136 H HA 0.532 5.088 4.556 0.000 0.000 0.303 136 H C -1.054 174.302 175.328 0.047 0.000 1.412 136 H CA -0.998 55.108 56.048 0.096 0.000 1.227 136 H CB 1.151 30.965 29.762 0.088 0.000 1.912 136 H HN 0.001 nan 8.280 nan 0.000 0.583 137 L N 0.022 121.289 121.223 0.072 0.000 2.370 137 L HA 0.526 4.866 4.340 0.000 0.000 0.266 137 L C -1.030 175.882 176.870 0.070 0.000 1.002 137 L CA -0.633 54.209 54.840 0.003 0.000 0.818 137 L CB 2.413 44.557 42.059 0.142 0.000 1.325 137 L HN 0.703 nan 8.230 nan 0.000 0.418 138 E N 4.614 124.850 120.200 0.060 0.000 2.212 138 E HA 0.472 4.822 4.350 0.000 0.000 0.268 138 E C -1.220 175.443 176.600 0.105 0.000 0.902 138 E CA -0.715 55.749 56.400 0.106 0.000 0.779 138 E CB 2.928 32.770 29.700 0.237 0.000 1.172 138 E HN 0.512 nan 8.360 nan 0.000 0.409 139 I N 2.429 122.987 120.570 -0.021 0.000 2.339 139 I HA 0.346 4.516 4.170 0.000 0.000 0.290 139 I C -0.894 175.194 176.117 -0.049 0.000 0.994 139 I CA -0.553 60.747 61.300 0.001 0.000 1.191 139 I CB 0.632 38.601 38.000 -0.051 0.000 1.343 139 I HN 0.358 nan 8.210 nan 0.000 0.458 140 W N 3.842 125.092 121.300 -0.083 0.000 2.864 140 W HA 0.319 4.979 4.660 -0.000 0.000 0.343 140 W C -0.285 176.234 176.519 -0.000 0.000 1.109 140 W CA -0.562 56.758 57.345 -0.042 0.000 1.192 140 W CB 1.059 30.479 29.460 -0.066 0.000 1.426 140 W HN 0.359 nan 8.180 nan 0.000 0.529 141 D N 1.682 122.273 120.400 0.319 0.000 2.351 141 D HA 0.058 4.698 4.640 0.000 0.000 0.251 141 D C 1.281 177.744 176.300 0.272 0.000 1.137 141 D CA 0.199 54.328 54.000 0.216 0.000 0.879 141 D CB 1.273 42.177 40.800 0.174 0.000 1.181 141 D HN 0.416 nan 8.370 nan 0.000 0.448 142 K N 3.014 123.528 120.400 0.191 0.000 2.044 142 K HA -0.300 4.020 4.320 0.000 0.000 0.210 142 K C 1.616 178.330 176.600 0.189 0.000 1.049 142 K CA 1.508 57.906 56.287 0.185 0.000 0.927 142 K CB 0.019 32.593 32.500 0.122 0.000 0.713 142 K HN 0.270 nan 8.250 nan 0.000 0.443 143 K N 0.812 121.302 120.400 0.151 0.000 1.991 143 K HA -0.148 4.172 4.320 0.000 0.000 0.212 143 K C 1.957 178.654 176.600 0.160 0.000 1.049 143 K CA 1.509 57.871 56.287 0.125 0.000 0.932 143 K CB -0.624 31.936 32.500 0.101 0.000 0.717 143 K HN 0.091 nan 8.250 nan 0.000 0.441 144 L N 0.206 121.566 121.223 0.229 0.000 2.043 144 L HA -0.191 4.149 4.340 0.000 0.000 0.212 144 L C 2.340 179.429 176.870 0.365 0.000 1.075 144 L CA 1.806 56.835 54.840 0.315 0.000 0.752 144 L CB -1.049 41.244 42.059 0.389 0.000 0.891 144 L HN 0.332 nan 8.230 nan 0.000 0.432 145 Y N 0.636 121.041 120.300 0.176 0.000 2.163 145 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 145 Y C 2.449 178.265 175.900 -0.140 0.000 1.136 145 Y CA 1.770 59.709 58.100 -0.269 0.000 1.147 145 Y CB -0.203 38.008 38.460 -0.416 0.000 0.987 145 Y HN 0.337 nan 8.280 nan 0.000 0.509 146 E N -0.419 119.713 120.200 -0.114 0.000 2.150 146 E HA -0.194 4.156 4.350 0.000 0.000 0.193 146 E C 1.646 178.165 176.600 -0.135 0.000 0.985 146 E CA 1.179 57.470 56.400 -0.182 0.000 0.814 146 E CB -0.117 29.554 29.700 -0.047 0.000 0.752 146 E HN 0.539 nan 8.360 nan 0.000 0.466 147 D N 0.231 120.615 120.400 -0.026 0.000 2.144 147 D HA -0.156 4.484 4.640 0.000 0.000 0.200 147 D C 1.728 178.021 176.300 -0.011 0.000 0.978 147 D CA 0.821 54.822 54.000 0.003 0.000 0.833 147 D CB -0.340 40.503 40.800 0.071 0.000 0.961 147 D HN 0.205 nan 8.370 nan 0.000 0.470 148 Y N 1.180 121.412 120.300 -0.113 0.000 2.128 148 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 148 Y C 2.052 177.825 175.900 -0.213 0.000 1.154 148 Y CA 1.168 59.200 58.100 -0.113 0.000 1.149 148 Y CB -0.301 38.074 38.460 -0.142 0.000 0.976 148 Y HN -0.135 nan 8.280 nan 0.000 0.505 149 L N 0.292 121.310 121.223 -0.342 0.000 2.093 149 L HA -0.098 4.242 4.340 0.000 0.000 0.208 149 L C 2.687 179.382 176.870 -0.292 0.000 1.085 149 L CA 1.847 56.448 54.840 -0.398 0.000 0.755 149 L CB -1.572 40.202 42.059 -0.476 0.000 0.904 149 L HN 0.369 nan 8.230 nan 0.000 0.435 150 A N -0.663 122.027 122.820 -0.217 0.000 1.883 150 A HA -0.155 4.165 4.320 0.000 0.000 0.217 150 A C 1.700 179.194 177.584 -0.149 0.000 1.186 150 A CA 1.499 53.447 52.037 -0.148 0.000 0.624 150 A CB -0.543 18.398 19.000 -0.099 0.000 0.822 150 A HN 0.497 nan 8.150 nan 0.000 0.444 151 N N -0.435 118.164 118.700 -0.168 0.000 2.379 151 N HA 0.271 5.011 4.740 0.000 0.000 0.284 151 N C 0.272 175.634 175.510 -0.246 0.000 1.330 151 N CA 0.960 53.914 53.050 -0.159 0.000 0.933 151 N CB -0.429 37.983 38.487 -0.125 0.000 1.078 151 N HN 0.505 nan 8.380 nan 0.000 0.490 152 S N -0.626 114.912 115.700 -0.271 0.000 3.088 152 S HA -0.165 4.305 4.470 0.000 0.000 0.857 152 S C -0.422 174.063 174.600 -0.192 0.000 1.010 152 S CA 0.054 58.062 58.200 -0.321 0.000 1.289 152 S CB -0.983 61.870 63.200 -0.579 0.000 0.917 152 S HN 0.410 nan 8.310 nan 0.000 0.254 153 E N 2.717 122.837 120.200 -0.134 0.000 2.397 153 E HA 0.439 4.789 4.350 0.000 0.000 0.254 153 E C 0.976 177.528 176.600 -0.080 0.000 1.231 153 E CA -0.007 56.341 56.400 -0.087 0.000 0.954 153 E CB 0.447 30.113 29.700 -0.058 0.000 1.024 153 E HN 0.902 nan 8.360 nan 0.000 0.481 154 S N 0.266 115.931 115.700 -0.057 0.000 2.596 154 S HA -0.045 4.425 4.470 0.000 0.000 0.260 154 S C 0.930 175.510 174.600 -0.034 0.000 1.336 154 S CA -0.593 57.578 58.200 -0.047 0.000 0.993 154 S CB 0.583 63.761 63.200 -0.036 0.000 0.923 154 S HN 0.512 nan 8.310 nan 0.000 0.567 155 L N 0.911 122.118 121.223 -0.026 0.000 2.056 155 L HA 0.042 4.382 4.340 0.000 0.000 0.207 155 L C 2.312 179.176 176.870 -0.010 0.000 1.078 155 L CA 1.975 56.807 54.840 -0.013 0.000 0.749 155 L CB -1.412 40.641 42.059 -0.010 0.000 0.901 155 L HN 0.826 nan 8.230 nan 0.000 0.433 156 E N -0.801 119.391 120.200 -0.013 0.000 2.051 156 E HA -0.154 4.196 4.350 0.000 0.000 0.192 156 E C 2.067 178.661 176.600 -0.011 0.000 0.991 156 E CA 1.849 58.243 56.400 -0.011 0.000 0.799 156 E CB -0.734 28.958 29.700 -0.012 0.000 0.748 156 E HN 0.468 nan 8.360 nan 0.000 0.449 157 T N 0.454 114.999 114.554 -0.015 0.000 2.622 157 T HA -0.156 4.194 4.350 0.000 0.000 0.266 157 T C 2.043 176.736 174.700 -0.010 0.000 1.047 157 T CA 1.566 63.657 62.100 -0.015 0.000 1.159 157 T CB -0.529 68.326 68.868 -0.021 0.000 0.863 157 T HN -0.040 nan 8.240 nan 0.000 0.422 158 V N 1.873 121.781 119.914 -0.010 0.000 2.287 158 V HA -0.230 3.890 4.120 0.000 0.000 0.248 158 V C 2.914 179.010 176.094 0.004 0.000 1.053 158 V CA 1.872 64.172 62.300 -0.001 0.000 1.027 158 V CB -1.330 30.496 31.823 0.004 0.000 0.646 158 V HN 0.570 nan 8.190 nan 0.000 0.447 159 A N -0.232 122.590 122.820 0.003 0.000 1.908 159 A HA -0.292 4.028 4.320 0.000 0.000 0.218 159 A C 2.172 179.756 177.584 0.001 0.000 1.181 159 A CA 2.144 54.184 52.037 0.004 0.000 0.627 159 A CB -0.604 18.397 19.000 0.002 0.000 0.818 159 A HN 0.554 nan 8.150 nan 0.000 0.445 160 E N 0.068 120.267 120.200 -0.002 0.000 2.209 160 E HA -0.141 4.209 4.350 0.000 0.000 0.196 160 E C 1.997 178.596 176.600 -0.002 0.000 0.993 160 E CA 1.147 57.545 56.400 -0.003 0.000 0.819 160 E CB -0.193 29.504 29.700 -0.005 0.000 0.745 160 E HN 0.615 nan 8.360 nan 0.000 0.477 161 R N -0.622 119.878 120.500 -0.000 0.000 2.299 161 R HA 0.073 4.414 4.340 0.000 0.000 0.197 161 R C 0.504 176.805 176.300 0.003 0.000 0.971 161 R CA -0.017 56.083 56.100 0.001 0.000 1.030 161 R CB 0.004 30.305 30.300 0.001 0.000 0.932 161 R HN 0.218 nan 8.270 nan 0.000 0.477 162 M N 0.000 119.602 119.600 0.004 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.303 55.300 0.005 0.000 0.988 162 M CB 0.000 32.603 32.600 0.005 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411