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 2exc_1_X DATA FIRST_RESID 45 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIGSXX XGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLAXXX XXXXXXXXXX VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYD PAEVEAPPPX XXXXQLDERE HTIEEWKELI DATA SEQUENCE YKEVMN 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.284 176.300 -0.026 0.000 2.045 45 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 45 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 46 N N 1.507 120.209 118.700 0.003 0.000 2.447 46 N HA -0.023 4.670 4.740 -0.079 0.000 0.263 46 N C 0.718 176.194 175.510 -0.057 0.000 1.226 46 N CA 0.664 53.723 53.050 0.016 0.000 0.906 46 N CB 1.061 39.607 38.487 0.098 0.000 1.060 46 N HN 0.268 nan 8.380 nan 0.000 0.468 47 Q N 2.251 121.908 119.800 -0.239 0.000 2.488 47 Q HA 0.048 4.341 4.340 -0.079 0.000 0.211 47 Q C -0.345 175.336 176.000 -0.531 0.000 0.967 47 Q CA 0.881 56.399 55.803 -0.475 0.000 0.926 47 Q CB 0.094 28.396 28.738 -0.726 0.000 0.992 47 Q HN 0.534 nan 8.270 nan 0.000 0.506 48 F N -0.434 119.522 119.950 0.009 0.000 2.497 48 F HA 0.464 4.944 4.527 -0.079 0.000 0.331 48 F C -0.100 175.786 175.800 0.142 0.000 1.060 48 F CA -1.497 56.513 58.000 0.016 0.000 0.989 48 F CB 0.983 39.975 39.000 -0.014 0.000 1.245 48 F HN -0.092 nan 8.300 nan 0.000 0.486 49 Y N -1.906 118.511 120.300 0.194 0.000 2.644 49 Y HA 0.789 5.292 4.550 -0.079 0.000 0.338 49 Y C -1.355 174.631 175.900 0.143 0.000 1.119 49 Y CA -1.555 56.626 58.100 0.134 0.000 1.060 49 Y CB 1.228 39.737 38.460 0.082 0.000 1.294 49 Y HN 0.382 nan 8.280 nan 0.000 0.472 50 S N 1.323 117.126 115.700 0.172 0.000 2.482 50 S HA 0.818 5.240 4.470 -0.079 0.000 0.303 50 S C -0.940 173.763 174.600 0.172 0.000 1.091 50 S CA -0.485 57.764 58.200 0.081 0.000 1.057 50 S CB 1.404 64.670 63.200 0.109 0.000 1.031 50 S HN 1.056 nan 8.310 nan 0.000 0.485 51 V N 0.136 120.123 119.914 0.122 0.000 3.159 51 V HA 0.710 4.783 4.120 -0.079 0.000 0.308 51 V C -1.164 175.029 176.094 0.165 0.000 1.190 51 V CA -1.224 61.178 62.300 0.169 0.000 1.037 51 V CB 1.791 33.738 31.823 0.207 0.000 1.060 51 V HN 0.542 nan 8.190 nan 0.000 0.437 52 E N 1.016 121.301 120.200 0.141 0.000 2.229 52 E HA 0.610 4.913 4.350 -0.079 0.000 0.283 52 E C -0.885 175.788 176.600 0.121 0.000 1.030 52 E CA -0.149 56.335 56.400 0.140 0.000 0.836 52 E CB 1.446 31.205 29.700 0.098 0.000 1.068 52 E HN 0.665 nan 8.360 nan 0.000 0.401 53 V N 4.213 124.227 119.914 0.167 0.000 2.326 53 V HA 0.500 4.572 4.120 -0.079 0.000 0.281 53 V C 1.242 177.385 176.094 0.082 0.000 1.015 53 V CA 0.245 62.563 62.300 0.030 0.000 0.823 53 V CB 0.769 32.403 31.823 -0.315 0.000 1.009 53 V HN 0.917 nan 8.190 nan 0.000 0.436 54 G N 4.148 112.973 108.800 0.042 0.000 4.825 54 G HA2 -0.363 3.550 3.960 -0.079 0.000 0.224 54 G HA3 -0.363 3.550 3.960 -0.079 0.000 0.224 54 G C 0.688 175.626 174.900 0.062 0.000 1.356 54 G CA 1.230 46.359 45.100 0.048 0.000 0.966 54 G HN 0.673 nan 8.290 nan 0.000 0.690 55 D N -0.612 119.842 120.400 0.090 0.000 2.712 55 D HA 0.123 4.716 4.640 -0.079 0.000 0.181 55 D C 1.664 178.020 176.300 0.093 0.000 1.434 55 D CA 1.218 55.263 54.000 0.075 0.000 1.446 55 D CB -0.436 40.396 40.800 0.054 0.000 1.609 55 D HN 0.853 nan 8.370 nan 0.000 0.340 56 S N -0.048 115.722 115.700 0.117 0.000 2.596 56 S HA 0.312 4.735 4.470 -0.079 0.000 0.260 56 S C 0.281 174.969 174.600 0.147 0.000 1.336 56 S CA -0.105 58.149 58.200 0.089 0.000 0.993 56 S CB 0.883 64.102 63.200 0.032 0.000 0.923 56 S HN 0.115 nan 8.310 nan 0.000 0.567 57 T N 2.221 116.811 114.554 0.061 0.000 2.727 57 T HA 0.399 4.702 4.350 -0.079 0.000 0.298 57 T C -0.899 173.837 174.700 0.060 0.000 0.942 57 T CA -0.066 62.092 62.100 0.096 0.000 0.997 57 T CB -0.653 68.249 68.868 0.058 0.000 0.917 57 T HN 0.415 nan 8.240 nan 0.000 0.487 58 F N 2.666 122.662 119.950 0.078 0.000 2.411 58 F HA 0.318 4.798 4.527 -0.079 0.000 0.355 58 F C 1.133 176.918 175.800 -0.025 0.000 1.117 58 F CA -0.580 57.485 58.000 0.109 0.000 1.139 58 F CB 1.268 40.312 39.000 0.072 0.000 1.120 58 F HN 0.313 nan 8.300 nan 0.000 0.493 59 T N 4.558 119.139 114.554 0.045 0.000 2.963 59 T HA 0.507 4.810 4.350 -0.079 0.000 0.343 59 T C -0.410 174.141 174.700 -0.249 0.000 1.146 59 T CA -0.573 61.469 62.100 -0.097 0.000 1.016 59 T CB 0.288 69.134 68.868 -0.037 0.000 1.046 59 T HN 0.412 nan 8.240 nan 0.000 0.496 60 V N 1.591 121.399 119.914 -0.177 0.000 3.046 60 V HA 0.732 4.805 4.120 -0.079 0.000 0.316 60 V C 0.023 176.162 176.094 0.075 0.000 1.104 60 V CA -1.544 60.772 62.300 0.026 0.000 1.006 60 V CB 1.086 33.008 31.823 0.165 0.000 1.058 60 V HN 0.660 nan 8.190 nan 0.000 0.440 61 L N 1.960 123.111 121.223 -0.120 0.000 2.492 61 L HA 0.201 4.494 4.340 -0.079 0.000 0.280 61 L C 1.896 178.725 176.870 -0.070 0.000 1.240 61 L CA 0.037 54.691 54.840 -0.310 0.000 0.831 61 L CB 0.044 41.745 42.059 -0.596 0.000 1.100 61 L HN 0.754 nan 8.230 nan 0.000 0.505 62 K N 1.808 122.159 120.400 -0.083 0.000 2.209 62 K HA -0.173 4.100 4.320 -0.079 0.000 0.204 62 K C 1.966 178.530 176.600 -0.060 0.000 1.048 62 K CA 1.416 57.736 56.287 0.055 0.000 0.940 62 K CB -0.174 32.293 32.500 -0.055 0.000 0.729 62 K HN 0.608 nan 8.250 nan 0.000 0.451 63 R N 0.449 120.776 120.500 -0.290 0.000 2.105 63 R HA -0.137 4.156 4.340 -0.079 0.000 0.239 63 R C 0.207 176.286 176.300 -0.367 0.000 1.135 63 R CA 1.013 56.863 56.100 -0.416 0.000 0.967 63 R CB -0.730 29.181 30.300 -0.648 0.000 0.861 63 R HN 0.028 nan 8.270 nan 0.000 0.442 64 Y N 2.450 122.769 120.300 0.031 0.000 2.393 64 Y HA 0.288 4.791 4.550 -0.079 0.000 0.338 64 Y C -0.013 175.998 175.900 0.184 0.000 1.029 64 Y CA -0.502 57.643 58.100 0.075 0.000 1.239 64 Y CB 0.838 39.354 38.460 0.092 0.000 1.170 64 Y HN 0.144 nan 8.280 nan 0.000 0.515 65 Q N 1.244 121.226 119.800 0.303 0.000 2.421 65 Q HA 0.318 4.611 4.340 -0.079 0.000 0.280 65 Q C -0.453 175.693 176.000 0.243 0.000 1.085 65 Q CA -1.206 54.763 55.803 0.275 0.000 0.807 65 Q CB 2.290 31.154 28.738 0.209 0.000 1.405 65 Q HN 0.769 nan 8.270 nan 0.000 0.419 66 N N 1.165 119.978 118.700 0.189 0.000 2.780 66 N HA -0.155 4.538 4.740 -0.079 0.000 0.247 66 N C -1.113 174.452 175.510 0.092 0.000 1.076 66 N CA -0.277 52.846 53.050 0.123 0.000 0.688 66 N CB -0.535 38.011 38.487 0.098 0.000 0.957 66 N HN 0.561 nan 8.380 nan 0.000 0.551 67 L N 0.739 122.011 121.223 0.082 0.000 2.499 67 L HA 0.133 4.426 4.340 -0.079 0.000 0.273 67 L C 0.689 177.524 176.870 -0.058 0.000 1.195 67 L CA 0.824 55.648 54.840 -0.025 0.000 0.882 67 L CB 0.311 42.298 42.059 -0.119 0.000 1.133 67 L HN 0.109 nan 8.230 nan 0.000 0.483 68 K N 4.321 124.670 120.400 -0.085 0.000 2.427 68 K HA 0.433 4.706 4.320 -0.079 0.000 0.252 68 K C -2.532 174.012 176.600 -0.093 0.000 0.931 68 K CA -1.795 54.454 56.287 -0.063 0.000 0.793 68 K CB 2.521 35.005 32.500 -0.027 0.000 1.211 68 K HN 0.283 nan 8.250 nan 0.000 0.426 69 P HA 0.096 nan 4.420 nan 0.000 0.276 69 P C 0.048 177.330 177.300 -0.030 0.000 1.253 69 P CA -0.002 63.066 63.100 -0.053 0.000 0.766 69 P CB 0.339 32.029 31.700 -0.018 0.000 0.845 70 I N 0.746 121.300 120.570 -0.027 0.000 4.471 70 I HA 0.496 4.619 4.170 -0.079 0.000 0.326 70 I C 0.491 176.606 176.117 -0.004 0.000 1.300 70 I CA -0.107 61.184 61.300 -0.015 0.000 1.237 70 I CB 0.805 38.794 38.000 -0.018 0.000 1.195 70 I HN 0.263 nan 8.210 nan 0.000 0.427 71 G N 0.276 109.080 108.800 0.006 0.000 2.690 71 G HA2 0.646 4.559 3.960 -0.079 0.000 0.293 71 G HA3 0.646 4.559 3.960 -0.079 0.000 0.293 71 G C -1.495 173.422 174.900 0.029 0.000 1.399 71 G CA -0.279 44.829 45.100 0.013 0.000 0.890 71 G HN 0.135 nan 8.290 nan 0.000 0.485 77 I N 1.632 122.183 120.570 -0.031 0.000 2.328 77 I HA 0.545 4.668 4.170 -0.079 0.000 0.287 77 I C -0.271 175.984 176.117 0.230 0.000 1.012 77 I CA -0.755 60.598 61.300 0.088 0.000 1.195 77 I CB 1.686 39.751 38.000 0.108 0.000 1.350 77 I HN 0.126 nan 8.210 nan 0.000 0.464 78 V N 5.562 125.580 119.914 0.174 0.000 2.547 78 V HA 0.603 4.676 4.120 -0.079 0.000 0.299 78 V C 0.026 176.164 176.094 0.074 0.000 1.040 78 V CA -0.471 61.914 62.300 0.143 0.000 0.913 78 V CB 1.668 33.518 31.823 0.045 0.000 0.992 78 V HN 1.023 nan 8.190 nan 0.000 0.449 79 C N 2.052 121.337 119.300 -0.024 0.000 3.236 79 C HA 0.971 5.384 4.460 -0.079 0.000 0.312 79 C C 0.031 174.957 174.990 -0.107 0.000 1.374 79 C CA -0.963 57.965 59.018 -0.151 0.000 1.455 79 C CB 1.123 28.637 27.740 -0.377 0.000 1.834 79 C HN 1.158 nan 8.230 nan 0.000 0.460 80 A N 0.865 123.635 122.820 -0.084 0.000 2.310 80 A HA 0.918 5.190 4.320 -0.079 0.000 0.299 80 A C 0.103 177.679 177.584 -0.014 0.000 1.147 80 A CA 0.382 52.400 52.037 -0.032 0.000 0.818 80 A CB 0.362 19.355 19.000 -0.011 0.000 1.096 80 A HN 2.566 nan 8.150 nan 0.000 0.495 81 A N 0.935 123.778 122.820 0.038 0.000 2.606 81 A HA 0.592 4.864 4.320 -0.079 0.000 0.293 81 A C -1.531 176.173 177.584 0.200 0.000 1.082 81 A CA -0.497 51.608 52.037 0.113 0.000 0.685 81 A CB 0.725 19.795 19.000 0.116 0.000 1.284 81 A HN 1.339 nan 8.150 nan 0.000 0.408 82 Y N 1.485 121.850 120.300 0.109 0.000 2.327 82 Y HA 0.480 4.983 4.550 -0.079 0.000 0.336 82 Y C -0.284 175.717 175.900 0.169 0.000 1.035 82 Y CA -0.672 57.492 58.100 0.107 0.000 1.165 82 Y CB 1.014 39.514 38.460 0.066 0.000 1.181 82 Y HN 0.634 nan 8.280 nan 0.000 0.494 83 D N 5.234 125.455 120.400 -0.299 0.000 2.428 83 D HA 0.273 4.866 4.640 -0.079 0.000 0.221 83 D C 0.624 176.483 176.300 -0.735 0.000 1.123 83 D CA 0.208 54.048 54.000 -0.266 0.000 0.869 83 D CB 1.178 42.001 40.800 0.038 0.000 1.032 83 D HN 0.776 nan 8.370 nan 0.000 0.506 84 A N 3.386 125.802 122.820 -0.673 0.000 2.070 84 A HA -0.084 4.189 4.320 -0.079 0.000 0.220 84 A C 2.132 179.545 177.584 -0.284 0.000 1.159 84 A CA 0.876 52.594 52.037 -0.533 0.000 0.656 84 A CB -0.145 18.762 19.000 -0.154 0.000 0.800 84 A HN 0.494 nan 8.150 nan 0.000 0.453 85 V N -0.609 119.147 119.914 -0.262 0.000 2.270 85 V HA -0.191 3.882 4.120 -0.079 0.000 0.245 85 V C 2.373 178.393 176.094 -0.124 0.000 1.043 85 V CA 1.803 64.001 62.300 -0.169 0.000 1.014 85 V CB -0.579 31.139 31.823 -0.176 0.000 0.645 85 V HN 0.483 nan 8.190 nan 0.000 0.447 86 L N -0.289 120.854 121.223 -0.133 0.000 2.240 86 L HA 0.071 4.364 4.340 -0.079 0.000 0.211 86 L C 1.414 178.246 176.870 -0.064 0.000 1.106 86 L CA 1.789 56.587 54.840 -0.071 0.000 0.793 86 L CB -0.880 41.159 42.059 -0.034 0.000 0.927 86 L HN 0.638 nan 8.230 nan 0.000 0.446 87 D N -0.543 119.762 120.400 -0.159 0.000 3.090 87 D HA -0.213 4.379 4.640 -0.079 0.000 0.215 87 D C 0.493 176.865 176.300 0.119 0.000 1.140 87 D CA 0.932 54.920 54.000 -0.020 0.000 0.937 87 D CB -0.363 40.493 40.800 0.093 0.000 1.108 87 D HN 0.511 nan 8.370 nan 0.000 0.420 88 R N -0.811 119.695 120.500 0.009 0.000 2.892 88 R HA 0.641 4.934 4.340 -0.079 0.000 0.265 88 R C -0.253 176.117 176.300 0.117 0.000 1.025 88 R CA -0.927 55.235 56.100 0.104 0.000 0.982 88 R CB 0.690 31.031 30.300 0.068 0.000 1.185 88 R HN -0.115 nan 8.270 nan 0.000 0.484 89 N N 0.499 119.294 118.700 0.159 0.000 2.508 89 N HA 0.257 4.950 4.740 -0.079 0.000 0.264 89 N C -0.307 175.256 175.510 0.088 0.000 1.216 89 N CA -0.174 52.965 53.050 0.148 0.000 0.943 89 N CB 1.621 40.184 38.487 0.127 0.000 1.113 89 N HN 0.514 nan 8.380 nan 0.000 0.447 90 V N -2.377 117.583 119.914 0.077 0.000 3.049 90 V HA 0.894 4.966 4.120 -0.079 0.000 0.309 90 V C -0.722 175.374 176.094 0.003 0.000 1.148 90 V CA -1.229 61.092 62.300 0.035 0.000 0.990 90 V CB 1.485 33.323 31.823 0.025 0.000 1.039 90 V HN 0.675 nan 8.190 nan 0.000 0.430 91 A N 4.324 127.135 122.820 -0.015 0.000 2.292 91 A HA 0.907 5.180 4.320 -0.079 0.000 0.319 91 A C -0.494 177.066 177.584 -0.039 0.000 1.206 91 A CA -0.685 51.338 52.037 -0.024 0.000 0.835 91 A CB 0.515 19.506 19.000 -0.015 0.000 1.164 91 A HN 0.935 nan 8.150 nan 0.000 0.505 92 I N 2.063 122.617 120.570 -0.026 0.000 2.406 92 I HA 0.373 4.496 4.170 -0.079 0.000 0.290 92 I C -0.033 176.171 176.117 0.146 0.000 0.999 92 I CA -0.510 60.803 61.300 0.023 0.000 1.124 92 I CB 1.990 39.999 38.000 0.014 0.000 1.289 92 I HN 0.641 nan 8.210 nan 0.000 0.441 93 K N 6.700 127.163 120.400 0.105 0.000 2.307 93 K HA 0.339 4.612 4.320 -0.079 0.000 0.263 93 K C -0.685 175.888 176.600 -0.046 0.000 0.973 93 K CA -0.730 55.597 56.287 0.067 0.000 0.846 93 K CB 1.539 34.029 32.500 -0.017 0.000 1.100 93 K HN 0.498 nan 8.250 nan 0.000 0.438 94 K N 4.937 125.257 120.400 -0.132 0.000 2.276 94 K HA 0.183 4.455 4.320 -0.079 0.000 0.285 94 K C -1.010 175.317 176.600 -0.454 0.000 1.062 94 K CA -0.607 55.335 56.287 -0.575 0.000 0.918 94 K CB 0.520 32.484 32.500 -0.893 0.000 1.055 94 K HN 0.335 nan 8.250 nan 0.000 0.477 95 L N 3.249 124.162 121.223 -0.516 0.000 2.287 95 L HA 0.239 4.532 4.340 -0.079 0.000 0.287 95 L C -0.100 176.513 176.870 -0.428 0.000 1.022 95 L CA 0.091 54.710 54.840 -0.368 0.000 0.814 95 L CB 1.385 43.283 42.059 -0.268 0.000 1.217 95 L HN 0.534 nan 8.230 nan 0.000 0.420 96 S N 4.808 120.294 115.700 -0.358 0.000 2.433 96 S HA 0.490 4.913 4.470 -0.079 0.000 0.310 96 S C 0.131 174.470 174.600 -0.435 0.000 1.097 96 S CA -0.635 57.337 58.200 -0.379 0.000 1.103 96 S CB 0.204 63.226 63.200 -0.298 0.000 0.992 96 S HN 0.606 nan 8.310 nan 0.000 0.469 97 R N 3.125 123.258 120.500 -0.611 0.000 2.800 97 R HA -0.105 4.188 4.340 -0.079 0.000 0.246 97 R C -2.196 173.515 176.300 -0.982 0.000 0.855 97 R CA 0.505 55.974 56.100 -1.052 0.000 0.631 97 R CB -1.102 28.744 30.300 -0.756 0.000 1.386 97 R HN 0.601 nan 8.270 nan 0.000 0.519 98 P HA -0.096 nan 4.420 nan 0.000 0.241 98 P C 0.584 177.704 177.300 -0.300 0.000 1.191 98 P CA 0.821 63.690 63.100 -0.386 0.000 0.771 98 P CB -0.008 31.577 31.700 -0.192 0.000 0.929 99 F N -0.015 119.887 119.950 -0.081 0.000 2.732 99 F HA 0.238 4.718 4.527 -0.079 0.000 0.303 99 F C 1.927 177.693 175.800 -0.058 0.000 1.110 99 F CA -0.527 57.459 58.000 -0.022 0.000 1.355 99 F CB -1.610 37.452 39.000 0.104 0.000 1.081 99 F HN -0.066 nan 8.300 nan 0.000 0.565 100 Q N 2.225 121.864 119.800 -0.268 0.000 2.437 100 Q HA -0.034 4.259 4.340 -0.079 0.000 0.210 100 Q C -0.497 175.398 176.000 -0.174 0.000 0.972 100 Q CA 0.976 56.642 55.803 -0.229 0.000 0.903 100 Q CB -0.487 27.997 28.738 -0.423 0.000 0.967 100 Q HN 0.683 nan 8.270 nan 0.000 0.486 101 N N -2.537 116.067 118.700 -0.161 0.000 3.265 101 N HA -0.006 4.687 4.740 -0.079 0.000 0.235 101 N C -0.302 175.162 175.510 -0.077 0.000 1.343 101 N CA -0.666 52.340 53.050 -0.075 0.000 0.904 101 N CB 0.479 38.907 38.487 -0.098 0.000 1.492 101 N HN -0.188 nan 8.380 nan 0.000 0.504 102 Q N -0.210 119.599 119.800 0.015 0.000 2.242 102 Q HA -0.182 4.111 4.340 -0.079 0.000 0.211 102 Q C 0.738 176.681 176.000 -0.096 0.000 0.992 102 Q CA 2.600 58.412 55.803 0.014 0.000 0.889 102 Q CB -0.585 28.247 28.738 0.156 0.000 0.913 102 Q HN 0.822 nan 8.270 nan 0.000 0.422 103 T N 0.033 114.570 114.554 -0.028 0.000 2.698 103 T HA -0.088 4.215 4.350 -0.079 0.000 0.260 103 T C 1.666 176.327 174.700 -0.065 0.000 1.044 103 T CA 0.918 63.005 62.100 -0.021 0.000 1.149 103 T CB -0.330 68.564 68.868 0.044 0.000 0.864 103 T HN 0.447 nan 8.240 nan 0.000 0.419 104 H N 0.845 119.796 119.070 -0.198 0.000 2.319 104 H HA -0.036 4.473 4.556 -0.078 0.000 0.299 104 H C 2.629 177.778 175.328 -0.299 0.000 1.092 104 H CA 1.180 57.096 56.048 -0.221 0.000 1.302 104 H CB -0.171 29.456 29.762 -0.224 0.000 1.373 104 H HN 0.360 nan 8.280 nan 0.000 0.497 105 A N 1.911 124.540 122.820 -0.319 0.000 1.851 105 A HA -0.211 4.061 4.320 -0.079 0.000 0.216 105 A C 2.306 179.383 177.584 -0.845 0.000 1.195 105 A CA 1.854 53.452 52.037 -0.730 0.000 0.622 105 A CB -0.373 17.728 19.000 -1.498 0.000 0.831 105 A HN 0.361 nan 8.150 nan 0.000 0.444 106 K N -0.788 119.121 120.400 -0.819 0.000 2.009 106 K HA -0.213 4.060 4.320 -0.079 0.000 0.210 106 K C 2.347 178.850 176.600 -0.161 0.000 1.049 106 K CA 1.627 57.666 56.287 -0.414 0.000 0.929 106 K CB -0.290 32.132 32.500 -0.130 0.000 0.714 106 K HN 0.441 nan 8.250 nan 0.000 0.440 107 R N 1.077 121.484 120.500 -0.155 0.000 2.113 107 R HA -0.225 4.068 4.340 -0.079 0.000 0.244 107 R C 2.295 178.546 176.300 -0.082 0.000 1.142 107 R CA 1.841 57.879 56.100 -0.103 0.000 0.953 107 R CB -0.373 29.850 30.300 -0.128 0.000 0.860 107 R HN 0.299 nan 8.270 nan 0.000 0.438 108 A N -0.579 122.180 122.820 -0.102 0.000 1.873 108 A HA -0.187 4.086 4.320 -0.079 0.000 0.215 108 A C 2.076 179.672 177.584 0.019 0.000 1.186 108 A CA 1.340 53.349 52.037 -0.045 0.000 0.616 108 A CB -0.925 18.050 19.000 -0.042 0.000 0.823 108 A HN 0.610 nan 8.150 nan 0.000 0.442 109 Y N 0.551 120.804 120.300 -0.079 0.000 2.163 109 Y HA -0.198 4.305 4.550 -0.078 0.000 0.288 109 Y C 2.530 178.426 175.900 -0.006 0.000 1.136 109 Y CA 2.118 60.226 58.100 0.013 0.000 1.147 109 Y CB -0.412 38.130 38.460 0.137 0.000 0.987 109 Y HN 0.336 nan 8.280 nan 0.000 0.509 110 R N 0.599 121.061 120.500 -0.064 0.000 2.094 110 R HA -0.186 4.106 4.340 -0.079 0.000 0.239 110 R C 1.843 177.993 176.300 -0.250 0.000 1.137 110 R CA 2.213 58.216 56.100 -0.161 0.000 0.943 110 R CB -0.384 29.887 30.300 -0.048 0.000 0.850 110 R HN 0.447 nan 8.270 nan 0.000 0.433 111 E N 0.140 120.261 120.200 -0.133 0.000 2.478 111 E HA -0.133 4.170 4.350 -0.079 0.000 0.198 111 E C 1.556 178.093 176.600 -0.105 0.000 1.046 111 E CA 0.385 56.746 56.400 -0.065 0.000 0.870 111 E CB 0.180 29.947 29.700 0.112 0.000 0.818 111 E HN 0.280 nan 8.360 nan 0.000 0.527 112 L N -0.225 120.897 121.223 -0.168 0.000 2.388 112 L HA 0.015 4.308 4.340 -0.079 0.000 0.209 112 L C 1.997 178.738 176.870 -0.215 0.000 1.061 112 L CA 0.758 55.516 54.840 -0.136 0.000 0.834 112 L CB 0.049 42.059 42.059 -0.081 0.000 1.029 112 L HN -0.162 nan 8.230 nan 0.000 0.473 113 V N -0.143 119.552 119.914 -0.365 0.000 2.244 113 V HA -0.281 3.792 4.120 -0.079 0.000 0.244 113 V C 2.542 178.452 176.094 -0.307 0.000 1.042 113 V CA 1.986 64.075 62.300 -0.352 0.000 1.006 113 V CB -0.566 30.960 31.823 -0.495 0.000 0.641 113 V HN 0.332 nan 8.190 nan 0.000 0.446 114 L N -1.041 119.920 121.223 -0.437 0.000 1.997 114 L HA -0.339 3.954 4.340 -0.079 0.000 0.216 114 L C 2.597 179.148 176.870 -0.532 0.000 1.074 114 L CA 2.239 56.694 54.840 -0.641 0.000 0.763 114 L CB -0.552 40.783 42.059 -1.207 0.000 0.890 114 L HN 0.354 nan 8.230 nan 0.000 0.434 115 M N -0.696 118.697 119.600 -0.346 0.000 2.149 115 M HA -0.218 4.214 4.480 -0.079 0.000 0.261 115 M C 1.858 178.166 176.300 0.012 0.000 1.064 115 M CA 1.692 57.004 55.300 0.021 0.000 1.102 115 M CB -0.177 32.501 32.600 0.131 0.000 1.369 115 M HN 0.122 nan 8.290 nan 0.000 0.408 116 K N -0.508 119.861 120.400 -0.052 0.000 2.487 116 K HA 0.022 4.295 4.320 -0.079 0.000 0.192 116 K C 1.129 177.718 176.600 -0.018 0.000 1.027 116 K CA 0.504 56.777 56.287 -0.022 0.000 1.054 116 K CB 0.035 32.515 32.500 -0.033 0.000 0.824 116 K HN 0.553 nan 8.250 nan 0.000 0.510 117 C N -3.037 116.245 119.300 -0.030 0.000 3.785 117 C HA 0.303 4.716 4.460 -0.079 0.000 0.312 117 C C 0.591 175.611 174.990 0.049 0.000 1.566 117 C CA -0.790 58.227 59.018 -0.002 0.000 1.837 117 C CB -0.644 27.078 27.740 -0.031 0.000 2.826 117 C HN -0.164 nan 8.230 nan 0.000 0.667 118 V N 3.742 123.706 119.914 0.083 0.000 2.461 118 V HA 0.388 4.461 4.120 -0.079 0.000 0.275 118 V C -0.522 175.700 176.094 0.213 0.000 1.047 118 V CA 0.727 63.154 62.300 0.211 0.000 0.955 118 V CB 1.043 33.046 31.823 0.300 0.000 0.988 118 V HN 0.559 nan 8.190 nan 0.000 0.471 119 N N 3.614 122.469 118.700 0.259 0.000 2.690 119 N HA 0.357 5.049 4.740 -0.079 0.000 0.255 119 N C -1.100 174.409 175.510 -0.002 0.000 1.195 119 N CA -0.399 52.724 53.050 0.122 0.000 0.790 119 N CB 0.472 39.017 38.487 0.096 0.000 1.216 119 N HN 0.851 nan 8.380 nan 0.000 0.528 120 H N -0.044 118.906 119.070 -0.199 0.000 2.996 120 H HA 0.271 4.779 4.556 -0.080 0.000 0.368 120 H C 0.469 175.678 175.328 -0.198 0.000 1.185 120 H CA -0.723 55.106 56.048 -0.364 0.000 1.160 120 H CB 1.417 30.704 29.762 -0.792 0.000 1.820 120 H HN 0.291 nan 8.280 nan 0.000 0.547 121 K N 1.576 121.723 120.400 -0.422 0.000 2.362 121 K HA -0.010 4.262 4.320 -0.079 0.000 0.200 121 K C 0.183 176.745 176.600 -0.063 0.000 1.046 121 K CA 1.800 57.969 56.287 -0.196 0.000 0.952 121 K CB 0.099 32.466 32.500 -0.223 0.000 0.753 121 K HN 0.459 nan 8.250 nan 0.000 0.466 122 N N 0.188 118.956 118.700 0.113 0.000 2.220 122 N HA 0.154 4.846 4.740 -0.079 0.000 0.195 122 N C -0.562 174.930 175.510 -0.030 0.000 1.123 122 N CA -0.228 52.837 53.050 0.025 0.000 0.874 122 N CB 0.543 39.028 38.487 -0.003 0.000 0.995 122 N HN 0.065 nan 8.380 nan 0.000 0.498 123 I N 0.961 121.538 120.570 0.012 0.000 2.707 123 I HA 0.289 4.411 4.170 -0.079 0.000 0.309 123 I C 0.589 176.695 176.117 -0.018 0.000 1.001 123 I CA -1.233 60.045 61.300 -0.037 0.000 1.129 123 I CB 1.125 39.145 38.000 0.034 0.000 1.308 123 I HN -0.002 nan 8.210 nan 0.000 0.466 124 I N 2.635 123.174 120.570 -0.051 0.000 2.752 124 I HA -0.028 4.095 4.170 -0.079 0.000 0.289 124 I C -0.021 176.127 176.117 0.052 0.000 1.197 124 I CA 0.626 61.918 61.300 -0.013 0.000 1.432 124 I CB 0.651 38.630 38.000 -0.035 0.000 1.359 124 I HN 0.514 nan 8.210 nan 0.000 0.571 125 S N 8.678 124.400 115.700 0.036 0.000 2.415 125 S HA 0.274 4.697 4.470 -0.079 0.000 0.313 125 S C -0.208 174.422 174.600 0.051 0.000 1.067 125 S CA -0.644 57.585 58.200 0.049 0.000 1.099 125 S CB 0.526 63.744 63.200 0.029 0.000 0.991 125 S HN 0.550 nan 8.310 nan 0.000 0.491 126 L N 4.712 125.975 121.223 0.067 0.000 2.584 126 L HA 0.096 4.389 4.340 -0.079 0.000 0.272 126 L C 0.691 177.600 176.870 0.065 0.000 1.195 126 L CA 0.759 55.637 54.840 0.063 0.000 0.920 126 L CB 0.011 42.111 42.059 0.068 0.000 1.173 126 L HN 0.700 nan 8.230 nan 0.000 0.489 127 L N 3.736 125.002 121.223 0.072 0.000 2.513 127 L HA 0.287 4.580 4.340 -0.079 0.000 0.222 127 L C 0.211 177.158 176.870 0.129 0.000 1.096 127 L CA 0.052 54.946 54.840 0.090 0.000 0.857 127 L CB -0.085 42.030 42.059 0.094 0.000 1.026 127 L HN 0.716 nan 8.230 nan 0.000 0.469 128 N N -0.998 117.789 118.700 0.144 0.000 3.217 128 N HA 0.247 4.940 4.740 -0.079 0.000 0.236 128 N C -1.739 173.890 175.510 0.199 0.000 1.136 128 N CA -0.139 53.043 53.050 0.220 0.000 0.997 128 N CB 2.056 40.761 38.487 0.364 0.000 1.658 128 N HN -0.314 nan 8.380 nan 0.000 0.527 129 V N 3.289 123.333 119.914 0.218 0.000 2.588 129 V HA 0.805 4.878 4.120 -0.079 0.000 0.304 129 V C -0.890 175.382 176.094 0.297 0.000 1.042 129 V CA -0.624 61.761 62.300 0.143 0.000 0.877 129 V CB 1.150 33.024 31.823 0.085 0.000 0.996 129 V HN 0.580 nan 8.190 nan 0.000 0.425 130 F N 1.134 121.214 119.950 0.218 0.000 2.693 130 F HA 0.803 5.283 4.527 -0.079 0.000 0.309 130 F C -0.810 175.169 175.800 0.298 0.000 1.129 130 F CA -0.805 57.344 58.000 0.248 0.000 0.948 130 F CB 1.917 41.108 39.000 0.319 0.000 1.315 130 F HN 0.386 nan 8.300 nan 0.000 0.447 131 T N 2.886 117.730 114.554 0.483 0.000 2.824 131 T HA 0.492 4.794 4.350 -0.079 0.000 0.282 131 T C -1.976 172.823 174.700 0.165 0.000 0.993 131 T CA -2.010 60.327 62.100 0.394 0.000 0.967 131 T CB 1.681 70.818 68.868 0.447 0.000 0.960 131 T HN 0.561 nan 8.240 nan 0.000 0.441 132 P HA -0.043 nan 4.420 nan 0.000 0.216 132 P C 0.097 177.261 177.300 -0.226 0.000 1.153 132 P CA 0.774 63.379 63.100 -0.824 0.000 0.848 132 P CB 0.111 31.453 31.700 -0.597 0.000 0.787 133 Q N 0.456 120.290 119.800 0.057 0.000 2.315 133 Q HA -0.003 4.290 4.340 -0.079 0.000 0.289 133 Q C 1.490 177.626 176.000 0.228 0.000 1.044 133 Q CA 0.710 56.614 55.803 0.168 0.000 0.920 133 Q CB 0.217 29.113 28.738 0.263 0.000 1.214 133 Q HN 0.131 nan 8.270 nan 0.000 0.392 134 K N 0.554 121.066 120.400 0.187 0.000 2.186 134 K HA 0.031 4.304 4.320 -0.079 0.000 0.202 134 K C 0.527 177.254 176.600 0.213 0.000 1.052 134 K CA 0.962 57.366 56.287 0.195 0.000 0.965 134 K CB 0.335 32.923 32.500 0.148 0.000 0.746 134 K HN 0.819 nan 8.250 nan 0.000 0.457 135 T N -1.987 112.659 114.554 0.152 0.000 2.906 135 T HA 0.254 4.557 4.350 -0.079 0.000 0.295 135 T C 0.748 175.305 174.700 -0.238 0.000 1.061 135 T CA -0.865 61.256 62.100 0.035 0.000 1.000 135 T CB 1.754 70.624 68.868 0.004 0.000 1.103 135 T HN -0.112 nan 8.240 nan 0.000 0.486 136 L N 1.018 121.856 121.223 -0.642 0.000 2.127 136 L HA 0.007 4.300 4.340 -0.079 0.000 0.211 136 L C 2.190 178.838 176.870 -0.370 0.000 1.089 136 L CA 1.984 56.238 54.840 -0.977 0.000 0.757 136 L CB -1.154 40.392 42.059 -0.854 0.000 0.899 136 L HN 0.805 nan 8.230 nan 0.000 0.434 137 E N 0.322 120.398 120.200 -0.207 0.000 2.038 137 E HA -0.224 4.078 4.350 -0.079 0.000 0.195 137 E C 2.121 178.689 176.600 -0.054 0.000 1.000 137 E CA 1.977 58.313 56.400 -0.107 0.000 0.803 137 E CB -0.278 29.384 29.700 -0.063 0.000 0.750 137 E HN 0.628 nan 8.360 nan 0.000 0.448 138 E N -0.525 119.670 120.200 -0.009 0.000 2.478 138 E HA 0.033 4.336 4.350 -0.079 0.000 0.194 138 E C -0.184 176.484 176.600 0.113 0.000 1.045 138 E CA -0.417 56.010 56.400 0.046 0.000 0.868 138 E CB -0.038 29.698 29.700 0.059 0.000 0.885 138 E HN 0.106 nan 8.360 nan 0.000 0.505 139 F N 2.201 122.122 119.950 -0.048 0.000 2.612 139 F HA -0.135 4.344 4.527 -0.079 0.000 0.389 139 F C 0.881 176.815 175.800 0.223 0.000 1.055 139 F CA 0.832 58.869 58.000 0.062 0.000 1.232 139 F CB 0.406 39.384 39.000 -0.037 0.000 1.044 139 F HN -0.073 nan 8.300 nan 0.000 0.560 140 Q N 2.635 122.294 119.800 -0.234 0.000 2.589 140 Q HA 0.165 4.457 4.340 -0.079 0.000 0.216 140 Q C -0.704 174.955 176.000 -0.568 0.000 0.774 140 Q CA -0.163 55.467 55.803 -0.289 0.000 0.909 140 Q CB 0.604 29.265 28.738 -0.128 0.000 1.283 140 Q HN 0.519 nan 8.270 nan 0.000 0.597 141 D N 0.989 121.197 120.400 -0.320 0.000 2.342 141 D HA 0.453 5.046 4.640 -0.079 0.000 0.243 141 D C -0.871 175.361 176.300 -0.113 0.000 1.019 141 D CA -0.447 53.355 54.000 -0.330 0.000 0.864 141 D CB 2.956 43.520 40.800 -0.392 0.000 1.315 141 D HN -0.158 nan 8.370 nan 0.000 0.468 142 V N 1.935 121.702 119.914 -0.244 0.000 2.495 142 V HA 0.282 4.354 4.120 -0.079 0.000 0.298 142 V C -1.080 174.720 176.094 -0.490 0.000 1.031 142 V CA -0.721 61.502 62.300 -0.128 0.000 0.871 142 V CB 0.982 32.835 31.823 0.049 0.000 0.988 142 V HN 0.388 nan 8.190 nan 0.000 0.432 143 Y N 5.067 125.111 120.300 -0.426 0.000 2.369 143 Y HA 0.608 5.111 4.550 -0.079 0.000 0.337 143 Y C 0.092 175.703 175.900 -0.482 0.000 0.961 143 Y CA -0.646 57.101 58.100 -0.589 0.000 1.186 143 Y CB 1.127 38.917 38.460 -1.116 0.000 1.139 143 Y HN 0.425 nan 8.280 nan 0.000 0.494 144 L N 4.213 125.348 121.223 -0.146 0.000 2.325 144 L HA 0.738 5.030 4.340 -0.079 0.000 0.279 144 L C -0.568 176.274 176.870 -0.046 0.000 1.054 144 L CA -1.044 53.754 54.840 -0.071 0.000 0.804 144 L CB 1.140 43.175 42.059 -0.041 0.000 1.200 144 L HN 0.280 nan 8.230 nan 0.000 0.436 145 V N 3.904 123.808 119.914 -0.015 0.000 2.577 145 V HA 0.562 4.634 4.120 -0.079 0.000 0.303 145 V C -0.116 175.983 176.094 0.007 0.000 1.042 145 V CA -0.465 61.814 62.300 -0.034 0.000 0.872 145 V CB 1.825 33.614 31.823 -0.057 0.000 0.998 145 V HN 0.873 nan 8.190 nan 0.000 0.423 146 M N 2.396 121.995 119.600 -0.002 0.000 2.704 146 M HA 0.808 5.241 4.480 -0.079 0.000 0.284 146 M C -0.477 175.831 176.300 0.013 0.000 1.275 146 M CA -0.916 54.393 55.300 0.016 0.000 0.811 146 M CB 2.044 34.650 32.600 0.010 0.000 1.741 146 M HN 0.648 nan 8.290 nan 0.000 0.458 147 E N 0.936 121.149 120.200 0.021 0.000 2.404 147 E HA 0.424 4.727 4.350 -0.079 0.000 0.261 147 E C -1.269 175.339 176.600 0.013 0.000 1.074 147 E CA -0.732 55.682 56.400 0.024 0.000 0.917 147 E CB 0.902 30.617 29.700 0.025 0.000 0.965 147 E HN 0.622 nan 8.360 nan 0.000 0.433 148 L N 2.757 123.992 121.223 0.021 0.000 2.312 148 L HA 0.336 4.629 4.340 -0.079 0.000 0.281 148 L C -0.584 176.291 176.870 0.008 0.000 1.070 148 L CA -0.318 54.530 54.840 0.013 0.000 0.805 148 L CB 1.070 43.144 42.059 0.025 0.000 1.174 148 L HN 0.660 nan 8.230 nan 0.000 0.434 149 M N 2.459 122.057 119.600 -0.004 0.000 2.706 149 M HA 0.325 4.758 4.480 -0.079 0.000 0.304 149 M C 0.240 176.536 176.300 -0.007 0.000 1.217 149 M CA -0.590 54.705 55.300 -0.009 0.000 0.922 149 M CB 1.088 33.674 32.600 -0.023 0.000 1.637 149 M HN 0.514 nan 8.290 nan 0.000 0.492 150 D N 0.558 120.954 120.400 -0.007 0.000 2.289 150 D HA 0.260 4.853 4.640 -0.079 0.000 0.207 150 D C 0.182 176.477 176.300 -0.008 0.000 0.966 150 D CA 0.678 54.675 54.000 -0.004 0.000 0.868 150 D CB 0.607 41.407 40.800 -0.002 0.000 0.943 150 D HN 0.599 nan 8.370 nan 0.000 0.514 151 A N 0.850 123.662 122.820 -0.015 0.000 2.574 151 A HA 0.466 4.738 4.320 -0.079 0.000 0.297 151 A C -0.876 176.692 177.584 -0.026 0.000 1.062 151 A CA -0.925 51.102 52.037 -0.017 0.000 0.686 151 A CB 1.319 20.311 19.000 -0.014 0.000 1.285 151 A HN 0.119 nan 8.150 nan 0.000 0.403 152 N N 0.550 119.235 118.700 -0.025 0.000 2.489 152 N HA 0.376 5.068 4.740 -0.079 0.000 0.284 152 N C 0.451 175.939 175.510 -0.036 0.000 1.158 152 N CA -0.879 52.150 53.050 -0.036 0.000 0.965 152 N CB 0.927 39.393 38.487 -0.034 0.000 1.195 152 N HN 0.443 nan 8.380 nan 0.000 0.506 153 L N 0.697 121.889 121.223 -0.052 0.000 2.551 153 L HA 0.015 4.308 4.340 -0.079 0.000 0.228 153 L C 0.651 177.503 176.870 -0.031 0.000 1.153 153 L CA 0.607 55.416 54.840 -0.051 0.000 0.851 153 L CB -0.858 41.151 42.059 -0.083 0.000 0.959 153 L HN 0.798 nan 8.230 nan 0.000 0.451 154 C N -0.572 118.715 119.300 -0.022 0.000 2.467 154 C HA -0.088 4.325 4.460 -0.079 0.000 0.279 154 C C 2.567 177.568 174.990 0.018 0.000 1.347 154 C CA 0.201 59.222 59.018 0.006 0.000 1.748 154 C CB -0.480 27.265 27.740 0.009 0.000 1.977 154 C HN 0.565 nan 8.230 nan 0.000 0.501 155 Q N 0.287 120.091 119.800 0.006 0.000 2.187 155 Q HA -0.074 4.219 4.340 -0.079 0.000 0.199 155 Q C 2.293 178.302 176.000 0.014 0.000 0.957 155 Q CA 1.138 56.946 55.803 0.008 0.000 0.857 155 Q CB -0.122 28.615 28.738 -0.001 0.000 0.929 155 Q HN 0.543 nan 8.270 nan 0.000 0.453 156 V N 0.989 120.911 119.914 0.012 0.000 2.270 156 V HA -0.241 3.832 4.120 -0.079 0.000 0.245 156 V C 2.102 178.229 176.094 0.055 0.000 1.043 156 V CA 1.475 63.788 62.300 0.021 0.000 1.014 156 V CB -0.452 31.373 31.823 0.004 0.000 0.645 156 V HN 0.368 nan 8.190 nan 0.000 0.447 157 I N -0.194 120.411 120.570 0.058 0.000 2.290 157 I HA -0.394 3.729 4.170 -0.079 0.000 0.253 157 I C 2.513 178.760 176.117 0.216 0.000 1.112 157 I CA 1.730 63.092 61.300 0.104 0.000 1.377 157 I CB -0.258 37.788 38.000 0.076 0.000 1.060 157 I HN 0.425 nan 8.210 nan 0.000 0.428 158 Q N -0.399 119.472 119.800 0.118 0.000 2.451 158 Q HA 0.092 4.384 4.340 -0.079 0.000 0.206 158 Q C 0.443 176.397 176.000 -0.076 0.000 0.947 158 Q CA 0.373 56.207 55.803 0.052 0.000 0.937 158 Q CB 0.301 29.045 28.738 0.010 0.000 1.025 158 Q HN 0.497 nan 8.270 nan 0.000 0.511 159 M N -0.503 119.094 119.600 -0.006 0.000 2.753 159 M HA 0.302 4.735 4.480 -0.079 0.000 0.299 159 M C -0.386 175.924 176.300 0.017 0.000 1.219 159 M CA -0.602 54.670 55.300 -0.047 0.000 0.900 159 M CB 1.151 33.748 32.600 -0.005 0.000 1.628 159 M HN -0.198 nan 8.290 nan 0.000 0.502 160 E N 1.861 122.055 120.200 -0.010 0.000 2.052 160 E HA 0.338 4.640 4.350 -0.079 0.000 0.283 160 E C -1.447 175.184 176.600 0.051 0.000 1.071 160 E CA -0.289 56.140 56.400 0.048 0.000 0.851 160 E CB 0.541 30.247 29.700 0.010 0.000 1.066 160 E HN 0.365 nan 8.360 nan 0.000 0.396 161 L N 3.991 125.256 121.223 0.071 0.000 2.290 161 L HA 0.177 4.470 4.340 -0.079 0.000 0.284 161 L C 0.416 177.279 176.870 -0.012 0.000 1.078 161 L CA -0.745 54.121 54.840 0.044 0.000 0.815 161 L CB 0.493 42.591 42.059 0.065 0.000 1.162 161 L HN 0.496 nan 8.230 nan 0.000 0.435 162 D N -0.228 120.170 120.400 -0.003 0.000 2.384 162 D HA -0.019 4.573 4.640 -0.079 0.000 0.244 162 D C 0.843 177.129 176.300 -0.023 0.000 1.251 162 D CA -0.183 53.793 54.000 -0.041 0.000 0.961 162 D CB 0.510 41.335 40.800 0.041 0.000 1.116 162 D HN 0.394 nan 8.370 nan 0.000 0.484 163 H N -1.006 118.195 119.070 0.218 0.000 2.470 163 H HA -0.012 4.502 4.556 -0.069 0.000 0.289 163 H C 1.471 176.892 175.328 0.156 0.000 1.033 163 H CA 0.891 57.075 56.048 0.227 0.000 1.331 163 H CB 0.178 30.094 29.762 0.257 0.000 1.414 163 H HN 0.635 nan 8.280 nan 0.000 0.545 164 E N 1.167 121.548 120.200 0.302 0.000 2.047 164 E HA -0.133 4.169 4.350 -0.079 0.000 0.191 164 E C 2.178 179.000 176.600 0.369 0.000 0.987 164 E CA 0.565 57.190 56.400 0.376 0.000 0.799 164 E CB 0.259 30.140 29.700 0.300 0.000 0.752 164 E HN 0.359 nan 8.360 nan 0.000 0.449 165 R N 0.017 120.651 120.500 0.222 0.000 2.062 165 R HA -0.083 4.209 4.340 -0.079 0.000 0.231 165 R C 2.535 178.933 176.300 0.162 0.000 1.136 165 R CA 1.532 57.732 56.100 0.167 0.000 0.948 165 R CB -0.313 30.054 30.300 0.111 0.000 0.845 165 R HN 0.248 nan 8.270 nan 0.000 0.430 166 M N 0.877 120.580 119.600 0.172 0.000 2.065 166 M HA -0.225 4.208 4.480 -0.079 0.000 0.259 166 M C 2.371 178.807 176.300 0.227 0.000 1.069 166 M CA 2.375 57.792 55.300 0.195 0.000 1.110 166 M CB -0.235 32.522 32.600 0.262 0.000 1.328 166 M HN 0.247 nan 8.290 nan 0.000 0.405 167 S N -0.412 115.411 115.700 0.205 0.000 2.387 167 S HA -0.256 4.167 4.470 -0.079 0.000 0.230 167 S C 1.857 176.612 174.600 0.258 0.000 1.035 167 S CA 1.583 59.845 58.200 0.104 0.000 1.014 167 S CB -1.095 62.018 63.200 -0.144 0.000 0.836 167 S HN 0.684 nan 8.310 nan 0.000 0.466 168 Y N 2.424 122.678 120.300 -0.078 0.000 2.184 168 Y HA 0.145 4.647 4.550 -0.081 0.000 0.290 168 Y C 2.070 177.843 175.900 -0.211 0.000 1.129 168 Y CA 0.916 58.681 58.100 -0.559 0.000 1.144 168 Y CB -0.784 37.181 38.460 -0.825 0.000 0.995 168 Y HN 0.242 nan 8.280 nan 0.000 0.513 169 L N -0.833 120.275 121.223 -0.191 0.000 1.990 169 L HA -0.306 3.987 4.340 -0.079 0.000 0.213 169 L C 2.398 179.185 176.870 -0.138 0.000 1.072 169 L CA 1.140 55.850 54.840 -0.215 0.000 0.755 169 L CB -0.989 41.016 42.059 -0.091 0.000 0.889 169 L HN 0.222 nan 8.230 nan 0.000 0.432 170 L N -1.086 120.135 121.223 -0.003 0.000 2.083 170 L HA -0.258 4.035 4.340 -0.079 0.000 0.209 170 L C 2.511 179.414 176.870 0.055 0.000 1.083 170 L CA 1.839 56.703 54.840 0.040 0.000 0.752 170 L CB -1.523 40.617 42.059 0.134 0.000 0.899 170 L HN 0.296 nan 8.230 nan 0.000 0.433 171 Y N 1.195 121.483 120.300 -0.020 0.000 2.097 171 Y HA -0.302 4.202 4.550 -0.076 0.000 0.282 171 Y C 2.779 178.615 175.900 -0.106 0.000 1.152 171 Y CA 1.927 60.025 58.100 -0.004 0.000 1.136 171 Y CB -0.365 38.133 38.460 0.063 0.000 0.975 171 Y HN 0.264 nan 8.280 nan 0.000 0.498 172 Q N -0.468 119.092 119.800 -0.399 0.000 2.096 172 Q HA -0.240 4.053 4.340 -0.079 0.000 0.204 172 Q C 2.395 178.177 176.000 -0.363 0.000 0.982 172 Q CA 2.087 57.586 55.803 -0.506 0.000 0.850 172 Q CB -0.262 28.171 28.738 -0.508 0.000 0.901 172 Q HN 0.581 nan 8.270 nan 0.000 0.422 173 M N 0.146 119.589 119.600 -0.262 0.000 2.149 173 M HA -0.211 4.221 4.480 -0.079 0.000 0.261 173 M C 2.061 178.233 176.300 -0.213 0.000 1.064 173 M CA 1.401 56.576 55.300 -0.208 0.000 1.102 173 M CB -0.229 32.282 32.600 -0.149 0.000 1.369 173 M HN 0.238 nan 8.290 nan 0.000 0.408 174 L N -1.263 119.835 121.223 -0.207 0.000 2.072 174 L HA -0.185 4.108 4.340 -0.079 0.000 0.205 174 L C 2.598 179.312 176.870 -0.260 0.000 1.079 174 L CA 0.747 55.478 54.840 -0.182 0.000 0.752 174 L CB -0.615 41.398 42.059 -0.076 0.000 0.906 174 L HN 0.410 nan 8.230 nan 0.000 0.436 175 C N 0.183 119.256 119.300 -0.379 0.000 2.413 175 C HA -0.147 4.266 4.460 -0.079 0.000 0.277 175 C C 2.914 177.668 174.990 -0.394 0.000 1.228 175 C CA 1.021 59.821 59.018 -0.363 0.000 1.731 175 C CB -1.539 25.952 27.740 -0.415 0.000 2.042 175 C HN 0.707 nan 8.230 nan 0.000 0.468 176 G N 0.461 109.038 108.800 -0.371 0.000 2.511 176 G HA2 -0.226 3.687 3.960 -0.079 0.000 0.216 176 G HA3 -0.226 3.687 3.960 -0.079 0.000 0.216 176 G C 1.457 176.185 174.900 -0.287 0.000 1.218 176 G CA 1.083 45.965 45.100 -0.364 0.000 0.788 176 G HN 0.523 nan 8.290 nan 0.000 0.560 177 I N 0.865 121.269 120.570 -0.277 0.000 2.229 177 I HA -0.288 3.835 4.170 -0.079 0.000 0.250 177 I C 2.700 178.465 176.117 -0.587 0.000 1.096 177 I CA 1.886 62.961 61.300 -0.375 0.000 1.358 177 I CB -0.090 37.718 38.000 -0.319 0.000 1.047 177 I HN 0.202 nan 8.210 nan 0.000 0.422 178 K N 0.016 120.187 120.400 -0.381 0.000 2.097 178 K HA -0.232 4.041 4.320 -0.079 0.000 0.205 178 K C 2.090 178.606 176.600 -0.140 0.000 1.050 178 K CA 1.460 57.594 56.287 -0.255 0.000 0.938 178 K CB -0.222 32.195 32.500 -0.139 0.000 0.718 178 K HN 0.309 nan 8.250 nan 0.000 0.442 179 H N -0.228 118.666 119.070 -0.293 0.000 2.270 179 H HA -0.072 4.436 4.556 -0.079 0.000 0.299 179 H C 1.491 176.786 175.328 -0.055 0.000 1.077 179 H CA 2.124 58.044 56.048 -0.213 0.000 1.294 179 H CB -0.289 29.215 29.762 -0.429 0.000 1.371 179 H HN 0.070 nan 8.280 nan 0.000 0.491 180 L N 0.545 121.787 121.223 0.032 0.000 1.997 180 L HA -0.269 4.023 4.340 -0.079 0.000 0.216 180 L C 2.343 179.321 176.870 0.179 0.000 1.074 180 L CA 2.141 57.058 54.840 0.128 0.000 0.763 180 L CB -1.497 40.703 42.059 0.234 0.000 0.890 180 L HN 0.567 nan 8.230 nan 0.000 0.434 181 H N -1.393 117.694 119.070 0.028 0.000 2.426 181 H HA -0.122 4.387 4.556 -0.079 0.000 0.298 181 H C 2.157 177.487 175.328 0.004 0.000 1.107 181 H CA 1.088 57.157 56.048 0.036 0.000 1.298 181 H CB 0.031 29.823 29.762 0.050 0.000 1.377 181 H HN 0.473 nan 8.280 nan 0.000 0.519 182 S N 0.255 116.005 115.700 0.083 0.000 2.607 182 S HA 0.148 4.571 4.470 -0.079 0.000 0.224 182 S C 1.588 176.165 174.600 -0.038 0.000 0.969 182 S CA 0.308 58.511 58.200 0.004 0.000 0.927 182 S CB 0.394 63.568 63.200 -0.043 0.000 0.772 182 S HN 0.391 nan 8.310 nan 0.000 0.533 183 A N 0.423 123.220 122.820 -0.037 0.000 2.630 183 A HA 0.695 4.967 4.320 -0.079 0.000 0.290 183 A C 1.376 178.962 177.584 0.003 0.000 1.267 183 A CA -0.085 51.929 52.037 -0.038 0.000 0.950 183 A CB -0.967 17.991 19.000 -0.069 0.000 1.144 183 A HN 1.272 nan 8.150 nan 0.000 0.527 184 G N -0.001 108.814 108.800 0.025 0.000 2.233 184 G HA2 -0.271 3.642 3.960 -0.079 0.000 0.270 184 G HA3 -0.271 3.642 3.960 -0.079 0.000 0.270 184 G C 0.102 175.036 174.900 0.057 0.000 1.011 184 G CA 0.795 45.915 45.100 0.034 0.000 0.762 184 G HN 0.582 nan 8.290 nan 0.000 0.511 185 I N 0.865 121.490 120.570 0.091 0.000 2.301 185 I HA 0.361 4.484 4.170 -0.079 0.000 0.292 185 I C 0.575 176.803 176.117 0.184 0.000 1.046 185 I CA -0.584 60.793 61.300 0.129 0.000 1.282 185 I CB 0.866 38.958 38.000 0.153 0.000 1.409 185 I HN 0.007 nan 8.210 nan 0.000 0.484 186 I N 6.118 126.765 120.570 0.128 0.000 2.307 186 I HA 0.130 4.253 4.170 -0.079 0.000 0.289 186 I C 1.377 177.574 176.117 0.134 0.000 1.021 186 I CA -0.439 60.917 61.300 0.094 0.000 1.224 186 I CB 0.880 38.943 38.000 0.104 0.000 1.376 186 I HN 0.655 nan 8.210 nan 0.000 0.470 187 H N 7.511 126.658 119.070 0.130 0.000 2.256 187 H HA -0.084 4.426 4.556 -0.078 0.000 0.299 187 H C 1.008 176.346 175.328 0.018 0.000 1.071 187 H CA 2.030 58.136 56.048 0.096 0.000 1.280 187 H CB 0.354 30.181 29.762 0.108 0.000 1.370 187 H HN 0.609 nan 8.280 nan 0.000 0.490 188 R N -0.430 120.248 120.500 0.297 0.000 3.936 188 R HA -0.178 4.114 4.340 -0.079 0.000 0.366 188 R C -0.617 175.809 176.300 0.211 0.000 1.158 188 R CA 1.025 57.197 56.100 0.118 0.000 0.969 188 R CB -1.545 28.664 30.300 -0.152 0.000 1.504 188 R HN 0.411 nan 8.270 nan 0.000 0.538 189 D N -0.490 120.191 120.400 0.468 0.000 3.285 189 D HA 0.148 4.741 4.640 -0.079 0.000 0.314 189 D C -0.570 175.885 176.300 0.257 0.000 1.601 189 D CA -0.263 53.940 54.000 0.338 0.000 0.772 189 D CB 0.427 41.372 40.800 0.241 0.000 1.312 189 D HN 0.071 nan 8.370 nan 0.000 0.550 190 L N 2.007 123.155 121.223 -0.125 0.000 2.601 190 L HA 0.069 4.362 4.340 -0.079 0.000 0.277 190 L C 0.484 177.257 176.870 -0.162 0.000 1.219 190 L CA 1.056 55.698 54.840 -0.329 0.000 0.915 190 L CB 0.263 42.135 42.059 -0.311 0.000 1.160 190 L HN 0.218 nan 8.230 nan 0.000 0.494 191 K N 3.454 123.704 120.400 -0.250 0.000 2.532 191 K HA 0.446 4.719 4.320 -0.079 0.000 0.265 191 K C -2.710 173.649 176.600 -0.401 0.000 0.948 191 K CA -1.712 54.285 56.287 -0.484 0.000 0.842 191 K CB 1.880 34.173 32.500 -0.344 0.000 1.392 191 K HN -0.006 nan 8.250 nan 0.000 0.436 192 P HA -0.260 nan 4.420 nan 0.000 0.216 192 P C 1.289 178.491 177.300 -0.163 0.000 1.153 192 P CA 2.054 64.997 63.100 -0.262 0.000 0.858 192 P CB 0.041 31.615 31.700 -0.210 0.000 0.789 193 S N -1.583 114.033 115.700 -0.140 0.000 2.440 193 S HA -0.115 4.308 4.470 -0.079 0.000 0.238 193 S C 1.422 175.970 174.600 -0.087 0.000 1.010 193 S CA 1.113 59.262 58.200 -0.084 0.000 0.972 193 S CB -1.036 62.131 63.200 -0.056 0.000 0.774 193 S HN 0.125 nan 8.310 nan 0.000 0.501 194 N N 0.868 119.504 118.700 -0.108 0.000 2.251 194 N HA 0.403 5.096 4.740 -0.079 0.000 0.217 194 N C -0.540 174.899 175.510 -0.119 0.000 1.124 194 N CA 0.063 53.054 53.050 -0.098 0.000 0.843 194 N CB 0.416 38.858 38.487 -0.075 0.000 1.024 194 N HN 0.506 nan 8.380 nan 0.000 0.501 195 I N 0.929 121.423 120.570 -0.126 0.000 2.474 195 I HA 0.364 4.486 4.170 -0.079 0.000 0.294 195 I C 0.015 176.072 176.117 -0.101 0.000 1.005 195 I CA -1.163 60.060 61.300 -0.127 0.000 1.113 195 I CB 1.986 39.900 38.000 -0.145 0.000 1.289 195 I HN -0.277 nan 8.210 nan 0.000 0.436 196 V N 3.819 123.677 119.914 -0.094 0.000 3.046 196 V HA 0.837 4.910 4.120 -0.079 0.000 0.316 196 V C -0.525 175.524 176.094 -0.075 0.000 1.104 196 V CA -0.754 61.502 62.300 -0.073 0.000 1.006 196 V CB 1.989 33.776 31.823 -0.060 0.000 1.058 196 V HN 0.475 nan 8.190 nan 0.000 0.440 197 V N 0.063 119.943 119.914 -0.057 0.000 2.851 197 V HA 0.537 4.609 4.120 -0.079 0.000 0.307 197 V C -0.381 175.693 176.094 -0.034 0.000 1.129 197 V CA -0.925 61.341 62.300 -0.056 0.000 0.932 197 V CB 1.583 33.371 31.823 -0.058 0.000 1.024 197 V HN 0.950 nan 8.190 nan 0.000 0.426 198 K N 1.134 121.516 120.400 -0.030 0.000 2.144 198 K HA 0.417 4.690 4.320 -0.079 0.000 0.270 198 K C 1.130 177.729 176.600 -0.001 0.000 1.005 198 K CA -0.285 55.995 56.287 -0.011 0.000 0.932 198 K CB 1.440 33.936 32.500 -0.007 0.000 1.021 198 K HN 0.762 nan 8.250 nan 0.000 0.462 199 S N 1.592 117.294 115.700 0.004 0.000 2.423 199 S HA -0.188 4.235 4.470 -0.079 0.000 0.238 199 S C 1.048 175.658 174.600 0.016 0.000 1.028 199 S CA 1.937 60.142 58.200 0.009 0.000 1.000 199 S CB -0.272 62.933 63.200 0.008 0.000 0.797 199 S HN 0.763 nan 8.310 nan 0.000 0.487 200 D N -0.533 119.879 120.400 0.020 0.000 2.324 200 D HA 0.082 4.674 4.640 -0.079 0.000 0.235 200 D C 0.730 177.067 176.300 0.061 0.000 1.095 200 D CA 0.076 54.094 54.000 0.031 0.000 0.871 200 D CB -0.731 40.085 40.800 0.027 0.000 0.906 200 D HN 0.308 nan 8.370 nan 0.000 0.522 201 C N -0.035 119.298 119.300 0.055 0.000 4.741 201 C HA -0.184 4.229 4.460 -0.079 0.000 0.252 201 C C 0.746 175.754 174.990 0.030 0.000 1.314 201 C CA 0.998 60.064 59.018 0.080 0.000 1.567 201 C CB -2.847 24.994 27.740 0.169 0.000 1.662 201 C HN 0.706 nan 8.230 nan 0.000 0.684 202 T N -0.097 114.464 114.554 0.012 0.000 2.901 202 T HA 0.467 4.770 4.350 -0.079 0.000 0.301 202 T C -0.423 174.194 174.700 -0.138 0.000 1.012 202 T CA -0.056 61.995 62.100 -0.081 0.000 1.135 202 T CB 1.551 70.404 68.868 -0.024 0.000 0.936 202 T HN 0.964 nan 8.240 nan 0.000 0.539 203 L N 2.176 123.268 121.223 -0.218 0.000 2.334 203 L HA 0.747 5.039 4.340 -0.079 0.000 0.276 203 L C -0.519 176.257 176.870 -0.157 0.000 1.014 203 L CA -0.830 53.895 54.840 -0.191 0.000 0.815 203 L CB 1.575 43.485 42.059 -0.249 0.000 1.268 203 L HN 0.756 nan 8.230 nan 0.000 0.428 204 K N 4.740 125.062 120.400 -0.129 0.000 2.426 204 K HA 0.557 4.830 4.320 -0.079 0.000 0.251 204 K C -1.385 175.134 176.600 -0.134 0.000 0.941 204 K CA -0.650 55.567 56.287 -0.117 0.000 0.808 204 K CB 2.487 34.934 32.500 -0.088 0.000 1.265 204 K HN 0.504 nan 8.250 nan 0.000 0.432 205 I N 3.877 124.356 120.570 -0.151 0.000 2.353 205 I HA 0.111 4.234 4.170 -0.079 0.000 0.293 205 I C 1.062 177.051 176.117 -0.213 0.000 0.992 205 I CA -0.295 60.896 61.300 -0.182 0.000 1.268 205 I CB 0.980 38.859 38.000 -0.201 0.000 1.387 205 I HN 0.513 nan 8.210 nan 0.000 0.478 206 L N 3.873 124.980 121.223 -0.194 0.000 2.202 206 L HA 0.052 4.345 4.340 -0.079 0.000 0.205 206 L C 0.728 177.412 176.870 -0.310 0.000 1.083 206 L CA 0.647 55.369 54.840 -0.196 0.000 0.790 206 L CB -0.223 41.764 42.059 -0.121 0.000 0.942 206 L HN 0.720 nan 8.230 nan 0.000 0.452 207 D N -1.721 118.494 120.400 -0.310 0.000 2.497 207 D HA 0.148 4.741 4.640 -0.079 0.000 0.243 207 D C -0.216 175.757 176.300 -0.544 0.000 1.039 207 D CA -0.551 53.246 54.000 -0.337 0.000 1.052 207 D CB 1.610 42.350 40.800 -0.099 0.000 1.344 207 D HN -0.069 nan 8.370 nan 0.000 0.553 208 F N -0.490 119.383 119.950 -0.129 0.000 2.661 208 F HA 0.454 4.934 4.527 -0.079 0.000 0.306 208 F C 1.556 176.971 175.800 -0.641 0.000 1.094 208 F CA 0.419 58.272 58.000 -0.245 0.000 1.254 208 F CB 0.733 39.664 39.000 -0.114 0.000 1.040 208 F HN 0.802 nan 8.300 nan 0.000 0.562 209 G N 0.654 109.033 108.800 -0.701 0.000 2.568 209 G HA2 -0.215 3.698 3.960 -0.079 0.000 0.222 209 G HA3 -0.215 3.698 3.960 -0.079 0.000 0.222 209 G C -0.892 173.866 174.900 -0.236 0.000 1.321 209 G CA -1.220 43.443 45.100 -0.728 0.000 0.893 209 G HN -0.059 nan 8.290 nan 0.000 0.569 210 L N 1.809 122.945 121.223 -0.143 0.000 2.540 210 L HA 0.491 4.783 4.340 -0.079 0.000 0.276 210 L C 2.020 178.857 176.870 -0.055 0.000 1.212 210 L CA 1.472 56.271 54.840 -0.068 0.000 0.893 210 L CB -0.400 41.626 42.059 -0.054 0.000 1.138 210 L HN 2.106 nan 8.230 nan 0.000 0.491 226 T N 4.368 118.829 114.554 -0.156 0.000 2.576 226 T HA -0.005 4.297 4.350 -0.079 0.000 0.251 226 T C 1.191 175.799 174.700 -0.154 0.000 1.050 226 T CA 0.604 62.544 62.100 -0.266 0.000 1.286 226 T CB -0.013 68.784 68.868 -0.118 0.000 1.028 226 T HN 0.674 nan 8.240 nan 0.000 0.509 227 R N 1.739 122.089 120.500 -0.250 0.000 2.362 227 R HA 0.105 4.398 4.340 -0.079 0.000 0.227 227 R C 0.947 177.384 176.300 0.228 0.000 0.905 227 R CA -0.039 56.097 56.100 0.060 0.000 1.067 227 R CB 0.213 30.570 30.300 0.096 0.000 1.078 227 R HN 0.578 nan 8.270 nan 0.000 0.516 228 Y N -0.634 119.770 120.300 0.172 0.000 2.333 228 Y HA -0.159 4.343 4.550 -0.079 0.000 0.290 228 Y C 1.171 177.033 175.900 -0.063 0.000 1.144 228 Y CA 0.516 58.598 58.100 -0.031 0.000 1.228 228 Y CB -0.486 37.748 38.460 -0.377 0.000 0.985 228 Y HN 0.068 nan 8.280 nan 0.000 0.542 229 Y N -0.395 120.165 120.300 0.434 0.000 2.457 229 Y HA 0.229 4.731 4.550 -0.080 0.000 0.263 229 Y C 0.646 176.813 175.900 0.446 0.000 1.164 229 Y CA -0.790 57.559 58.100 0.415 0.000 1.274 229 Y CB -0.097 38.514 38.460 0.252 0.000 1.097 229 Y HN -0.185 nan 8.280 nan 0.000 0.523 230 R N 1.029 121.797 120.500 0.446 0.000 2.441 230 R HA 0.532 4.825 4.340 -0.079 0.000 0.284 230 R C 0.313 176.653 176.300 0.066 0.000 1.070 230 R CA -0.327 55.933 56.100 0.267 0.000 1.047 230 R CB 0.718 31.133 30.300 0.193 0.000 1.016 230 R HN 0.137 nan 8.270 nan 0.000 0.477 231 A N 4.597 127.373 122.820 -0.073 0.000 2.406 231 A HA 0.190 4.462 4.320 -0.079 0.000 0.243 231 A C -1.496 175.747 177.584 -0.568 0.000 1.082 231 A CA -1.300 50.432 52.037 -0.508 0.000 0.786 231 A CB -0.005 18.937 19.000 -0.097 0.000 1.029 231 A HN 0.522 nan 8.150 nan 0.000 0.495 232 P HA -0.264 nan 4.420 nan 0.000 0.217 232 P C 1.292 178.473 177.300 -0.198 0.000 1.158 232 P CA 2.008 64.883 63.100 -0.374 0.000 0.887 232 P CB 0.030 31.569 31.700 -0.269 0.000 0.792 233 E N -0.583 119.553 120.200 -0.106 0.000 2.204 233 E HA -0.095 4.208 4.350 -0.079 0.000 0.194 233 E C 1.836 178.374 176.600 -0.104 0.000 0.989 233 E CA 1.230 57.603 56.400 -0.046 0.000 0.824 233 E CB -1.225 28.509 29.700 0.056 0.000 0.756 233 E HN 0.127 nan 8.360 nan 0.000 0.477 234 V N 1.987 121.808 119.914 -0.155 0.000 2.273 234 V HA -0.192 3.881 4.120 -0.079 0.000 0.242 234 V C 2.640 178.531 176.094 -0.338 0.000 1.035 234 V CA 1.388 63.577 62.300 -0.184 0.000 1.013 234 V CB -0.517 31.224 31.823 -0.137 0.000 0.652 234 V HN 0.135 nan 8.190 nan 0.000 0.452 235 I N -0.036 120.251 120.570 -0.472 0.000 2.236 235 I HA -0.283 3.840 4.170 -0.079 0.000 0.249 235 I C 1.723 177.443 176.117 -0.661 0.000 1.102 235 I CA 1.852 62.657 61.300 -0.826 0.000 1.365 235 I CB -0.158 37.537 38.000 -0.508 0.000 1.051 235 I HN 0.290 nan 8.210 nan 0.000 0.420 236 L N -0.211 120.757 121.223 -0.425 0.000 2.808 236 L HA 0.374 4.667 4.340 -0.079 0.000 0.246 236 L C 0.937 177.676 176.870 -0.219 0.000 1.153 236 L CA -0.182 54.457 54.840 -0.336 0.000 0.956 236 L CB 0.167 41.985 42.059 -0.401 0.000 1.270 236 L HN 0.241 nan 8.230 nan 0.000 0.528 237 G N 2.643 111.331 108.800 -0.188 0.000 2.274 237 G HA2 -0.282 3.631 3.960 -0.079 0.000 0.251 237 G HA3 -0.282 3.631 3.960 -0.079 0.000 0.251 237 G C 0.471 175.327 174.900 -0.073 0.000 0.836 237 G CA 0.908 45.950 45.100 -0.097 0.000 1.246 237 G HN 0.584 nan 8.290 nan 0.000 0.355 238 M N 0.597 120.167 119.600 -0.050 0.000 2.231 238 M HA 0.526 4.959 4.480 -0.079 0.000 0.347 238 M C 0.729 177.016 176.300 -0.023 0.000 0.901 238 M CA 0.725 55.986 55.300 -0.066 0.000 1.064 238 M CB 1.142 33.657 32.600 -0.142 0.000 1.861 238 M HN 2.172 nan 8.290 nan 0.000 0.638 239 G N 2.286 111.128 108.800 0.071 0.000 3.233 239 G HA2 -0.010 3.903 3.960 -0.079 0.000 0.686 239 G HA3 -0.010 3.903 3.960 -0.079 0.000 0.686 239 G C -1.310 173.616 174.900 0.044 0.000 1.153 239 G CA -0.417 44.697 45.100 0.023 0.000 0.853 239 G HN 0.793 nan 8.290 nan 0.000 0.582 240 Y N -0.222 120.066 120.300 -0.020 0.000 2.665 240 Y HA 0.899 5.401 4.550 -0.080 0.000 0.336 240 Y C 0.133 176.027 175.900 -0.009 0.000 1.085 240 Y CA -1.058 57.039 58.100 -0.006 0.000 1.096 240 Y CB 1.385 39.844 38.460 -0.002 0.000 1.301 240 Y HN 0.835 nan 8.280 nan 0.000 0.493 241 K N -1.093 119.375 120.400 0.113 0.000 2.213 241 K HA 0.384 4.656 4.320 -0.079 0.000 0.254 241 K C 0.348 177.009 176.600 0.101 0.000 1.062 241 K CA -0.681 55.623 56.287 0.028 0.000 0.884 241 K CB 1.143 33.645 32.500 0.003 0.000 1.437 241 K HN 0.547 nan 8.250 nan 0.000 0.464 242 E N 1.408 121.602 120.200 -0.010 0.000 2.097 242 E HA -0.262 4.041 4.350 -0.079 0.000 0.196 242 E C 1.038 177.703 176.600 0.109 0.000 1.000 242 E CA 1.736 58.043 56.400 -0.156 0.000 0.804 242 E CB -0.733 28.860 29.700 -0.178 0.000 0.740 242 E HN 0.748 nan 8.360 nan 0.000 0.454 243 N N 2.042 120.843 118.700 0.168 0.000 2.666 243 N HA -0.098 4.595 4.740 -0.079 0.000 0.194 243 N C 1.548 177.195 175.510 0.228 0.000 1.220 243 N CA 0.638 53.814 53.050 0.209 0.000 0.928 243 N CB -0.228 38.367 38.487 0.179 0.000 0.997 243 N HN 0.132 nan 8.380 nan 0.000 0.447 244 V N 0.290 120.332 119.914 0.214 0.000 2.759 244 V HA -0.146 3.927 4.120 -0.079 0.000 0.256 244 V C 0.669 176.908 176.094 0.241 0.000 1.080 244 V CA 1.748 64.175 62.300 0.212 0.000 1.101 244 V CB -0.390 31.526 31.823 0.155 0.000 0.698 244 V HN 0.102 nan 8.190 nan 0.000 0.477 245 D N -0.444 120.104 120.400 0.246 0.000 2.349 245 D HA 0.085 4.678 4.640 -0.079 0.000 0.215 245 D C 1.866 178.288 176.300 0.204 0.000 1.016 245 D CA 0.374 54.511 54.000 0.229 0.000 0.870 245 D CB 0.145 41.109 40.800 0.273 0.000 0.917 245 D HN 0.378 nan 8.370 nan 0.000 0.524 246 I N 0.016 120.724 120.570 0.229 0.000 2.500 246 I HA -0.148 3.975 4.170 -0.079 0.000 0.252 246 I C 2.224 178.466 176.117 0.209 0.000 1.142 246 I CA 0.529 61.938 61.300 0.183 0.000 1.451 246 I CB -0.608 37.495 38.000 0.172 0.000 1.093 246 I HN 0.275 nan 8.210 nan 0.000 0.430 247 W N 2.445 123.819 121.300 0.124 0.000 2.333 247 W HA -0.249 4.365 4.660 -0.077 0.000 0.316 247 W C 2.511 179.134 176.519 0.174 0.000 1.215 247 W CA 2.083 59.516 57.345 0.146 0.000 1.278 247 W CB -0.272 29.275 29.460 0.144 0.000 1.154 247 W HN 0.103 nan 8.180 nan 0.000 0.486 248 S N 0.923 116.863 115.700 0.401 0.000 2.368 248 S HA -0.196 4.227 4.470 -0.079 0.000 0.225 248 S C 1.855 176.557 174.600 0.169 0.000 1.030 248 S CA 1.680 60.084 58.200 0.339 0.000 0.999 248 S CB -1.005 62.367 63.200 0.286 0.000 0.844 248 S HN 0.146 nan 8.310 nan 0.000 0.459 249 V N 1.948 121.915 119.914 0.088 0.000 2.332 249 V HA -0.172 3.901 4.120 -0.079 0.000 0.248 249 V C 2.595 178.686 176.094 -0.005 0.000 1.055 249 V CA 2.024 64.336 62.300 0.020 0.000 1.038 249 V CB -1.437 30.390 31.823 0.007 0.000 0.651 249 V HN 0.629 nan 8.190 nan 0.000 0.450 250 G N -2.160 106.612 108.800 -0.046 0.000 2.572 250 G HA2 -0.183 3.729 3.960 -0.079 0.000 0.216 250 G HA3 -0.183 3.729 3.960 -0.079 0.000 0.216 250 G C 1.557 176.378 174.900 -0.131 0.000 1.133 250 G CA 0.988 46.013 45.100 -0.126 0.000 0.791 250 G HN 0.547 nan 8.290 nan 0.000 0.538 251 C N 0.048 119.303 119.300 -0.074 0.000 2.485 251 C HA 0.259 4.671 4.460 -0.079 0.000 0.278 251 C C 2.733 177.807 174.990 0.140 0.000 1.356 251 C CA -0.082 58.939 59.018 0.005 0.000 1.747 251 C CB -0.677 27.156 27.740 0.154 0.000 2.001 251 C HN 0.463 nan 8.230 nan 0.000 0.501 252 I N 0.774 121.448 120.570 0.173 0.000 2.133 252 I HA -0.270 3.853 4.170 -0.079 0.000 0.238 252 I C 2.679 178.812 176.117 0.028 0.000 1.074 252 I CA 1.758 63.125 61.300 0.111 0.000 1.342 252 I CB -0.561 37.447 38.000 0.013 0.000 1.053 252 I HN 0.333 nan 8.210 nan 0.000 0.404 253 M N 1.124 120.715 119.600 -0.014 0.000 2.082 253 M HA -0.196 4.237 4.480 -0.079 0.000 0.258 253 M C 2.220 178.465 176.300 -0.091 0.000 1.069 253 M CA 2.522 57.792 55.300 -0.050 0.000 1.102 253 M CB -0.639 31.914 32.600 -0.079 0.000 1.336 253 M HN 0.280 nan 8.290 nan 0.000 0.404 254 G N -0.331 108.412 108.800 -0.094 0.000 2.440 254 G HA2 -0.286 3.626 3.960 -0.079 0.000 0.218 254 G HA3 -0.286 3.626 3.960 -0.079 0.000 0.218 254 G C 1.355 176.281 174.900 0.044 0.000 1.154 254 G CA 1.171 46.269 45.100 -0.003 0.000 0.767 254 G HN 0.689 nan 8.290 nan 0.000 0.552 255 E N -0.470 119.720 120.200 -0.016 0.000 2.268 255 E HA -0.002 4.300 4.350 -0.079 0.000 0.195 255 E C 2.478 178.990 176.600 -0.145 0.000 0.995 255 E CA 0.329 56.700 56.400 -0.049 0.000 0.836 255 E CB -0.111 29.615 29.700 0.042 0.000 0.763 255 E HN 0.474 nan 8.360 nan 0.000 0.491 256 M N -0.411 119.107 119.600 -0.137 0.000 2.254 256 M HA -0.129 4.304 4.480 -0.079 0.000 0.265 256 M C 2.075 178.111 176.300 -0.439 0.000 1.066 256 M CA 0.797 55.974 55.300 -0.205 0.000 1.123 256 M CB 0.273 32.836 32.600 -0.062 0.000 1.388 256 M HN 0.032 nan 8.290 nan 0.000 0.425 257 V N -0.431 119.287 119.914 -0.327 0.000 2.302 257 V HA -0.161 3.912 4.120 -0.079 0.000 0.243 257 V C 2.272 178.103 176.094 -0.438 0.000 1.036 257 V CA 1.622 63.701 62.300 -0.370 0.000 1.020 257 V CB -0.545 31.134 31.823 -0.239 0.000 0.657 257 V HN 0.407 nan 8.190 nan 0.000 0.453 258 R N -1.561 118.770 120.500 -0.282 0.000 2.173 258 R HA 0.003 4.296 4.340 -0.079 0.000 0.208 258 R C 0.317 176.521 176.300 -0.159 0.000 1.035 258 R CA 0.253 56.235 56.100 -0.196 0.000 1.004 258 R CB 0.122 30.327 30.300 -0.158 0.000 0.917 258 R HN 0.637 nan 8.270 nan 0.000 0.462 259 H N -0.725 118.317 119.070 -0.047 0.000 2.677 259 H HA -0.177 4.332 4.556 -0.078 0.000 0.321 259 H C -0.777 174.517 175.328 -0.056 0.000 1.171 259 H CA 1.093 57.116 56.048 -0.041 0.000 1.139 259 H CB -1.254 28.484 29.762 -0.039 0.000 1.515 259 H HN 0.104 nan 8.280 nan 0.000 0.423 260 K N 0.038 120.423 120.400 -0.026 0.000 2.569 260 K HA 0.413 4.686 4.320 -0.079 0.000 0.259 260 K C -0.453 176.069 176.600 -0.130 0.000 0.932 260 K CA -0.615 55.626 56.287 -0.076 0.000 0.833 260 K CB 1.807 34.236 32.500 -0.119 0.000 1.340 260 K HN 0.141 nan 8.250 nan 0.000 0.429 261 I N 5.592 126.073 120.570 -0.147 0.000 2.741 261 I HA -0.125 3.998 4.170 -0.079 0.000 0.288 261 I C 1.107 176.988 176.117 -0.393 0.000 1.192 261 I CA -0.105 61.050 61.300 -0.242 0.000 1.426 261 I CB 0.276 38.079 38.000 -0.327 0.000 1.367 261 I HN 0.596 nan 8.210 nan 0.000 0.563 262 L N 7.320 128.223 121.223 -0.533 0.000 1.971 262 L HA -0.158 4.135 4.340 -0.079 0.000 0.215 262 L C 0.696 176.960 176.870 -1.011 0.000 1.072 262 L CA 2.021 56.295 54.840 -0.943 0.000 0.758 262 L CB -0.521 40.718 42.059 -1.365 0.000 0.889 262 L HN 0.451 nan 8.230 nan 0.000 0.433 263 F N -0.651 119.174 119.950 -0.209 0.000 2.389 263 F HA 0.372 4.851 4.527 -0.080 0.000 0.327 263 F C -2.179 173.431 175.800 -0.318 0.000 1.204 263 F CA -3.003 54.897 58.000 -0.167 0.000 1.209 263 F CB -0.463 38.539 39.000 0.004 0.000 1.460 263 F HN -0.088 nan 8.300 nan 0.000 0.537 264 P HA 0.209 nan 4.420 nan 0.000 0.273 264 P C 0.344 177.530 177.300 -0.190 0.000 1.319 264 P CA 0.200 62.921 63.100 -0.632 0.000 0.885 264 P CB 0.906 32.352 31.700 -0.424 0.000 1.015 265 G N 2.818 111.655 108.800 0.061 0.000 2.513 265 G HA2 0.254 4.167 3.960 -0.079 0.000 0.317 265 G HA3 0.254 4.167 3.960 -0.079 0.000 0.317 265 G C 0.699 175.765 174.900 0.277 0.000 1.277 265 G CA -0.651 44.579 45.100 0.217 0.000 0.955 265 G HN 0.196 nan 8.290 nan 0.000 0.484 266 R N 0.106 120.706 120.500 0.167 0.000 2.080 266 R HA -0.035 4.258 4.340 -0.079 0.000 0.236 266 R C 0.570 176.929 176.300 0.097 0.000 1.137 266 R CA 2.058 58.231 56.100 0.122 0.000 0.943 266 R CB -0.025 30.324 30.300 0.082 0.000 0.846 266 R HN 0.794 nan 8.270 nan 0.000 0.431 267 D N -3.442 117.023 120.400 0.109 0.000 2.652 267 D HA 0.005 4.598 4.640 -0.079 0.000 0.285 267 D C 0.253 176.665 176.300 0.188 0.000 1.173 267 D CA -0.696 53.341 54.000 0.060 0.000 0.981 267 D CB -0.035 40.781 40.800 0.027 0.000 1.440 267 D HN -0.214 nan 8.370 nan 0.000 0.485 268 Y N 0.133 120.480 120.300 0.079 0.000 2.315 268 Y HA -0.098 4.405 4.550 -0.078 0.000 0.288 268 Y C 2.189 178.178 175.900 0.147 0.000 1.154 268 Y CA 0.374 58.529 58.100 0.092 0.000 1.229 268 Y CB -0.420 38.057 38.460 0.028 0.000 0.980 268 Y HN 0.328 nan 8.280 nan 0.000 0.540 269 I N -0.279 120.458 120.570 0.279 0.000 2.163 269 I HA -0.271 3.852 4.170 -0.079 0.000 0.240 269 I C 2.257 178.553 176.117 0.298 0.000 1.081 269 I CA 1.841 63.308 61.300 0.278 0.000 1.353 269 I CB -1.111 36.991 38.000 0.170 0.000 1.054 269 I HN 0.143 nan 8.210 nan 0.000 0.407 270 D N 0.489 121.023 120.400 0.222 0.000 2.117 270 D HA -0.197 4.396 4.640 -0.079 0.000 0.198 270 D C 2.225 178.638 176.300 0.190 0.000 0.982 270 D CA 1.242 55.349 54.000 0.179 0.000 0.828 270 D CB -0.029 40.853 40.800 0.137 0.000 0.967 270 D HN 0.229 nan 8.370 nan 0.000 0.464 271 Q N -0.650 119.296 119.800 0.244 0.000 2.077 271 Q HA -0.187 4.106 4.340 -0.079 0.000 0.206 271 Q C 2.111 178.236 176.000 0.208 0.000 0.989 271 Q CA 1.397 57.352 55.803 0.253 0.000 0.853 271 Q CB -0.487 28.454 28.738 0.338 0.000 0.907 271 Q HN 0.573 nan 8.270 nan 0.000 0.418 272 W N 1.334 122.671 121.300 0.062 0.000 2.358 272 W HA -0.213 4.400 4.660 -0.079 0.000 0.303 272 W C 1.335 177.840 176.519 -0.024 0.000 1.208 272 W CA 1.176 58.517 57.345 -0.006 0.000 1.274 272 W CB -0.201 29.294 29.460 0.060 0.000 1.138 272 W HN 0.237 nan 8.180 nan 0.000 0.515 273 N N 0.893 119.623 118.700 0.050 0.000 2.137 273 N HA -0.206 4.487 4.740 -0.079 0.000 0.190 273 N C 1.600 176.988 175.510 -0.204 0.000 1.017 273 N CA 1.820 54.825 53.050 -0.075 0.000 0.859 273 N CB -0.648 37.874 38.487 0.059 0.000 1.002 273 N HN 0.279 nan 8.380 nan 0.000 0.428 274 K N 0.305 120.637 120.400 -0.113 0.000 2.167 274 K HA 0.065 4.338 4.320 -0.079 0.000 0.203 274 K C 1.994 178.508 176.600 -0.142 0.000 1.052 274 K CA 0.297 56.537 56.287 -0.079 0.000 0.956 274 K CB -0.083 32.463 32.500 0.076 0.000 0.735 274 K HN 0.015 nan 8.250 nan 0.000 0.451 275 V N 2.559 122.250 119.914 -0.372 0.000 2.261 275 V HA -0.250 3.822 4.120 -0.079 0.000 0.246 275 V C 2.368 178.154 176.094 -0.512 0.000 1.047 275 V CA 2.009 63.932 62.300 -0.628 0.000 1.015 275 V CB -0.512 30.870 31.823 -0.735 0.000 0.642 275 V HN 0.332 nan 8.190 nan 0.000 0.446 276 I N -1.575 118.572 120.570 -0.705 0.000 2.500 276 I HA -0.069 4.054 4.170 -0.079 0.000 0.252 276 I C 2.141 177.895 176.117 -0.605 0.000 1.142 276 I CA 1.522 62.445 61.300 -0.629 0.000 1.451 276 I CB -0.652 36.919 38.000 -0.716 0.000 1.093 276 I HN 0.243 nan 8.210 nan 0.000 0.430 277 E N 0.576 120.306 120.200 -0.783 0.000 2.510 277 E HA -0.172 4.130 4.350 -0.079 0.000 0.202 277 E C 1.485 177.735 176.600 -0.583 0.000 1.072 277 E CA 0.775 56.521 56.400 -1.089 0.000 0.883 277 E CB 0.136 29.419 29.700 -0.694 0.000 0.818 277 E HN 0.732 nan 8.360 nan 0.000 0.548 278 Q N -1.819 117.754 119.800 -0.378 0.000 2.521 278 Q HA 0.132 4.425 4.340 -0.079 0.000 0.215 278 Q C 1.783 177.653 176.000 -0.217 0.000 0.750 278 Q CA -0.119 55.541 55.803 -0.238 0.000 0.945 278 Q CB 0.335 28.989 28.738 -0.139 0.000 1.320 278 Q HN 0.195 nan 8.270 nan 0.000 0.501 279 L N 0.606 121.712 121.223 -0.194 0.000 2.446 279 L HA 0.286 4.579 4.340 -0.079 0.000 0.219 279 L C 0.825 177.616 176.870 -0.131 0.000 1.116 279 L CA 0.602 55.347 54.840 -0.159 0.000 0.844 279 L CB 0.022 42.041 42.059 -0.067 0.000 0.970 279 L HN 0.339 nan 8.230 nan 0.000 0.457 280 G N 0.124 108.831 108.800 -0.156 0.000 2.699 280 G HA2 -0.196 3.717 3.960 -0.079 0.000 0.686 280 G HA3 -0.196 3.717 3.960 -0.079 0.000 0.686 280 G C -0.229 174.609 174.900 -0.104 0.000 1.301 280 G CA -0.738 44.319 45.100 -0.072 0.000 0.816 280 G HN -0.043 nan 8.290 nan 0.000 0.595 281 T N 3.855 118.395 114.554 -0.023 0.000 2.905 281 T HA 0.397 4.700 4.350 -0.079 0.000 0.299 281 T C -1.238 173.450 174.700 -0.021 0.000 1.024 281 T CA 0.538 62.629 62.100 -0.016 0.000 1.151 281 T CB 0.609 69.502 68.868 0.043 0.000 0.987 281 T HN 0.678 nan 8.240 nan 0.000 0.535 282 P HA 0.097 nan 4.420 nan 0.000 0.267 282 P C 0.590 177.936 177.300 0.076 0.000 1.200 282 P CA -0.588 62.483 63.100 -0.047 0.000 0.772 282 P CB 0.117 31.688 31.700 -0.214 0.000 0.855 283 C N 2.001 121.350 119.300 0.080 0.000 2.775 283 C HA 0.112 4.525 4.460 -0.079 0.000 0.391 283 C C -0.626 174.448 174.990 0.139 0.000 1.295 283 C CA -1.147 57.931 59.018 0.099 0.000 2.119 283 C CB -1.444 26.350 27.740 0.090 0.000 2.705 283 C HN 0.449 nan 8.230 nan 0.000 0.710 284 P HA -0.278 nan 4.420 nan 0.000 0.219 284 P C 1.612 178.977 177.300 0.109 0.000 1.159 284 P CA 2.731 65.886 63.100 0.092 0.000 0.944 284 P CB -0.221 31.517 31.700 0.064 0.000 0.792 285 E N -0.836 119.429 120.200 0.108 0.000 2.268 285 E HA -0.191 4.112 4.350 -0.079 0.000 0.195 285 E C 2.094 178.765 176.600 0.117 0.000 0.995 285 E CA 0.897 57.352 56.400 0.093 0.000 0.836 285 E CB -1.283 28.463 29.700 0.076 0.000 0.763 285 E HN 0.282 nan 8.360 nan 0.000 0.491 286 F N 1.486 121.459 119.950 0.038 0.000 2.075 286 F HA -0.102 4.378 4.527 -0.078 0.000 0.297 286 F C 2.421 178.235 175.800 0.024 0.000 1.113 286 F CA 1.631 59.654 58.000 0.039 0.000 1.218 286 F CB -0.226 38.812 39.000 0.064 0.000 0.984 286 F HN -0.099 nan 8.300 nan 0.000 0.472 287 M N 0.731 120.416 119.600 0.141 0.000 2.144 287 M HA -0.229 4.204 4.480 -0.079 0.000 0.260 287 M C 2.041 178.289 176.300 -0.086 0.000 1.067 287 M CA 1.551 56.858 55.300 0.013 0.000 1.095 287 M CB -0.624 32.041 32.600 0.108 0.000 1.365 287 M HN -0.020 nan 8.290 nan 0.000 0.406 288 K N 0.112 120.485 120.400 -0.046 0.000 2.585 288 K HA -0.138 4.134 4.320 -0.079 0.000 0.194 288 K C 0.726 177.267 176.600 -0.097 0.000 1.037 288 K CA 0.897 57.153 56.287 -0.051 0.000 0.964 288 K CB 0.060 32.552 32.500 -0.013 0.000 0.787 288 K HN 0.391 nan 8.250 nan 0.000 0.488 289 K N -0.224 120.066 120.400 -0.184 0.000 2.355 289 K HA 0.183 4.456 4.320 -0.079 0.000 0.198 289 K C 0.183 176.635 176.600 -0.246 0.000 1.039 289 K CA -0.163 55.995 56.287 -0.216 0.000 1.075 289 K CB 0.606 32.942 32.500 -0.273 0.000 0.870 289 K HN -0.008 nan 8.250 nan 0.000 0.540 290 L N 1.959 123.025 121.223 -0.261 0.000 2.371 290 L HA 0.143 4.435 4.340 -0.079 0.000 0.272 290 L C 0.382 177.173 176.870 -0.131 0.000 1.124 290 L CA -0.661 54.047 54.840 -0.220 0.000 0.816 290 L CB 0.666 42.594 42.059 -0.219 0.000 1.129 290 L HN 0.013 nan 8.230 nan 0.000 0.448 291 Q N 4.203 123.936 119.800 -0.111 0.000 2.330 291 Q HA 0.024 4.317 4.340 -0.079 0.000 0.279 291 Q C -1.635 174.332 176.000 -0.055 0.000 1.024 291 Q CA -0.910 54.849 55.803 -0.074 0.000 0.900 291 Q CB 0.799 29.497 28.738 -0.065 0.000 1.221 291 Q HN 0.207 nan 8.270 nan 0.000 0.396 292 P HA -0.288 nan 4.420 nan 0.000 0.219 292 P C 0.789 178.081 177.300 -0.014 0.000 1.158 292 P CA 2.629 65.714 63.100 -0.025 0.000 0.895 292 P CB -0.051 31.637 31.700 -0.020 0.000 0.792 293 T N -3.704 110.842 114.554 -0.013 0.000 2.857 293 T HA -0.054 4.248 4.350 -0.079 0.000 0.266 293 T C 1.847 176.558 174.700 0.019 0.000 1.048 293 T CA 1.098 63.199 62.100 0.002 0.000 1.139 293 T CB -1.332 67.531 68.868 -0.009 0.000 0.874 293 T HN -0.090 nan 8.240 nan 0.000 0.455 294 V N 1.510 121.421 119.914 -0.005 0.000 2.379 294 V HA -0.027 4.046 4.120 -0.079 0.000 0.245 294 V C 2.985 179.090 176.094 0.020 0.000 1.044 294 V CA 1.420 63.726 62.300 0.009 0.000 1.036 294 V CB -0.714 31.073 31.823 -0.061 0.000 0.664 294 V HN 0.409 nan 8.190 nan 0.000 0.453 295 R N 0.791 121.275 120.500 -0.028 0.000 2.103 295 R HA -0.265 4.028 4.340 -0.079 0.000 0.242 295 R C 2.139 178.441 176.300 0.004 0.000 1.142 295 R CA 2.425 58.506 56.100 -0.031 0.000 0.960 295 R CB -0.539 29.735 30.300 -0.044 0.000 0.858 295 R HN 0.708 nan 8.270 nan 0.000 0.439 296 N N -0.378 118.337 118.700 0.026 0.000 2.106 296 N HA -0.244 4.448 4.740 -0.079 0.000 0.188 296 N C 1.898 177.451 175.510 0.072 0.000 1.029 296 N CA 1.497 54.571 53.050 0.041 0.000 0.848 296 N CB -0.485 38.026 38.487 0.040 0.000 1.007 296 N HN 0.297 nan 8.380 nan 0.000 0.423 297 Y N 0.984 121.278 120.300 -0.010 0.000 2.053 297 Y HA -0.217 4.286 4.550 -0.079 0.000 0.277 297 Y C 2.109 178.031 175.900 0.037 0.000 1.159 297 Y CA 1.959 60.062 58.100 0.004 0.000 1.125 297 Y CB -0.851 37.595 38.460 -0.023 0.000 0.969 297 Y HN -0.007 nan 8.280 nan 0.000 0.492 298 V N 0.878 120.611 119.914 -0.302 0.000 2.282 298 V HA -0.352 3.721 4.120 -0.079 0.000 0.249 298 V C 2.373 178.427 176.094 -0.067 0.000 1.057 298 V CA 2.437 64.578 62.300 -0.265 0.000 1.032 298 V CB -0.785 30.972 31.823 -0.110 0.000 0.645 298 V HN 0.458 nan 8.190 nan 0.000 0.447 299 E N 0.467 120.655 120.200 -0.021 0.000 2.118 299 E HA -0.178 4.125 4.350 -0.079 0.000 0.195 299 E C 1.438 178.036 176.600 -0.002 0.000 0.992 299 E CA 1.293 57.701 56.400 0.013 0.000 0.804 299 E CB -0.102 29.610 29.700 0.020 0.000 0.741 299 E HN 0.678 nan 8.360 nan 0.000 0.458 300 N N 0.951 119.638 118.700 -0.023 0.000 2.313 300 N HA 0.011 4.704 4.740 -0.079 0.000 0.207 300 N C -0.203 175.289 175.510 -0.029 0.000 1.141 300 N CA 0.178 53.221 53.050 -0.013 0.000 0.830 300 N CB 0.328 38.823 38.487 0.013 0.000 1.008 300 N HN -0.033 nan 8.380 nan 0.000 0.481 301 R N 1.654 122.117 120.500 -0.062 0.000 2.490 301 R HA 0.265 4.558 4.340 -0.079 0.000 0.280 301 R C -2.188 174.108 176.300 -0.006 0.000 1.077 301 R CA -1.471 54.609 56.100 -0.033 0.000 1.065 301 R CB -0.248 30.041 30.300 -0.019 0.000 1.003 301 R HN -0.009 nan 8.270 nan 0.000 0.470 302 P HA -0.038 nan 4.420 nan 0.000 0.261 302 P C -0.529 176.676 177.300 -0.158 0.000 1.173 302 P CA 0.388 63.427 63.100 -0.101 0.000 0.760 302 P CB 0.350 31.977 31.700 -0.121 0.000 0.783 303 K N 2.549 122.829 120.400 -0.201 0.000 2.219 303 K HA 0.408 4.681 4.320 -0.079 0.000 0.258 303 K C -0.572 175.805 176.600 -0.371 0.000 1.008 303 K CA 0.400 56.593 56.287 -0.157 0.000 0.928 303 K CB 0.263 32.710 32.500 -0.089 0.000 0.983 303 K HN 0.380 nan 8.250 nan 0.000 0.484 304 Y N -0.956 119.305 120.300 -0.064 0.000 2.442 304 Y HA 0.316 4.819 4.550 -0.079 0.000 0.330 304 Y C 0.343 176.202 175.900 -0.068 0.000 1.100 304 Y CA -0.894 57.162 58.100 -0.073 0.000 1.034 304 Y CB 2.076 40.473 38.460 -0.105 0.000 1.285 304 Y HN 0.645 nan 8.280 nan 0.000 0.440 305 A N 2.532 125.406 122.820 0.091 0.000 2.016 305 A HA 0.415 4.688 4.320 -0.079 0.000 0.217 305 A C 1.311 178.911 177.584 0.027 0.000 1.162 305 A CA 0.955 53.017 52.037 0.043 0.000 0.662 305 A CB -0.918 18.095 19.000 0.022 0.000 0.812 305 A HN 1.610 nan 8.150 nan 0.000 0.450 306 G N -0.943 107.885 108.800 0.047 0.000 2.881 306 G HA2 -0.149 3.764 3.960 -0.079 0.000 0.681 306 G HA3 -0.149 3.764 3.960 -0.079 0.000 0.681 306 G C -0.175 174.681 174.900 -0.073 0.000 1.567 306 G CA -0.214 44.864 45.100 -0.038 0.000 1.013 306 G HN 0.852 nan 8.290 nan 0.000 0.580 307 L N 0.863 122.014 121.223 -0.120 0.000 2.483 307 L HA 0.400 4.692 4.340 -0.079 0.000 0.275 307 L C 1.701 178.471 176.870 -0.167 0.000 1.220 307 L CA 0.036 54.799 54.840 -0.129 0.000 0.833 307 L CB -0.081 41.885 42.059 -0.156 0.000 1.102 307 L HN 0.965 nan 8.230 nan 0.000 0.490 308 T N -2.487 112.007 114.554 -0.099 0.000 2.847 308 T HA 0.292 4.595 4.350 -0.079 0.000 0.279 308 T C 0.939 175.598 174.700 -0.069 0.000 0.984 308 T CA -0.462 61.602 62.100 -0.060 0.000 0.988 308 T CB 0.717 69.614 68.868 0.048 0.000 1.040 308 T HN 0.339 nan 8.240 nan 0.000 0.528 309 F N 1.217 121.218 119.950 0.086 0.000 2.134 309 F HA 0.116 4.600 4.527 -0.071 0.000 0.299 309 F C -0.577 175.331 175.800 0.179 0.000 1.097 309 F CA 0.900 58.999 58.000 0.164 0.000 1.264 309 F CB -1.707 37.377 39.000 0.139 0.000 1.001 309 F HN 0.471 nan 8.300 nan 0.000 0.479 310 P HA -0.186 nan 4.420 nan 0.000 0.216 310 P C 1.385 178.760 177.300 0.125 0.000 1.150 310 P CA 1.550 64.763 63.100 0.190 0.000 0.837 310 P CB -0.004 31.770 31.700 0.124 0.000 0.786 311 K N -0.758 119.676 120.400 0.057 0.000 2.103 311 K HA 0.032 4.305 4.320 -0.079 0.000 0.204 311 K C 2.127 178.676 176.600 -0.086 0.000 1.052 311 K CA 0.925 57.203 56.287 -0.014 0.000 0.945 311 K CB -1.014 31.463 32.500 -0.038 0.000 0.722 311 K HN 0.257 nan 8.250 nan 0.000 0.443 312 L N -0.726 120.420 121.223 -0.130 0.000 2.072 312 L HA -0.057 4.236 4.340 -0.079 0.000 0.205 312 L C 0.353 176.889 176.870 -0.557 0.000 1.079 312 L CA 0.973 55.591 54.840 -0.370 0.000 0.752 312 L CB 0.039 41.841 42.059 -0.428 0.000 0.906 312 L HN -0.024 nan 8.230 nan 0.000 0.436 313 F N -0.773 119.195 119.950 0.029 0.000 2.660 313 F HA 0.367 4.850 4.527 -0.074 0.000 0.352 313 F C -2.199 173.677 175.800 0.126 0.000 1.257 313 F CA -2.304 55.728 58.000 0.054 0.000 1.200 313 F CB 0.250 39.337 39.000 0.144 0.000 1.473 313 F HN -0.205 nan 8.300 nan 0.000 0.561 314 P HA 0.026 nan 4.420 nan 0.000 0.280 314 P C 0.626 178.077 177.300 0.252 0.000 1.278 314 P CA 0.031 63.223 63.100 0.153 0.000 0.787 314 P CB 1.046 32.780 31.700 0.056 0.000 1.163 315 D N -0.902 119.621 120.400 0.205 0.000 2.194 315 D HA -0.076 4.517 4.640 -0.079 0.000 0.204 315 D C 1.782 178.204 176.300 0.202 0.000 0.964 315 D CA 1.084 55.231 54.000 0.244 0.000 0.846 315 D CB -0.158 40.731 40.800 0.148 0.000 0.962 315 D HN 0.275 nan 8.370 nan 0.000 0.490 316 S N 1.479 117.249 115.700 0.116 0.000 2.389 316 S HA -0.192 4.231 4.470 -0.079 0.000 0.231 316 S C 2.119 176.753 174.600 0.056 0.000 1.052 316 S CA 0.923 59.165 58.200 0.070 0.000 1.053 316 S CB -0.461 62.758 63.200 0.032 0.000 0.886 316 S HN 0.302 nan 8.310 nan 0.000 0.456 317 L N -0.606 120.624 121.223 0.012 0.000 2.552 317 L HA 0.214 4.507 4.340 -0.079 0.000 0.227 317 L C -0.221 176.530 176.870 -0.198 0.000 1.146 317 L CA 0.180 54.944 54.840 -0.126 0.000 0.858 317 L CB -0.181 41.722 42.059 -0.260 0.000 0.969 317 L HN 0.163 nan 8.230 nan 0.000 0.451 318 F N 0.456 120.465 119.950 0.098 0.000 2.436 318 F HA 0.385 4.872 4.527 -0.068 0.000 0.340 318 F C -1.707 174.162 175.800 0.114 0.000 1.113 318 F CA -3.126 54.947 58.000 0.121 0.000 1.022 318 F CB 0.479 39.560 39.000 0.135 0.000 1.128 318 F HN -0.248 nan 8.300 nan 0.000 0.466 319 P HA 0.105 nan 4.420 nan 0.000 0.257 319 P C -0.483 176.989 177.300 0.286 0.000 1.162 319 P CA 0.385 63.636 63.100 0.251 0.000 0.762 319 P CB 0.379 32.196 31.700 0.196 0.000 0.753 320 A N 2.825 125.760 122.820 0.193 0.000 3.019 320 A HA 0.203 4.475 4.320 -0.079 0.000 0.202 320 A C 0.761 178.407 177.584 0.105 0.000 0.924 320 A CA -0.324 51.802 52.037 0.149 0.000 1.156 320 A CB -0.027 19.059 19.000 0.143 0.000 1.265 320 A HN 0.451 nan 8.150 nan 0.000 0.526 321 D N -0.512 119.949 120.400 0.103 0.000 2.431 321 D HA 0.120 4.713 4.640 -0.079 0.000 0.235 321 D C 1.121 177.464 176.300 0.072 0.000 0.980 321 D CA 0.982 55.027 54.000 0.076 0.000 0.912 321 D CB -0.464 40.375 40.800 0.066 0.000 1.056 321 D HN 0.205 nan 8.370 nan 0.000 0.494 322 S N -0.498 115.256 115.700 0.090 0.000 2.593 322 S HA 0.114 4.537 4.470 -0.079 0.000 0.269 322 S C 1.038 175.695 174.600 0.094 0.000 1.334 322 S CA -0.356 57.899 58.200 0.092 0.000 1.015 322 S CB 1.403 64.673 63.200 0.117 0.000 0.912 322 S HN 0.086 nan 8.310 nan 0.000 0.541 323 E N 1.017 121.266 120.200 0.083 0.000 2.107 323 E HA -0.109 4.194 4.350 -0.079 0.000 0.191 323 E C 1.833 178.476 176.600 0.072 0.000 0.982 323 E CA 1.334 57.770 56.400 0.061 0.000 0.809 323 E CB -0.317 29.409 29.700 0.042 0.000 0.756 323 E HN 0.800 nan 8.360 nan 0.000 0.459 324 H N 0.406 119.483 119.070 0.012 0.000 2.265 324 H HA -0.173 4.341 4.556 -0.070 0.000 0.293 324 H C 1.669 177.016 175.328 0.032 0.000 1.089 324 H CA 2.059 58.115 56.048 0.013 0.000 1.244 324 H CB -0.005 29.771 29.762 0.023 0.000 1.355 324 H HN 0.140 nan 8.280 nan 0.000 0.485 325 N N 0.783 119.621 118.700 0.230 0.000 2.061 325 N HA -0.138 4.555 4.740 -0.079 0.000 0.193 325 N C 2.078 177.627 175.510 0.066 0.000 1.030 325 N CA 1.293 54.478 53.050 0.226 0.000 0.856 325 N CB -0.299 38.337 38.487 0.249 0.000 1.023 325 N HN 0.441 nan 8.380 nan 0.000 0.424 326 K N 0.152 120.571 120.400 0.031 0.000 2.032 326 K HA -0.142 4.131 4.320 -0.079 0.000 0.209 326 K C 1.961 178.487 176.600 -0.124 0.000 1.048 326 K CA 0.923 57.189 56.287 -0.035 0.000 0.927 326 K CB -0.406 32.088 32.500 -0.010 0.000 0.712 326 K HN 0.090 nan 8.250 nan 0.000 0.441 327 L N 1.857 123.002 121.223 -0.130 0.000 2.046 327 L HA -0.187 4.106 4.340 -0.079 0.000 0.208 327 L C 1.920 178.645 176.870 -0.241 0.000 1.077 327 L CA 1.855 56.592 54.840 -0.172 0.000 0.747 327 L CB -0.206 41.754 42.059 -0.165 0.000 0.896 327 L HN 0.001 nan 8.230 nan 0.000 0.432 328 K N -0.145 120.061 120.400 -0.324 0.000 2.097 328 K HA -0.002 4.271 4.320 -0.079 0.000 0.205 328 K C 2.123 178.389 176.600 -0.558 0.000 1.050 328 K CA 1.217 57.272 56.287 -0.386 0.000 0.938 328 K CB -0.613 31.581 32.500 -0.511 0.000 0.718 328 K HN 0.480 nan 8.250 nan 0.000 0.442 329 A N 1.891 124.350 122.820 -0.601 0.000 1.917 329 A HA -0.209 4.064 4.320 -0.079 0.000 0.219 329 A C 2.333 179.367 177.584 -0.917 0.000 1.182 329 A CA 2.562 54.070 52.037 -0.883 0.000 0.633 329 A CB -0.645 17.933 19.000 -0.704 0.000 0.819 329 A HN 0.453 nan 8.150 nan 0.000 0.448 330 S N -1.250 114.137 115.700 -0.521 0.000 2.436 330 S HA -0.136 4.287 4.470 -0.079 0.000 0.228 330 S C 1.904 176.326 174.600 -0.296 0.000 1.014 330 S CA 1.182 59.168 58.200 -0.358 0.000 0.950 330 S CB -0.327 62.743 63.200 -0.216 0.000 0.784 330 S HN 0.636 nan 8.310 nan 0.000 0.504 331 Q N 0.763 120.392 119.800 -0.284 0.000 2.167 331 Q HA 0.160 4.453 4.340 -0.079 0.000 0.202 331 Q C 2.463 178.223 176.000 -0.399 0.000 0.970 331 Q CA 1.316 57.029 55.803 -0.151 0.000 0.855 331 Q CB -0.445 28.312 28.738 0.032 0.000 0.911 331 Q HN 0.788 nan 8.270 nan 0.000 0.438 332 A N 0.733 123.100 122.820 -0.755 0.000 1.873 332 A HA -0.180 4.093 4.320 -0.079 0.000 0.215 332 A C 1.977 179.240 177.584 -0.534 0.000 1.186 332 A CA 1.242 52.718 52.037 -0.934 0.000 0.616 332 A CB -0.420 18.162 19.000 -0.696 0.000 0.823 332 A HN 0.195 nan 8.150 nan 0.000 0.442 333 R N -0.440 119.819 120.500 -0.403 0.000 2.073 333 R HA -0.200 4.093 4.340 -0.079 0.000 0.234 333 R C 1.961 178.065 176.300 -0.328 0.000 1.134 333 R CA 1.930 57.870 56.100 -0.268 0.000 0.952 333 R CB -0.439 29.789 30.300 -0.121 0.000 0.850 333 R HN 0.624 nan 8.270 nan 0.000 0.433 334 D N 0.154 120.397 120.400 -0.262 0.000 2.103 334 D HA -0.229 4.363 4.640 -0.079 0.000 0.190 334 D C 1.879 178.021 176.300 -0.263 0.000 0.997 334 D CA 1.413 55.300 54.000 -0.188 0.000 0.833 334 D CB -0.140 40.655 40.800 -0.009 0.000 0.961 334 D HN 0.119 nan 8.370 nan 0.000 0.447 335 L N 0.302 121.284 121.223 -0.403 0.000 2.013 335 L HA -0.131 4.162 4.340 -0.079 0.000 0.212 335 L C 2.303 178.909 176.870 -0.440 0.000 1.073 335 L CA 1.610 56.093 54.840 -0.593 0.000 0.753 335 L CB -0.893 40.626 42.059 -0.900 0.000 0.890 335 L HN 0.284 nan 8.230 nan 0.000 0.432 336 L N -0.671 120.264 121.223 -0.481 0.000 2.012 336 L HA -0.265 4.027 4.340 -0.079 0.000 0.210 336 L C 2.732 179.225 176.870 -0.629 0.000 1.073 336 L CA 1.787 56.338 54.840 -0.481 0.000 0.748 336 L CB -0.563 41.147 42.059 -0.582 0.000 0.891 336 L HN 0.618 nan 8.230 nan 0.000 0.431 337 S N -0.807 114.245 115.700 -1.080 0.000 2.440 337 S HA -0.231 4.192 4.470 -0.079 0.000 0.238 337 S C 1.808 175.976 174.600 -0.719 0.000 1.010 337 S CA 1.279 58.372 58.200 -1.844 0.000 0.972 337 S CB -0.233 62.105 63.200 -1.436 0.000 0.774 337 S HN 0.441 nan 8.310 nan 0.000 0.501 338 K N -0.210 119.951 120.400 -0.398 0.000 2.308 338 K HA 0.319 4.592 4.320 -0.079 0.000 0.197 338 K C 2.170 178.725 176.600 -0.074 0.000 1.049 338 K CA 0.659 56.851 56.287 -0.158 0.000 0.991 338 K CB -0.111 32.336 32.500 -0.090 0.000 0.836 338 K HN 0.388 nan 8.250 nan 0.000 0.500 339 M N 0.670 120.198 119.600 -0.121 0.000 2.160 339 M HA -0.017 4.416 4.480 -0.079 0.000 0.264 339 M C 0.830 177.120 176.300 -0.017 0.000 1.073 339 M CA 1.185 56.454 55.300 -0.051 0.000 1.142 339 M CB 0.067 32.607 32.600 -0.101 0.000 1.358 339 M HN 0.000 nan 8.290 nan 0.000 0.422 340 L N 1.861 123.037 121.223 -0.077 0.000 2.533 340 L HA 0.168 4.461 4.340 -0.079 0.000 0.239 340 L C -0.890 176.101 176.870 0.202 0.000 1.376 340 L CA -0.538 54.220 54.840 -0.137 0.000 1.240 340 L CB -0.656 41.381 42.059 -0.036 0.000 1.487 340 L HN -0.021 nan 8.230 nan 0.000 0.419 341 V N 1.148 121.252 119.914 0.316 0.000 2.448 341 V HA 0.250 4.323 4.120 -0.079 0.000 0.295 341 V C 1.169 177.528 176.094 0.441 0.000 1.025 341 V CA -0.459 62.036 62.300 0.325 0.000 0.859 341 V CB 2.399 34.344 31.823 0.203 0.000 0.988 341 V HN 0.382 nan 8.190 nan 0.000 0.431 342 I N 1.361 122.101 120.570 0.283 0.000 2.113 342 I HA -0.082 4.041 4.170 -0.079 0.000 0.238 342 I C 1.233 177.284 176.117 -0.110 0.000 1.070 342 I CA 1.202 62.492 61.300 -0.017 0.000 1.332 342 I CB 0.020 37.826 38.000 -0.324 0.000 1.044 342 I HN 0.665 nan 8.210 nan 0.000 0.402 343 D N 1.788 122.110 120.400 -0.131 0.000 2.382 343 D HA 0.006 4.599 4.640 -0.079 0.000 0.259 343 D C -1.716 174.713 176.300 0.215 0.000 1.224 343 D CA -1.729 52.360 54.000 0.148 0.000 0.894 343 D CB 1.361 42.276 40.800 0.191 0.000 1.127 343 D HN -0.017 nan 8.370 nan 0.000 0.487 344 P HA -0.040 nan 4.420 nan 0.000 0.223 344 P C 0.785 178.183 177.300 0.163 0.000 1.151 344 P CA 0.779 64.001 63.100 0.204 0.000 0.787 344 P CB 0.196 32.011 31.700 0.192 0.000 0.788 345 A N -0.436 122.480 122.820 0.161 0.000 2.119 345 A HA -0.081 4.192 4.320 -0.079 0.000 0.217 345 A C 2.087 179.741 177.584 0.116 0.000 1.153 345 A CA 1.249 53.360 52.037 0.123 0.000 0.692 345 A CB -0.712 18.359 19.000 0.118 0.000 0.799 345 A HN 0.105 nan 8.150 nan 0.000 0.458 346 K N -1.150 119.329 120.400 0.131 0.000 2.360 346 K HA 0.107 4.380 4.320 -0.079 0.000 0.196 346 K C 0.723 177.391 176.600 0.114 0.000 1.049 346 K CA -0.257 56.097 56.287 0.112 0.000 1.049 346 K CB 0.340 32.905 32.500 0.109 0.000 0.881 346 K HN 0.368 nan 8.250 nan 0.000 0.542 347 R N 1.905 122.487 120.500 0.138 0.000 2.308 347 R HA 0.198 4.491 4.340 -0.079 0.000 0.305 347 R C -0.223 176.151 176.300 0.124 0.000 1.053 347 R CA -0.278 55.910 56.100 0.146 0.000 0.957 347 R CB 0.565 30.989 30.300 0.207 0.000 1.022 347 R HN 0.037 nan 8.270 nan 0.000 0.461 348 I N 3.609 124.239 120.570 0.100 0.000 2.880 348 I HA -0.149 3.974 4.170 -0.079 0.000 0.296 348 I C 0.408 176.592 176.117 0.111 0.000 1.220 348 I CA 0.765 62.120 61.300 0.092 0.000 1.435 348 I CB 0.680 38.722 38.000 0.071 0.000 1.339 348 I HN 0.845 nan 8.210 nan 0.000 0.583 349 S N 5.423 121.189 115.700 0.111 0.000 2.645 349 S HA 0.190 4.613 4.470 -0.079 0.000 0.266 349 S C 0.981 175.657 174.600 0.127 0.000 1.258 349 S CA -0.848 57.426 58.200 0.124 0.000 0.990 349 S CB 1.701 64.969 63.200 0.114 0.000 0.967 349 S HN 0.495 nan 8.310 nan 0.000 0.556 350 V N 1.096 121.094 119.914 0.141 0.000 2.515 350 V HA -0.108 3.965 4.120 -0.079 0.000 0.250 350 V C 2.025 178.193 176.094 0.123 0.000 1.058 350 V CA 1.884 64.255 62.300 0.118 0.000 1.064 350 V CB -0.924 30.957 31.823 0.097 0.000 0.675 350 V HN 0.826 nan 8.190 nan 0.000 0.461 351 D N 0.053 120.533 120.400 0.133 0.000 2.149 351 D HA -0.127 4.466 4.640 -0.079 0.000 0.201 351 D C 1.856 178.247 176.300 0.152 0.000 0.972 351 D CA 1.218 55.308 54.000 0.150 0.000 0.835 351 D CB -0.138 40.741 40.800 0.133 0.000 0.966 351 D HN 0.423 nan 8.370 nan 0.000 0.476 352 D N 0.995 121.472 120.400 0.129 0.000 2.097 352 D HA -0.074 4.519 4.640 -0.079 0.000 0.197 352 D C 2.065 178.461 176.300 0.159 0.000 0.984 352 D CA 1.050 55.125 54.000 0.125 0.000 0.826 352 D CB -0.363 40.500 40.800 0.104 0.000 0.973 352 D HN 0.074 nan 8.370 nan 0.000 0.460 353 A N 0.619 123.531 122.820 0.152 0.000 2.093 353 A HA -0.161 4.111 4.320 -0.079 0.000 0.222 353 A C 2.256 179.976 177.584 0.228 0.000 1.162 353 A CA 1.057 53.191 52.037 0.162 0.000 0.655 353 A CB -0.720 18.344 19.000 0.107 0.000 0.805 353 A HN 0.246 nan 8.150 nan 0.000 0.461 354 L N -1.467 119.906 121.223 0.250 0.000 2.446 354 L HA -0.004 4.288 4.340 -0.079 0.000 0.219 354 L C 2.090 179.171 176.870 0.351 0.000 1.116 354 L CA 0.356 55.409 54.840 0.356 0.000 0.844 354 L CB -0.067 42.234 42.059 0.404 0.000 0.970 354 L HN 0.241 nan 8.230 nan 0.000 0.457 355 Q N -1.311 118.627 119.800 0.229 0.000 2.356 355 Q HA 0.063 4.356 4.340 -0.079 0.000 0.205 355 Q C 0.182 176.244 176.000 0.103 0.000 0.901 355 Q CA 0.162 56.034 55.803 0.115 0.000 0.938 355 Q CB -0.121 28.648 28.738 0.051 0.000 1.081 355 Q HN 0.445 nan 8.270 nan 0.000 0.517 356 H N 2.961 122.085 119.070 0.090 0.000 2.964 356 H HA -0.002 4.529 4.556 -0.041 0.000 0.328 356 H C -1.252 174.123 175.328 0.078 0.000 1.030 356 H CA -1.019 55.073 56.048 0.074 0.000 1.445 356 H CB 1.116 30.933 29.762 0.091 0.000 1.449 356 H HN -0.087 nan 8.280 nan 0.000 0.581 357 P HA -0.218 nan 4.420 nan 0.000 0.226 357 P C 0.724 178.118 177.300 0.156 0.000 1.146 357 P CA 1.165 64.261 63.100 -0.008 0.000 0.773 357 P CB 0.011 31.635 31.700 -0.127 0.000 0.772 358 Y N 0.481 120.964 120.300 0.305 0.000 2.243 358 Y HA -0.071 4.424 4.550 -0.091 0.000 0.293 358 Y C 2.245 178.248 175.900 0.171 0.000 1.124 358 Y CA 1.229 59.440 58.100 0.184 0.000 1.159 358 Y CB -0.373 38.168 38.460 0.135 0.000 1.008 358 Y HN -0.240 nan 8.280 nan 0.000 0.527 359 I N 0.855 121.604 120.570 0.299 0.000 2.494 359 I HA -0.210 3.913 4.170 -0.079 0.000 0.250 359 I C 2.122 178.350 176.117 0.184 0.000 1.112 359 I CA 1.250 62.726 61.300 0.293 0.000 1.438 359 I CB -1.518 36.712 38.000 0.382 0.000 1.111 359 I HN 0.435 nan 8.210 nan 0.000 0.431 360 N N 2.355 121.142 118.700 0.145 0.000 2.519 360 N HA -0.139 4.554 4.740 -0.079 0.000 0.186 360 N C 1.715 177.195 175.510 -0.050 0.000 1.062 360 N CA 1.420 54.536 53.050 0.110 0.000 0.910 360 N CB -0.387 38.148 38.487 0.080 0.000 0.958 360 N HN 0.331 nan 8.380 nan 0.000 0.445 361 V N -2.127 117.641 119.914 -0.242 0.000 2.867 361 V HA -0.097 3.976 4.120 -0.079 0.000 0.260 361 V C 1.161 176.890 176.094 -0.608 0.000 1.099 361 V CA 1.008 63.021 62.300 -0.479 0.000 1.122 361 V CB -1.080 30.342 31.823 -0.668 0.000 0.708 361 V HN 0.380 nan 8.190 nan 0.000 0.490 362 W N -1.991 119.157 121.300 -0.254 0.000 3.107 362 W HA 0.375 4.995 4.660 -0.067 0.000 0.293 362 W C 0.900 177.095 176.519 -0.540 0.000 1.239 362 W CA -0.820 56.222 57.345 -0.504 0.000 1.653 362 W CB -0.149 28.763 29.460 -0.914 0.000 1.068 362 W HN 0.189 nan 8.180 nan 0.000 0.615 363 Y N 3.658 123.851 120.300 -0.178 0.000 2.944 363 Y HA -0.130 4.376 4.550 -0.074 0.000 0.340 363 Y C 0.163 176.133 175.900 0.116 0.000 1.275 363 Y CA 0.933 59.064 58.100 0.052 0.000 1.590 363 Y CB 0.190 38.699 38.460 0.082 0.000 1.218 363 Y HN -0.174 nan 8.280 nan 0.000 0.576 364 D N 8.483 128.846 120.400 -0.060 0.000 2.479 364 D HA 0.242 4.835 4.640 -0.079 0.000 0.246 364 D C -2.336 173.942 176.300 -0.037 0.000 1.336 364 D CA -2.083 51.961 54.000 0.074 0.000 0.967 364 D CB 2.060 42.951 40.800 0.151 0.000 1.275 364 D HN 0.225 nan 8.370 nan 0.000 0.577 365 P HA -0.105 nan 4.420 nan 0.000 0.218 365 P C 1.052 178.399 177.300 0.078 0.000 1.146 365 P CA 1.223 64.407 63.100 0.141 0.000 0.813 365 P CB 0.379 32.213 31.700 0.222 0.000 0.778 366 A N -0.100 122.759 122.820 0.066 0.000 1.873 366 A HA -0.219 4.054 4.320 -0.079 0.000 0.215 366 A C 2.146 179.744 177.584 0.023 0.000 1.186 366 A CA 1.672 53.736 52.037 0.044 0.000 0.616 366 A CB -1.112 17.908 19.000 0.034 0.000 0.823 366 A HN 0.164 nan 8.150 nan 0.000 0.442 367 E N -0.578 119.632 120.200 0.017 0.000 2.046 367 E HA -0.083 4.220 4.350 -0.079 0.000 0.190 367 E C 1.929 178.570 176.600 0.069 0.000 0.982 367 E CA 1.225 57.629 56.400 0.006 0.000 0.800 367 E CB -0.198 29.532 29.700 0.050 0.000 0.756 367 E HN 0.336 nan 8.360 nan 0.000 0.449 368 V N 1.316 121.209 119.914 -0.034 0.000 2.548 368 V HA -0.149 3.924 4.120 -0.079 0.000 0.249 368 V C 0.535 176.654 176.094 0.040 0.000 1.055 368 V CA 1.396 63.649 62.300 -0.079 0.000 1.065 368 V CB -0.282 31.334 31.823 -0.345 0.000 0.681 368 V HN 0.214 nan 8.190 nan 0.000 0.462 369 E N 0.188 120.437 120.200 0.080 0.000 3.786 369 E HA 0.533 4.835 4.350 -0.079 0.000 0.215 369 E C -0.233 176.447 176.600 0.133 0.000 1.188 369 E CA -0.189 56.280 56.400 0.114 0.000 1.248 369 E CB 1.064 30.837 29.700 0.121 0.000 1.260 369 E HN 0.422 nan 8.360 nan 0.000 0.426 370 A N 2.487 125.426 122.820 0.198 0.000 2.316 370 A HA 0.477 4.749 4.320 -0.079 0.000 0.284 370 A C -2.078 175.643 177.584 0.228 0.000 1.115 370 A CA -1.400 50.777 52.037 0.232 0.000 0.812 370 A CB -0.039 19.168 19.000 0.346 0.000 1.064 370 A HN 0.135 nan 8.150 nan 0.000 0.489 371 P HA 0.145 nan 4.420 nan 0.000 0.264 371 P C -2.557 174.814 177.300 0.119 0.000 1.193 371 P CA -0.595 62.581 63.100 0.126 0.000 0.763 371 P CB -0.323 31.439 31.700 0.103 0.000 0.810 372 P HA 0.147 nan 4.420 nan 0.000 0.269 372 P C -2.114 175.140 177.300 -0.076 0.000 1.209 372 P CA -0.903 62.136 63.100 -0.103 0.000 0.776 372 P CB -0.574 31.090 31.700 -0.061 0.000 0.876 380 L N 2.598 123.855 121.223 0.057 0.000 2.360 380 L HA 0.255 4.548 4.340 -0.079 0.000 0.276 380 L C 0.833 177.764 176.870 0.102 0.000 1.121 380 L CA -0.233 54.644 54.840 0.062 0.000 0.845 380 L CB 0.212 42.300 42.059 0.048 0.000 1.143 380 L HN 0.572 nan 8.230 nan 0.000 0.452 381 D N 2.175 122.641 120.400 0.110 0.000 2.045 381 D HA -0.028 4.565 4.640 -0.079 0.000 0.280 381 D C 0.167 176.580 176.300 0.188 0.000 1.117 381 D CA -0.121 53.986 54.000 0.179 0.000 1.001 381 D CB 0.169 41.050 40.800 0.134 0.000 1.159 381 D HN 0.419 nan 8.370 nan 0.000 0.477 382 E N 0.588 120.910 120.200 0.203 0.000 3.557 382 E HA -0.139 4.164 4.350 -0.079 0.000 0.264 382 E C -0.122 176.603 176.600 0.207 0.000 0.847 382 E CA 1.214 57.754 56.400 0.234 0.000 0.966 382 E CB 0.128 29.936 29.700 0.180 0.000 0.905 382 E HN 0.113 nan 8.360 nan 0.000 0.567 383 R N 2.018 122.680 120.500 0.270 0.000 2.710 383 R HA 0.306 4.599 4.340 -0.079 0.000 0.270 383 R C -0.959 175.473 176.300 0.219 0.000 1.021 383 R CA -1.051 55.158 56.100 0.181 0.000 0.889 383 R CB 1.419 31.796 30.300 0.127 0.000 1.243 383 R HN 0.383 nan 8.270 nan 0.000 0.464 384 E N 1.544 121.776 120.200 0.054 0.000 2.259 384 E HA 0.244 4.547 4.350 -0.079 0.000 0.281 384 E C -0.878 175.566 176.600 -0.260 0.000 1.037 384 E CA 0.311 56.723 56.400 0.020 0.000 0.854 384 E CB 0.382 30.070 29.700 -0.019 0.000 1.051 384 E HN 0.308 nan 8.360 nan 0.000 0.409 385 H N 1.578 120.495 119.070 -0.255 0.000 2.894 385 H HA 0.251 4.760 4.556 -0.079 0.000 0.367 385 H C -0.435 174.734 175.328 -0.264 0.000 1.144 385 H CA -0.729 54.994 56.048 -0.541 0.000 1.180 385 H CB 1.715 30.634 29.762 -1.406 0.000 1.758 385 H HN 0.625 nan 8.280 nan 0.000 0.541 386 T N -0.618 113.886 114.554 -0.083 0.000 2.900 386 T HA 0.108 4.411 4.350 -0.079 0.000 0.307 386 T C 1.724 176.505 174.700 0.134 0.000 1.065 386 T CA -0.742 61.381 62.100 0.039 0.000 1.105 386 T CB 0.264 69.133 68.868 0.001 0.000 0.979 386 T HN 0.617 nan 8.240 nan 0.000 0.544 387 I N -1.632 119.084 120.570 0.244 0.000 3.387 387 I HA 0.062 4.185 4.170 -0.079 0.000 0.298 387 I C 1.389 177.640 176.117 0.224 0.000 1.311 387 I CA 0.751 62.261 61.300 0.351 0.000 1.318 387 I CB -0.325 37.830 38.000 0.258 0.000 1.023 387 I HN 0.485 nan 8.210 nan 0.000 0.540 388 E N 1.481 121.745 120.200 0.106 0.000 2.256 388 E HA -0.014 4.289 4.350 -0.079 0.000 0.198 388 E C 1.815 178.408 176.600 -0.011 0.000 0.908 388 E CA 0.556 56.964 56.400 0.013 0.000 0.915 388 E CB 0.143 29.833 29.700 -0.016 0.000 0.890 388 E HN 0.668 nan 8.360 nan 0.000 0.484 389 E N -0.206 119.975 120.200 -0.032 0.000 2.204 389 E HA -0.161 4.141 4.350 -0.079 0.000 0.194 389 E C 1.744 178.242 176.600 -0.171 0.000 0.989 389 E CA 0.778 57.123 56.400 -0.093 0.000 0.824 389 E CB -0.115 29.567 29.700 -0.031 0.000 0.756 389 E HN 0.292 nan 8.360 nan 0.000 0.477 390 W N 1.518 122.802 121.300 -0.026 0.000 2.408 390 W HA -0.075 4.538 4.660 -0.079 0.000 0.311 390 W C 2.456 179.000 176.519 0.042 0.000 1.190 390 W CA 0.336 57.660 57.345 -0.035 0.000 1.321 390 W CB -0.061 29.448 29.460 0.082 0.000 1.143 390 W HN -0.085 nan 8.180 nan 0.000 0.501 391 K N 0.901 121.450 120.400 0.248 0.000 2.077 391 K HA -0.326 3.947 4.320 -0.079 0.000 0.213 391 K C 1.894 178.569 176.600 0.125 0.000 1.051 391 K CA 2.198 58.472 56.287 -0.021 0.000 0.929 391 K CB -0.407 31.768 32.500 -0.542 0.000 0.715 391 K HN 0.255 nan 8.250 nan 0.000 0.451 392 E N 0.342 120.563 120.200 0.034 0.000 2.076 392 E HA -0.126 4.177 4.350 -0.079 0.000 0.190 392 E C 2.294 178.931 176.600 0.061 0.000 0.979 392 E CA 0.408 56.824 56.400 0.026 0.000 0.807 392 E CB 0.022 29.703 29.700 -0.032 0.000 0.761 392 E HN 0.292 nan 8.360 nan 0.000 0.454 393 L N 0.928 122.155 121.223 0.007 0.000 2.017 393 L HA -0.208 4.085 4.340 -0.079 0.000 0.208 393 L C 2.552 179.500 176.870 0.130 0.000 1.073 393 L CA 1.102 55.911 54.840 -0.051 0.000 0.745 393 L CB -0.277 41.573 42.059 -0.349 0.000 0.894 393 L HN 0.264 nan 8.230 nan 0.000 0.432 394 I N -1.606 119.125 120.570 0.269 0.000 2.179 394 I HA -0.366 3.756 4.170 -0.079 0.000 0.242 394 I C 2.519 178.733 176.117 0.162 0.000 1.088 394 I CA 1.499 63.008 61.300 0.348 0.000 1.357 394 I CB -0.557 37.744 38.000 0.502 0.000 1.051 394 I HN 0.236 nan 8.210 nan 0.000 0.409 395 Y N 2.815 123.034 120.300 -0.135 0.000 2.165 395 Y HA -0.353 4.149 4.550 -0.079 0.000 0.286 395 Y C 2.565 178.323 175.900 -0.236 0.000 1.155 395 Y CA 2.299 60.081 58.100 -0.530 0.000 1.164 395 Y CB -0.258 37.782 38.460 -0.701 0.000 0.978 395 Y HN 0.173 nan 8.280 nan 0.000 0.513 396 K N -0.601 119.770 120.400 -0.047 0.000 2.097 396 K HA -0.209 4.063 4.320 -0.079 0.000 0.206 396 K C 1.811 178.365 176.600 -0.076 0.000 1.049 396 K CA 1.887 58.130 56.287 -0.074 0.000 0.933 396 K CB -0.338 32.173 32.500 0.018 0.000 0.717 396 K HN 0.156 nan 8.250 nan 0.000 0.442 397 E N 0.844 121.047 120.200 0.005 0.000 2.152 397 E HA -0.042 4.261 4.350 -0.079 0.000 0.192 397 E C 1.830 178.410 176.600 -0.034 0.000 0.983 397 E CA 0.631 57.050 56.400 0.031 0.000 0.818 397 E CB 0.021 29.802 29.700 0.136 0.000 0.758 397 E HN 0.204 nan 8.360 nan 0.000 0.467 398 V N 0.370 120.224 119.914 -0.100 0.000 2.548 398 V HA -0.176 3.897 4.120 -0.079 0.000 0.249 398 V C 1.858 177.859 176.094 -0.155 0.000 1.055 398 V CA 1.241 63.474 62.300 -0.112 0.000 1.065 398 V CB -0.323 31.419 31.823 -0.134 0.000 0.681 398 V HN 0.333 nan 8.190 nan 0.000 0.462 399 M N -0.590 118.839 119.600 -0.284 0.000 2.595 399 M HA 0.181 4.614 4.480 -0.079 0.000 0.248 399 M C 0.523 176.758 176.300 -0.108 0.000 1.119 399 M CA 0.171 55.333 55.300 -0.230 0.000 1.079 399 M CB -1.410 30.972 32.600 -0.363 0.000 1.472 399 M HN 0.440 nan 8.290 nan 0.000 0.501 400 N N 0.000 118.654 118.700 -0.077 0.000 1.763 400 N HA 0.000 4.693 4.740 -0.079 0.000 0.220 400 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 400 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667