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 2jj8_1_C DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIXXXXXXX XXXXPLKYLQ ELHELHEDWL IHXXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.713 174.700 0.022 0.000 1.109 12 T CA 0.000 62.104 62.100 0.007 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 K N 1.331 121.738 120.400 0.013 0.000 2.218 13 K HA 0.462 4.783 4.320 0.002 0.000 0.276 13 K C -0.718 175.939 176.600 0.095 0.000 1.022 13 K CA -0.671 55.645 56.287 0.048 0.000 0.946 13 K CB 0.831 33.359 32.500 0.047 0.000 1.000 13 K HN 0.305 nan 8.250 nan 0.000 0.468 14 Y N 1.501 121.811 120.300 0.018 0.000 2.610 14 Y HA 0.012 4.563 4.550 0.001 0.000 0.332 14 Y C 0.817 176.759 175.900 0.070 0.000 1.201 14 Y CA 1.214 59.335 58.100 0.035 0.000 1.465 14 Y CB 0.293 38.773 38.460 0.035 0.000 1.283 14 Y HN 0.875 nan 8.280 nan 0.000 0.563 15 A N 3.261 125.712 122.820 -0.615 0.000 3.172 15 A HA -0.311 4.010 4.320 0.002 0.000 0.263 15 A C 0.591 178.100 177.584 -0.126 0.000 1.215 15 A CA 0.922 52.681 52.037 -0.464 0.000 1.065 15 A CB -2.456 16.282 19.000 -0.437 0.000 1.148 15 A HN 0.811 nan 8.150 nan 0.000 0.904 16 E N -0.662 119.452 120.200 -0.143 0.000 2.415 16 E HA 0.370 4.721 4.350 0.002 0.000 0.263 16 E C 1.446 177.916 176.600 -0.216 0.000 0.995 16 E CA 1.172 57.388 56.400 -0.308 0.000 0.915 16 E CB -0.018 29.531 29.700 -0.251 0.000 0.951 16 E HN 1.768 nan 8.360 nan 0.000 0.449 17 G N 3.038 111.697 108.800 -0.236 0.000 2.148 17 G HA2 -0.331 3.630 3.960 0.002 0.000 0.254 17 G HA3 -0.331 3.630 3.960 0.002 0.000 0.254 17 G C 0.753 175.618 174.900 -0.058 0.000 0.981 17 G CA 0.852 45.883 45.100 -0.116 0.000 0.670 17 G HN 0.693 nan 8.290 nan 0.000 0.528 18 T N -3.275 111.252 114.554 -0.045 0.000 3.044 18 T HA 0.482 4.833 4.350 0.002 0.000 0.260 18 T C 0.546 175.253 174.700 0.011 0.000 1.019 18 T CA 0.454 62.538 62.100 -0.027 0.000 0.921 18 T CB 0.546 69.373 68.868 -0.070 0.000 1.053 18 T HN 0.268 nan 8.240 nan 0.000 0.533 19 Q N 2.477 122.306 119.800 0.049 0.000 2.337 19 Q HA 0.516 4.856 4.340 0.002 0.000 0.266 19 Q C -2.607 173.441 176.000 0.080 0.000 1.023 19 Q CA -2.087 53.759 55.803 0.071 0.000 0.829 19 Q CB 2.325 31.123 28.738 0.100 0.000 1.306 19 Q HN 0.293 nan 8.270 nan 0.000 0.449 20 P HA 0.206 nan 4.420 nan 0.000 0.279 20 P C -0.291 177.099 177.300 0.149 0.000 1.282 20 P CA -0.631 62.538 63.100 0.116 0.000 0.788 20 P CB 0.542 32.308 31.700 0.109 0.000 1.139 21 F N 0.676 120.649 119.950 0.039 0.000 2.604 21 F HA 0.007 4.534 4.527 0.001 0.000 0.393 21 F C 0.111 175.935 175.800 0.040 0.000 1.043 21 F CA 1.392 59.416 58.000 0.040 0.000 1.227 21 F CB -0.025 38.993 39.000 0.031 0.000 1.016 21 F HN 0.097 nan 8.300 nan 0.000 0.556 22 T N 6.151 120.524 114.554 -0.301 0.000 2.824 22 T HA 0.549 4.900 4.350 0.002 0.000 0.282 22 T C -0.900 173.692 174.700 -0.181 0.000 0.993 22 T CA -0.626 61.397 62.100 -0.128 0.000 0.967 22 T CB 1.532 70.369 68.868 -0.052 0.000 0.960 22 T HN 0.325 nan 8.240 nan 0.000 0.441 23 V N 4.766 124.667 119.914 -0.022 0.000 2.495 23 V HA 0.505 4.626 4.120 0.002 0.000 0.298 23 V C -0.485 175.637 176.094 0.047 0.000 1.031 23 V CA -0.857 61.453 62.300 0.017 0.000 0.871 23 V CB 1.575 33.446 31.823 0.080 0.000 0.988 23 V HN 0.714 nan 8.190 nan 0.000 0.432 24 L N 5.607 126.876 121.223 0.076 0.000 2.287 24 L HA 0.540 4.881 4.340 0.002 0.000 0.287 24 L C -0.635 176.314 176.870 0.131 0.000 1.022 24 L CA -0.686 54.233 54.840 0.132 0.000 0.814 24 L CB 1.519 43.707 42.059 0.214 0.000 1.217 24 L HN 0.397 nan 8.230 nan 0.000 0.420 25 I N 3.460 124.115 120.570 0.141 0.000 2.308 25 I HA 0.246 4.416 4.170 0.002 0.000 0.293 25 I C 0.446 176.678 176.117 0.193 0.000 1.078 25 I CA -0.039 61.351 61.300 0.151 0.000 1.292 25 I CB 0.243 38.351 38.000 0.179 0.000 1.423 25 I HN 0.578 nan 8.210 nan 0.000 0.493 26 E N 4.150 124.468 120.200 0.197 0.000 2.235 26 E HA 0.868 5.219 4.350 0.002 0.000 0.265 26 E C 0.118 176.895 176.600 0.296 0.000 0.940 26 E CA -0.686 55.889 56.400 0.293 0.000 0.819 26 E CB 2.910 32.775 29.700 0.274 0.000 1.206 26 E HN 0.770 nan 8.360 nan 0.000 0.409 27 G N 1.232 110.208 108.800 0.295 0.000 2.340 27 G HA2 0.025 3.986 3.960 0.002 0.000 0.298 27 G HA3 0.025 3.986 3.960 0.002 0.000 0.298 27 G C -0.823 173.987 174.900 -0.150 0.000 1.498 27 G CA -0.923 44.239 45.100 0.103 0.000 0.847 27 G HN 0.311 nan 8.290 nan 0.000 0.594 28 N N -0.632 117.915 118.700 -0.256 0.000 2.297 28 N HA 0.203 4.944 4.740 0.002 0.000 0.232 28 N C 0.941 176.491 175.510 0.066 0.000 1.311 28 N CA -0.318 52.638 53.050 -0.157 0.000 0.897 28 N CB 0.314 38.761 38.487 -0.067 0.000 1.137 28 N HN 0.454 nan 8.380 nan 0.000 0.449 29 I N 0.687 121.345 120.570 0.146 0.000 2.741 29 I HA -0.004 4.167 4.170 0.002 0.000 0.288 29 I C 1.501 177.691 176.117 0.122 0.000 1.192 29 I CA 0.579 61.994 61.300 0.193 0.000 1.426 29 I CB -0.174 37.979 38.000 0.255 0.000 1.367 29 I HN 0.748 nan 8.210 nan 0.000 0.563 30 G N 4.170 113.036 108.800 0.111 0.000 2.198 30 G HA2 -0.275 3.686 3.960 0.002 0.000 0.257 30 G HA3 -0.275 3.686 3.960 0.002 0.000 0.257 30 G C 0.623 175.556 174.900 0.055 0.000 1.042 30 G CA 0.437 45.584 45.100 0.078 0.000 0.791 30 G HN 0.820 nan 8.290 nan 0.000 0.502 31 S N -1.106 114.629 115.700 0.057 0.000 2.556 31 S HA 0.459 4.930 4.470 0.002 0.000 0.216 31 S C 1.876 176.497 174.600 0.036 0.000 0.970 31 S CA 0.870 59.089 58.200 0.030 0.000 0.912 31 S CB 0.661 63.873 63.200 0.020 0.000 0.790 31 S HN 2.285 nan 8.310 nan 0.000 0.504 32 G N 1.711 110.547 108.800 0.059 0.000 2.130 32 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 32 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 32 G C 0.671 175.636 174.900 0.109 0.000 0.999 32 G CA 0.293 45.436 45.100 0.072 0.000 0.686 32 G HN 0.471 nan 8.290 nan 0.000 0.515 33 K N -0.400 120.068 120.400 0.112 0.000 2.063 33 K HA -0.108 4.213 4.320 0.002 0.000 0.208 33 K C 2.632 179.326 176.600 0.156 0.000 1.048 33 K CA 2.001 58.379 56.287 0.152 0.000 0.928 33 K CB -0.271 32.315 32.500 0.143 0.000 0.713 33 K HN 0.439 nan 8.250 nan 0.000 0.442 34 T N 0.439 115.052 114.554 0.098 0.000 2.777 34 T HA -0.114 4.237 4.350 0.002 0.000 0.266 34 T C 1.955 176.671 174.700 0.027 0.000 1.040 34 T CA 1.710 63.845 62.100 0.059 0.000 1.141 34 T CB -0.439 68.448 68.868 0.031 0.000 0.868 34 T HN 0.246 nan 8.240 nan 0.000 0.444 35 T N 1.088 115.650 114.554 0.013 0.000 2.684 35 T HA -0.148 4.203 4.350 0.002 0.000 0.267 35 T C 1.635 176.225 174.700 -0.183 0.000 1.036 35 T CA 1.390 63.438 62.100 -0.087 0.000 1.148 35 T CB -0.571 68.276 68.868 -0.035 0.000 0.863 35 T HN 0.436 nan 8.240 nan 0.000 0.436 36 Y N 0.989 121.237 120.300 -0.087 0.000 2.224 36 Y HA -0.034 4.517 4.550 0.002 0.000 0.289 36 Y C 2.093 178.099 175.900 0.176 0.000 1.146 36 Y CA 0.849 58.967 58.100 0.030 0.000 1.182 36 Y CB -0.357 38.194 38.460 0.150 0.000 0.983 36 Y HN 0.105 nan 8.280 nan 0.000 0.524 37 L N 0.262 121.602 121.223 0.196 0.000 2.156 37 L HA -0.161 4.180 4.340 0.002 0.000 0.208 37 L C 1.915 178.890 176.870 0.176 0.000 1.095 37 L CA 1.338 56.311 54.840 0.223 0.000 0.770 37 L CB -0.631 41.509 42.059 0.135 0.000 0.914 37 L HN 0.142 nan 8.230 nan 0.000 0.439 38 N N -0.742 117.959 118.700 0.002 0.000 2.149 38 N HA -0.219 4.522 4.740 0.002 0.000 0.188 38 N C 1.720 177.182 175.510 -0.079 0.000 1.019 38 N CA 1.190 54.205 53.050 -0.060 0.000 0.857 38 N CB -0.429 37.982 38.487 -0.126 0.000 0.997 38 N HN 0.435 nan 8.380 nan 0.000 0.426 39 H N -0.562 118.430 119.070 -0.129 0.000 2.460 39 H HA -0.094 4.463 4.556 0.001 0.000 0.297 39 H C 1.441 176.525 175.328 -0.407 0.000 1.103 39 H CA 0.823 56.674 56.048 -0.329 0.000 1.292 39 H CB -0.492 28.958 29.762 -0.520 0.000 1.376 39 H HN 0.318 nan 8.280 nan 0.000 0.531 40 F N 0.286 120.212 119.950 -0.041 0.000 2.710 40 F HA 0.036 4.564 4.527 0.001 0.000 0.298 40 F C 2.323 178.058 175.800 -0.109 0.000 1.137 40 F CA 0.264 58.272 58.000 0.013 0.000 1.444 40 F CB 0.151 39.196 39.000 0.075 0.000 1.111 40 F HN 0.037 nan 8.300 nan 0.000 0.580 41 E N 1.643 121.842 120.200 -0.002 0.000 2.204 41 E HA -0.199 4.152 4.350 0.002 0.000 0.195 41 E C 2.039 178.553 176.600 -0.143 0.000 0.990 41 E CA 1.150 57.526 56.400 -0.039 0.000 0.821 41 E CB -0.223 29.454 29.700 -0.037 0.000 0.750 41 E HN 0.407 nan 8.360 nan 0.000 0.477 42 K N -0.601 119.582 120.400 -0.361 0.000 2.442 42 K HA -0.161 4.160 4.320 0.002 0.000 0.198 42 K C 0.569 176.954 176.600 -0.358 0.000 1.042 42 K CA 1.198 57.230 56.287 -0.425 0.000 0.958 42 K CB -0.214 31.963 32.500 -0.540 0.000 0.766 42 K HN 0.342 nan 8.250 nan 0.000 0.474 43 Y N 0.609 120.942 120.300 0.056 0.000 2.584 43 Y HA 0.270 4.821 4.550 0.001 0.000 0.254 43 Y C 1.528 177.468 175.900 0.068 0.000 1.177 43 Y CA -1.004 57.135 58.100 0.065 0.000 1.216 43 Y CB 0.489 39.005 38.460 0.094 0.000 1.172 43 Y HN -0.149 nan 8.280 nan 0.000 0.529 44 K N 1.114 121.591 120.400 0.129 0.000 2.162 44 K HA -0.326 3.995 4.320 0.002 0.000 0.219 44 K C 1.044 177.698 176.600 0.091 0.000 1.038 44 K CA 2.150 58.489 56.287 0.087 0.000 0.946 44 K CB -0.263 32.262 32.500 0.042 0.000 0.783 44 K HN 0.470 nan 8.250 nan 0.000 0.470 45 N N 0.550 119.308 118.700 0.096 0.000 2.331 45 N HA -0.093 4.648 4.740 0.002 0.000 0.180 45 N C 0.983 176.539 175.510 0.077 0.000 1.019 45 N CA 1.073 54.169 53.050 0.076 0.000 0.881 45 N CB -0.007 38.521 38.487 0.069 0.000 0.972 45 N HN 0.336 nan 8.380 nan 0.000 0.435 46 D N -0.409 120.054 120.400 0.104 0.000 2.454 46 D HA 0.216 4.857 4.640 0.002 0.000 0.214 46 D C 0.378 176.729 176.300 0.086 0.000 1.088 46 D CA 0.114 54.163 54.000 0.082 0.000 0.855 46 D CB 1.590 42.430 40.800 0.067 0.000 1.025 46 D HN 0.169 nan 8.370 nan 0.000 0.502 47 I N 0.947 121.588 120.570 0.117 0.000 2.474 47 I HA 0.190 4.360 4.170 0.002 0.000 0.294 47 I C -0.250 175.913 176.117 0.077 0.000 1.005 47 I CA -0.833 60.531 61.300 0.106 0.000 1.113 47 I CB 2.896 40.993 38.000 0.161 0.000 1.289 47 I HN -0.108 nan 8.210 nan 0.000 0.436 48 C N 7.990 127.321 119.300 0.051 0.000 2.349 48 C HA 0.492 4.953 4.460 0.002 0.000 0.348 48 C C -0.017 174.980 174.990 0.012 0.000 1.223 48 C CA -0.438 58.600 59.018 0.033 0.000 1.746 48 C CB -1.246 26.512 27.740 0.030 0.000 2.360 48 C HN 0.596 nan 8.230 nan 0.000 0.533 49 L N 7.671 128.900 121.223 0.011 0.000 2.295 49 L HA 0.465 4.806 4.340 0.002 0.000 0.281 49 L C -0.413 176.448 176.870 -0.016 0.000 1.018 49 L CA -0.160 54.677 54.840 -0.005 0.000 0.841 49 L CB 0.843 42.913 42.059 0.019 0.000 1.218 49 L HN 0.531 nan 8.230 nan 0.000 0.424 50 L N 3.610 124.815 121.223 -0.029 0.000 2.295 50 L HA 0.369 4.710 4.340 0.002 0.000 0.281 50 L C 0.633 177.472 176.870 -0.052 0.000 1.018 50 L CA -0.545 54.268 54.840 -0.046 0.000 0.841 50 L CB 1.616 43.640 42.059 -0.059 0.000 1.218 50 L HN 0.584 nan 8.230 nan 0.000 0.424 51 T N -1.017 113.503 114.554 -0.057 0.000 2.898 51 T HA 0.095 4.446 4.350 0.002 0.000 0.301 51 T C 0.290 174.919 174.700 -0.118 0.000 1.049 51 T CA -0.691 61.370 62.100 -0.065 0.000 1.095 51 T CB 1.139 69.967 68.868 -0.067 0.000 0.976 51 T HN 0.536 nan 8.240 nan 0.000 0.539 52 E N 2.408 122.537 120.200 -0.119 0.000 2.765 52 E HA -0.027 4.324 4.350 0.002 0.000 0.256 52 E C -1.820 174.520 176.600 -0.434 0.000 0.935 52 E CA -1.155 55.119 56.400 -0.209 0.000 0.954 52 E CB 0.292 29.901 29.700 -0.153 0.000 0.908 52 E HN 0.441 nan 8.360 nan 0.000 0.500 53 P HA -0.013 nan 4.420 nan 0.000 0.237 53 P C 0.579 177.081 177.300 -1.331 0.000 1.723 53 P CA 0.047 62.734 63.100 -0.688 0.000 0.882 53 P CB -0.009 31.443 31.700 -0.412 0.000 1.810 54 V N -0.906 118.264 119.914 -1.240 0.000 2.380 54 V HA -0.265 3.856 4.120 0.002 0.000 0.251 54 V C 2.343 178.185 176.094 -0.420 0.000 1.063 54 V CA 1.679 63.406 62.300 -0.954 0.000 1.055 54 V CB -0.943 30.631 31.823 -0.415 0.000 0.657 54 V HN 0.224 nan 8.190 nan 0.000 0.455 55 E N 0.826 120.836 120.200 -0.317 0.000 2.058 55 E HA -0.203 4.148 4.350 0.002 0.000 0.194 55 E C 2.250 178.812 176.600 -0.063 0.000 0.997 55 E CA 1.412 57.727 56.400 -0.141 0.000 0.801 55 E CB -0.318 29.311 29.700 -0.118 0.000 0.746 55 E HN 0.645 nan 8.360 nan 0.000 0.450 56 K N -0.226 120.116 120.400 -0.097 0.000 2.026 56 K HA -0.149 4.172 4.320 0.002 0.000 0.208 56 K C 2.076 178.903 176.600 0.378 0.000 1.048 56 K CA 1.344 57.701 56.287 0.118 0.000 0.929 56 K CB -0.221 32.348 32.500 0.115 0.000 0.713 56 K HN 0.212 nan 8.250 nan 0.000 0.439 57 W N 1.181 122.623 121.300 0.236 0.000 2.392 57 W HA -0.051 4.610 4.660 0.002 0.000 0.279 57 W C 1.658 178.278 176.519 0.168 0.000 1.225 57 W CA 0.405 57.939 57.345 0.314 0.000 1.233 57 W CB -0.705 28.964 29.460 0.348 0.000 1.122 57 W HN 0.086 nan 8.180 nan 0.000 0.561 58 R N -0.090 120.566 120.500 0.260 0.000 2.299 58 R HA -0.042 4.298 4.340 0.002 0.000 0.197 58 R C -0.034 176.302 176.300 0.059 0.000 0.971 58 R CA 0.492 56.663 56.100 0.118 0.000 1.030 58 R CB -0.253 30.081 30.300 0.056 0.000 0.932 58 R HN -0.039 nan 8.270 nan 0.000 0.477 59 N N -0.017 118.729 118.700 0.076 0.000 2.751 59 N HA 0.061 4.802 4.740 0.002 0.000 0.238 59 N C -1.702 173.818 175.510 0.018 0.000 1.351 59 N CA -0.141 52.925 53.050 0.026 0.000 0.751 59 N CB 1.256 39.753 38.487 0.018 0.000 1.342 59 N HN -0.249 nan 8.380 nan 0.000 0.540 60 V N 2.699 122.584 119.914 -0.049 0.000 2.320 60 V HA 0.303 4.424 4.120 0.002 0.000 0.265 60 V C 0.419 176.457 176.094 -0.093 0.000 1.048 60 V CA -0.914 61.302 62.300 -0.141 0.000 0.865 60 V CB 0.468 32.065 31.823 -0.378 0.000 1.043 60 V HN 0.633 nan 8.190 nan 0.000 0.474 61 N N 4.663 123.333 118.700 -0.050 0.000 2.701 61 N HA -0.278 4.463 4.740 0.002 0.000 0.257 61 N C 1.300 176.791 175.510 -0.032 0.000 0.969 61 N CA 1.281 54.312 53.050 -0.031 0.000 0.786 61 N CB -0.789 37.680 38.487 -0.029 0.000 0.917 61 N HN 1.369 nan 8.380 nan 0.000 0.541 62 G N -2.817 105.964 108.800 -0.032 0.000 2.254 62 G HA2 -0.312 3.649 3.960 0.002 0.000 0.225 62 G HA3 -0.312 3.649 3.960 0.002 0.000 0.225 62 G C 0.037 174.906 174.900 -0.051 0.000 1.003 62 G CA 0.115 45.194 45.100 -0.034 0.000 0.622 62 G HN 0.385 nan 8.290 nan 0.000 0.507 63 V N 2.269 122.143 119.914 -0.068 0.000 2.498 63 V HA 0.434 4.555 4.120 0.002 0.000 0.279 63 V C 0.472 176.503 176.094 -0.105 0.000 1.048 63 V CA -0.580 61.659 62.300 -0.103 0.000 0.967 63 V CB 1.689 33.443 31.823 -0.116 0.000 0.988 63 V HN 0.404 nan 8.190 nan 0.000 0.473 64 N N 4.532 123.153 118.700 -0.131 0.000 2.602 64 N HA 0.227 4.968 4.740 0.002 0.000 0.238 64 N C 0.827 176.233 175.510 -0.174 0.000 1.084 64 N CA -0.124 52.862 53.050 -0.106 0.000 0.952 64 N CB 0.927 39.357 38.487 -0.095 0.000 1.244 64 N HN 0.694 nan 8.380 nan 0.000 0.512 65 L N 2.298 123.468 121.223 -0.089 0.000 2.083 65 L HA -0.182 4.159 4.340 0.002 0.000 0.209 65 L C 2.055 178.834 176.870 -0.152 0.000 1.083 65 L CA 0.652 55.442 54.840 -0.083 0.000 0.752 65 L CB -0.146 42.022 42.059 0.181 0.000 0.899 65 L HN 0.446 nan 8.230 nan 0.000 0.433 66 L N 0.366 121.547 121.223 -0.071 0.000 1.970 66 L HA -0.253 4.088 4.340 0.002 0.000 0.212 66 L C 2.432 179.133 176.870 -0.282 0.000 1.071 66 L CA 1.941 56.635 54.840 -0.242 0.000 0.751 66 L CB -0.575 41.499 42.059 0.025 0.000 0.889 66 L HN 0.177 nan 8.230 nan 0.000 0.432 67 E N -0.542 119.543 120.200 -0.191 0.000 2.049 67 E HA -0.256 4.095 4.350 0.002 0.000 0.198 67 E C 2.244 178.695 176.600 -0.249 0.000 1.007 67 E CA 1.951 58.240 56.400 -0.186 0.000 0.809 67 E CB -0.449 29.160 29.700 -0.151 0.000 0.749 67 E HN 0.520 nan 8.360 nan 0.000 0.450 68 L N -0.068 120.933 121.223 -0.369 0.000 2.127 68 L HA -0.211 4.130 4.340 0.002 0.000 0.211 68 L C 2.629 179.299 176.870 -0.335 0.000 1.089 68 L CA 0.987 55.499 54.840 -0.547 0.000 0.757 68 L CB -0.359 40.998 42.059 -1.169 0.000 0.899 68 L HN 0.382 nan 8.230 nan 0.000 0.434 69 M N -1.064 118.367 119.600 -0.282 0.000 2.123 69 M HA -0.237 4.244 4.480 0.002 0.000 0.263 69 M C 2.744 178.962 176.300 -0.136 0.000 1.069 69 M CA 2.478 57.672 55.300 -0.176 0.000 1.133 69 M CB -0.671 31.624 32.600 -0.509 0.000 1.356 69 M HN 0.398 nan 8.290 nan 0.000 0.415 70 Y N 0.275 120.464 120.300 -0.185 0.000 2.145 70 Y HA -0.285 4.266 4.550 0.002 0.000 0.286 70 Y C 2.390 178.244 175.900 -0.077 0.000 1.145 70 Y CA 2.587 60.612 58.100 -0.126 0.000 1.148 70 Y CB -1.291 37.095 38.460 -0.124 0.000 0.981 70 Y HN 0.435 nan 8.280 nan 0.000 0.507 71 K N -0.162 120.189 120.400 -0.081 0.000 2.034 71 K HA -0.221 4.100 4.320 0.002 0.000 0.214 71 K C -0.324 176.283 176.600 0.010 0.000 1.051 71 K CA 2.146 58.407 56.287 -0.043 0.000 0.931 71 K CB -0.351 32.110 32.500 -0.064 0.000 0.715 71 K HN 0.551 nan 8.250 nan 0.000 0.446 72 D N -1.154 119.283 120.400 0.061 0.000 2.586 72 D HA 0.230 4.871 4.640 0.002 0.000 0.254 72 D C -2.315 174.083 176.300 0.164 0.000 1.248 72 D CA -1.935 52.142 54.000 0.128 0.000 0.843 72 D CB 1.521 42.443 40.800 0.204 0.000 1.332 72 D HN -0.077 nan 8.370 nan 0.000 0.523 73 P HA -0.123 nan 4.420 nan 0.000 0.215 73 P C 1.430 178.790 177.300 0.100 0.000 1.153 73 P CA 0.830 63.988 63.100 0.097 0.000 0.853 73 P CB 0.381 32.115 31.700 0.056 0.000 0.788 74 K N -0.060 120.381 120.400 0.069 0.000 2.160 74 K HA -0.178 4.143 4.320 0.002 0.000 0.206 74 K C 1.978 178.584 176.600 0.010 0.000 1.047 74 K CA 1.323 57.635 56.287 0.042 0.000 0.930 74 K CB -0.334 32.182 32.500 0.028 0.000 0.720 74 K HN 0.240 nan 8.250 nan 0.000 0.450 75 K N -1.126 119.275 120.400 0.001 0.000 2.141 75 K HA -0.055 4.266 4.320 0.002 0.000 0.202 75 K C 1.510 177.954 176.600 -0.259 0.000 1.045 75 K CA 0.561 56.752 56.287 -0.160 0.000 0.971 75 K CB 0.114 32.501 32.500 -0.188 0.000 0.795 75 K HN 0.075 nan 8.250 nan 0.000 0.459 76 W N 0.276 121.586 121.300 0.016 0.000 3.211 76 W HA 0.282 4.943 4.660 0.001 0.000 0.292 76 W C 1.784 178.351 176.519 0.079 0.000 1.268 76 W CA 0.148 57.510 57.345 0.028 0.000 1.702 76 W CB 0.407 29.864 29.460 -0.005 0.000 1.092 76 W HN 0.145 nan 8.180 nan 0.000 0.643 77 A N 0.565 123.532 122.820 0.244 0.000 1.902 77 A HA -0.242 4.079 4.320 0.002 0.000 0.217 77 A C 1.898 179.615 177.584 0.221 0.000 1.181 77 A CA 2.062 54.255 52.037 0.260 0.000 0.623 77 A CB -0.677 18.441 19.000 0.196 0.000 0.818 77 A HN 0.267 nan 8.150 nan 0.000 0.443 78 M N 0.856 120.530 119.600 0.122 0.000 2.059 78 M HA -0.050 4.431 4.480 0.002 0.000 0.259 78 M C -0.878 175.449 176.300 0.045 0.000 1.072 78 M CA 2.397 57.731 55.300 0.057 0.000 1.117 78 M CB -1.180 31.426 32.600 0.009 0.000 1.320 78 M HN 0.213 nan 8.290 nan 0.000 0.408 79 P HA -0.168 nan 4.420 nan 0.000 0.217 79 P C 1.747 179.142 177.300 0.158 0.000 1.150 79 P CA 1.434 64.594 63.100 0.100 0.000 0.832 79 P CB -0.614 31.179 31.700 0.155 0.000 0.787 80 F N 1.751 121.756 119.950 0.091 0.000 2.051 80 F HA -0.183 4.345 4.527 0.001 0.000 0.296 80 F C 2.284 178.011 175.800 -0.122 0.000 1.122 80 F CA 1.767 59.774 58.000 0.012 0.000 1.201 80 F CB -1.066 37.943 39.000 0.016 0.000 0.978 80 F HN -0.211 nan 8.300 nan 0.000 0.472 81 Q N -0.006 119.571 119.800 -0.371 0.000 2.124 81 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 81 Q C 2.572 178.342 176.000 -0.384 0.000 0.977 81 Q CA 1.544 57.064 55.803 -0.471 0.000 0.850 81 Q CB -1.165 27.486 28.738 -0.144 0.000 0.901 81 Q HN 0.507 nan 8.270 nan 0.000 0.429 82 S N -0.151 115.395 115.700 -0.258 0.000 2.370 82 S HA -0.193 4.278 4.470 0.002 0.000 0.226 82 S C 1.821 176.252 174.600 -0.282 0.000 1.033 82 S CA 1.057 59.081 58.200 -0.292 0.000 1.011 82 S CB -0.219 62.849 63.200 -0.220 0.000 0.852 82 S HN 0.469 nan 8.310 nan 0.000 0.457 83 Y N 1.661 121.748 120.300 -0.356 0.000 2.286 83 Y HA 0.070 4.620 4.550 0.001 0.000 0.293 83 Y C 2.191 177.859 175.900 -0.387 0.000 1.124 83 Y CA 0.984 58.904 58.100 -0.301 0.000 1.178 83 Y CB -0.595 37.759 38.460 -0.177 0.000 1.010 83 Y HN 0.107 nan 8.280 nan 0.000 0.536 84 V N -0.386 119.057 119.914 -0.786 0.000 2.287 84 V HA -0.353 3.768 4.120 0.002 0.000 0.248 84 V C 2.269 178.075 176.094 -0.480 0.000 1.053 84 V CA 2.531 64.278 62.300 -0.922 0.000 1.027 84 V CB -1.172 29.864 31.823 -1.311 0.000 0.646 84 V HN 0.443 nan 8.190 nan 0.000 0.447 85 T N 0.561 114.870 114.554 -0.407 0.000 2.665 85 T HA -0.243 4.108 4.350 0.002 0.000 0.268 85 T C 1.873 176.417 174.700 -0.260 0.000 1.035 85 T CA 2.035 63.978 62.100 -0.262 0.000 1.151 85 T CB -0.413 68.270 68.868 -0.308 0.000 0.862 85 T HN 0.315 nan 8.240 nan 0.000 0.438 86 L N 1.794 122.812 121.223 -0.342 0.000 1.994 86 L HA -0.122 4.219 4.340 0.002 0.000 0.208 86 L C 2.768 179.480 176.870 -0.263 0.000 1.071 86 L CA 2.570 57.232 54.840 -0.297 0.000 0.745 86 L CB -1.515 40.370 42.059 -0.290 0.000 0.892 86 L HN 0.468 nan 8.230 nan 0.000 0.431 87 T N -3.513 110.819 114.554 -0.371 0.000 2.803 87 T HA -0.218 4.133 4.350 0.002 0.000 0.269 87 T C 1.898 176.520 174.700 -0.131 0.000 1.052 87 T CA 1.561 63.525 62.100 -0.227 0.000 1.136 87 T CB -0.438 68.363 68.868 -0.112 0.000 0.864 87 T HN 0.246 nan 8.240 nan 0.000 0.467 88 M N 1.037 120.561 119.600 -0.127 0.000 2.117 88 M HA 0.166 4.647 4.480 0.002 0.000 0.262 88 M C 2.443 178.677 176.300 -0.110 0.000 1.065 88 M CA 1.115 56.321 55.300 -0.157 0.000 1.114 88 M CB -1.345 31.188 32.600 -0.111 0.000 1.361 88 M HN 0.321 nan 8.290 nan 0.000 0.408 89 L N -0.424 120.788 121.223 -0.019 0.000 2.083 89 L HA -0.256 4.085 4.340 0.002 0.000 0.209 89 L C 2.575 179.475 176.870 0.050 0.000 1.083 89 L CA 1.225 56.101 54.840 0.060 0.000 0.752 89 L CB -0.623 41.447 42.059 0.018 0.000 0.899 89 L HN 0.391 nan 8.230 nan 0.000 0.433 90 Q N -0.575 119.216 119.800 -0.015 0.000 2.030 90 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 90 Q C 2.449 178.443 176.000 -0.010 0.000 0.986 90 Q CA 2.085 57.887 55.803 -0.002 0.000 0.843 90 Q CB -0.124 28.594 28.738 -0.034 0.000 0.904 90 Q HN 0.409 nan 8.270 nan 0.000 0.420 91 S N -0.186 115.468 115.700 -0.076 0.000 2.348 91 S HA -0.171 4.300 4.470 0.002 0.000 0.221 91 S C 1.713 176.274 174.600 -0.065 0.000 1.033 91 S CA 1.045 59.181 58.200 -0.106 0.000 1.010 91 S CB -0.418 62.663 63.200 -0.200 0.000 0.891 91 S HN 0.415 nan 8.310 nan 0.000 0.442 92 H N 1.269 120.318 119.070 -0.034 0.000 2.426 92 H HA -0.064 4.493 4.556 0.001 0.000 0.298 92 H C 2.360 177.669 175.328 -0.032 0.000 1.107 92 H CA 1.840 57.860 56.048 -0.046 0.000 1.298 92 H CB -0.569 29.142 29.762 -0.085 0.000 1.377 92 H HN 0.598 nan 8.280 nan 0.000 0.519 93 T N -2.641 111.986 114.554 0.121 0.000 3.054 93 T HA 0.483 4.834 4.350 0.002 0.000 0.255 93 T C 0.992 175.719 174.700 0.044 0.000 1.035 93 T CA 0.186 62.331 62.100 0.074 0.000 0.941 93 T CB 0.079 69.049 68.868 0.169 0.000 1.026 93 T HN 0.339 nan 8.240 nan 0.000 0.533 94 A N 3.729 126.577 122.820 0.047 0.000 2.565 94 A HA 0.491 4.812 4.320 0.002 0.000 0.237 94 A C -2.150 175.446 177.584 0.020 0.000 1.053 94 A CA -0.920 51.138 52.037 0.034 0.000 0.755 94 A CB -0.209 18.802 19.000 0.018 0.000 0.980 94 A HN 0.365 nan 8.150 nan 0.000 0.506 95 P HA 0.510 nan 4.420 nan 0.000 0.279 95 P C -0.353 176.958 177.300 0.017 0.000 1.252 95 P CA -0.156 62.950 63.100 0.011 0.000 0.811 95 P CB 1.520 33.227 31.700 0.011 0.000 1.035 96 T N -0.316 114.250 114.554 0.019 0.000 2.942 96 T HA 0.255 4.606 4.350 0.002 0.000 0.327 96 T C 0.598 175.313 174.700 0.025 0.000 1.360 96 T CA -0.700 61.414 62.100 0.023 0.000 1.055 96 T CB 0.396 69.281 68.868 0.028 0.000 1.261 96 T HN 0.484 nan 8.240 nan 0.000 0.485 97 N N 2.033 120.748 118.700 0.025 0.000 2.353 97 N HA 0.048 4.788 4.740 0.002 0.000 0.185 97 N C 0.046 175.575 175.510 0.030 0.000 1.098 97 N CA -0.515 52.550 53.050 0.025 0.000 0.872 97 N CB 0.326 38.826 38.487 0.022 0.000 0.970 97 N HN 0.260 nan 8.380 nan 0.000 0.467 98 K N 1.532 121.954 120.400 0.036 0.000 2.319 98 K HA 0.096 4.417 4.320 0.002 0.000 0.265 98 K C 0.884 177.513 176.600 0.049 0.000 1.000 98 K CA -0.065 56.247 56.287 0.042 0.000 0.943 98 K CB 0.879 33.408 32.500 0.048 0.000 0.950 98 K HN 0.039 nan 8.250 nan 0.000 0.485 99 K N 0.821 121.251 120.400 0.049 0.000 2.404 99 K HA 0.078 4.399 4.320 0.002 0.000 0.194 99 K C 0.245 176.895 176.600 0.083 0.000 1.023 99 K CA -0.045 56.275 56.287 0.055 0.000 1.094 99 K CB -0.133 32.386 32.500 0.032 0.000 0.841 99 K HN 0.341 nan 8.250 nan 0.000 0.523 100 L N -0.166 121.109 121.223 0.088 0.000 2.472 100 L HA 0.400 4.741 4.340 0.002 0.000 0.260 100 L C -1.774 175.153 176.870 0.096 0.000 0.963 100 L CA -0.490 54.425 54.840 0.124 0.000 0.829 100 L CB 2.082 44.204 42.059 0.105 0.000 1.348 100 L HN -0.185 nan 8.230 nan 0.000 0.408 101 K N 4.991 125.452 120.400 0.101 0.000 2.507 101 K HA 0.705 5.026 4.320 0.002 0.000 0.251 101 K C -1.878 174.735 176.600 0.021 0.000 0.943 101 K CA -0.495 55.822 56.287 0.050 0.000 0.794 101 K CB 1.445 33.976 32.500 0.051 0.000 1.188 101 K HN 0.695 nan 8.250 nan 0.000 0.428 102 I N 4.734 125.286 120.570 -0.030 0.000 2.466 102 I HA 0.375 4.546 4.170 0.002 0.000 0.289 102 I C -0.560 175.533 176.117 -0.041 0.000 1.026 102 I CA -0.775 60.484 61.300 -0.069 0.000 1.078 102 I CB 2.015 39.873 38.000 -0.236 0.000 1.249 102 I HN 0.488 nan 8.210 nan 0.000 0.429 103 M N 5.016 124.612 119.600 -0.005 0.000 2.311 103 M HA 0.322 4.803 4.480 0.002 0.000 0.325 103 M C -0.282 176.041 176.300 0.038 0.000 1.061 103 M CA -0.514 54.784 55.300 -0.003 0.000 0.957 103 M CB 2.148 34.736 32.600 -0.021 0.000 1.646 103 M HN 0.492 nan 8.290 nan 0.000 0.434 104 E N 5.105 125.324 120.200 0.031 0.000 2.129 104 E HA 0.235 4.586 4.350 0.002 0.000 0.283 104 E C -0.535 176.122 176.600 0.096 0.000 1.080 104 E CA -0.035 56.411 56.400 0.077 0.000 0.867 104 E CB 0.519 30.253 29.700 0.057 0.000 1.056 104 E HN 0.548 nan 8.360 nan 0.000 0.404 105 R N 1.107 121.708 120.500 0.170 0.000 3.876 105 R HA -0.183 4.158 4.340 0.002 0.000 0.488 105 R C -0.802 175.596 176.300 0.164 0.000 0.241 105 R CA 0.998 57.233 56.100 0.224 0.000 1.529 105 R CB -1.563 28.878 30.300 0.236 0.000 1.077 105 R HN 0.850 nan 8.270 nan 0.000 0.529 106 S N -1.623 114.185 115.700 0.181 0.000 2.661 106 S HA 0.415 4.886 4.470 0.002 0.000 0.268 106 S C 0.555 175.189 174.600 0.056 0.000 1.162 106 S CA -0.423 57.870 58.200 0.155 0.000 0.817 106 S CB 1.189 64.644 63.200 0.426 0.000 1.141 106 S HN 0.724 nan 8.310 nan 0.000 0.477 107 I N 0.307 120.903 120.570 0.043 0.000 2.361 107 I HA -0.047 4.124 4.170 0.002 0.000 0.251 107 I C 1.641 177.459 176.117 -0.499 0.000 1.133 107 I CA 1.409 62.557 61.300 -0.253 0.000 1.413 107 I CB -0.245 37.542 38.000 -0.354 0.000 1.073 107 I HN 0.679 nan 8.210 nan 0.000 0.424 108 F N 0.804 120.624 119.950 -0.218 0.000 2.102 108 F HA -0.232 4.296 4.527 0.001 0.000 0.298 108 F C 2.864 178.157 175.800 -0.845 0.000 1.105 108 F CA 1.458 59.108 58.000 -0.583 0.000 1.239 108 F CB -0.949 37.940 39.000 -0.186 0.000 0.991 108 F HN 0.128 nan 8.300 nan 0.000 0.474 109 S N 0.589 116.122 115.700 -0.278 0.000 2.382 109 S HA -0.153 4.318 4.470 0.002 0.000 0.228 109 S C 2.213 176.768 174.600 -0.075 0.000 1.027 109 S CA 0.722 58.784 58.200 -0.230 0.000 0.991 109 S CB -1.042 62.319 63.200 0.269 0.000 0.823 109 S HN 0.319 nan 8.310 nan 0.000 0.469 110 A N 2.471 125.260 122.820 -0.052 0.000 1.902 110 A HA -0.095 4.226 4.320 0.002 0.000 0.217 110 A C 2.296 179.799 177.584 -0.135 0.000 1.181 110 A CA 1.622 53.652 52.037 -0.011 0.000 0.623 110 A CB -0.665 18.268 19.000 -0.111 0.000 0.818 110 A HN 0.540 nan 8.150 nan 0.000 0.443 111 R N -1.651 118.546 120.500 -0.504 0.000 2.055 111 R HA -0.092 4.248 4.340 0.002 0.000 0.228 111 R C 2.021 178.026 176.300 -0.493 0.000 1.143 111 R CA 1.741 57.359 56.100 -0.804 0.000 0.945 111 R CB -0.465 28.814 30.300 -1.701 0.000 0.841 111 R HN 0.622 nan 8.270 nan 0.000 0.429 112 Y N -0.619 119.374 120.300 -0.511 0.000 2.373 112 Y HA -0.156 4.395 4.550 0.002 0.000 0.293 112 Y C 2.395 178.067 175.900 -0.380 0.000 1.129 112 Y CA 0.301 58.107 58.100 -0.490 0.000 1.226 112 Y CB 0.192 38.149 38.460 -0.838 0.000 1.000 112 Y HN 0.221 nan 8.280 nan 0.000 0.549 113 C N -1.626 117.513 119.300 -0.267 0.000 2.598 113 C HA 0.074 4.535 4.460 0.002 0.000 0.291 113 C C 2.294 177.130 174.990 -0.256 0.000 1.437 113 C CA -0.143 58.674 59.018 -0.335 0.000 1.864 113 C CB -1.137 26.230 27.740 -0.622 0.000 2.068 113 C HN 0.373 nan 8.230 nan 0.000 0.618 114 F N 1.291 121.214 119.950 -0.045 0.000 2.163 114 F HA -0.067 4.461 4.527 0.002 0.000 0.297 114 F C 2.431 178.276 175.800 0.075 0.000 1.094 114 F CA 1.275 59.303 58.000 0.045 0.000 1.290 114 F CB -0.911 38.132 39.000 0.072 0.000 1.017 114 F HN -0.045 nan 8.300 nan 0.000 0.483 115 V N -0.057 119.986 119.914 0.215 0.000 2.270 115 V HA -0.250 3.871 4.120 0.002 0.000 0.245 115 V C 2.409 178.632 176.094 0.216 0.000 1.043 115 V CA 2.090 64.524 62.300 0.222 0.000 1.014 115 V CB -0.465 31.496 31.823 0.230 0.000 0.645 115 V HN 0.225 nan 8.190 nan 0.000 0.447 116 E N 0.872 121.163 120.200 0.151 0.000 2.118 116 E HA -0.249 4.102 4.350 0.002 0.000 0.195 116 E C 2.024 178.645 176.600 0.035 0.000 0.992 116 E CA 1.911 58.368 56.400 0.096 0.000 0.804 116 E CB -0.601 29.134 29.700 0.058 0.000 0.741 116 E HN 0.646 nan 8.360 nan 0.000 0.458 117 N N -0.797 117.927 118.700 0.040 0.000 2.142 117 N HA -0.126 4.615 4.740 0.002 0.000 0.186 117 N C 1.809 177.382 175.510 0.105 0.000 1.023 117 N CA 1.292 54.369 53.050 0.045 0.000 0.852 117 N CB -0.087 38.406 38.487 0.009 0.000 0.998 117 N HN 0.266 nan 8.380 nan 0.000 0.424 118 M N 0.390 120.084 119.600 0.158 0.000 2.296 118 M HA -0.100 4.381 4.480 0.002 0.000 0.265 118 M C 2.286 178.648 176.300 0.103 0.000 1.064 118 M CA 0.905 56.306 55.300 0.168 0.000 1.109 118 M CB -0.053 32.675 32.600 0.213 0.000 1.396 118 M HN 0.129 nan 8.290 nan 0.000 0.430 119 R N 0.490 121.022 120.500 0.053 0.000 2.062 119 R HA -0.120 4.221 4.340 0.002 0.000 0.231 119 R C 2.178 178.444 176.300 -0.057 0.000 1.136 119 R CA 1.599 57.660 56.100 -0.065 0.000 0.948 119 R CB -0.063 30.025 30.300 -0.352 0.000 0.845 119 R HN 0.262 nan 8.270 nan 0.000 0.430 120 R N 0.704 121.179 120.500 -0.042 0.000 2.096 120 R HA -0.147 4.194 4.340 0.002 0.000 0.240 120 R C 1.771 178.078 176.300 0.013 0.000 1.139 120 R CA 2.011 58.099 56.100 -0.020 0.000 0.952 120 R CB -0.514 29.782 30.300 -0.006 0.000 0.854 120 R HN 0.580 nan 8.270 nan 0.000 0.436 121 N N -0.201 118.526 118.700 0.046 0.000 2.370 121 N HA -0.008 4.732 4.740 0.002 0.000 0.198 121 N C 0.552 176.091 175.510 0.050 0.000 1.156 121 N CA 0.688 53.773 53.050 0.058 0.000 0.839 121 N CB 0.778 39.322 38.487 0.095 0.000 0.989 121 N HN 0.294 nan 8.380 nan 0.000 0.468 122 G N 0.581 109.403 108.800 0.037 0.000 2.203 122 G HA2 -0.341 3.619 3.960 0.002 0.000 0.263 122 G HA3 -0.341 3.619 3.960 0.002 0.000 0.263 122 G C 0.817 175.747 174.900 0.050 0.000 1.012 122 G CA 0.646 45.766 45.100 0.035 0.000 0.749 122 G HN 0.432 nan 8.290 nan 0.000 0.512 123 S N -0.851 114.891 115.700 0.071 0.000 2.383 123 S HA 0.112 4.583 4.470 0.002 0.000 0.227 123 S C 1.177 175.830 174.600 0.089 0.000 1.026 123 S CA 0.724 58.974 58.200 0.083 0.000 0.981 123 S CB 0.045 63.311 63.200 0.111 0.000 0.818 123 S HN 0.499 nan 8.310 nan 0.000 0.472 124 L N 2.427 123.711 121.223 0.102 0.000 2.262 124 L HA 0.333 4.674 4.340 0.002 0.000 0.288 124 L C 0.123 177.050 176.870 0.095 0.000 1.035 124 L CA -0.402 54.508 54.840 0.116 0.000 0.820 124 L CB 1.012 43.179 42.059 0.180 0.000 1.204 124 L HN 0.123 nan 8.230 nan 0.000 0.424 125 E N 1.363 121.608 120.200 0.075 0.000 2.409 125 E HA -0.069 4.282 4.350 0.002 0.000 0.257 125 E C 0.431 177.088 176.600 0.094 0.000 1.150 125 E CA -0.311 56.126 56.400 0.062 0.000 0.942 125 E CB 0.803 30.527 29.700 0.040 0.000 0.979 125 E HN 0.418 nan 8.360 nan 0.000 0.447 126 Q N 1.497 121.344 119.800 0.078 0.000 2.118 126 Q HA -0.199 4.142 4.340 0.002 0.000 0.211 126 Q C 1.949 178.032 176.000 0.139 0.000 0.998 126 Q CA 2.401 58.272 55.803 0.113 0.000 0.872 126 Q CB -0.811 27.970 28.738 0.072 0.000 0.925 126 Q HN 0.786 nan 8.270 nan 0.000 0.414 127 G N -0.663 108.187 108.800 0.084 0.000 2.422 127 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 127 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 127 G C 1.364 176.301 174.900 0.062 0.000 1.146 127 G CA 1.049 46.185 45.100 0.060 0.000 0.769 127 G HN 0.368 nan 8.290 nan 0.000 0.547 128 M N -1.115 118.532 119.600 0.078 0.000 2.123 128 M HA 0.063 4.544 4.480 0.002 0.000 0.263 128 M C 2.313 178.672 176.300 0.098 0.000 1.069 128 M CA 1.171 56.514 55.300 0.071 0.000 1.133 128 M CB -0.395 32.247 32.600 0.070 0.000 1.356 128 M HN 0.304 nan 8.290 nan 0.000 0.415 129 Y N 1.704 122.030 120.300 0.045 0.000 2.081 129 Y HA -0.349 4.202 4.550 0.002 0.000 0.280 129 Y C 2.069 178.009 175.900 0.068 0.000 1.163 129 Y CA 2.000 60.138 58.100 0.063 0.000 1.135 129 Y CB -0.565 37.933 38.460 0.062 0.000 0.970 129 Y HN 0.271 nan 8.280 nan 0.000 0.498 130 N N -0.496 118.186 118.700 -0.030 0.000 2.166 130 N HA -0.152 4.589 4.740 0.002 0.000 0.186 130 N C 1.767 177.209 175.510 -0.113 0.000 1.019 130 N CA 1.901 54.888 53.050 -0.105 0.000 0.856 130 N CB -0.779 37.728 38.487 0.033 0.000 0.993 130 N HN 0.449 nan 8.380 nan 0.000 0.426 131 T N 1.949 116.472 114.554 -0.051 0.000 2.708 131 T HA -0.039 4.312 4.350 0.002 0.000 0.266 131 T C 2.165 176.872 174.700 0.012 0.000 1.037 131 T CA 0.815 62.909 62.100 -0.010 0.000 1.146 131 T CB -0.346 68.545 68.868 0.038 0.000 0.865 131 T HN 0.139 nan 8.240 nan 0.000 0.435 132 L N 0.747 121.929 121.223 -0.068 0.000 2.042 132 L HA -0.098 4.243 4.340 0.002 0.000 0.210 132 L C 2.935 179.668 176.870 -0.227 0.000 1.076 132 L CA 1.175 55.904 54.840 -0.185 0.000 0.749 132 L CB -0.550 41.397 42.059 -0.186 0.000 0.893 132 L HN 0.125 nan 8.230 nan 0.000 0.432 133 E N -0.029 120.051 120.200 -0.200 0.000 2.077 133 E HA -0.184 4.167 4.350 0.002 0.000 0.193 133 E C 2.199 178.796 176.600 -0.005 0.000 0.989 133 E CA 0.894 57.247 56.400 -0.078 0.000 0.800 133 E CB -0.078 29.441 29.700 -0.303 0.000 0.746 133 E HN 0.402 nan 8.360 nan 0.000 0.452 134 E N -0.187 119.974 120.200 -0.065 0.000 2.058 134 E HA -0.187 4.163 4.350 0.002 0.000 0.194 134 E C 2.011 178.574 176.600 -0.062 0.000 0.997 134 E CA 0.730 57.082 56.400 -0.079 0.000 0.801 134 E CB -0.527 29.081 29.700 -0.154 0.000 0.746 134 E HN 0.394 nan 8.360 nan 0.000 0.450 135 W N 0.350 121.567 121.300 -0.139 0.000 2.335 135 W HA -0.210 4.450 4.660 0.001 0.000 0.311 135 W C 2.305 178.758 176.519 -0.109 0.000 1.213 135 W CA 1.221 58.479 57.345 -0.145 0.000 1.274 135 W CB -0.753 28.527 29.460 -0.300 0.000 1.148 135 W HN 0.196 nan 8.180 nan 0.000 0.498 136 Y N 0.205 120.610 120.300 0.175 0.000 2.151 136 Y HA -0.309 4.241 4.550 0.001 0.000 0.284 136 Y C 2.328 178.257 175.900 0.048 0.000 1.166 136 Y CA 1.557 59.683 58.100 0.043 0.000 1.163 136 Y CB -0.521 37.902 38.460 -0.062 0.000 0.974 136 Y HN -0.104 nan 8.280 nan 0.000 0.511 137 K N -0.749 119.770 120.400 0.199 0.000 2.057 137 K HA -0.174 4.147 4.320 0.002 0.000 0.206 137 K C 1.832 178.504 176.600 0.120 0.000 1.050 137 K CA 1.501 57.866 56.287 0.130 0.000 0.935 137 K CB -0.372 32.183 32.500 0.092 0.000 0.715 137 K HN 0.206 nan 8.250 nan 0.000 0.439 138 F N 1.610 121.555 119.950 -0.008 0.000 2.234 138 F HA -0.060 4.468 4.527 0.001 0.000 0.299 138 F C 1.689 177.516 175.800 0.046 0.000 1.087 138 F CA 0.960 58.939 58.000 -0.035 0.000 1.340 138 F CB -0.011 38.883 39.000 -0.176 0.000 1.031 138 F HN -0.107 nan 8.300 nan 0.000 0.500 139 I N 0.915 121.537 120.570 0.087 0.000 2.226 139 I HA -0.298 3.873 4.170 0.002 0.000 0.245 139 I C 2.368 178.441 176.117 -0.073 0.000 1.100 139 I CA 1.831 63.142 61.300 0.018 0.000 1.374 139 I CB -0.638 37.442 38.000 0.134 0.000 1.057 139 I HN 0.261 nan 8.210 nan 0.000 0.413 140 E N 1.030 121.216 120.200 -0.023 0.000 2.268 140 E HA -0.224 4.127 4.350 0.002 0.000 0.195 140 E C 1.616 178.179 176.600 -0.062 0.000 0.995 140 E CA 1.023 57.413 56.400 -0.017 0.000 0.836 140 E CB -0.327 29.400 29.700 0.045 0.000 0.763 140 E HN 0.589 nan 8.360 nan 0.000 0.491 141 E N 0.964 121.073 120.200 -0.151 0.000 2.158 141 E HA -0.081 4.270 4.350 0.002 0.000 0.191 141 E C 1.962 178.423 176.600 -0.232 0.000 0.982 141 E CA 1.378 57.672 56.400 -0.178 0.000 0.823 141 E CB 0.224 29.802 29.700 -0.204 0.000 0.766 141 E HN 0.386 nan 8.360 nan 0.000 0.468 142 S N -0.435 115.045 115.700 -0.367 0.000 2.539 142 S HA 0.202 4.673 4.470 0.002 0.000 0.226 142 S C 0.710 175.259 174.600 -0.084 0.000 1.054 142 S CA -0.337 57.670 58.200 -0.321 0.000 0.910 142 S CB 0.438 63.225 63.200 -0.688 0.000 0.818 142 S HN -0.025 nan 8.310 nan 0.000 0.490 143 I N 2.555 123.097 120.570 -0.047 0.000 2.436 143 I HA 0.347 4.518 4.170 0.002 0.000 0.289 143 I C -0.669 175.493 176.117 0.074 0.000 1.010 143 I CA -0.880 60.468 61.300 0.080 0.000 1.098 143 I CB 1.643 39.699 38.000 0.093 0.000 1.266 143 I HN 0.204 nan 8.210 nan 0.000 0.434 144 H N 6.437 125.511 119.070 0.007 0.000 2.878 144 H HA 0.306 4.863 4.556 0.001 0.000 0.290 144 H C -1.094 174.205 175.328 -0.049 0.000 1.065 144 H CA -0.100 55.932 56.048 -0.026 0.000 1.477 144 H CB 0.690 30.428 29.762 -0.041 0.000 1.484 144 H HN 0.241 nan 8.280 nan 0.000 0.504 145 V N 6.588 126.204 119.914 -0.497 0.000 2.294 145 V HA 0.090 4.211 4.120 0.002 0.000 0.272 145 V C 0.187 175.920 176.094 -0.603 0.000 1.027 145 V CA -0.841 61.124 62.300 -0.557 0.000 0.823 145 V CB 0.538 32.032 31.823 -0.547 0.000 1.030 145 V HN 0.763 nan 8.190 nan 0.000 0.457 146 Q N 3.669 123.102 119.800 -0.612 0.000 2.271 146 Q HA 0.515 4.856 4.340 0.002 0.000 0.273 146 Q C -0.121 175.808 176.000 -0.120 0.000 1.051 146 Q CA 0.470 56.088 55.803 -0.309 0.000 0.901 146 Q CB 0.955 29.636 28.738 -0.095 0.000 1.174 146 Q HN 0.934 nan 8.270 nan 0.000 0.385 147 A N 4.882 127.646 122.820 -0.094 0.000 2.604 147 A HA 0.298 4.619 4.320 0.002 0.000 0.285 147 A C -0.710 176.775 177.584 -0.165 0.000 1.095 147 A CA -0.669 51.331 52.037 -0.063 0.000 0.842 147 A CB 0.786 19.819 19.000 0.056 0.000 1.385 147 A HN 0.871 nan 8.150 nan 0.000 0.404 148 D N 0.781 120.988 120.400 -0.323 0.000 2.338 148 D HA 0.186 4.827 4.640 0.002 0.000 0.208 148 D C -0.171 175.942 176.300 -0.312 0.000 0.997 148 D CA 0.733 54.454 54.000 -0.465 0.000 0.880 148 D CB 0.865 40.954 40.800 -1.184 0.000 0.980 148 D HN 0.407 nan 8.370 nan 0.000 0.509 149 L N 0.935 122.019 121.223 -0.232 0.000 2.588 149 L HA 0.356 4.696 4.340 0.002 0.000 0.263 149 L C -1.743 175.108 176.870 -0.031 0.000 0.935 149 L CA -0.431 54.370 54.840 -0.063 0.000 0.891 149 L CB 2.332 44.438 42.059 0.079 0.000 1.318 149 L HN -0.252 nan 8.230 nan 0.000 0.409 150 I N 5.421 125.965 120.570 -0.043 0.000 2.365 150 I HA 0.399 4.570 4.170 0.002 0.000 0.291 150 I C -0.332 175.786 176.117 0.002 0.000 1.004 150 I CA -0.191 61.089 61.300 -0.034 0.000 1.311 150 I CB 1.312 39.221 38.000 -0.153 0.000 1.401 150 I HN 0.452 nan 8.210 nan 0.000 0.491 151 I N 6.821 127.416 120.570 0.042 0.000 2.330 151 I HA 0.128 4.299 4.170 0.002 0.000 0.286 151 I C -0.886 175.267 176.117 0.060 0.000 1.025 151 I CA -0.697 60.627 61.300 0.039 0.000 1.197 151 I CB 0.663 38.688 38.000 0.042 0.000 1.358 151 I HN 0.450 nan 8.210 nan 0.000 0.467 152 Y N 7.909 128.141 120.300 -0.114 0.000 2.477 152 Y HA 0.329 4.880 4.550 0.001 0.000 0.349 152 Y C -0.133 175.696 175.900 -0.118 0.000 0.977 152 Y CA -1.288 56.743 58.100 -0.114 0.000 1.214 152 Y CB 0.514 38.885 38.460 -0.148 0.000 1.124 152 Y HN 0.385 nan 8.280 nan 0.000 0.521 153 L N 8.011 129.233 121.223 -0.001 0.000 2.415 153 L HA 0.256 4.597 4.340 0.002 0.000 0.269 153 L C 0.756 177.422 176.870 -0.340 0.000 1.244 153 L CA -0.005 54.723 54.840 -0.187 0.000 1.113 153 L CB -0.301 41.693 42.059 -0.110 0.000 1.352 153 L HN 0.478 nan 8.230 nan 0.000 0.433 154 R N 2.222 122.279 120.500 -0.739 0.000 2.442 154 R HA 0.265 4.606 4.340 0.002 0.000 0.291 154 R C 0.181 176.293 176.300 -0.313 0.000 1.069 154 R CA 0.156 55.735 56.100 -0.868 0.000 1.022 154 R CB 0.778 30.471 30.300 -1.011 0.000 0.976 154 R HN 0.626 nan 8.270 nan 0.000 0.443 155 T N -0.196 114.274 114.554 -0.139 0.000 2.716 155 T HA 0.482 4.833 4.350 0.002 0.000 0.286 155 T C -0.557 174.082 174.700 -0.102 0.000 1.052 155 T CA -0.835 61.214 62.100 -0.085 0.000 1.024 155 T CB 1.458 70.291 68.868 -0.058 0.000 1.349 155 T HN 0.517 nan 8.240 nan 0.000 0.525 156 S N -0.044 115.566 115.700 -0.150 0.000 2.472 156 S HA 0.546 5.017 4.470 0.002 0.000 0.303 156 S C -2.225 172.242 174.600 -0.221 0.000 1.099 156 S CA -1.457 56.584 58.200 -0.264 0.000 1.077 156 S CB 1.401 64.505 63.200 -0.160 0.000 1.031 156 S HN 0.481 nan 8.310 nan 0.000 0.487 157 P HA -0.188 nan 4.420 nan 0.000 0.218 157 P C 0.910 178.170 177.300 -0.067 0.000 1.154 157 P CA 1.520 64.534 63.100 -0.144 0.000 0.872 157 P CB 0.061 31.684 31.700 -0.128 0.000 0.790 158 E N -0.917 119.240 120.200 -0.071 0.000 2.072 158 E HA -0.103 4.248 4.350 0.002 0.000 0.191 158 E C 2.071 178.656 176.600 -0.025 0.000 0.985 158 E CA 0.837 57.217 56.400 -0.035 0.000 0.801 158 E CB -1.377 28.302 29.700 -0.034 0.000 0.750 158 E HN 0.037 nan 8.360 nan 0.000 0.452 159 V N 1.062 120.953 119.914 -0.038 0.000 2.407 159 V HA -0.251 3.870 4.120 0.002 0.000 0.248 159 V C 2.191 178.279 176.094 -0.010 0.000 1.055 159 V CA 1.755 64.041 62.300 -0.024 0.000 1.049 159 V CB -0.819 30.984 31.823 -0.033 0.000 0.662 159 V HN 0.356 nan 8.190 nan 0.000 0.455 160 A N -1.068 121.744 122.820 -0.015 0.000 1.902 160 A HA -0.227 4.094 4.320 0.002 0.000 0.217 160 A C 2.340 179.941 177.584 0.027 0.000 1.181 160 A CA 2.454 54.497 52.037 0.010 0.000 0.623 160 A CB -1.118 17.888 19.000 0.010 0.000 0.818 160 A HN 0.746 nan 8.150 nan 0.000 0.443 161 Y N -1.641 118.672 120.300 0.022 0.000 2.145 161 Y HA -0.025 4.526 4.550 0.002 0.000 0.286 161 Y C 2.790 178.707 175.900 0.030 0.000 1.145 161 Y CA 2.806 60.927 58.100 0.035 0.000 1.148 161 Y CB -1.538 36.941 38.460 0.031 0.000 0.981 161 Y HN 0.678 nan 8.280 nan 0.000 0.507 162 E N 0.511 120.721 120.200 0.018 0.000 2.033 162 E HA -0.285 4.066 4.350 0.002 0.000 0.199 162 E C 2.291 178.904 176.600 0.021 0.000 1.011 162 E CA 3.092 59.501 56.400 0.016 0.000 0.815 162 E CB -1.422 28.283 29.700 0.008 0.000 0.755 162 E HN 0.968 nan 8.360 nan 0.000 0.451 163 R N -0.094 120.420 120.500 0.022 0.000 2.200 163 R HA 0.359 4.700 4.340 0.002 0.000 0.234 163 R C 1.879 178.200 176.300 0.035 0.000 1.127 163 R CA 1.833 57.949 56.100 0.027 0.000 0.989 163 R CB -1.749 28.567 30.300 0.027 0.000 0.869 163 R HN 1.190 nan 8.270 nan 0.000 0.459 177 L N 1.155 122.440 121.223 0.103 0.000 2.109 177 L HA 0.092 4.433 4.340 0.002 0.000 0.207 177 L C 2.035 178.969 176.870 0.106 0.000 1.086 177 L CA 1.974 56.869 54.840 0.091 0.000 0.760 177 L CB -0.363 41.730 42.059 0.056 0.000 0.910 177 L HN 0.529 nan 8.230 nan 0.000 0.437 178 K N -1.545 118.923 120.400 0.113 0.000 2.063 178 K HA -0.280 4.041 4.320 0.002 0.000 0.208 178 K C 2.155 178.854 176.600 0.165 0.000 1.048 178 K CA 1.910 58.267 56.287 0.116 0.000 0.928 178 K CB -0.510 32.052 32.500 0.103 0.000 0.713 178 K HN 0.427 nan 8.250 nan 0.000 0.442 179 Y N 1.036 121.370 120.300 0.057 0.000 2.114 179 Y HA -0.195 4.355 4.550 0.001 0.000 0.284 179 Y C 1.580 177.525 175.900 0.075 0.000 1.143 179 Y CA 1.732 59.873 58.100 0.069 0.000 1.135 179 Y CB -0.339 38.170 38.460 0.081 0.000 0.980 179 Y HN -0.002 nan 8.280 nan 0.000 0.499 180 L N -0.180 121.099 121.223 0.094 0.000 2.127 180 L HA -0.300 4.041 4.340 0.002 0.000 0.211 180 L C 2.480 179.363 176.870 0.021 0.000 1.089 180 L CA 1.724 56.571 54.840 0.011 0.000 0.757 180 L CB -0.625 41.474 42.059 0.066 0.000 0.899 180 L HN 0.303 nan 8.230 nan 0.000 0.434 181 Q N -0.262 119.567 119.800 0.048 0.000 2.049 181 Q HA -0.202 4.139 4.340 0.002 0.000 0.198 181 Q C 2.175 178.228 176.000 0.088 0.000 0.971 181 Q CA 1.464 57.314 55.803 0.078 0.000 0.833 181 Q CB -0.046 28.731 28.738 0.065 0.000 0.896 181 Q HN 0.479 nan 8.270 nan 0.000 0.434 182 E N 0.617 120.838 120.200 0.034 0.000 2.049 182 E HA -0.234 4.117 4.350 0.002 0.000 0.198 182 E C 1.995 178.565 176.600 -0.050 0.000 1.007 182 E CA 1.234 57.634 56.400 -0.001 0.000 0.809 182 E CB -0.184 29.513 29.700 -0.004 0.000 0.749 182 E HN 0.270 nan 8.360 nan 0.000 0.450 183 L N -0.004 121.128 121.223 -0.152 0.000 2.083 183 L HA -0.234 4.106 4.340 0.002 0.000 0.209 183 L C 2.592 179.509 176.870 0.077 0.000 1.083 183 L CA 1.440 56.182 54.840 -0.162 0.000 0.752 183 L CB -0.384 41.468 42.059 -0.344 0.000 0.899 183 L HN 0.263 nan 8.230 nan 0.000 0.433 184 H N -0.054 119.017 119.070 0.002 0.000 2.321 184 H HA -0.176 4.381 4.556 0.001 0.000 0.300 184 H C 2.176 177.564 175.328 0.101 0.000 1.087 184 H CA 1.757 57.840 56.048 0.058 0.000 1.319 184 H CB 0.200 29.980 29.762 0.030 0.000 1.379 184 H HN 0.142 nan 8.280 nan 0.000 0.501 185 E N 0.434 120.644 120.200 0.018 0.000 2.110 185 E HA -0.130 4.221 4.350 0.002 0.000 0.193 185 E C 2.580 179.161 176.600 -0.032 0.000 0.988 185 E CA 0.953 57.340 56.400 -0.021 0.000 0.804 185 E CB -0.312 29.421 29.700 0.055 0.000 0.745 185 E HN 0.533 nan 8.360 nan 0.000 0.458 186 L N -0.182 121.031 121.223 -0.017 0.000 2.056 186 L HA -0.188 4.153 4.340 0.002 0.000 0.207 186 L C 2.404 179.265 176.870 -0.015 0.000 1.078 186 L CA 1.229 56.048 54.840 -0.033 0.000 0.749 186 L CB -0.445 41.559 42.059 -0.091 0.000 0.901 186 L HN 0.160 nan 8.230 nan 0.000 0.433 187 H N -0.520 118.509 119.070 -0.068 0.000 2.353 187 H HA -0.139 4.418 4.556 0.001 0.000 0.300 187 H C 2.307 177.467 175.328 -0.280 0.000 1.090 187 H CA 1.363 57.352 56.048 -0.098 0.000 1.327 187 H CB 0.106 29.777 29.762 -0.152 0.000 1.383 187 H HN 0.204 nan 8.280 nan 0.000 0.508 188 E N 0.639 120.740 120.200 -0.164 0.000 2.038 188 E HA -0.178 4.173 4.350 0.002 0.000 0.195 188 E C 1.804 178.215 176.600 -0.314 0.000 1.000 188 E CA 1.284 57.516 56.400 -0.280 0.000 0.803 188 E CB -0.253 29.270 29.700 -0.296 0.000 0.750 188 E HN 0.566 nan 8.360 nan 0.000 0.448 189 D N -0.157 120.187 120.400 -0.093 0.000 2.116 189 D HA -0.177 4.463 4.640 0.002 0.000 0.193 189 D C 1.706 177.995 176.300 -0.018 0.000 0.998 189 D CA 0.967 54.975 54.000 0.013 0.000 0.836 189 D CB -0.486 40.343 40.800 0.047 0.000 0.951 189 D HN 0.295 nan 8.370 nan 0.000 0.449 190 W N 1.225 122.378 121.300 -0.245 0.000 2.409 190 W HA 0.019 4.680 4.660 0.001 0.000 0.299 190 W C 1.743 178.095 176.519 -0.279 0.000 1.203 190 W CA 0.887 58.056 57.345 -0.294 0.000 1.298 190 W CB -0.436 28.846 29.460 -0.296 0.000 1.127 190 W HN -0.080 nan 8.180 nan 0.000 0.528 191 L N -0.283 120.614 121.223 -0.544 0.000 2.470 191 L HA 0.004 4.345 4.340 0.002 0.000 0.219 191 L C 2.030 178.658 176.870 -0.404 0.000 1.071 191 L CA 0.044 54.446 54.840 -0.730 0.000 0.850 191 L CB -0.288 41.158 42.059 -1.021 0.000 1.040 191 L HN -0.100 nan 8.230 nan 0.000 0.475 192 I N -1.673 118.683 120.570 -0.356 0.000 2.899 192 I HA 0.092 4.263 4.170 0.002 0.000 0.257 192 I C 1.414 177.407 176.117 -0.207 0.000 1.115 192 I CA 0.561 61.685 61.300 -0.293 0.000 1.451 192 I CB -0.816 36.950 38.000 -0.390 0.000 1.251 192 I HN 0.100 nan 8.210 nan 0.000 0.456 201 K N 3.657 124.015 120.400 -0.070 0.000 2.412 201 K HA 0.457 4.778 4.320 0.002 0.000 0.281 201 K C -0.059 176.501 176.600 -0.067 0.000 1.027 201 K CA 0.008 56.265 56.287 -0.050 0.000 0.989 201 K CB 1.076 33.576 32.500 0.000 0.000 0.935 201 K HN 0.609 nan 8.250 nan 0.000 0.475 202 V N 3.986 123.852 119.914 -0.081 0.000 2.630 202 V HA 0.414 4.535 4.120 0.002 0.000 0.305 202 V C -0.324 175.749 176.094 -0.034 0.000 1.046 202 V CA -1.050 61.194 62.300 -0.094 0.000 0.934 202 V CB 1.706 33.431 31.823 -0.163 0.000 1.003 202 V HN 0.526 nan 8.190 nan 0.000 0.451 203 L N 4.639 125.858 121.223 -0.007 0.000 2.427 203 L HA 0.540 4.881 4.340 0.002 0.000 0.264 203 L C -0.537 176.339 176.870 0.011 0.000 0.989 203 L CA -0.014 54.834 54.840 0.014 0.000 0.865 203 L CB 1.616 43.697 42.059 0.038 0.000 1.209 203 L HN 0.489 nan 8.230 nan 0.000 0.430 204 V N 5.661 125.571 119.914 -0.006 0.000 2.488 204 V HA 0.335 4.456 4.120 0.002 0.000 0.277 204 V C 0.229 176.264 176.094 -0.099 0.000 1.046 204 V CA -0.244 62.020 62.300 -0.059 0.000 0.986 204 V CB 0.991 32.775 31.823 -0.065 0.000 0.989 204 V HN 0.515 nan 8.190 nan 0.000 0.475 205 L N 3.346 124.469 121.223 -0.167 0.000 2.365 205 L HA 0.517 4.858 4.340 0.002 0.000 0.273 205 L C -0.401 176.362 176.870 -0.179 0.000 1.000 205 L CA -0.762 53.993 54.840 -0.142 0.000 0.819 205 L CB 2.072 44.046 42.059 -0.141 0.000 1.284 205 L HN 0.534 nan 8.230 nan 0.000 0.418 206 D N 2.399 122.729 120.400 -0.117 0.000 2.344 206 D HA 0.281 4.922 4.640 0.002 0.000 0.253 206 D C 0.326 176.575 176.300 -0.084 0.000 1.255 206 D CA -0.028 53.908 54.000 -0.108 0.000 0.894 206 D CB 1.537 42.296 40.800 -0.068 0.000 1.067 206 D HN 0.590 nan 8.370 nan 0.000 0.492 207 A N 4.165 126.923 122.820 -0.103 0.000 2.833 207 A HA 0.215 4.536 4.320 0.002 0.000 0.293 207 A C 0.154 177.713 177.584 -0.042 0.000 1.338 207 A CA -0.513 51.486 52.037 -0.063 0.000 0.959 207 A CB -0.008 18.947 19.000 -0.075 0.000 1.094 207 A HN 0.445 nan 8.150 nan 0.000 0.569 208 D N 0.000 120.375 120.400 -0.041 0.000 6.856 208 D HA 0.000 4.641 4.640 0.002 0.000 0.175 208 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 208 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683