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 1qn4_1_A DATA FIRST_RESID 16 DATA SEQUENCE KHPSGIVPTL QNIVSTVNLD CKLDLKAIAL QARNAEYNPK RFAAVIMRIR DATA SEQUENCE EPKTTALIFA SGKMVCTGAK SEDFSKMAAR KYARIVQKLG FPAKFKDFKI DATA SEQUENCE QNIVGSCDVK FPIRLEGLAY SHAAFSSYEP ELFPGLIYRM KVPKIVLLIF DATA SEQUENCE VSGKIVITGA KMRDETYKAF ENIYPVLSEF RKI 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.202 176.600 -0.663 0.000 0.988 16 K CA 0.000 56.032 56.287 -0.425 0.000 0.838 16 K CB 0.000 32.249 32.500 -0.418 0.000 1.064 17 H N 0.774 119.809 119.070 -0.058 0.000 2.379 17 H HA 0.228 4.784 4.556 -0.000 0.000 0.229 17 H C -2.462 172.833 175.328 -0.054 0.000 1.423 17 H CA -1.546 54.465 56.048 -0.062 0.000 1.375 17 H CB 1.391 31.078 29.762 -0.125 0.000 1.592 17 H HN -0.001 nan 8.280 nan 0.000 0.507 18 P HA -0.183 nan 4.420 nan 0.000 0.217 18 P C 1.897 179.177 177.300 -0.032 0.000 1.148 18 P CA 1.550 64.646 63.100 -0.007 0.000 0.828 18 P CB 0.347 32.041 31.700 -0.010 0.000 0.783 19 S N -1.704 113.939 115.700 -0.095 0.000 2.423 19 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 19 S C 1.852 176.338 174.600 -0.190 0.000 1.014 19 S CA 1.014 59.021 58.200 -0.321 0.000 0.965 19 S CB -1.493 61.305 63.200 -0.669 0.000 0.785 19 S HN 0.305 nan 8.310 nan 0.000 0.495 20 G N 0.741 109.507 108.800 -0.057 0.000 2.159 20 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.256 20 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.256 20 G C -0.046 174.816 174.900 -0.063 0.000 0.977 20 G CA 0.299 45.376 45.100 -0.038 0.000 0.652 20 G HN 0.619 nan 8.290 nan 0.000 0.531 21 I N 0.652 121.190 120.570 -0.053 0.000 2.433 21 I HA 0.527 4.696 4.170 -0.000 0.000 0.292 21 I C -0.022 175.960 176.117 -0.224 0.000 1.001 21 I CA -1.279 59.954 61.300 -0.112 0.000 1.119 21 I CB 2.217 40.181 38.000 -0.059 0.000 1.289 21 I HN -0.135 nan 8.210 nan 0.000 0.438 22 V N 7.192 126.897 119.914 -0.349 0.000 2.357 22 V HA 0.319 4.439 4.120 -0.000 0.000 0.284 22 V C -2.183 173.706 176.094 -0.343 0.000 1.018 22 V CA -1.767 60.230 62.300 -0.505 0.000 0.841 22 V CB 1.167 32.607 31.823 -0.637 0.000 0.991 22 V HN 0.584 nan 8.190 nan 0.000 0.437 23 P HA 0.129 nan 4.420 nan 0.000 0.265 23 P C -0.055 177.236 177.300 -0.014 0.000 1.193 23 P CA 0.263 63.262 63.100 -0.169 0.000 0.765 23 P CB 0.282 31.967 31.700 -0.026 0.000 0.823 24 T N 4.285 118.811 114.554 -0.046 0.000 2.780 24 T HA 0.275 4.625 4.350 -0.000 0.000 0.294 24 T C 0.380 175.095 174.700 0.026 0.000 0.949 24 T CA -0.434 61.664 62.100 -0.003 0.000 1.074 24 T CB 0.052 68.905 68.868 -0.024 0.000 0.910 24 T HN 0.174 nan 8.240 nan 0.000 0.501 25 L N 3.909 125.164 121.223 0.054 0.000 2.410 25 L HA 0.178 4.518 4.340 -0.000 0.000 0.273 25 L C 1.405 178.305 176.870 0.050 0.000 1.144 25 L CA -0.242 54.628 54.840 0.050 0.000 0.863 25 L CB 0.553 42.649 42.059 0.062 0.000 1.140 25 L HN 0.644 nan 8.230 nan 0.000 0.463 26 Q N 1.813 121.638 119.800 0.041 0.000 2.353 26 Q HA 0.186 4.526 4.340 -0.000 0.000 0.240 26 Q C -0.198 175.828 176.000 0.043 0.000 0.868 26 Q CA 0.221 56.047 55.803 0.037 0.000 0.944 26 Q CB 0.844 29.597 28.738 0.025 0.000 1.104 26 Q HN 0.683 nan 8.270 nan 0.000 0.531 27 N N -0.052 118.677 118.700 0.048 0.000 2.446 27 N HA 0.308 5.048 4.740 -0.000 0.000 0.272 27 N C -1.937 173.607 175.510 0.056 0.000 1.127 27 N CA -0.297 52.784 53.050 0.051 0.000 0.896 27 N CB 1.389 39.898 38.487 0.037 0.000 1.658 27 N HN -0.205 nan 8.380 nan 0.000 0.483 28 I N 2.439 123.053 120.570 0.073 0.000 2.533 28 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 28 I C -0.654 175.507 176.117 0.074 0.000 1.056 28 I CA -0.835 60.512 61.300 0.078 0.000 1.057 28 I CB 1.616 39.688 38.000 0.121 0.000 1.240 28 I HN 0.281 nan 8.210 nan 0.000 0.423 29 V N 5.182 125.123 119.914 0.045 0.000 2.448 29 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 29 V C 0.103 176.197 176.094 -0.001 0.000 1.025 29 V CA -0.338 61.979 62.300 0.029 0.000 0.859 29 V CB 1.891 33.719 31.823 0.008 0.000 0.988 29 V HN 0.961 nan 8.190 nan 0.000 0.431 30 S N 2.616 118.316 115.700 0.000 0.000 2.661 30 S HA 0.937 5.407 4.470 -0.000 0.000 0.285 30 S C -0.494 174.033 174.600 -0.121 0.000 1.138 30 S CA -0.544 57.583 58.200 -0.122 0.000 0.855 30 S CB 2.434 65.578 63.200 -0.094 0.000 1.136 30 S HN 0.922 nan 8.310 nan 0.000 0.484 31 T N -2.101 112.290 114.554 -0.272 0.000 2.896 31 T HA 0.838 5.188 4.350 -0.000 0.000 0.297 31 T C -0.973 173.571 174.700 -0.260 0.000 1.108 31 T CA -0.806 61.184 62.100 -0.183 0.000 1.004 31 T CB 1.355 70.126 68.868 -0.161 0.000 1.159 31 T HN 1.503 nan 8.240 nan 0.000 0.499 32 V N 0.962 120.784 119.914 -0.152 0.000 3.147 32 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 32 V C -1.800 174.210 176.094 -0.140 0.000 1.302 32 V CA -0.922 61.253 62.300 -0.208 0.000 1.015 32 V CB 2.414 34.018 31.823 -0.366 0.000 1.086 32 V HN 1.107 nan 8.190 nan 0.000 0.437 33 N N 4.268 122.887 118.700 -0.136 0.000 2.469 33 N HA 0.412 5.152 4.740 -0.000 0.000 0.253 33 N C 0.630 176.119 175.510 -0.034 0.000 0.970 33 N CA -0.352 52.657 53.050 -0.068 0.000 0.940 33 N CB 1.370 39.823 38.487 -0.056 0.000 1.128 33 N HN 0.728 nan 8.380 nan 0.000 0.503 34 L N 1.688 122.913 121.223 0.004 0.000 2.362 34 L HA -0.029 4.310 4.340 -0.000 0.000 0.219 34 L C 0.305 177.206 176.870 0.053 0.000 1.134 34 L CA 0.494 55.365 54.840 0.052 0.000 0.807 34 L CB -0.339 41.753 42.059 0.054 0.000 0.927 34 L HN 0.619 nan 8.230 nan 0.000 0.447 35 D N -0.282 120.134 120.400 0.026 0.000 2.800 35 D HA -0.186 4.454 4.640 -0.000 0.000 0.232 35 D C -0.580 175.742 176.300 0.037 0.000 1.137 35 D CA 0.810 54.827 54.000 0.028 0.000 0.718 35 D CB -1.026 39.798 40.800 0.040 0.000 1.084 35 D HN 0.499 nan 8.370 nan 0.000 0.432 36 C N -1.677 117.641 119.300 0.029 0.000 3.283 36 C HA 0.604 5.064 4.460 -0.000 0.000 0.359 36 C C -0.331 174.662 174.990 0.005 0.000 1.160 36 C CA -1.577 57.464 59.018 0.038 0.000 1.232 36 C CB 1.640 29.429 27.740 0.082 0.000 1.571 36 C HN 0.090 nan 8.230 nan 0.000 0.522 37 K N 1.836 122.244 120.400 0.013 0.000 2.401 37 K HA 0.523 4.843 4.320 -0.000 0.000 0.278 37 K C -0.466 176.078 176.600 -0.092 0.000 1.018 37 K CA 0.221 56.496 56.287 -0.019 0.000 0.981 37 K CB 0.532 33.039 32.500 0.013 0.000 0.933 37 K HN 0.749 nan 8.250 nan 0.000 0.477 38 L N 1.746 122.844 121.223 -0.208 0.000 2.334 38 L HA 0.244 4.584 4.340 -0.000 0.000 0.276 38 L C 0.212 176.882 176.870 -0.333 0.000 1.014 38 L CA -0.965 53.566 54.840 -0.515 0.000 0.815 38 L CB 1.617 43.335 42.059 -0.569 0.000 1.268 38 L HN 0.460 nan 8.230 nan 0.000 0.428 39 D N 2.539 122.748 120.400 -0.319 0.000 2.428 39 D HA 0.218 4.858 4.640 -0.000 0.000 0.221 39 D C 0.932 177.144 176.300 -0.147 0.000 1.123 39 D CA -0.166 53.806 54.000 -0.047 0.000 0.869 39 D CB 1.069 41.991 40.800 0.205 0.000 1.032 39 D HN 0.417 nan 8.370 nan 0.000 0.506 40 L N 2.769 123.838 121.223 -0.257 0.000 2.042 40 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 40 L C 2.282 178.883 176.870 -0.448 0.000 1.076 40 L CA 0.812 55.346 54.840 -0.511 0.000 0.749 40 L CB -0.319 41.207 42.059 -0.888 0.000 0.893 40 L HN 0.276 nan 8.230 nan 0.000 0.432 41 K N 0.459 120.768 120.400 -0.152 0.000 2.148 41 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 41 K C 2.094 178.724 176.600 0.050 0.000 1.050 41 K CA 1.368 57.692 56.287 0.061 0.000 0.942 41 K CB -0.342 32.265 32.500 0.179 0.000 0.724 41 K HN 0.251 nan 8.250 nan 0.000 0.446 42 A N 0.846 123.700 122.820 0.058 0.000 1.933 42 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 42 A C 2.289 179.936 177.584 0.104 0.000 1.175 42 A CA 1.243 53.341 52.037 0.102 0.000 0.628 42 A CB -0.452 18.653 19.000 0.176 0.000 0.814 42 A HN 0.252 nan 8.150 nan 0.000 0.444 43 I N -0.400 120.213 120.570 0.071 0.000 2.163 43 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 43 I C 2.993 179.123 176.117 0.020 0.000 1.081 43 I CA 1.031 62.363 61.300 0.053 0.000 1.353 43 I CB -0.410 37.555 38.000 -0.058 0.000 1.054 43 I HN 0.348 nan 8.210 nan 0.000 0.407 44 A N 0.916 123.725 122.820 -0.018 0.000 1.940 44 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 44 A C 2.280 179.903 177.584 0.065 0.000 1.176 44 A CA 1.514 53.575 52.037 0.040 0.000 0.631 44 A CB -0.803 18.268 19.000 0.119 0.000 0.814 44 A HN 0.407 nan 8.150 nan 0.000 0.446 45 L N -1.401 119.862 121.223 0.065 0.000 2.109 45 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 45 L C 2.865 179.765 176.870 0.049 0.000 1.086 45 L CA 0.930 55.806 54.840 0.059 0.000 0.760 45 L CB -0.384 41.710 42.059 0.059 0.000 0.910 45 L HN 0.356 nan 8.230 nan 0.000 0.437 46 Q N 0.266 120.098 119.800 0.053 0.000 2.123 46 Q HA 0.132 4.472 4.340 -0.000 0.000 0.196 46 Q C 1.042 177.071 176.000 0.048 0.000 0.958 46 Q CA 0.740 56.572 55.803 0.049 0.000 0.841 46 Q CB -0.039 28.733 28.738 0.058 0.000 0.915 46 Q HN 0.408 nan 8.270 nan 0.000 0.455 47 A N 0.723 123.576 122.820 0.054 0.000 2.425 47 A HA 0.385 4.705 4.320 -0.000 0.000 0.242 47 A C 1.307 178.919 177.584 0.046 0.000 1.077 47 A CA 0.677 52.746 52.037 0.054 0.000 0.781 47 A CB 0.262 19.297 19.000 0.059 0.000 1.020 47 A HN 0.383 nan 8.150 nan 0.000 0.494 48 R N 1.450 121.976 120.500 0.043 0.000 2.062 48 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 48 R C 0.659 176.983 176.300 0.039 0.000 1.214 48 R CA 1.459 57.580 56.100 0.036 0.000 0.951 48 R CB -1.311 29.006 30.300 0.029 0.000 0.804 48 R HN 0.853 nan 8.270 nan 0.000 0.473 49 N N 1.592 120.318 118.700 0.044 0.000 3.245 49 N HA 0.422 5.162 4.740 -0.000 0.000 0.296 49 N C -1.156 174.387 175.510 0.055 0.000 1.254 49 N CA 0.542 53.619 53.050 0.045 0.000 1.190 49 N CB 0.635 39.148 38.487 0.045 0.000 1.460 49 N HN 0.726 nan 8.380 nan 0.000 0.538 50 A N 1.084 123.935 122.820 0.050 0.000 2.359 50 A HA 0.491 4.811 4.320 -0.000 0.000 0.303 50 A C -0.140 177.478 177.584 0.057 0.000 1.066 50 A CA -0.846 51.221 52.037 0.049 0.000 0.730 50 A CB 1.434 20.460 19.000 0.043 0.000 1.211 50 A HN 0.435 nan 8.150 nan 0.000 0.439 51 E N 0.991 121.227 120.200 0.061 0.000 2.221 51 E HA 0.683 5.032 4.350 -0.000 0.000 0.268 51 E C -1.730 174.970 176.600 0.166 0.000 0.933 51 E CA -0.773 55.678 56.400 0.086 0.000 0.809 51 E CB 2.165 31.896 29.700 0.052 0.000 1.190 51 E HN 0.588 nan 8.360 nan 0.000 0.406 52 Y N 2.323 122.618 120.300 -0.008 0.000 2.278 52 Y HA 0.305 4.855 4.550 -0.000 0.000 0.328 52 Y C -2.023 173.877 175.900 -0.000 0.000 1.166 52 Y CA -1.197 56.896 58.100 -0.011 0.000 1.211 52 Y CB 1.268 39.716 38.460 -0.020 0.000 1.167 52 Y HN 0.689 nan 8.280 nan 0.000 0.434 53 N N 8.516 127.057 118.700 -0.264 0.000 2.623 53 N HA 0.422 5.162 4.740 -0.000 0.000 0.256 53 N C -2.466 172.843 175.510 -0.335 0.000 1.045 53 N CA -2.488 50.366 53.050 -0.327 0.000 0.863 53 N CB 2.142 40.555 38.487 -0.122 0.000 1.182 53 N HN 0.302 nan 8.380 nan 0.000 0.523 54 P HA -0.144 nan 4.420 nan 0.000 0.216 54 P C 0.515 177.740 177.300 -0.125 0.000 1.150 54 P CA 1.577 64.495 63.100 -0.303 0.000 0.843 54 P CB 0.369 31.883 31.700 -0.310 0.000 0.787 55 K N -1.117 119.215 120.400 -0.114 0.000 2.439 55 K HA -0.064 4.256 4.320 -0.000 0.000 0.197 55 K C 2.204 178.798 176.600 -0.010 0.000 1.041 55 K CA 0.667 56.922 56.287 -0.052 0.000 0.970 55 K CB -0.065 32.404 32.500 -0.052 0.000 0.773 55 K HN 0.089 nan 8.250 nan 0.000 0.479 56 R N -0.590 119.913 120.500 0.006 0.000 2.142 56 R HA 0.140 4.480 4.340 -0.000 0.000 0.204 56 R C -0.599 175.829 176.300 0.213 0.000 1.059 56 R CA 0.368 56.513 56.100 0.074 0.000 1.055 56 R CB 0.568 30.897 30.300 0.048 0.000 0.976 56 R HN 0.043 nan 8.270 nan 0.000 0.483 57 F N -1.247 118.693 119.950 -0.017 0.000 2.690 57 F HA 0.383 4.910 4.527 -0.000 0.000 0.311 57 F C -1.317 174.510 175.800 0.045 0.000 1.111 57 F CA -1.046 56.968 58.000 0.024 0.000 1.003 57 F CB 1.646 40.656 39.000 0.017 0.000 1.283 57 F HN -0.031 nan 8.300 nan 0.000 0.442 58 A N 3.846 126.446 122.820 -0.367 0.000 3.033 58 A HA 0.736 5.056 4.320 -0.000 0.000 0.250 58 A C -0.262 177.234 177.584 -0.147 0.000 1.633 58 A CA 0.690 52.653 52.037 -0.123 0.000 1.290 58 A CB -1.186 17.753 19.000 -0.102 0.000 1.048 58 A HN 1.325 nan 8.150 nan 0.000 0.648 59 A N -0.430 122.354 122.820 -0.061 0.000 2.574 59 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 59 A C -0.814 176.742 177.584 -0.047 0.000 1.062 59 A CA -0.413 51.421 52.037 -0.339 0.000 0.686 59 A CB 1.029 19.583 19.000 -0.744 0.000 1.285 59 A HN 0.444 nan 8.150 nan 0.000 0.403 60 V N 2.518 122.285 119.914 -0.245 0.000 2.461 60 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 60 V C -0.110 175.911 176.094 -0.121 0.000 1.047 60 V CA 0.130 62.338 62.300 -0.152 0.000 0.955 60 V CB 0.919 32.582 31.823 -0.266 0.000 0.988 60 V HN 0.613 nan 8.190 nan 0.000 0.471 61 I N 6.407 126.956 120.570 -0.035 0.000 2.321 61 I HA 0.478 4.648 4.170 -0.000 0.000 0.291 61 I C -0.047 176.052 176.117 -0.030 0.000 0.998 61 I CA 0.104 61.371 61.300 -0.055 0.000 1.227 61 I CB 1.151 39.135 38.000 -0.027 0.000 1.368 61 I HN 0.551 nan 8.210 nan 0.000 0.466 62 M N 6.640 126.209 119.600 -0.051 0.000 2.591 62 M HA 0.593 5.073 4.480 -0.000 0.000 0.306 62 M C -1.411 174.961 176.300 0.120 0.000 1.190 62 M CA -0.545 54.781 55.300 0.043 0.000 0.889 62 M CB 2.482 35.127 32.600 0.074 0.000 1.728 62 M HN 0.514 nan 8.290 nan 0.000 0.458 63 R N 3.681 124.297 120.500 0.193 0.000 2.686 63 R HA 0.736 5.076 4.340 -0.000 0.000 0.283 63 R C -1.160 175.257 176.300 0.194 0.000 0.978 63 R CA -0.797 55.439 56.100 0.226 0.000 0.897 63 R CB 2.379 32.743 30.300 0.107 0.000 1.192 63 R HN 0.786 nan 8.270 nan 0.000 0.457 64 I N -1.990 118.669 120.570 0.147 0.000 2.740 64 I HA 0.490 4.660 4.170 -0.000 0.000 0.303 64 I C 0.585 176.690 176.117 -0.020 0.000 1.044 64 I CA -1.131 60.153 61.300 -0.027 0.000 1.064 64 I CB 2.608 40.460 38.000 -0.246 0.000 1.249 64 I HN 0.486 nan 8.210 nan 0.000 0.433 65 R N 0.719 121.192 120.500 -0.044 0.000 2.127 65 R HA 0.193 4.533 4.340 -0.000 0.000 0.217 65 R C -0.324 175.932 176.300 -0.074 0.000 1.074 65 R CA 0.797 56.870 56.100 -0.046 0.000 0.991 65 R CB 0.251 30.527 30.300 -0.042 0.000 0.895 65 R HN 0.638 nan 8.270 nan 0.000 0.450 66 E N 0.297 120.440 120.200 -0.095 0.000 2.302 66 E HA 0.284 4.634 4.350 -0.000 0.000 0.263 66 E C -2.641 173.885 176.600 -0.124 0.000 0.897 66 E CA -2.238 54.088 56.400 -0.124 0.000 0.809 66 E CB 2.122 31.758 29.700 -0.106 0.000 1.270 66 E HN -0.054 nan 8.360 nan 0.000 0.410 67 P HA 0.098 nan 4.420 nan 0.000 0.276 67 P C -0.176 177.054 177.300 -0.116 0.000 1.230 67 P CA -0.384 62.583 63.100 -0.222 0.000 0.776 67 P CB 0.711 32.281 31.700 -0.217 0.000 0.888 68 K N 2.953 123.280 120.400 -0.121 0.000 2.402 68 K HA 0.146 4.466 4.320 -0.000 0.000 0.279 68 K C -0.241 176.366 176.600 0.013 0.000 1.082 68 K CA 0.615 56.874 56.287 -0.047 0.000 1.080 68 K CB -0.557 31.911 32.500 -0.055 0.000 0.899 68 K HN 0.640 nan 8.250 nan 0.000 0.469 69 T N -0.015 114.588 114.554 0.082 0.000 2.762 69 T HA 0.402 4.752 4.350 -0.000 0.000 0.301 69 T C -0.724 174.094 174.700 0.197 0.000 1.299 69 T CA -0.945 61.248 62.100 0.154 0.000 1.005 69 T CB 1.867 70.891 68.868 0.260 0.000 1.377 69 T HN 0.279 nan 8.240 nan 0.000 0.504 70 T N 0.871 115.505 114.554 0.133 0.000 2.881 70 T HA 0.789 5.139 4.350 -0.000 0.000 0.290 70 T C -0.676 173.947 174.700 -0.128 0.000 1.000 70 T CA -0.613 61.510 62.100 0.038 0.000 0.978 70 T CB 1.429 70.297 68.868 0.000 0.000 0.997 70 T HN 1.101 nan 8.240 nan 0.000 0.443 71 A N 3.117 125.708 122.820 -0.381 0.000 2.350 71 A HA 0.870 5.190 4.320 -0.000 0.000 0.324 71 A C -0.913 176.487 177.584 -0.307 0.000 1.118 71 A CA -0.738 50.965 52.037 -0.557 0.000 0.783 71 A CB 0.751 18.948 19.000 -1.338 0.000 1.236 71 A HN 0.824 nan 8.150 nan 0.000 0.457 72 L N 3.115 124.222 121.223 -0.192 0.000 2.294 72 L HA 0.455 4.795 4.340 -0.000 0.000 0.283 72 L C -0.940 175.770 176.870 -0.266 0.000 1.015 72 L CA -0.099 54.622 54.840 -0.199 0.000 0.831 72 L CB 1.086 43.141 42.059 -0.006 0.000 1.217 72 L HN 0.577 nan 8.230 nan 0.000 0.420 73 I N 3.225 123.564 120.570 -0.385 0.000 2.321 73 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 73 I C -0.483 175.361 176.117 -0.456 0.000 0.998 73 I CA -0.248 60.885 61.300 -0.279 0.000 1.227 73 I CB 1.007 38.881 38.000 -0.209 0.000 1.368 73 I HN 0.307 nan 8.210 nan 0.000 0.466 74 F N 3.266 123.160 119.950 -0.094 0.000 2.483 74 F HA 0.486 5.013 4.527 -0.000 0.000 0.329 74 F C 1.356 177.072 175.800 -0.140 0.000 1.064 74 F CA -0.579 57.357 58.000 -0.106 0.000 0.986 74 F CB 1.389 40.338 39.000 -0.086 0.000 1.218 74 F HN 0.487 nan 8.300 nan 0.000 0.484 75 A N 0.520 123.362 122.820 0.037 0.000 1.978 75 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 75 A C 2.213 179.783 177.584 -0.024 0.000 1.170 75 A CA 2.065 54.076 52.037 -0.043 0.000 0.636 75 A CB -1.265 17.720 19.000 -0.025 0.000 0.810 75 A HN 0.793 nan 8.150 nan 0.000 0.448 76 S N -1.787 113.927 115.700 0.023 0.000 2.419 76 S HA 0.209 4.679 4.470 -0.000 0.000 0.235 76 S C 1.656 176.249 174.600 -0.011 0.000 1.019 76 S CA 1.574 59.772 58.200 -0.003 0.000 0.982 76 S CB -0.534 62.652 63.200 -0.023 0.000 0.789 76 S HN 1.970 nan 8.310 nan 0.000 0.490 77 G N 0.470 109.269 108.800 -0.001 0.000 2.201 77 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.212 77 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.212 77 G C 0.023 174.933 174.900 0.016 0.000 0.994 77 G CA -0.040 45.051 45.100 -0.014 0.000 0.644 77 G HN 0.520 nan 8.290 nan 0.000 0.508 78 K N 0.233 120.652 120.400 0.033 0.000 2.202 78 K HA 0.615 4.935 4.320 -0.000 0.000 0.264 78 K C 0.047 176.742 176.600 0.160 0.000 1.010 78 K CA 0.034 56.334 56.287 0.022 0.000 0.940 78 K CB 1.422 33.869 32.500 -0.089 0.000 0.983 78 K HN 0.430 nan 8.250 nan 0.000 0.475 79 M N 1.362 121.031 119.600 0.114 0.000 2.378 79 M HA 0.234 4.714 4.480 -0.000 0.000 0.289 79 M C -1.816 174.554 176.300 0.116 0.000 1.136 79 M CA -0.778 54.617 55.300 0.159 0.000 0.917 79 M CB 2.003 34.645 32.600 0.070 0.000 1.669 79 M HN 0.220 nan 8.290 nan 0.000 0.461 80 V N 3.589 123.601 119.914 0.164 0.000 2.435 80 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 80 V C -0.775 175.336 176.094 0.028 0.000 1.030 80 V CA -0.662 61.699 62.300 0.100 0.000 0.881 80 V CB 1.427 33.352 31.823 0.170 0.000 0.983 80 V HN 0.965 nan 8.190 nan 0.000 0.445 81 C N 5.791 125.122 119.300 0.051 0.000 2.322 81 C HA 0.865 5.324 4.460 -0.000 0.000 0.324 81 C C 0.524 175.565 174.990 0.084 0.000 1.284 81 C CA 0.013 59.074 59.018 0.073 0.000 1.606 81 C CB 0.162 28.032 27.740 0.216 0.000 2.251 81 C HN 1.079 nan 8.230 nan 0.000 0.502 82 T N 1.699 116.292 114.554 0.064 0.000 2.916 82 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 82 T C 0.853 175.598 174.700 0.076 0.000 1.064 82 T CA 0.358 62.494 62.100 0.059 0.000 1.011 82 T CB 1.404 70.285 68.868 0.022 0.000 1.152 82 T HN 2.175 nan 8.240 nan 0.000 0.510 83 G N 0.233 109.072 108.800 0.065 0.000 2.225 83 G HA2 0.020 3.980 3.960 -0.000 0.000 0.254 83 G HA3 0.020 3.980 3.960 -0.000 0.000 0.254 83 G C 0.499 175.441 174.900 0.071 0.000 0.988 83 G CA 0.073 45.208 45.100 0.059 0.000 0.625 83 G HN 1.577 nan 8.290 nan 0.000 0.527 84 A N -0.116 122.770 122.820 0.110 0.000 2.406 84 A HA 0.630 4.950 4.320 -0.000 0.000 0.243 84 A C 1.353 179.025 177.584 0.146 0.000 1.082 84 A CA 0.908 53.027 52.037 0.137 0.000 0.786 84 A CB 0.364 19.497 19.000 0.221 0.000 1.029 84 A HN 0.143 nan 8.150 nan 0.000 0.495 85 K N 0.047 120.565 120.400 0.196 0.000 2.393 85 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 85 K C 0.426 177.173 176.600 0.244 0.000 1.026 85 K CA 1.049 57.459 56.287 0.204 0.000 1.064 85 K CB -0.124 32.489 32.500 0.189 0.000 0.833 85 K HN 0.851 nan 8.250 nan 0.000 0.521 86 S N -1.212 114.665 115.700 0.295 0.000 2.625 86 S HA 0.338 4.808 4.470 -0.000 0.000 0.271 86 S C 0.371 175.053 174.600 0.138 0.000 1.161 86 S CA -0.720 57.569 58.200 0.149 0.000 0.820 86 S CB 1.550 64.751 63.200 0.001 0.000 1.137 86 S HN -0.113 nan 8.310 nan 0.000 0.470 87 E N 0.999 121.247 120.200 0.081 0.000 2.072 87 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 87 E C 0.965 177.632 176.600 0.112 0.000 0.985 87 E CA 1.733 58.208 56.400 0.125 0.000 0.801 87 E CB -0.166 29.594 29.700 0.100 0.000 0.750 87 E HN 0.636 nan 8.360 nan 0.000 0.452 88 D N -0.182 120.207 120.400 -0.018 0.000 2.117 88 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 88 D C 1.643 177.929 176.300 -0.023 0.000 0.982 88 D CA 0.813 54.758 54.000 -0.091 0.000 0.828 88 D CB -0.245 40.415 40.800 -0.233 0.000 0.967 88 D HN 0.104 nan 8.370 nan 0.000 0.464 89 F N 1.157 121.133 119.950 0.043 0.000 2.126 89 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 89 F C 2.774 178.620 175.800 0.077 0.000 1.096 89 F CA 0.556 58.582 58.000 0.043 0.000 1.255 89 F CB -1.029 37.998 39.000 0.044 0.000 0.997 89 F HN -0.106 nan 8.300 nan 0.000 0.479 90 S N -0.510 115.377 115.700 0.311 0.000 2.368 90 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 90 S C 2.244 177.025 174.600 0.303 0.000 1.030 90 S CA 1.509 59.898 58.200 0.316 0.000 0.999 90 S CB -0.241 63.164 63.200 0.342 0.000 0.844 90 S HN 0.372 nan 8.310 nan 0.000 0.459 91 K N 0.067 120.549 120.400 0.137 0.000 2.057 91 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 91 K C 2.244 178.793 176.600 -0.085 0.000 1.050 91 K CA 1.334 57.469 56.287 -0.254 0.000 0.935 91 K CB -0.185 32.006 32.500 -0.516 0.000 0.715 91 K HN 0.391 nan 8.250 nan 0.000 0.439 92 M N 0.125 119.723 119.600 -0.003 0.000 2.086 92 M HA -0.145 4.334 4.480 -0.000 0.000 0.261 92 M C 2.360 178.673 176.300 0.022 0.000 1.067 92 M CA 1.684 56.981 55.300 -0.005 0.000 1.116 92 M CB -0.298 32.349 32.600 0.078 0.000 1.348 92 M HN 0.277 nan 8.290 nan 0.000 0.407 93 A N 0.523 123.405 122.820 0.103 0.000 1.883 93 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 93 A C 2.380 180.083 177.584 0.199 0.000 1.186 93 A CA 2.096 54.182 52.037 0.082 0.000 0.624 93 A CB -1.097 18.024 19.000 0.201 0.000 0.822 93 A HN 0.509 nan 8.150 nan 0.000 0.444 94 A N -0.347 122.703 122.820 0.384 0.000 1.940 94 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 94 A C 2.246 180.145 177.584 0.525 0.000 1.176 94 A CA 1.645 54.024 52.037 0.570 0.000 0.631 94 A CB -0.499 18.887 19.000 0.643 0.000 0.814 94 A HN 0.570 nan 8.150 nan 0.000 0.446 95 R N -0.395 120.198 120.500 0.155 0.000 2.092 95 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 95 R C 2.155 178.422 176.300 -0.055 0.000 1.119 95 R CA 1.501 57.468 56.100 -0.222 0.000 0.970 95 R CB -0.261 29.735 30.300 -0.506 0.000 0.864 95 R HN 0.524 nan 8.270 nan 0.000 0.440 96 K N -0.272 120.091 120.400 -0.061 0.000 2.057 96 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 96 K C 1.933 178.483 176.600 -0.083 0.000 1.049 96 K CA 1.456 57.666 56.287 -0.128 0.000 0.931 96 K CB -0.155 32.196 32.500 -0.248 0.000 0.714 96 K HN 0.170 nan 8.250 nan 0.000 0.440 97 Y N 0.763 121.114 120.300 0.084 0.000 2.224 97 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 97 Y C 2.463 178.425 175.900 0.105 0.000 1.146 97 Y CA 1.091 59.245 58.100 0.090 0.000 1.182 97 Y CB -0.630 37.894 38.460 0.106 0.000 0.983 97 Y HN 0.079 nan 8.280 nan 0.000 0.524 98 A N 0.053 123.056 122.820 0.305 0.000 1.933 98 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 98 A C 2.230 179.909 177.584 0.157 0.000 1.175 98 A CA 2.002 54.190 52.037 0.253 0.000 0.628 98 A CB -0.568 18.644 19.000 0.353 0.000 0.814 98 A HN 0.327 nan 8.150 nan 0.000 0.444 99 R N 0.183 120.739 120.500 0.094 0.000 2.075 99 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 99 R C 1.757 178.097 176.300 0.066 0.000 1.126 99 R CA 1.617 57.748 56.100 0.051 0.000 0.963 99 R CB -0.763 29.535 30.300 -0.003 0.000 0.858 99 R HN 0.555 nan 8.270 nan 0.000 0.435 100 I N -0.320 120.295 120.570 0.075 0.000 2.163 100 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 100 I C 2.017 178.209 176.117 0.125 0.000 1.085 100 I CA 1.253 62.604 61.300 0.085 0.000 1.347 100 I CB -0.272 37.786 38.000 0.097 0.000 1.044 100 I HN -0.016 nan 8.210 nan 0.000 0.408 101 V N 0.274 120.282 119.914 0.157 0.000 2.407 101 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 101 V C 2.408 178.652 176.094 0.251 0.000 1.055 101 V CA 1.801 64.220 62.300 0.200 0.000 1.049 101 V CB -0.692 31.218 31.823 0.144 0.000 0.662 101 V HN 0.475 nan 8.190 nan 0.000 0.455 102 Q N -0.274 119.629 119.800 0.172 0.000 2.050 102 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 102 Q C 2.343 178.397 176.000 0.090 0.000 0.980 102 Q CA 1.517 57.402 55.803 0.137 0.000 0.840 102 Q CB -0.179 28.616 28.738 0.095 0.000 0.898 102 Q HN 0.573 nan 8.270 nan 0.000 0.424 103 K N 0.099 120.542 120.400 0.072 0.000 2.280 103 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 103 K C 1.544 178.164 176.600 0.033 0.000 1.047 103 K CA 0.487 56.798 56.287 0.039 0.000 0.942 103 K CB 0.079 32.598 32.500 0.032 0.000 0.739 103 K HN 0.071 nan 8.250 nan 0.000 0.457 104 L N -0.520 120.750 121.223 0.077 0.000 2.478 104 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 104 L C 1.300 178.113 176.870 -0.095 0.000 1.140 104 L CA 1.390 56.268 54.840 0.064 0.000 0.842 104 L CB -0.043 42.140 42.059 0.207 0.000 0.953 104 L HN 0.446 nan 8.230 nan 0.000 0.452 105 G N -2.514 106.213 108.800 -0.122 0.000 2.205 105 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.180 105 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.180 105 G C 0.112 174.754 174.900 -0.430 0.000 1.004 105 G CA -0.483 44.434 45.100 -0.304 0.000 0.670 105 G HN 0.118 nan 8.290 nan 0.000 0.496 106 F N 1.727 121.688 119.950 0.018 0.000 2.420 106 F HA 0.527 5.054 4.527 -0.000 0.000 0.342 106 F C -1.573 174.244 175.800 0.029 0.000 1.113 106 F CA -2.575 55.438 58.000 0.022 0.000 1.059 106 F CB 1.838 40.851 39.000 0.022 0.000 1.128 106 F HN -0.164 nan 8.300 nan 0.000 0.475 107 P HA 0.131 nan 4.420 nan 0.000 0.226 107 P C -0.496 176.886 177.300 0.136 0.000 1.783 107 P CA 0.162 63.338 63.100 0.126 0.000 0.980 107 P CB -0.189 31.565 31.700 0.090 0.000 1.967 108 A N 3.230 126.143 122.820 0.156 0.000 2.407 108 A HA 0.392 4.712 4.320 -0.000 0.000 0.248 108 A C 0.688 178.357 177.584 0.141 0.000 1.082 108 A CA 0.050 52.174 52.037 0.145 0.000 0.785 108 A CB 0.638 19.734 19.000 0.159 0.000 1.020 108 A HN 0.171 nan 8.150 nan 0.000 0.489 109 K N -0.287 120.202 120.400 0.149 0.000 2.209 109 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 109 K C -1.415 175.358 176.600 0.288 0.000 1.062 109 K CA -0.400 55.989 56.287 0.172 0.000 1.003 109 K CB 0.430 33.005 32.500 0.125 0.000 1.495 109 K HN 0.568 nan 8.250 nan 0.000 0.641 110 F N 1.304 121.293 119.950 0.064 0.000 2.872 110 F HA 0.276 4.803 4.527 -0.000 0.000 0.363 110 F C -0.566 175.289 175.800 0.093 0.000 1.357 110 F CA -0.546 57.504 58.000 0.083 0.000 1.174 110 F CB 0.763 39.800 39.000 0.062 0.000 1.860 110 F HN 0.194 nan 8.300 nan 0.000 0.615 111 K N 2.211 122.611 120.400 -0.001 0.000 2.138 111 K HA 0.343 4.663 4.320 -0.000 0.000 0.263 111 K C 0.059 176.622 176.600 -0.061 0.000 0.965 111 K CA -0.180 56.107 56.287 0.001 0.000 0.868 111 K CB 0.777 33.286 32.500 0.015 0.000 1.083 111 K HN 0.421 nan 8.250 nan 0.000 0.443 112 D N 2.248 122.641 120.400 -0.013 0.000 2.751 112 D HA -0.270 4.370 4.640 -0.000 0.000 0.233 112 D C -0.427 175.825 176.300 -0.080 0.000 1.149 112 D CA 0.819 54.798 54.000 -0.033 0.000 0.682 112 D CB -1.458 39.308 40.800 -0.056 0.000 1.068 112 D HN 0.420 nan 8.370 nan 0.000 0.429 113 F N 1.465 121.305 119.950 -0.182 0.000 2.608 113 F HA 0.151 4.678 4.527 -0.000 0.000 0.380 113 F C 0.672 176.428 175.800 -0.074 0.000 1.083 113 F CA 0.471 58.347 58.000 -0.206 0.000 1.266 113 F CB 0.478 39.369 39.000 -0.181 0.000 1.076 113 F HN -0.048 nan 8.300 nan 0.000 0.574 114 K N 7.184 126.912 120.400 -1.119 0.000 2.543 114 K HA 0.374 4.694 4.320 -0.000 0.000 0.255 114 K C -1.726 174.454 176.600 -0.699 0.000 0.934 114 K CA -0.882 54.999 56.287 -0.678 0.000 0.810 114 K CB 1.119 33.425 32.500 -0.324 0.000 1.315 114 K HN 0.492 nan 8.250 nan 0.000 0.433 115 I N 4.736 125.073 120.570 -0.389 0.000 2.452 115 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 115 I C 1.052 177.081 176.117 -0.146 0.000 1.079 115 I CA 0.278 61.458 61.300 -0.200 0.000 1.387 115 I CB 1.244 39.220 38.000 -0.040 0.000 1.404 115 I HN 0.764 nan 8.210 nan 0.000 0.522 116 Q N 3.897 123.624 119.800 -0.123 0.000 2.394 116 Q HA 0.143 4.483 4.340 -0.000 0.000 0.218 116 Q C 0.186 176.157 176.000 -0.048 0.000 0.907 116 Q CA 0.506 56.257 55.803 -0.088 0.000 0.919 116 Q CB 0.466 29.150 28.738 -0.091 0.000 1.051 116 Q HN 0.666 nan 8.270 nan 0.000 0.538 117 N N -0.323 118.358 118.700 -0.031 0.000 2.446 117 N HA 0.384 5.124 4.740 -0.000 0.000 0.272 117 N C -1.899 173.610 175.510 -0.002 0.000 1.127 117 N CA -0.285 52.757 53.050 -0.014 0.000 0.896 117 N CB 1.531 40.014 38.487 -0.008 0.000 1.658 117 N HN -0.114 nan 8.380 nan 0.000 0.483 118 I N 2.138 122.706 120.570 -0.003 0.000 2.466 118 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 118 I C -0.737 175.382 176.117 0.003 0.000 1.026 118 I CA -1.048 60.252 61.300 -0.001 0.000 1.078 118 I CB 2.052 40.037 38.000 -0.026 0.000 1.249 118 I HN 0.161 nan 8.210 nan 0.000 0.429 119 V N 4.975 124.899 119.914 0.016 0.000 2.417 119 V HA 0.767 4.886 4.120 -0.000 0.000 0.291 119 V C 0.443 176.551 176.094 0.024 0.000 1.024 119 V CA -0.365 61.949 62.300 0.024 0.000 0.861 119 V CB 1.454 33.296 31.823 0.031 0.000 0.985 119 V HN 0.908 nan 8.190 nan 0.000 0.436 120 G N 2.726 111.541 108.800 0.025 0.000 2.569 120 G HA2 0.827 4.787 3.960 -0.000 0.000 0.300 120 G HA3 0.827 4.787 3.960 -0.000 0.000 0.300 120 G C -0.762 174.150 174.900 0.021 0.000 1.269 120 G CA -0.331 44.781 45.100 0.020 0.000 0.959 120 G HN 0.986 nan 8.290 nan 0.000 0.478 121 S N -2.109 113.586 115.700 -0.007 0.000 2.550 121 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 121 S C -0.342 174.205 174.600 -0.089 0.000 1.145 121 S CA -0.238 57.952 58.200 -0.018 0.000 0.852 121 S CB 1.140 64.342 63.200 0.003 0.000 1.119 121 S HN 2.113 nan 8.310 nan 0.000 0.465 122 C N -0.259 118.974 119.300 -0.111 0.000 3.314 122 C HA 0.913 5.373 4.460 -0.000 0.000 0.344 122 C C -2.015 172.911 174.990 -0.107 0.000 1.461 122 C CA -0.628 58.280 59.018 -0.182 0.000 1.249 122 C CB 0.689 28.172 27.740 -0.427 0.000 1.632 122 C HN 1.024 nan 8.230 nan 0.000 0.452 123 D N -0.141 120.195 120.400 -0.106 0.000 2.686 123 D HA 0.469 5.109 4.640 -0.000 0.000 0.249 123 D C 0.600 176.875 176.300 -0.042 0.000 1.260 123 D CA -0.254 53.711 54.000 -0.059 0.000 0.910 123 D CB 2.055 42.824 40.800 -0.052 0.000 1.323 123 D HN 1.180 nan 8.370 nan 0.000 0.561 124 V N 1.315 121.182 119.914 -0.079 0.000 3.573 124 V HA 0.219 4.339 4.120 -0.000 0.000 0.270 124 V C 0.857 176.836 176.094 -0.191 0.000 1.221 124 V CA 0.376 62.608 62.300 -0.114 0.000 1.163 124 V CB -1.105 30.497 31.823 -0.369 0.000 0.847 124 V HN 0.777 nan 8.190 nan 0.000 0.468 125 K N 0.377 120.700 120.400 -0.128 0.000 3.160 125 K HA -0.199 4.121 4.320 -0.000 0.000 0.280 125 K C -0.350 176.338 176.600 0.146 0.000 1.154 125 K CA 1.257 57.554 56.287 0.017 0.000 0.822 125 K CB -1.910 30.646 32.500 0.093 0.000 1.239 125 K HN 0.919 nan 8.250 nan 0.000 0.489 126 F N -2.933 117.058 119.950 0.069 0.000 2.641 126 F HA 0.643 5.170 4.527 -0.000 0.000 0.308 126 F C -2.979 172.848 175.800 0.045 0.000 1.105 126 F CA -2.906 55.122 58.000 0.046 0.000 0.964 126 F CB 0.970 39.990 39.000 0.033 0.000 1.294 126 F HN -0.315 nan 8.300 nan 0.000 0.442 127 P HA 0.301 nan 4.420 nan 0.000 0.274 127 P C -0.855 176.587 177.300 0.235 0.000 1.231 127 P CA -0.087 63.117 63.100 0.173 0.000 0.790 127 P CB 1.609 33.386 31.700 0.128 0.000 0.951 128 I N 1.873 122.527 120.570 0.140 0.000 2.569 128 I HA 0.343 4.513 4.170 -0.000 0.000 0.296 128 I C 0.990 177.154 176.117 0.078 0.000 1.028 128 I CA -1.007 60.373 61.300 0.133 0.000 1.082 128 I CB 1.542 39.575 38.000 0.054 0.000 1.264 128 I HN 0.258 nan 8.210 nan 0.000 0.429 129 R N 5.238 125.804 120.500 0.111 0.000 2.593 129 R HA 0.345 4.685 4.340 -0.000 0.000 0.282 129 R C 1.029 177.306 176.300 -0.039 0.000 1.300 129 R CA -0.326 55.819 56.100 0.076 0.000 1.221 129 R CB 0.619 31.019 30.300 0.166 0.000 1.157 129 R HN 0.586 nan 8.270 nan 0.000 0.555 130 L N 1.259 122.381 121.223 -0.168 0.000 2.012 130 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 130 L C 2.414 179.046 176.870 -0.396 0.000 1.073 130 L CA 1.666 56.240 54.840 -0.442 0.000 0.748 130 L CB -0.301 41.216 42.059 -0.903 0.000 0.891 130 L HN 0.574 nan 8.230 nan 0.000 0.431 131 E N 0.332 120.445 120.200 -0.144 0.000 2.077 131 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 131 E C 2.168 178.773 176.600 0.008 0.000 0.989 131 E CA 1.358 57.805 56.400 0.077 0.000 0.800 131 E CB -0.193 29.610 29.700 0.172 0.000 0.746 131 E HN 0.406 nan 8.360 nan 0.000 0.452 132 G N 1.249 110.021 108.800 -0.047 0.000 2.418 132 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 132 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 132 G C 1.462 176.059 174.900 -0.506 0.000 1.158 132 G CA 0.804 45.856 45.100 -0.080 0.000 0.771 132 G HN 0.326 nan 8.290 nan 0.000 0.545 133 L N 1.697 122.446 121.223 -0.790 0.000 2.046 133 L HA 0.132 4.472 4.340 -0.000 0.000 0.208 133 L C 2.898 179.594 176.870 -0.290 0.000 1.077 133 L CA 2.308 56.559 54.840 -0.982 0.000 0.747 133 L CB -1.243 40.457 42.059 -0.599 0.000 0.896 133 L HN 0.255 nan 8.230 nan 0.000 0.432 134 A N -1.371 121.374 122.820 -0.125 0.000 1.898 134 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 134 A C 2.324 179.985 177.584 0.128 0.000 1.181 134 A CA 1.636 53.707 52.037 0.056 0.000 0.620 134 A CB -1.193 17.872 19.000 0.109 0.000 0.819 134 A HN 0.619 nan 8.150 nan 0.000 0.442 135 Y N 1.844 122.138 120.300 -0.010 0.000 2.224 135 Y HA -0.217 4.333 4.550 -0.000 0.000 0.289 135 Y C 2.688 178.598 175.900 0.017 0.000 1.146 135 Y CA 2.037 60.145 58.100 0.014 0.000 1.182 135 Y CB -0.141 38.330 38.460 0.018 0.000 0.983 135 Y HN 0.412 nan 8.280 nan 0.000 0.524 136 S N -1.825 113.978 115.700 0.171 0.000 2.562 136 S HA -0.027 4.443 4.470 -0.000 0.000 0.221 136 S C 0.415 174.949 174.600 -0.110 0.000 0.975 136 S CA 0.477 58.730 58.200 0.090 0.000 0.918 136 S CB -0.370 62.970 63.200 0.233 0.000 0.772 136 S HN 0.594 nan 8.310 nan 0.000 0.531 137 H N 0.093 119.199 119.070 0.061 0.000 2.716 137 H HA 0.498 5.054 4.556 -0.000 0.000 0.230 137 H C 1.238 176.616 175.328 0.083 0.000 1.401 137 H CA 0.122 56.280 56.048 0.183 0.000 1.168 137 H CB 0.564 30.513 29.762 0.311 0.000 1.935 137 H HN 0.409 nan 8.280 nan 0.000 0.538 138 A N 1.106 123.940 122.820 0.022 0.000 1.948 138 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 138 A C 2.433 179.941 177.584 -0.126 0.000 1.177 138 A CA 1.783 53.784 52.037 -0.060 0.000 0.636 138 A CB -0.303 18.614 19.000 -0.137 0.000 0.815 138 A HN 0.502 nan 8.150 nan 0.000 0.449 139 A N -2.104 120.572 122.820 -0.241 0.000 2.121 139 A HA 0.210 4.530 4.320 -0.000 0.000 0.218 139 A C 1.598 178.794 177.584 -0.647 0.000 1.154 139 A CA 1.265 53.013 52.037 -0.482 0.000 0.679 139 A CB -0.509 18.080 19.000 -0.684 0.000 0.795 139 A HN 0.524 nan 8.150 nan 0.000 0.458 140 F N -0.923 118.890 119.950 -0.229 0.000 2.711 140 F HA 0.209 4.736 4.527 -0.000 0.000 0.296 140 F C 0.909 176.440 175.800 -0.448 0.000 1.096 140 F CA 0.025 57.755 58.000 -0.450 0.000 1.280 140 F CB 0.024 38.449 39.000 -0.958 0.000 1.060 140 F HN -0.116 nan 8.300 nan 0.000 0.608 141 S N 0.003 115.650 115.700 -0.090 0.000 2.578 141 S HA 0.575 5.045 4.470 -0.000 0.000 0.283 141 S C -0.122 174.498 174.600 0.032 0.000 1.195 141 S CA -0.576 57.618 58.200 -0.009 0.000 1.050 141 S CB 1.559 64.808 63.200 0.081 0.000 1.012 141 S HN -0.015 nan 8.310 nan 0.000 0.511 142 S N 2.219 117.965 115.700 0.076 0.000 2.756 142 S HA 0.433 4.903 4.470 -0.000 0.000 0.303 142 S C -1.746 172.973 174.600 0.197 0.000 1.135 142 S CA -0.519 57.738 58.200 0.096 0.000 1.066 142 S CB 0.592 63.828 63.200 0.061 0.000 1.008 142 S HN 0.637 nan 8.310 nan 0.000 0.482 143 Y N 3.122 123.440 120.300 0.030 0.000 2.402 143 Y HA 0.443 4.993 4.550 -0.000 0.000 0.325 143 Y C -0.883 175.040 175.900 0.037 0.000 1.009 143 Y CA -1.165 56.955 58.100 0.033 0.000 1.278 143 Y CB 0.880 39.353 38.460 0.022 0.000 1.105 143 Y HN 0.497 nan 8.280 nan 0.000 0.476 144 E N 8.285 128.359 120.200 -0.209 0.000 2.873 144 E HA 0.216 4.566 4.350 -0.000 0.000 0.232 144 E C -2.273 174.168 176.600 -0.265 0.000 1.123 144 E CA -1.722 54.533 56.400 -0.241 0.000 0.809 144 E CB 1.322 30.983 29.700 -0.064 0.000 1.366 144 E HN 0.469 nan 8.360 nan 0.000 0.400 145 P HA -0.180 nan 4.420 nan 0.000 0.220 145 P C 0.777 178.006 177.300 -0.118 0.000 1.144 145 P CA 1.161 64.080 63.100 -0.301 0.000 0.800 145 P CB 0.561 32.040 31.700 -0.369 0.000 0.772 146 E N -1.107 119.030 120.200 -0.105 0.000 2.285 146 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 146 E C 1.880 178.481 176.600 0.002 0.000 0.997 146 E CA 0.332 56.706 56.400 -0.042 0.000 0.845 146 E CB -0.273 29.401 29.700 -0.042 0.000 0.782 146 E HN 0.169 nan 8.360 nan 0.000 0.491 147 L N -0.782 120.454 121.223 0.022 0.000 2.286 147 L HA 0.257 4.597 4.340 -0.000 0.000 0.203 147 L C -0.183 176.808 176.870 0.203 0.000 1.068 147 L CA 1.001 55.893 54.840 0.087 0.000 0.811 147 L CB 0.574 42.678 42.059 0.076 0.000 0.989 147 L HN -0.065 nan 8.230 nan 0.000 0.467 148 F N -0.927 119.036 119.950 0.021 0.000 2.604 148 F HA 0.453 4.980 4.527 -0.000 0.000 0.316 148 F C -2.254 173.610 175.800 0.106 0.000 1.136 148 F CA -2.099 55.945 58.000 0.073 0.000 0.989 148 F CB 1.220 40.267 39.000 0.078 0.000 1.258 148 F HN -0.212 nan 8.300 nan 0.000 0.451 149 P HA 0.107 nan 4.420 nan 0.000 0.222 149 P C 0.288 177.499 177.300 -0.149 0.000 1.147 149 P CA 0.876 63.834 63.100 -0.237 0.000 0.790 149 P CB 0.176 31.764 31.700 -0.187 0.000 0.780 150 G N -0.072 108.429 108.800 -0.498 0.000 2.400 150 G HA2 0.447 4.407 3.960 -0.000 0.000 0.301 150 G HA3 0.447 4.407 3.960 -0.000 0.000 0.301 150 G C -1.132 173.761 174.900 -0.013 0.000 1.154 150 G CA -0.598 44.182 45.100 -0.533 0.000 0.852 150 G HN 0.203 nan 8.290 nan 0.000 0.511 151 L N 2.491 123.605 121.223 -0.182 0.000 2.331 151 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 151 L C -0.374 176.508 176.870 0.021 0.000 1.106 151 L CA -0.935 53.898 54.840 -0.012 0.000 0.824 151 L CB 0.517 42.432 42.059 -0.240 0.000 1.142 151 L HN 0.220 nan 8.230 nan 0.000 0.443 152 I N 5.883 126.520 120.570 0.112 0.000 2.291 152 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 152 I C -0.603 175.586 176.117 0.120 0.000 1.050 152 I CA -0.174 61.186 61.300 0.099 0.000 1.245 152 I CB 0.101 38.146 38.000 0.075 0.000 1.405 152 I HN 0.549 nan 8.210 nan 0.000 0.478 153 Y N 6.848 127.161 120.300 0.021 0.000 2.385 153 Y HA 0.382 4.932 4.550 -0.000 0.000 0.341 153 Y C 0.380 176.325 175.900 0.074 0.000 0.965 153 Y CA -0.517 57.609 58.100 0.043 0.000 1.180 153 Y CB 0.705 39.151 38.460 -0.023 0.000 1.139 153 Y HN 0.428 nan 8.280 nan 0.000 0.502 154 R N 7.060 127.550 120.500 -0.017 0.000 2.391 154 R HA 0.237 4.577 4.340 -0.000 0.000 0.310 154 R C -0.326 176.073 176.300 0.164 0.000 1.174 154 R CA -0.410 55.739 56.100 0.081 0.000 1.118 154 R CB 0.568 30.891 30.300 0.040 0.000 1.134 154 R HN 0.713 nan 8.270 nan 0.000 0.524 155 M N 2.668 122.417 119.600 0.247 0.000 2.238 155 M HA 0.039 4.518 4.480 -0.000 0.000 0.347 155 M C 0.810 177.237 176.300 0.211 0.000 1.173 155 M CA 0.412 55.860 55.300 0.247 0.000 1.147 155 M CB 0.735 33.472 32.600 0.228 0.000 1.547 155 M HN 0.311 nan 8.290 nan 0.000 0.455 156 K N 2.883 123.433 120.400 0.250 0.000 2.202 156 K HA 0.190 4.510 4.320 -0.000 0.000 0.201 156 K C -0.405 176.272 176.600 0.127 0.000 1.051 156 K CA 0.715 57.121 56.287 0.199 0.000 0.977 156 K CB 0.476 33.130 32.500 0.258 0.000 0.792 156 K HN 0.546 nan 8.250 nan 0.000 0.469 157 V N 4.893 124.874 119.914 0.112 0.000 2.419 157 V HA 0.210 4.330 4.120 -0.000 0.000 0.287 157 V C -2.400 173.730 176.094 0.060 0.000 1.017 157 V CA -1.695 60.651 62.300 0.076 0.000 0.844 157 V CB 1.821 33.686 31.823 0.069 0.000 1.011 157 V HN 0.076 nan 8.190 nan 0.000 0.429 158 P HA 0.233 nan 4.420 nan 0.000 0.276 158 P C -0.619 176.722 177.300 0.069 0.000 1.261 158 P CA -0.715 62.419 63.100 0.055 0.000 0.800 158 P CB 1.308 33.035 31.700 0.045 0.000 1.066 159 K N 1.673 122.109 120.400 0.060 0.000 2.110 159 K HA 0.244 4.564 4.320 -0.000 0.000 0.260 159 K C -0.626 176.011 176.600 0.061 0.000 1.126 159 K CA -0.090 56.236 56.287 0.066 0.000 1.005 159 K CB -0.504 32.026 32.500 0.048 0.000 1.336 159 K HN 0.319 nan 8.250 nan 0.000 0.369 160 I N 3.195 123.814 120.570 0.082 0.000 2.769 160 I HA 0.274 4.444 4.170 -0.000 0.000 0.298 160 I C -0.403 175.779 176.117 0.109 0.000 1.128 160 I CA -1.045 60.303 61.300 0.080 0.000 1.031 160 I CB 2.014 40.062 38.000 0.079 0.000 1.235 160 I HN 0.051 nan 8.210 nan 0.000 0.423 161 V N 5.827 125.798 119.914 0.095 0.000 2.435 161 V HA 0.507 4.627 4.120 -0.000 0.000 0.290 161 V C -0.339 175.826 176.094 0.119 0.000 1.030 161 V CA -0.567 61.799 62.300 0.111 0.000 0.881 161 V CB 1.868 33.734 31.823 0.073 0.000 0.983 161 V HN 0.397 nan 8.190 nan 0.000 0.445 162 L N 5.827 127.142 121.223 0.152 0.000 2.346 162 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 162 L C -0.485 176.451 176.870 0.110 0.000 1.006 162 L CA -0.218 54.700 54.840 0.130 0.000 0.817 162 L CB 1.676 43.796 42.059 0.101 0.000 1.272 162 L HN 0.403 nan 8.230 nan 0.000 0.421 163 L N 4.561 125.845 121.223 0.101 0.000 2.280 163 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 163 L C -0.618 176.173 176.870 -0.132 0.000 1.023 163 L CA -0.313 54.531 54.840 0.007 0.000 0.819 163 L CB 1.013 43.191 42.059 0.199 0.000 1.212 163 L HN 0.495 nan 8.230 nan 0.000 0.420 164 I N 3.326 123.704 120.570 -0.320 0.000 2.339 164 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 164 I C -0.536 175.273 176.117 -0.514 0.000 0.994 164 I CA -0.228 60.914 61.300 -0.263 0.000 1.191 164 I CB 1.161 39.067 38.000 -0.157 0.000 1.343 164 I HN 0.331 nan 8.210 nan 0.000 0.458 165 F N 4.285 124.227 119.950 -0.013 0.000 2.523 165 F HA 0.335 4.862 4.527 -0.000 0.000 0.329 165 F C 1.209 176.981 175.800 -0.046 0.000 1.061 165 F CA -0.731 57.249 58.000 -0.034 0.000 0.967 165 F CB 1.238 40.222 39.000 -0.026 0.000 1.218 165 F HN 0.096 nan 8.300 nan 0.000 0.480 166 V N 0.518 120.512 119.914 0.135 0.000 2.469 166 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 166 V C 2.100 178.244 176.094 0.082 0.000 1.064 166 V CA 2.331 64.677 62.300 0.076 0.000 1.066 166 V CB -1.027 30.842 31.823 0.076 0.000 0.667 166 V HN 0.907 nan 8.190 nan 0.000 0.461 167 S N 0.067 115.826 115.700 0.098 0.000 2.469 167 S HA 0.066 4.536 4.470 -0.000 0.000 0.238 167 S C 1.767 176.380 174.600 0.021 0.000 0.998 167 S CA 1.162 59.394 58.200 0.054 0.000 0.957 167 S CB 0.025 63.242 63.200 0.029 0.000 0.764 167 S HN 1.262 nan 8.310 nan 0.000 0.514 168 G N -0.072 108.737 108.800 0.015 0.000 2.176 168 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 168 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 168 G C -0.009 174.869 174.900 -0.037 0.000 0.986 168 G CA 0.042 45.081 45.100 -0.102 0.000 0.643 168 G HN 0.568 nan 8.290 nan 0.000 0.522 169 K N 0.816 121.249 120.400 0.054 0.000 2.298 169 K HA 0.637 4.957 4.320 -0.000 0.000 0.280 169 K C 0.358 177.095 176.600 0.229 0.000 1.032 169 K CA -0.035 56.297 56.287 0.075 0.000 0.958 169 K CB 0.530 33.026 32.500 -0.006 0.000 0.978 169 K HN 0.196 nan 8.250 nan 0.000 0.472 170 I N 3.174 123.848 120.570 0.173 0.000 2.582 170 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 170 I C -0.758 175.473 176.117 0.190 0.000 1.066 170 I CA -0.966 60.466 61.300 0.220 0.000 1.053 170 I CB 1.690 39.799 38.000 0.183 0.000 1.241 170 I HN 0.177 nan 8.210 nan 0.000 0.421 171 V N 6.543 126.607 119.914 0.250 0.000 2.495 171 V HA 0.524 4.643 4.120 -0.000 0.000 0.298 171 V C -0.254 175.929 176.094 0.149 0.000 1.031 171 V CA -0.508 61.906 62.300 0.190 0.000 0.871 171 V CB 2.309 34.282 31.823 0.249 0.000 0.988 171 V HN 0.465 nan 8.190 nan 0.000 0.432 172 I N 3.973 124.608 120.570 0.108 0.000 2.410 172 I HA 0.619 4.789 4.170 -0.000 0.000 0.286 172 I C 0.036 176.195 176.117 0.070 0.000 1.009 172 I CA 0.166 61.526 61.300 0.099 0.000 1.111 172 I CB 2.029 40.093 38.000 0.107 0.000 1.262 172 I HN 0.656 nan 8.210 nan 0.000 0.443 173 T N 3.172 117.766 114.554 0.066 0.000 2.883 173 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 173 T C 0.483 175.205 174.700 0.036 0.000 1.117 173 T CA 0.174 62.301 62.100 0.044 0.000 1.006 173 T CB 1.584 70.477 68.868 0.043 0.000 1.191 173 T HN 0.992 nan 8.240 nan 0.000 0.508 174 G N 0.877 109.689 108.800 0.020 0.000 2.179 174 G HA2 0.097 4.057 3.960 -0.000 0.000 0.220 174 G HA3 0.097 4.057 3.960 -0.000 0.000 0.220 174 G C 0.317 175.220 174.900 0.006 0.000 0.990 174 G CA 0.116 45.224 45.100 0.014 0.000 0.646 174 G HN 1.268 nan 8.290 nan 0.000 0.517 175 A N 0.102 122.921 122.820 -0.001 0.000 2.354 175 A HA 0.729 5.048 4.320 -0.000 0.000 0.269 175 A C 1.061 178.631 177.584 -0.024 0.000 1.109 175 A CA 0.573 52.600 52.037 -0.015 0.000 0.800 175 A CB 0.486 19.465 19.000 -0.035 0.000 1.045 175 A HN 0.279 nan 8.150 nan 0.000 0.489 176 K N 0.773 121.158 120.400 -0.025 0.000 2.353 176 K HA 0.229 4.549 4.320 -0.000 0.000 0.195 176 K C -0.527 176.056 176.600 -0.028 0.000 1.031 176 K CA 0.339 56.609 56.287 -0.029 0.000 1.079 176 K CB 0.243 32.725 32.500 -0.030 0.000 0.857 176 K HN 0.642 nan 8.250 nan 0.000 0.535 177 M N 0.541 120.119 119.600 -0.037 0.000 2.386 177 M HA 0.229 4.709 4.480 -0.000 0.000 0.293 177 M C 0.691 176.930 176.300 -0.102 0.000 1.120 177 M CA -0.400 54.874 55.300 -0.044 0.000 0.909 177 M CB 1.831 34.416 32.600 -0.024 0.000 1.661 177 M HN -0.005 nan 8.290 nan 0.000 0.452 178 R N -0.072 120.340 120.500 -0.148 0.000 2.200 178 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 178 R C 0.239 176.209 176.300 -0.551 0.000 1.127 178 R CA 1.589 57.468 56.100 -0.368 0.000 0.989 178 R CB -0.138 29.943 30.300 -0.365 0.000 0.869 178 R HN 0.461 nan 8.270 nan 0.000 0.459 179 D N 1.287 121.564 120.400 -0.205 0.000 2.178 179 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 179 D C 1.511 177.797 176.300 -0.024 0.000 0.974 179 D CA 1.137 55.112 54.000 -0.041 0.000 0.841 179 D CB -0.034 40.794 40.800 0.047 0.000 0.953 179 D HN 0.505 nan 8.370 nan 0.000 0.478 180 E N -0.176 119.991 120.200 -0.056 0.000 2.106 180 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 180 E C 1.954 178.554 176.600 0.000 0.000 0.984 180 E CA 1.126 57.521 56.400 -0.009 0.000 0.806 180 E CB 0.025 29.718 29.700 -0.011 0.000 0.750 180 E HN 0.166 nan 8.360 nan 0.000 0.458 181 T N 0.530 115.031 114.554 -0.088 0.000 2.708 181 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 181 T C 1.459 176.238 174.700 0.132 0.000 1.037 181 T CA 1.244 63.316 62.100 -0.046 0.000 1.146 181 T CB -0.330 68.418 68.868 -0.199 0.000 0.865 181 T HN 0.175 nan 8.240 nan 0.000 0.435 182 Y N 1.435 121.820 120.300 0.142 0.000 2.200 182 Y HA 0.075 4.624 4.550 -0.000 0.000 0.290 182 Y C 2.482 178.490 175.900 0.180 0.000 1.137 182 Y CA 0.332 58.557 58.100 0.208 0.000 1.163 182 Y CB -0.835 37.754 38.460 0.215 0.000 0.988 182 Y HN 0.052 nan 8.280 nan 0.000 0.518 183 K N 0.742 121.295 120.400 0.254 0.000 2.057 183 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 183 K C 2.237 178.907 176.600 0.117 0.000 1.049 183 K CA 1.415 57.788 56.287 0.143 0.000 0.931 183 K CB -0.663 31.890 32.500 0.088 0.000 0.714 183 K HN 0.176 nan 8.250 nan 0.000 0.440 184 A N -0.138 122.760 122.820 0.129 0.000 1.902 184 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 184 A C 2.176 179.825 177.584 0.109 0.000 1.181 184 A CA 1.545 53.641 52.037 0.098 0.000 0.623 184 A CB -0.875 18.188 19.000 0.105 0.000 0.818 184 A HN 0.455 nan 8.150 nan 0.000 0.443 185 F N 1.024 121.019 119.950 0.076 0.000 2.102 185 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 185 F C 2.226 178.081 175.800 0.090 0.000 1.105 185 F CA 2.029 60.078 58.000 0.082 0.000 1.239 185 F CB -0.233 38.840 39.000 0.122 0.000 0.991 185 F HN 0.211 nan 8.300 nan 0.000 0.474 186 E N 0.558 120.723 120.200 -0.057 0.000 2.118 186 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 186 E C 1.926 178.450 176.600 -0.127 0.000 0.992 186 E CA 1.228 57.548 56.400 -0.134 0.000 0.804 186 E CB -0.721 28.985 29.700 0.010 0.000 0.741 186 E HN 0.449 nan 8.360 nan 0.000 0.458 187 N N 0.656 119.306 118.700 -0.084 0.000 2.120 187 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 187 N C 1.819 177.230 175.510 -0.165 0.000 1.024 187 N CA 0.606 53.601 53.050 -0.091 0.000 0.852 187 N CB -0.245 38.205 38.487 -0.063 0.000 1.003 187 N HN 0.127 nan 8.380 nan 0.000 0.424 188 I N -0.216 120.210 120.570 -0.240 0.000 2.876 188 I HA -0.093 4.077 4.170 -0.000 0.000 0.264 188 I C 1.747 177.697 176.117 -0.279 0.000 1.204 188 I CA 0.313 61.416 61.300 -0.327 0.000 1.485 188 I CB -0.303 37.474 38.000 -0.372 0.000 1.103 188 I HN 0.051 nan 8.210 nan 0.000 0.446 189 Y N 2.570 122.593 120.300 -0.462 0.000 2.102 189 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 189 Y C -0.669 175.147 175.900 -0.140 0.000 1.178 189 Y CA 2.236 60.102 58.100 -0.390 0.000 1.146 189 Y CB -1.860 36.274 38.460 -0.544 0.000 0.968 189 Y HN 0.207 nan 8.280 nan 0.000 0.504 190 P HA -0.154 nan 4.420 nan 0.000 0.218 190 P C 1.851 179.065 177.300 -0.144 0.000 1.149 190 P CA 1.841 64.848 63.100 -0.156 0.000 0.817 190 P CB -0.012 31.655 31.700 -0.055 0.000 0.785 191 V N -0.504 119.339 119.914 -0.120 0.000 2.379 191 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 191 V C 2.414 178.530 176.094 0.036 0.000 1.044 191 V CA 1.494 63.778 62.300 -0.027 0.000 1.036 191 V CB -1.257 30.458 31.823 -0.180 0.000 0.664 191 V HN 0.063 nan 8.190 nan 0.000 0.453 192 L N -0.038 121.141 121.223 -0.074 0.000 2.046 192 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 192 L C 2.635 179.586 176.870 0.135 0.000 1.077 192 L CA 1.694 56.558 54.840 0.041 0.000 0.747 192 L CB -0.737 41.302 42.059 -0.033 0.000 0.896 192 L HN 0.306 nan 8.230 nan 0.000 0.432 193 S N -0.561 115.085 115.700 -0.089 0.000 2.382 193 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 193 S C 1.887 176.330 174.600 -0.261 0.000 1.027 193 S CA 1.346 59.386 58.200 -0.267 0.000 0.991 193 S CB -0.204 62.772 63.200 -0.375 0.000 0.823 193 S HN 0.435 nan 8.310 nan 0.000 0.469 194 E N -0.117 119.936 120.200 -0.245 0.000 2.204 194 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 194 E C 0.052 176.215 176.600 -0.730 0.000 0.990 194 E CA 0.852 56.975 56.400 -0.462 0.000 0.821 194 E CB 0.021 29.431 29.700 -0.484 0.000 0.750 194 E HN 0.534 nan 8.360 nan 0.000 0.477 195 F N 0.435 120.365 119.950 -0.033 0.000 2.772 195 F HA 0.273 4.800 4.527 -0.000 0.000 0.302 195 F C 0.510 176.321 175.800 0.018 0.000 1.136 195 F CA -0.565 57.432 58.000 -0.005 0.000 1.322 195 F CB 0.306 39.308 39.000 0.002 0.000 0.967 195 F HN -0.194 nan 8.300 nan 0.000 0.513 196 R N 2.199 122.720 120.500 0.035 0.000 2.522 196 R HA 0.057 4.397 4.340 -0.000 0.000 0.284 196 R C 0.270 176.598 176.300 0.047 0.000 1.032 196 R CA -0.194 55.937 56.100 0.051 0.000 1.049 196 R CB 0.488 30.608 30.300 -0.299 0.000 0.956 196 R HN 0.095 nan 8.270 nan 0.000 0.422 197 K N 5.724 126.188 120.400 0.107 0.000 2.316 197 K HA 0.144 4.464 4.320 -0.000 0.000 0.289 197 K C -0.384 176.241 176.600 0.041 0.000 1.070 197 K CA -0.229 56.103 56.287 0.076 0.000 0.928 197 K CB 0.447 33.002 32.500 0.091 0.000 1.039 197 K HN 0.521 nan 8.250 nan 0.000 0.480 198 I N 0.000 120.579 120.570 0.015 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 198 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494