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 1xf5_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KVLIYWASTR ESGVPDRFTG RGSGTDFTLT ISSVQAEDQA VYYcKQAYIP DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.041 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 I N 1.034 121.636 120.570 0.054 0.000 2.826 2 I HA 0.002 4.172 4.170 -0.000 0.000 0.295 2 I C 0.511 176.661 176.117 0.055 0.000 1.213 2 I CA 0.156 61.498 61.300 0.069 0.000 1.436 2 I CB 0.086 38.146 38.000 0.101 0.000 1.348 2 I HN 0.062 nan 8.210 nan 0.000 0.570 3 V N 7.233 127.181 119.914 0.057 0.000 2.472 3 V HA 0.454 4.574 4.120 -0.000 0.000 0.290 3 V C 0.245 176.373 176.094 0.056 0.000 1.037 3 V CA -0.770 61.561 62.300 0.053 0.000 0.908 3 V CB 1.557 33.411 31.823 0.052 0.000 0.985 3 V HN 0.506 nan 8.190 nan 0.000 0.454 4 M N 3.289 122.919 119.600 0.051 0.000 2.114 4 M HA 0.426 4.906 4.480 -0.000 0.000 0.332 4 M C -0.321 176.018 176.300 0.064 0.000 1.014 4 M CA -0.168 55.160 55.300 0.046 0.000 0.956 4 M CB 1.175 33.781 32.600 0.008 0.000 1.551 4 M HN 0.552 nan 8.290 nan 0.000 0.427 5 S N 3.246 118.991 115.700 0.075 0.000 2.429 5 S HA 0.499 4.969 4.470 -0.000 0.000 0.302 5 S C -0.188 174.472 174.600 0.099 0.000 1.115 5 S CA -0.655 57.594 58.200 0.083 0.000 1.095 5 S CB 1.465 64.712 63.200 0.078 0.000 0.987 5 S HN 0.549 nan 8.310 nan 0.000 0.474 6 Q N 1.800 121.663 119.800 0.105 0.000 2.309 6 Q HA 0.697 5.037 4.340 -0.000 0.000 0.264 6 Q C -0.823 175.251 176.000 0.124 0.000 1.008 6 Q CA -0.568 55.315 55.803 0.134 0.000 0.853 6 Q CB 1.816 30.637 28.738 0.138 0.000 1.314 6 Q HN 0.838 nan 8.270 nan 0.000 0.448 7 S N 1.283 117.068 115.700 0.141 0.000 2.543 7 S HA 0.596 5.066 4.470 -0.000 0.000 0.274 7 S C -2.974 171.687 174.600 0.102 0.000 1.149 7 S CA -1.224 57.039 58.200 0.105 0.000 0.866 7 S CB 1.857 65.108 63.200 0.085 0.000 1.111 7 S HN 0.349 nan 8.310 nan 0.000 0.457 8 P HA 0.252 nan 4.420 nan 0.000 0.274 8 P C 0.890 178.231 177.300 0.068 0.000 1.256 8 P CA -0.418 62.719 63.100 0.061 0.000 0.795 8 P CB 0.708 32.434 31.700 0.044 0.000 1.038 9 S N -1.441 114.294 115.700 0.058 0.000 2.496 9 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 9 S C 0.880 175.511 174.600 0.051 0.000 0.996 9 S CA 0.283 58.517 58.200 0.055 0.000 0.927 9 S CB -0.322 62.907 63.200 0.048 0.000 0.774 9 S HN 0.579 nan 8.310 nan 0.000 0.524 10 S N -0.324 115.406 115.700 0.050 0.000 2.536 10 S HA 0.702 5.172 4.470 -0.000 0.000 0.271 10 S C -1.615 173.014 174.600 0.048 0.000 1.134 10 S CA -0.827 57.404 58.200 0.052 0.000 0.897 10 S CB 1.327 64.554 63.200 0.045 0.000 1.094 10 S HN 0.388 nan 8.310 nan 0.000 0.473 11 L N 3.011 124.267 121.223 0.054 0.000 2.464 11 L HA 0.784 5.124 4.340 -0.000 0.000 0.266 11 L C -0.680 176.224 176.870 0.055 0.000 0.965 11 L CA -0.698 54.168 54.840 0.042 0.000 0.833 11 L CB 2.030 44.100 42.059 0.020 0.000 1.296 11 L HN 0.845 nan 8.230 nan 0.000 0.405 12 A N 4.216 127.069 122.820 0.055 0.000 2.285 12 A HA 0.736 5.056 4.320 -0.000 0.000 0.310 12 A C -0.707 176.909 177.584 0.053 0.000 1.266 12 A CA -0.484 51.598 52.037 0.074 0.000 0.832 12 A CB 1.174 20.231 19.000 0.096 0.000 1.163 12 A HN 0.496 nan 8.150 nan 0.000 0.499 13 V N 0.115 120.053 119.914 0.040 0.000 3.074 13 V HA 0.878 4.998 4.120 -0.000 0.000 0.314 13 V C 0.009 176.108 176.094 0.010 0.000 1.117 13 V CA -0.630 61.679 62.300 0.014 0.000 1.014 13 V CB 1.693 33.508 31.823 -0.013 0.000 1.057 13 V HN 0.643 nan 8.190 nan 0.000 0.438 14 S N 1.141 116.837 115.700 -0.007 0.000 2.654 14 S HA 0.789 5.259 4.470 -0.000 0.000 0.283 14 S C 0.363 174.941 174.600 -0.037 0.000 1.180 14 S CA -0.021 58.166 58.200 -0.022 0.000 1.021 14 S CB 1.452 64.639 63.200 -0.022 0.000 1.018 14 S HN 1.604 nan 8.310 nan 0.000 0.532 15 A N 0.725 123.517 122.820 -0.047 0.000 2.546 15 A HA 0.478 4.798 4.320 -0.000 0.000 0.243 15 A C 1.495 179.049 177.584 -0.050 0.000 1.063 15 A CA 0.532 52.538 52.037 -0.050 0.000 0.757 15 A CB -1.186 17.781 19.000 -0.054 0.000 0.991 15 A HN 1.689 nan 8.150 nan 0.000 0.503 16 G N 1.677 110.442 108.800 -0.057 0.000 2.284 16 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.230 16 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.230 16 G C 0.188 175.050 174.900 -0.063 0.000 1.021 16 G CA 0.359 45.424 45.100 -0.058 0.000 0.619 16 G HN 0.890 nan 8.290 nan 0.000 0.510 17 E N 1.071 121.236 120.200 -0.058 0.000 2.409 17 E HA 0.360 4.710 4.350 -0.000 0.000 0.257 17 E C 0.377 176.930 176.600 -0.078 0.000 1.150 17 E CA -0.038 56.327 56.400 -0.058 0.000 0.942 17 E CB 0.670 30.343 29.700 -0.045 0.000 0.979 17 E HN 0.416 nan 8.360 nan 0.000 0.447 18 K N 1.312 121.667 120.400 -0.076 0.000 2.234 18 K HA 0.281 4.601 4.320 -0.000 0.000 0.282 18 K C -1.187 175.355 176.600 -0.097 0.000 1.039 18 K CA -0.388 55.842 56.287 -0.095 0.000 0.928 18 K CB 1.301 33.752 32.500 -0.082 0.000 1.039 18 K HN 0.254 nan 8.250 nan 0.000 0.470 19 V N 3.711 123.548 119.914 -0.128 0.000 2.555 19 V HA 0.464 4.584 4.120 -0.000 0.000 0.302 19 V C -1.221 174.784 176.094 -0.149 0.000 1.038 19 V CA -0.231 61.992 62.300 -0.129 0.000 0.887 19 V CB 2.166 33.900 31.823 -0.149 0.000 0.991 19 V HN 0.970 nan 8.190 nan 0.000 0.434 20 T N 8.179 122.662 114.554 -0.118 0.000 2.824 20 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 20 T C -0.551 174.092 174.700 -0.096 0.000 0.993 20 T CA -0.326 61.704 62.100 -0.116 0.000 0.967 20 T CB 1.334 70.158 68.868 -0.073 0.000 0.960 20 T HN 0.649 nan 8.240 nan 0.000 0.441 21 M N 2.096 121.623 119.600 -0.121 0.000 2.395 21 M HA 0.493 4.973 4.480 -0.000 0.000 0.307 21 M C -0.382 175.971 176.300 0.088 0.000 1.091 21 M CA -0.667 54.615 55.300 -0.030 0.000 0.919 21 M CB 2.324 34.881 32.600 -0.072 0.000 1.662 21 M HN 0.465 nan 8.290 nan 0.000 0.440 22 S N 0.999 116.813 115.700 0.189 0.000 2.608 22 S HA 0.691 5.161 4.470 -0.000 0.000 0.291 22 S C -1.179 173.651 174.600 0.383 0.000 1.146 22 S CA -0.736 57.622 58.200 0.263 0.000 1.043 22 S CB 1.823 65.119 63.200 0.159 0.000 1.037 22 S HN 0.853 nan 8.310 nan 0.000 0.520 23 c N 3.418 122.256 118.600 0.396 0.000 2.817 23 c HA 0.644 5.214 4.570 -0.000 0.000 0.385 23 c C -1.606 172.664 174.090 0.300 0.000 1.050 23 c CA -0.796 55.705 56.329 0.287 0.000 1.245 23 c CB -0.309 42.283 42.510 0.136 0.000 1.706 23 c HN 1.054 nan 8.230 nan 0.000 0.488 24 K N 4.036 124.559 120.400 0.206 0.000 2.426 24 K HA 0.780 5.100 4.320 -0.000 0.000 0.254 24 K C -0.231 176.464 176.600 0.159 0.000 0.936 24 K CA -0.125 56.285 56.287 0.205 0.000 0.801 24 K CB 1.773 34.350 32.500 0.129 0.000 1.139 24 K HN 0.753 nan 8.250 nan 0.000 0.424 25 S N 1.311 117.125 115.700 0.191 0.000 2.632 25 S HA 0.127 4.597 4.470 -0.000 0.000 0.267 25 S C 0.646 175.308 174.600 0.102 0.000 1.276 25 S CA -0.276 58.004 58.200 0.133 0.000 0.998 25 S CB 1.206 64.499 63.200 0.156 0.000 0.953 25 S HN 0.815 nan 8.310 nan 0.000 0.547 26 S N -0.456 115.294 115.700 0.083 0.000 2.634 26 S HA 0.238 4.708 4.470 -0.000 0.000 0.221 26 S C 0.165 174.806 174.600 0.068 0.000 0.952 26 S CA -0.412 57.828 58.200 0.068 0.000 0.930 26 S CB -0.639 62.597 63.200 0.059 0.000 0.780 26 S HN 0.850 nan 8.310 nan 0.000 0.498 27 Q N 0.763 120.612 119.800 0.081 0.000 2.364 27 Q HA 0.347 4.686 4.340 -0.000 0.000 0.257 27 Q C -0.894 175.148 176.000 0.070 0.000 0.956 27 Q CA -0.233 55.620 55.803 0.082 0.000 0.924 27 Q CB 1.698 30.502 28.738 0.110 0.000 1.413 27 Q HN 0.222 nan 8.270 nan 0.000 0.418 28 S N 2.114 117.828 115.700 0.025 0.000 2.558 28 S HA -0.039 4.431 4.470 -0.000 0.000 0.297 28 S C 0.298 174.776 174.600 -0.203 0.000 1.283 28 S CA 0.329 58.499 58.200 -0.050 0.000 1.044 28 S CB 0.237 63.392 63.200 -0.075 0.000 0.789 28 S HN 0.497 nan 8.310 nan 0.000 0.500 29 L N 5.619 126.711 121.223 -0.220 0.000 3.017 29 L HA 0.254 4.594 4.340 -0.000 0.000 0.255 29 L C 1.319 177.865 176.870 -0.540 0.000 1.247 29 L CA 0.053 54.636 54.840 -0.427 0.000 1.038 29 L CB 0.058 42.127 42.059 0.017 0.000 1.380 29 L HN 0.771 nan 8.230 nan 0.000 0.548 30 L N -0.410 120.487 121.223 -0.543 0.000 2.064 30 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 30 L C 1.283 178.065 176.870 -0.146 0.000 1.077 30 L CA 1.265 55.929 54.840 -0.292 0.000 0.766 30 L CB -1.354 40.595 42.059 -0.184 0.000 0.890 30 L HN 0.415 nan 8.230 nan 0.000 0.435 31 N N 0.802 119.466 118.700 -0.060 0.000 3.054 31 N HA -0.225 4.515 4.740 -0.000 0.000 0.305 31 N C 1.162 176.746 175.510 0.124 0.000 1.084 31 N CA 0.787 53.991 53.050 0.257 0.000 0.842 31 N CB -0.262 38.572 38.487 0.578 0.000 0.953 31 N HN 0.735 nan 8.380 nan 0.000 0.625 32 S N 2.720 118.474 115.700 0.090 0.000 2.381 32 S HA -0.298 4.172 4.470 -0.000 0.000 0.230 32 S C 1.758 176.390 174.600 0.052 0.000 1.052 32 S CA 1.530 59.760 58.200 0.049 0.000 1.068 32 S CB -0.176 63.055 63.200 0.051 0.000 0.918 32 S HN 0.808 nan 8.310 nan 0.000 0.448 33 R N 1.736 122.284 120.500 0.080 0.000 2.173 33 R HA -0.021 4.319 4.340 -0.000 0.000 0.208 33 R C 2.103 178.437 176.300 0.058 0.000 1.035 33 R CA 1.537 57.672 56.100 0.059 0.000 1.004 33 R CB -0.994 29.337 30.300 0.051 0.000 0.917 33 R HN 0.602 nan 8.270 nan 0.000 0.462 34 T N -1.331 113.282 114.554 0.098 0.000 2.821 34 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 34 T C 1.068 175.773 174.700 0.009 0.000 1.046 34 T CA 1.030 63.187 62.100 0.095 0.000 1.139 34 T CB -0.197 68.805 68.868 0.224 0.000 0.871 34 T HN 0.437 nan 8.240 nan 0.000 0.454 35 R N -0.715 119.782 120.500 -0.005 0.000 3.653 35 R HA -0.102 4.238 4.340 -0.000 0.000 0.485 35 R C 0.144 176.361 176.300 -0.140 0.000 0.840 35 R CA 1.196 57.257 56.100 -0.064 0.000 1.409 35 R CB -1.575 28.684 30.300 -0.069 0.000 2.089 35 R HN 0.437 nan 8.270 nan 0.000 0.482 36 K N 1.254 121.518 120.400 -0.227 0.000 2.090 36 K HA 0.310 4.630 4.320 -0.000 0.000 0.249 36 K C -0.577 175.750 176.600 -0.455 0.000 0.995 36 K CA -0.353 55.702 56.287 -0.386 0.000 0.914 36 K CB 0.652 32.799 32.500 -0.589 0.000 1.057 36 K HN 0.030 nan 8.250 nan 0.000 0.462 37 N N 1.312 119.820 118.700 -0.320 0.000 2.424 37 N HA 0.193 4.933 4.740 -0.000 0.000 0.271 37 N C -1.492 173.896 175.510 -0.202 0.000 0.985 37 N CA -0.443 52.508 53.050 -0.164 0.000 0.921 37 N CB 0.767 39.372 38.487 0.196 0.000 1.149 37 N HN 0.359 nan 8.380 nan 0.000 0.492 38 Y N 2.282 122.676 120.300 0.157 0.000 2.736 38 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 38 Y C -0.187 175.695 175.900 -0.031 0.000 1.301 38 Y CA -0.427 57.765 58.100 0.154 0.000 1.676 38 Y CB 0.072 38.656 38.460 0.207 0.000 1.725 38 Y HN 0.335 nan 8.280 nan 0.000 0.466 39 L N 1.874 123.059 121.223 -0.064 0.000 2.365 39 L HA 0.925 5.265 4.340 -0.000 0.000 0.273 39 L C -0.958 175.798 176.870 -0.190 0.000 1.000 39 L CA -0.620 54.020 54.840 -0.333 0.000 0.819 39 L CB 1.625 43.128 42.059 -0.926 0.000 1.284 39 L HN 0.334 nan 8.230 nan 0.000 0.418 40 A N 4.066 126.735 122.820 -0.253 0.000 2.435 40 A HA 0.758 5.078 4.320 -0.000 0.000 0.304 40 A C -2.204 175.171 177.584 -0.347 0.000 1.064 40 A CA -0.497 51.419 52.037 -0.202 0.000 0.727 40 A CB 1.101 19.976 19.000 -0.209 0.000 1.284 40 A HN 0.719 nan 8.150 nan 0.000 0.415 41 W N 0.534 121.698 121.300 -0.227 0.000 2.529 41 W HA 0.681 5.341 4.660 -0.000 0.000 0.321 41 W C -1.141 175.251 176.519 -0.212 0.000 1.047 41 W CA 0.144 57.458 57.345 -0.052 0.000 1.216 41 W CB 1.403 30.893 29.460 0.050 0.000 1.357 41 W HN 0.592 nan 8.180 nan 0.000 0.489 42 Y N 1.070 121.582 120.300 0.352 0.000 2.485 42 Y HA 0.386 4.936 4.550 -0.000 0.000 0.345 42 Y C -0.046 175.967 175.900 0.187 0.000 0.998 42 Y CA -1.530 56.713 58.100 0.238 0.000 1.059 42 Y CB 1.956 40.551 38.460 0.225 0.000 1.234 42 Y HN 0.348 nan 8.280 nan 0.000 0.461 43 Q N 2.696 122.591 119.800 0.158 0.000 2.316 43 Q HA 0.423 4.763 4.340 -0.000 0.000 0.264 43 Q C -1.469 174.498 176.000 -0.055 0.000 0.987 43 Q CA -0.849 54.861 55.803 -0.155 0.000 0.852 43 Q CB 1.748 30.334 28.738 -0.252 0.000 1.287 43 Q HN 0.800 nan 8.270 nan 0.000 0.448 44 Q N 3.944 123.686 119.800 -0.096 0.000 2.397 44 Q HA 0.324 4.664 4.340 -0.000 0.000 0.260 44 Q C -1.354 174.631 176.000 -0.026 0.000 1.002 44 Q CA -0.510 55.297 55.803 0.008 0.000 0.716 44 Q CB 1.252 30.079 28.738 0.148 0.000 1.258 44 Q HN 0.571 nan 8.270 nan 0.000 0.477 45 K N 3.774 124.160 120.400 -0.023 0.000 2.126 45 K HA 0.276 4.596 4.320 -0.000 0.000 0.257 45 K C -1.983 174.626 176.600 0.015 0.000 1.007 45 K CA -1.556 54.728 56.287 -0.005 0.000 0.928 45 K CB 0.400 32.901 32.500 0.000 0.000 1.013 45 K HN 0.408 nan 8.250 nan 0.000 0.473 46 P HA -0.283 nan 4.420 nan 0.000 0.238 46 P C 0.532 177.846 177.300 0.024 0.000 0.911 46 P CA 1.374 64.494 63.100 0.033 0.000 1.085 46 P CB -0.109 31.611 31.700 0.035 0.000 0.698 47 G N -0.503 108.308 108.800 0.019 0.000 3.325 47 G HA2 0.024 3.983 3.960 -0.000 0.000 0.242 47 G HA3 0.024 3.983 3.960 -0.000 0.000 0.242 47 G C 0.100 175.001 174.900 0.003 0.000 1.120 47 G CA 0.237 45.344 45.100 0.011 0.000 1.778 47 G HN 0.345 nan 8.290 nan 0.000 0.610 48 Q N -0.568 119.233 119.800 0.002 0.000 2.552 48 Q HA 0.553 4.893 4.340 -0.000 0.000 0.289 48 Q C -0.284 175.709 176.000 -0.011 0.000 1.097 48 Q CA -0.845 54.956 55.803 -0.004 0.000 0.812 48 Q CB 1.918 30.655 28.738 -0.000 0.000 1.460 48 Q HN 0.313 nan 8.270 nan 0.000 0.452 49 S N -0.118 115.573 115.700 -0.015 0.000 2.617 49 S HA 0.603 5.073 4.470 -0.000 0.000 0.283 49 S C -2.442 172.152 174.600 -0.009 0.000 1.189 49 S CA -1.261 56.922 58.200 -0.027 0.000 1.036 49 S CB 0.906 64.088 63.200 -0.031 0.000 1.014 49 S HN 0.270 nan 8.310 nan 0.000 0.522 50 P HA 0.203 nan 4.420 nan 0.000 0.272 50 P C -0.824 176.530 177.300 0.091 0.000 1.239 50 P CA -0.123 63.002 63.100 0.042 0.000 0.807 50 P CB 0.262 31.948 31.700 -0.024 0.000 0.951 51 K N 0.037 120.543 120.400 0.177 0.000 2.610 51 K HA 0.275 4.595 4.320 -0.000 0.000 0.274 51 K C -1.075 175.609 176.600 0.139 0.000 1.049 51 K CA -0.686 55.682 56.287 0.134 0.000 0.945 51 K CB 0.852 33.378 32.500 0.043 0.000 1.313 51 K HN 0.258 nan 8.250 nan 0.000 0.463 52 V N 2.994 122.972 119.914 0.107 0.000 2.814 52 V HA 0.027 4.147 4.120 -0.000 0.000 0.307 52 V C 0.818 176.853 176.094 -0.099 0.000 1.089 52 V CA 0.204 62.419 62.300 -0.142 0.000 1.212 52 V CB 0.365 32.065 31.823 -0.206 0.000 0.912 52 V HN 0.859 nan 8.190 nan 0.000 0.497 53 L N 3.844 124.998 121.223 -0.116 0.000 2.515 53 L HA 0.490 4.830 4.340 -0.000 0.000 0.202 53 L C 0.509 177.363 176.870 -0.026 0.000 1.056 53 L CA 0.621 55.388 54.840 -0.122 0.000 0.847 53 L CB 0.540 42.497 42.059 -0.171 0.000 1.131 53 L HN 0.882 nan 8.230 nan 0.000 0.484 54 I N -3.118 117.472 120.570 0.034 0.000 3.006 54 I HA 0.523 4.693 4.170 -0.000 0.000 0.306 54 I C -1.128 175.069 176.117 0.134 0.000 1.250 54 I CA -0.844 60.500 61.300 0.073 0.000 0.996 54 I CB 1.983 40.023 38.000 0.067 0.000 1.261 54 I HN 0.061 nan 8.210 nan 0.000 0.442 55 Y N 0.172 120.464 120.300 -0.014 0.000 2.715 55 Y HA 0.638 5.187 4.550 -0.000 0.000 0.331 55 Y C -0.626 175.362 175.900 0.147 0.000 1.197 55 Y CA -1.587 56.477 58.100 -0.061 0.000 1.079 55 Y CB 0.293 38.591 38.460 -0.270 0.000 1.298 55 Y HN 0.795 nan 8.280 nan 0.000 0.477 56 W N 0.575 121.969 121.300 0.156 0.000 3.904 56 W HA -0.328 4.332 4.660 -0.000 0.000 0.312 56 W C 1.292 177.798 176.519 -0.022 0.000 1.159 56 W CA 3.084 60.444 57.345 0.025 0.000 0.704 56 W CB -1.825 27.629 29.460 -0.009 0.000 2.209 56 W HN 1.687 nan 8.180 nan 0.000 1.468 57 A N -3.263 119.685 122.820 0.213 0.000 3.810 57 A HA -0.390 3.930 4.320 -0.000 0.000 0.245 57 A C 1.733 179.445 177.584 0.214 0.000 0.706 57 A CA 2.816 54.995 52.037 0.238 0.000 1.286 57 A CB -1.837 17.361 19.000 0.330 0.000 1.169 57 A HN 0.632 nan 8.150 nan 0.000 0.691 58 S N -1.500 114.275 115.700 0.124 0.000 2.807 58 S HA 0.215 4.684 4.470 -0.000 0.000 0.247 58 S C 0.783 175.362 174.600 -0.035 0.000 1.078 58 S CA 0.664 58.895 58.200 0.051 0.000 0.867 58 S CB 0.141 63.361 63.200 0.034 0.000 0.797 58 S HN 0.869 nan 8.310 nan 0.000 0.515 59 T N 3.715 118.203 114.554 -0.109 0.000 2.849 59 T HA 0.016 4.365 4.350 -0.000 0.000 0.289 59 T C 0.082 174.560 174.700 -0.369 0.000 1.010 59 T CA 0.466 62.395 62.100 -0.285 0.000 1.161 59 T CB 0.103 68.651 68.868 -0.535 0.000 0.989 59 T HN 0.177 nan 8.240 nan 0.000 0.523 60 R N 2.797 123.200 120.500 -0.162 0.000 2.230 60 R HA 0.136 4.476 4.340 -0.000 0.000 0.337 60 R C 0.109 176.426 176.300 0.028 0.000 1.063 60 R CA -0.680 55.388 56.100 -0.053 0.000 0.935 60 R CB 0.392 30.701 30.300 0.015 0.000 1.121 60 R HN 0.617 nan 8.270 nan 0.000 0.486 61 E N 3.028 123.314 120.200 0.145 0.000 2.765 61 E HA -0.138 4.212 4.350 -0.000 0.000 0.256 61 E C -0.594 176.083 176.600 0.128 0.000 0.935 61 E CA 0.671 57.245 56.400 0.290 0.000 0.954 61 E CB 0.539 30.364 29.700 0.207 0.000 0.908 61 E HN 0.516 nan 8.360 nan 0.000 0.500 62 S N 3.286 119.060 115.700 0.124 0.000 2.553 62 S HA 0.260 4.730 4.470 -0.000 0.000 0.293 62 S C 1.301 175.932 174.600 0.051 0.000 1.296 62 S CA 1.184 59.430 58.200 0.076 0.000 1.046 62 S CB -0.224 63.016 63.200 0.066 0.000 0.810 62 S HN 1.239 nan 8.310 nan 0.000 0.505 63 G N 2.598 111.425 108.800 0.045 0.000 2.317 63 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.227 63 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.227 63 G C 0.135 175.059 174.900 0.041 0.000 1.042 63 G CA -0.030 45.092 45.100 0.036 0.000 0.623 63 G HN 1.178 nan 8.290 nan 0.000 0.509 64 V N 3.734 123.671 119.914 0.038 0.000 2.572 64 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 64 V C -1.068 175.105 176.094 0.131 0.000 1.039 64 V CA -0.834 61.492 62.300 0.043 0.000 1.055 64 V CB 1.005 32.814 31.823 -0.023 0.000 0.969 64 V HN 0.231 nan 8.190 nan 0.000 0.482 65 P HA 0.004 nan 4.420 nan 0.000 0.269 65 P C 0.506 177.939 177.300 0.222 0.000 1.211 65 P CA -0.034 63.196 63.100 0.216 0.000 0.781 65 P CB 0.403 32.260 31.700 0.262 0.000 0.877 66 D N 2.225 122.691 120.400 0.110 0.000 2.355 66 D HA -0.107 4.533 4.640 -0.000 0.000 0.218 66 D C 1.243 177.559 176.300 0.026 0.000 1.004 66 D CA 0.419 54.463 54.000 0.073 0.000 0.880 66 D CB -0.272 40.548 40.800 0.034 0.000 0.911 66 D HN 0.464 nan 8.370 nan 0.000 0.528 67 R N -0.027 120.451 120.500 -0.036 0.000 2.193 67 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 67 R C 0.178 176.308 176.300 -0.284 0.000 1.110 67 R CA 0.325 56.308 56.100 -0.194 0.000 0.988 67 R CB -0.694 29.424 30.300 -0.302 0.000 0.871 67 R HN -0.011 nan 8.270 nan 0.000 0.458 68 F N 1.599 121.524 119.950 -0.042 0.000 2.410 68 F HA 0.305 4.832 4.527 -0.000 0.000 0.348 68 F C 0.109 175.861 175.800 -0.081 0.000 1.106 68 F CA -0.008 57.952 58.000 -0.067 0.000 1.163 68 F CB 1.841 40.825 39.000 -0.026 0.000 1.129 68 F HN -0.166 nan 8.300 nan 0.000 0.516 69 T N 2.233 116.804 114.554 0.028 0.000 2.928 69 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 69 T C -0.011 174.641 174.700 -0.080 0.000 1.000 69 T CA -0.908 61.180 62.100 -0.021 0.000 0.989 69 T CB 1.531 70.372 68.868 -0.045 0.000 1.005 69 T HN 0.804 nan 8.240 nan 0.000 0.442 70 G N 2.014 110.789 108.800 -0.043 0.000 2.377 70 G HA2 0.747 4.707 3.960 -0.000 0.000 0.299 70 G HA3 0.747 4.707 3.960 -0.000 0.000 0.299 70 G C -0.645 174.278 174.900 0.038 0.000 1.150 70 G CA -0.414 44.670 45.100 -0.027 0.000 0.847 70 G HN 0.662 nan 8.290 nan 0.000 0.501 71 R N -0.101 120.457 120.500 0.098 0.000 2.733 71 R HA 0.642 4.982 4.340 -0.000 0.000 0.272 71 R C -0.244 176.160 176.300 0.174 0.000 1.029 71 R CA 0.265 56.423 56.100 0.097 0.000 0.888 71 R CB 2.085 32.397 30.300 0.020 0.000 1.251 71 R HN 1.664 nan 8.270 nan 0.000 0.464 72 G N 0.241 109.071 108.800 0.051 0.000 2.555 72 G HA2 0.132 4.092 3.960 -0.000 0.000 0.686 72 G HA3 0.132 4.092 3.960 -0.000 0.000 0.686 72 G C -1.343 173.430 174.900 -0.212 0.000 1.275 72 G CA -0.179 44.848 45.100 -0.121 0.000 0.871 72 G HN 0.603 nan 8.290 nan 0.000 0.603 73 S N 0.120 115.515 115.700 -0.509 0.000 2.561 73 S HA 0.769 5.239 4.470 -0.000 0.000 0.292 73 S C 0.638 174.987 174.600 -0.417 0.000 1.107 73 S CA 1.347 59.335 58.200 -0.353 0.000 0.969 73 S CB 0.506 63.628 63.200 -0.131 0.000 1.150 73 S HN 2.990 nan 8.310 nan 0.000 0.451 74 G N 3.164 111.739 108.800 -0.374 0.000 2.713 74 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 74 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 74 G C 0.825 175.622 174.900 -0.171 0.000 1.265 74 G CA 0.764 45.736 45.100 -0.212 0.000 1.204 74 G HN 1.246 nan 8.290 nan 0.000 0.545 75 T N 0.772 115.222 114.554 -0.172 0.000 3.051 75 T HA 0.319 4.669 4.350 -0.000 0.000 0.255 75 T C -0.196 174.472 174.700 -0.054 0.000 1.085 75 T CA 1.738 63.819 62.100 -0.031 0.000 1.109 75 T CB -0.247 68.613 68.868 -0.014 0.000 0.921 75 T HN 0.397 nan 8.240 nan 0.000 0.488 76 D N 0.449 120.659 120.400 -0.317 0.000 2.505 76 D HA 0.542 5.182 4.640 -0.000 0.000 0.249 76 D C -1.046 174.954 176.300 -0.500 0.000 1.082 76 D CA -0.265 53.606 54.000 -0.215 0.000 0.839 76 D CB 1.328 42.060 40.800 -0.113 0.000 1.317 76 D HN 0.243 nan 8.370 nan 0.000 0.497 77 F N -0.096 119.936 119.950 0.137 0.000 2.620 77 F HA 0.656 5.183 4.527 -0.000 0.000 0.320 77 F C 0.515 176.481 175.800 0.275 0.000 1.069 77 F CA -0.784 57.347 58.000 0.218 0.000 0.953 77 F CB 2.336 41.525 39.000 0.315 0.000 1.322 77 F HN 0.137 nan 8.300 nan 0.000 0.479 78 T N -0.267 114.541 114.554 0.424 0.000 2.923 78 T HA 0.610 4.960 4.350 -0.000 0.000 0.311 78 T C -1.849 172.733 174.700 -0.196 0.000 1.183 78 T CA -0.760 61.434 62.100 0.156 0.000 1.020 78 T CB 1.691 70.583 68.868 0.041 0.000 1.165 78 T HN 0.748 nan 8.240 nan 0.000 0.482 79 L N 2.209 123.076 121.223 -0.593 0.000 2.325 79 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 79 L C -0.786 175.816 176.870 -0.446 0.000 1.004 79 L CA -0.433 53.874 54.840 -0.888 0.000 0.823 79 L CB 1.765 42.849 42.059 -1.624 0.000 1.236 79 L HN 0.962 nan 8.230 nan 0.000 0.415 80 T N 5.014 119.386 114.554 -0.303 0.000 2.856 80 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 80 T C -0.633 173.934 174.700 -0.222 0.000 1.008 80 T CA -0.345 61.624 62.100 -0.219 0.000 0.997 80 T CB 1.847 70.623 68.868 -0.153 0.000 0.992 80 T HN 0.255 nan 8.240 nan 0.000 0.454 81 I N 1.852 122.270 120.570 -0.255 0.000 2.436 81 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 81 I C 1.182 177.139 176.117 -0.267 0.000 1.010 81 I CA -0.174 60.912 61.300 -0.355 0.000 1.098 81 I CB 1.869 39.604 38.000 -0.442 0.000 1.266 81 I HN 0.582 nan 8.210 nan 0.000 0.434 82 S N 2.546 118.092 115.700 -0.258 0.000 2.436 82 S HA -0.045 4.425 4.470 -0.000 0.000 0.208 82 S C 0.669 175.173 174.600 -0.160 0.000 1.063 82 S CA 1.059 59.154 58.200 -0.176 0.000 1.120 82 S CB -0.081 63.030 63.200 -0.149 0.000 1.053 82 S HN 0.674 nan 8.310 nan 0.000 0.407 83 S N 1.993 117.595 115.700 -0.163 0.000 2.475 83 S HA 0.418 4.888 4.470 -0.000 0.000 0.249 83 S C -0.340 174.174 174.600 -0.143 0.000 1.298 83 S CA -0.493 57.631 58.200 -0.127 0.000 1.125 83 S CB 0.805 63.949 63.200 -0.093 0.000 1.054 83 S HN 0.246 nan 8.310 nan 0.000 0.484 84 V N 3.511 123.337 119.914 -0.147 0.000 2.843 84 V HA -0.045 4.075 4.120 -0.000 0.000 0.305 84 V C 0.463 176.510 176.094 -0.078 0.000 1.120 84 V CA 0.528 62.751 62.300 -0.128 0.000 1.254 84 V CB -0.033 31.732 31.823 -0.096 0.000 0.901 84 V HN 0.728 nan 8.190 nan 0.000 0.503 85 Q N 1.832 121.603 119.800 -0.049 0.000 2.484 85 Q HA 0.656 4.996 4.340 -0.000 0.000 0.285 85 Q C 1.049 177.049 176.000 0.001 0.000 1.097 85 Q CA -0.338 55.450 55.803 -0.025 0.000 0.802 85 Q CB 2.019 30.747 28.738 -0.017 0.000 1.444 85 Q HN 0.697 nan 8.270 nan 0.000 0.429 86 A N 1.315 124.129 122.820 -0.010 0.000 1.884 86 A HA -0.284 4.035 4.320 -0.000 0.000 0.219 86 A C 1.583 179.182 177.584 0.024 0.000 1.197 86 A CA 2.233 54.265 52.037 -0.008 0.000 0.637 86 A CB -0.669 18.313 19.000 -0.031 0.000 0.827 86 A HN 0.855 nan 8.150 nan 0.000 0.450 87 E N 0.609 120.829 120.200 0.034 0.000 2.393 87 E HA -0.219 4.131 4.350 -0.000 0.000 0.201 87 E C 0.386 177.055 176.600 0.116 0.000 1.025 87 E CA 1.359 57.796 56.400 0.061 0.000 0.856 87 E CB -0.749 28.989 29.700 0.064 0.000 0.771 87 E HN 0.617 nan 8.360 nan 0.000 0.526 88 D N 0.919 121.402 120.400 0.139 0.000 2.349 88 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 88 D C 0.041 176.499 176.300 0.262 0.000 1.029 88 D CA 0.196 54.346 54.000 0.249 0.000 0.879 88 D CB -0.107 40.812 40.800 0.198 0.000 0.906 88 D HN 0.281 nan 8.370 nan 0.000 0.528 89 Q N 0.380 120.273 119.800 0.155 0.000 2.255 89 Q HA 0.377 4.717 4.340 -0.000 0.000 0.280 89 Q C -0.079 175.998 176.000 0.128 0.000 1.068 89 Q CA 0.175 56.063 55.803 0.142 0.000 0.911 89 Q CB 0.872 29.655 28.738 0.075 0.000 1.157 89 Q HN 0.160 nan 8.270 nan 0.000 0.380 90 A N 2.015 124.929 122.820 0.157 0.000 2.775 90 A HA 0.634 4.954 4.320 -0.000 0.000 0.305 90 A C -1.698 175.894 177.584 0.015 0.000 1.082 90 A CA -0.636 51.406 52.037 0.008 0.000 0.591 90 A CB 0.821 19.699 19.000 -0.203 0.000 1.472 90 A HN 0.355 nan 8.150 nan 0.000 0.636 91 V N 0.505 120.313 119.914 -0.175 0.000 2.577 91 V HA 0.583 4.703 4.120 -0.000 0.000 0.303 91 V C -1.806 174.091 176.094 -0.329 0.000 1.042 91 V CA -0.338 61.879 62.300 -0.139 0.000 0.872 91 V CB 1.419 33.139 31.823 -0.172 0.000 0.998 91 V HN 0.671 nan 8.190 nan 0.000 0.423 92 Y N 4.287 124.538 120.300 -0.082 0.000 2.331 92 Y HA 0.667 5.217 4.550 -0.000 0.000 0.338 92 Y C -0.435 175.491 175.900 0.044 0.000 0.976 92 Y CA -0.998 57.173 58.100 0.118 0.000 1.137 92 Y CB 1.128 39.750 38.460 0.269 0.000 1.172 92 Y HN 0.523 nan 8.280 nan 0.000 0.478 93 Y N 1.722 122.265 120.300 0.404 0.000 2.409 93 Y HA 0.564 5.114 4.550 -0.000 0.000 0.339 93 Y C 0.132 176.152 175.900 0.200 0.000 1.033 93 Y CA -1.368 56.912 58.100 0.301 0.000 1.094 93 Y CB 1.395 40.033 38.460 0.297 0.000 1.210 93 Y HN 0.708 nan 8.280 nan 0.000 0.456 94 c N 1.983 120.594 118.600 0.017 0.000 2.355 94 c HA 0.791 5.361 4.570 -0.000 0.000 0.332 94 c C -0.561 173.374 174.090 -0.258 0.000 1.255 94 c CA -1.221 54.803 56.329 -0.508 0.000 1.792 94 c CB 0.653 42.457 42.510 -1.176 0.000 2.300 94 c HN 0.914 nan 8.230 nan 0.000 0.515 95 K N 2.586 122.804 120.400 -0.303 0.000 2.324 95 K HA 0.357 4.677 4.320 -0.000 0.000 0.253 95 K C -0.945 175.453 176.600 -0.335 0.000 0.932 95 K CA -0.108 55.896 56.287 -0.472 0.000 0.799 95 K CB 1.626 33.649 32.500 -0.795 0.000 1.154 95 K HN 0.929 nan 8.250 nan 0.000 0.425 96 Q N 3.057 122.688 119.800 -0.283 0.000 2.278 96 Q HA 0.389 4.728 4.340 -0.000 0.000 0.257 96 Q C -1.407 174.544 176.000 -0.081 0.000 0.928 96 Q CA -0.107 55.611 55.803 -0.143 0.000 0.932 96 Q CB 1.709 30.405 28.738 -0.070 0.000 1.221 96 Q HN 0.701 nan 8.270 nan 0.000 0.434 97 A N 4.991 127.826 122.820 0.025 0.000 2.812 97 A HA 0.158 4.478 4.320 -0.000 0.000 0.294 97 A C -0.343 177.310 177.584 0.115 0.000 1.014 97 A CA -0.435 51.617 52.037 0.025 0.000 1.024 97 A CB -0.134 18.863 19.000 -0.005 0.000 1.162 97 A HN 0.804 nan 8.150 nan 0.000 0.511 98 Y N 0.725 121.054 120.300 0.048 0.000 2.301 98 Y HA 0.465 5.015 4.550 -0.000 0.000 0.295 98 Y C 0.223 176.132 175.900 0.016 0.000 1.126 98 Y CA 0.727 58.890 58.100 0.104 0.000 1.154 98 Y CB 0.356 38.919 38.460 0.172 0.000 1.075 98 Y HN 0.474 nan 8.280 nan 0.000 0.534 99 I N -1.466 119.044 120.570 -0.100 0.000 2.656 99 I HA 0.582 4.752 4.170 -0.000 0.000 0.292 99 I C -3.206 172.862 176.117 -0.082 0.000 1.144 99 I CA -2.561 58.622 61.300 -0.195 0.000 1.038 99 I CB 2.382 40.242 38.000 -0.233 0.000 1.244 99 I HN -0.225 nan 8.210 nan 0.000 0.420 100 P HA 0.270 nan 4.420 nan 0.000 0.269 100 P C -2.533 174.747 177.300 -0.033 0.000 1.215 100 P CA -0.656 62.411 63.100 -0.055 0.000 0.780 100 P CB -0.112 31.553 31.700 -0.059 0.000 0.898 101 P HA 0.180 nan 4.420 nan 0.000 0.282 101 P C -0.696 176.594 177.300 -0.018 0.000 1.249 101 P CA -0.375 62.715 63.100 -0.017 0.000 0.806 101 P CB 0.571 32.268 31.700 -0.004 0.000 0.984 102 L N 2.619 123.824 121.223 -0.030 0.000 2.525 102 L HA 0.167 4.507 4.340 -0.000 0.000 0.278 102 L C 1.026 177.872 176.870 -0.040 0.000 1.218 102 L CA 1.464 56.266 54.840 -0.063 0.000 0.878 102 L CB -0.285 41.721 42.059 -0.090 0.000 1.127 102 L HN 0.565 nan 8.230 nan 0.000 0.492 103 T N 0.545 115.043 114.554 -0.093 0.000 2.886 103 T HA 0.663 5.013 4.350 -0.000 0.000 0.292 103 T C -0.428 174.199 174.700 -0.122 0.000 1.012 103 T CA -0.705 61.384 62.100 -0.018 0.000 0.982 103 T CB 0.944 69.823 68.868 0.019 0.000 1.018 103 T HN 0.072 nan 8.240 nan 0.000 0.451 104 F N 0.833 120.750 119.950 -0.054 0.000 2.440 104 F HA 0.719 5.245 4.527 -0.000 0.000 0.328 104 F C 1.273 177.081 175.800 0.014 0.000 1.070 104 F CA -0.435 57.538 58.000 -0.045 0.000 1.011 104 F CB 1.352 40.290 39.000 -0.103 0.000 1.226 104 F HN 0.976 nan 8.300 nan 0.000 0.491 105 G N -0.074 108.877 108.800 0.252 0.000 2.562 105 G HA2 0.437 4.397 3.960 -0.000 0.000 0.275 105 G HA3 0.437 4.397 3.960 -0.000 0.000 0.275 105 G C 0.574 175.641 174.900 0.278 0.000 1.196 105 G CA -0.218 44.995 45.100 0.189 0.000 0.908 105 G HN 0.881 nan 8.290 nan 0.000 0.524 106 A N -0.887 122.050 122.820 0.195 0.000 2.121 106 A HA 0.473 4.793 4.320 -0.000 0.000 0.218 106 A C 1.534 179.238 177.584 0.200 0.000 1.154 106 A CA 1.586 53.738 52.037 0.192 0.000 0.679 106 A CB -0.927 18.144 19.000 0.119 0.000 0.795 106 A HN 2.584 nan 8.150 nan 0.000 0.458 107 G N -2.474 106.398 108.800 0.119 0.000 2.788 107 G HA2 0.083 4.043 3.960 -0.000 0.000 0.686 107 G HA3 0.083 4.043 3.960 -0.000 0.000 0.686 107 G C -0.474 174.374 174.900 -0.086 0.000 1.147 107 G CA -0.342 44.623 45.100 -0.226 0.000 0.755 107 G HN 0.604 nan 8.290 nan 0.000 0.634 108 T N 2.384 116.917 114.554 -0.035 0.000 2.770 108 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 108 T C 0.384 175.147 174.700 0.105 0.000 0.988 108 T CA -0.494 61.654 62.100 0.079 0.000 0.957 108 T CB 1.429 70.392 68.868 0.158 0.000 0.930 108 T HN 0.689 nan 8.240 nan 0.000 0.443 109 K N 3.922 124.370 120.400 0.079 0.000 2.262 109 K HA 0.415 4.735 4.320 -0.000 0.000 0.282 109 K C -0.852 175.834 176.600 0.142 0.000 1.066 109 K CA -0.742 55.608 56.287 0.104 0.000 0.901 109 K CB 0.439 32.980 32.500 0.067 0.000 1.089 109 K HN 0.339 nan 8.250 nan 0.000 0.476 110 L N 4.607 125.962 121.223 0.220 0.000 2.265 110 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 110 L C -0.897 176.070 176.870 0.160 0.000 1.033 110 L CA 0.275 55.223 54.840 0.181 0.000 0.814 110 L CB 1.090 43.288 42.059 0.233 0.000 1.203 110 L HN 0.690 nan 8.230 nan 0.000 0.423 111 E N 4.521 124.796 120.200 0.126 0.000 2.249 111 E HA 0.550 4.900 4.350 -0.000 0.000 0.263 111 E C -1.301 175.368 176.600 0.115 0.000 0.950 111 E CA -0.984 55.499 56.400 0.139 0.000 0.827 111 E CB 2.100 31.900 29.700 0.168 0.000 1.220 111 E HN 0.411 nan 8.360 nan 0.000 0.411 112 L N 1.424 122.719 121.223 0.120 0.000 2.342 112 L HA 0.470 4.809 4.340 -0.000 0.000 0.271 112 L C -0.356 176.586 176.870 0.119 0.000 1.008 112 L CA -0.650 54.235 54.840 0.074 0.000 0.818 112 L CB 1.760 43.824 42.059 0.009 0.000 1.296 112 L HN 0.452 nan 8.230 nan 0.000 0.427 113 K N 2.026 122.461 120.400 0.059 0.000 2.156 113 K HA 0.734 5.054 4.320 -0.000 0.000 0.250 113 K C -0.644 175.838 176.600 -0.198 0.000 0.955 113 K CA -0.621 55.705 56.287 0.064 0.000 0.855 113 K CB 2.506 35.070 32.500 0.106 0.000 1.101 113 K HN 0.614 nan 8.250 nan 0.000 0.434 114 R N -0.686 119.515 120.500 -0.499 0.000 2.907 114 R HA 0.599 4.939 4.340 -0.000 0.000 0.266 114 R C -1.519 174.550 176.300 -0.386 0.000 1.031 114 R CA -1.119 54.700 56.100 -0.469 0.000 0.904 114 R CB 0.435 30.399 30.300 -0.559 0.000 1.358 114 R HN 0.520 nan 8.270 nan 0.000 0.438 115 A N 1.032 123.722 122.820 -0.216 0.000 2.388 115 A HA 0.330 4.650 4.320 -0.000 0.000 0.257 115 A C -0.622 176.992 177.584 0.051 0.000 1.095 115 A CA -0.339 51.671 52.037 -0.045 0.000 0.791 115 A CB -0.061 18.930 19.000 -0.015 0.000 1.029 115 A HN 0.598 nan 8.150 nan 0.000 0.489 116 D N 0.134 120.663 120.400 0.216 0.000 2.346 116 D HA 0.464 5.104 4.640 -0.000 0.000 0.236 116 D C 0.140 176.610 176.300 0.283 0.000 1.259 116 D CA 1.529 55.756 54.000 0.378 0.000 0.898 116 D CB 0.622 41.598 40.800 0.293 0.000 1.178 116 D HN 0.878 nan 8.370 nan 0.000 0.457 117 A N -0.091 122.945 122.820 0.361 0.000 2.530 117 A HA 0.611 4.931 4.320 -0.000 0.000 0.297 117 A C -0.649 177.077 177.584 0.237 0.000 1.059 117 A CA -0.491 51.692 52.037 0.242 0.000 0.782 117 A CB 0.865 19.975 19.000 0.184 0.000 1.301 117 A HN 0.570 nan 8.150 nan 0.000 0.394 118 A N 3.828 126.751 122.820 0.171 0.000 2.445 118 A HA 0.689 5.009 4.320 -0.000 0.000 0.242 118 A C -2.091 175.535 177.584 0.069 0.000 1.075 118 A CA -0.895 51.208 52.037 0.109 0.000 0.777 118 A CB -0.357 18.702 19.000 0.097 0.000 1.013 118 A HN 0.604 nan 8.150 nan 0.000 0.493 119 P HA 0.251 nan 4.420 nan 0.000 0.282 119 P C -0.583 176.754 177.300 0.062 0.000 1.249 119 P CA -0.084 63.063 63.100 0.079 0.000 0.806 119 P CB 0.948 32.604 31.700 -0.072 0.000 0.984 120 T N 1.757 116.370 114.554 0.097 0.000 2.806 120 T HA 0.328 4.678 4.350 -0.000 0.000 0.290 120 T C 0.141 174.893 174.700 0.087 0.000 0.966 120 T CA -0.271 61.873 62.100 0.074 0.000 1.060 120 T CB 0.549 69.462 68.868 0.075 0.000 0.927 120 T HN 0.118 nan 8.240 nan 0.000 0.485 121 V N 3.180 123.129 119.914 0.058 0.000 2.555 121 V HA 0.621 4.741 4.120 -0.000 0.000 0.302 121 V C -0.164 175.969 176.094 0.065 0.000 1.038 121 V CA -0.699 61.636 62.300 0.058 0.000 0.887 121 V CB 2.027 33.843 31.823 -0.011 0.000 0.991 121 V HN 0.971 nan 8.190 nan 0.000 0.434 122 S N 4.713 120.492 115.700 0.131 0.000 2.571 122 S HA 0.684 5.154 4.470 -0.000 0.000 0.284 122 S C -0.704 173.893 174.600 -0.004 0.000 1.128 122 S CA -0.389 57.845 58.200 0.056 0.000 0.970 122 S CB 1.933 65.282 63.200 0.248 0.000 1.039 122 S HN 0.674 nan 8.310 nan 0.000 0.485 123 I N 2.675 123.103 120.570 -0.237 0.000 2.493 123 I HA 0.662 4.831 4.170 -0.000 0.000 0.298 123 I C -1.848 174.038 176.117 -0.386 0.000 0.998 123 I CA -1.019 60.234 61.300 -0.078 0.000 1.137 123 I CB 0.908 38.972 38.000 0.106 0.000 1.310 123 I HN 0.544 nan 8.210 nan 0.000 0.445 124 F N 7.626 127.651 119.950 0.125 0.000 2.507 124 F HA 0.530 5.057 4.527 -0.000 0.000 0.328 124 F C -2.210 173.590 175.800 -0.001 0.000 1.136 124 F CA -2.141 55.872 58.000 0.021 0.000 0.930 124 F CB 1.427 40.413 39.000 -0.023 0.000 1.166 124 F HN 0.248 nan 8.300 nan 0.000 0.436 125 P HA 0.243 nan 4.420 nan 0.000 0.274 125 P C -2.725 174.492 177.300 -0.137 0.000 1.246 125 P CA -1.684 61.270 63.100 -0.245 0.000 0.795 125 P CB 0.339 31.515 31.700 -0.873 0.000 1.006 126 P HA -0.001 nan 4.420 nan 0.000 0.266 126 P C 0.453 177.660 177.300 -0.154 0.000 1.195 126 P CA 0.449 63.383 63.100 -0.277 0.000 0.768 126 P CB 0.124 31.487 31.700 -0.561 0.000 0.838 127 S N 1.140 116.775 115.700 -0.108 0.000 2.634 127 S HA 0.152 4.622 4.470 -0.000 0.000 0.261 127 S C 1.264 175.832 174.600 -0.053 0.000 1.271 127 S CA -0.133 58.030 58.200 -0.062 0.000 0.985 127 S CB 0.392 63.564 63.200 -0.047 0.000 0.968 127 S HN 0.321 nan 8.310 nan 0.000 0.568 128 S N 0.699 116.381 115.700 -0.029 0.000 2.345 128 S HA -0.086 4.384 4.470 -0.000 0.000 0.220 128 S C 1.839 176.427 174.600 -0.020 0.000 1.031 128 S CA 1.197 59.387 58.200 -0.016 0.000 0.996 128 S CB -0.681 62.515 63.200 -0.007 0.000 0.882 128 S HN 0.804 nan 8.310 nan 0.000 0.445 129 E N 1.056 121.243 120.200 -0.022 0.000 2.086 129 E HA -0.296 4.054 4.350 -0.000 0.000 0.200 129 E C 2.298 178.881 176.600 -0.029 0.000 1.012 129 E CA 1.440 57.826 56.400 -0.022 0.000 0.812 129 E CB -0.206 29.481 29.700 -0.022 0.000 0.743 129 E HN 0.543 nan 8.360 nan 0.000 0.453 130 Q N 0.665 120.438 119.800 -0.044 0.000 2.079 130 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 130 Q C 2.217 178.186 176.000 -0.051 0.000 0.974 130 Q CA 0.917 56.687 55.803 -0.056 0.000 0.840 130 Q CB -0.014 28.673 28.738 -0.085 0.000 0.898 130 Q HN 0.297 nan 8.270 nan 0.000 0.430 131 L N 0.235 121.429 121.223 -0.048 0.000 2.450 131 L HA -0.107 4.233 4.340 -0.000 0.000 0.224 131 L C 1.724 178.592 176.870 -0.004 0.000 1.149 131 L CA 0.892 55.719 54.840 -0.023 0.000 0.816 131 L CB -0.117 41.943 42.059 0.002 0.000 0.932 131 L HN 0.228 nan 8.230 nan 0.000 0.449 132 T N -1.972 112.576 114.554 -0.009 0.000 3.148 132 T HA 0.006 4.356 4.350 -0.000 0.000 0.253 132 T C 1.489 176.185 174.700 -0.006 0.000 1.134 132 T CA 0.520 62.618 62.100 -0.004 0.000 1.051 132 T CB 0.143 69.007 68.868 -0.005 0.000 0.959 132 T HN 0.155 nan 8.240 nan 0.000 0.525 133 S N 0.156 115.849 115.700 -0.012 0.000 2.663 133 S HA 0.427 4.897 4.470 -0.000 0.000 0.243 133 S C 1.555 176.149 174.600 -0.011 0.000 1.009 133 S CA 0.019 58.211 58.200 -0.012 0.000 0.988 133 S CB 0.573 63.761 63.200 -0.019 0.000 0.896 133 S HN 0.598 nan 8.310 nan 0.000 0.502 134 G N 1.400 110.197 108.800 -0.005 0.000 2.168 134 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.257 134 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.257 134 G C 0.267 175.162 174.900 -0.008 0.000 0.997 134 G CA 0.038 45.139 45.100 0.002 0.000 0.708 134 G HN 0.822 nan 8.290 nan 0.000 0.520 135 G N -1.301 107.482 108.800 -0.029 0.000 2.454 135 G HA2 0.937 4.897 3.960 -0.000 0.000 0.329 135 G HA3 0.937 4.897 3.960 -0.000 0.000 0.329 135 G C -0.423 174.418 174.900 -0.099 0.000 1.177 135 G CA -0.152 44.916 45.100 -0.054 0.000 0.951 135 G HN 1.719 nan 8.290 nan 0.000 0.485 136 A N 0.447 123.176 122.820 -0.151 0.000 2.485 136 A HA 0.711 5.031 4.320 -0.000 0.000 0.285 136 A C -0.539 176.844 177.584 -0.335 0.000 1.045 136 A CA -0.454 51.397 52.037 -0.311 0.000 0.792 136 A CB 1.192 19.940 19.000 -0.419 0.000 1.307 136 A HN 0.890 nan 8.150 nan 0.000 0.406 137 S N 0.679 116.180 115.700 -0.331 0.000 2.521 137 S HA 0.671 5.141 4.470 -0.000 0.000 0.295 137 S C -0.464 173.968 174.600 -0.282 0.000 1.098 137 S CA -0.579 57.450 58.200 -0.284 0.000 0.999 137 S CB 1.793 64.878 63.200 -0.192 0.000 1.034 137 S HN 0.815 nan 8.310 nan 0.000 0.483 138 V N 3.287 123.031 119.914 -0.284 0.000 2.370 138 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 138 V C -0.170 175.925 176.094 0.002 0.000 1.023 138 V CA -0.637 61.598 62.300 -0.108 0.000 0.857 138 V CB 1.274 33.029 31.823 -0.114 0.000 0.985 138 V HN 0.674 nan 8.190 nan 0.000 0.443 139 V N 3.724 123.710 119.914 0.120 0.000 2.612 139 V HA 0.494 4.614 4.120 -0.000 0.000 0.301 139 V C -0.125 176.088 176.094 0.197 0.000 1.046 139 V CA -0.435 61.889 62.300 0.040 0.000 0.946 139 V CB 1.856 33.508 31.823 -0.285 0.000 1.003 139 V HN 1.010 nan 8.190 nan 0.000 0.459 140 c N 5.662 124.297 118.600 0.058 0.000 2.442 140 c HA 0.665 5.235 4.570 -0.000 0.000 0.335 140 c C -0.960 173.078 174.090 -0.085 0.000 1.134 140 c CA -0.743 55.607 56.329 0.035 0.000 1.344 140 c CB -0.394 42.071 42.510 -0.074 0.000 1.956 140 c HN 0.655 nan 8.230 nan 0.000 0.438 141 F N 5.974 126.051 119.950 0.211 0.000 2.408 141 F HA 0.621 5.148 4.527 -0.000 0.000 0.344 141 F C 0.349 176.199 175.800 0.083 0.000 1.112 141 F CA -0.878 57.201 58.000 0.132 0.000 1.096 141 F CB 1.212 40.316 39.000 0.173 0.000 1.129 141 F HN 0.343 nan 8.300 nan 0.000 0.486 142 L N 4.955 126.337 121.223 0.264 0.000 2.384 142 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 142 L C -0.726 176.347 176.870 0.338 0.000 1.024 142 L CA -0.611 54.340 54.840 0.185 0.000 0.899 142 L CB 0.454 42.518 42.059 0.008 0.000 1.243 142 L HN 0.513 nan 8.230 nan 0.000 0.449 143 N N 2.030 120.881 118.700 0.252 0.000 2.487 143 N HA 0.244 4.984 4.740 -0.000 0.000 0.292 143 N C -0.204 175.401 175.510 0.158 0.000 1.108 143 N CA -0.656 52.497 53.050 0.172 0.000 0.956 143 N CB 1.181 39.709 38.487 0.067 0.000 1.176 143 N HN 0.399 nan 8.380 nan 0.000 0.484 144 N N -0.146 118.558 118.700 0.007 0.000 2.614 144 N HA -0.215 4.525 4.740 -0.000 0.000 0.276 144 N C -1.290 174.261 175.510 0.069 0.000 1.119 144 N CA 0.708 53.738 53.050 -0.034 0.000 0.742 144 N CB -1.454 37.032 38.487 -0.002 0.000 0.900 144 N HN 0.476 nan 8.380 nan 0.000 0.549 145 F N -1.543 118.444 119.950 0.063 0.000 2.654 145 F HA 0.891 5.418 4.527 -0.000 0.000 0.334 145 F C -0.461 175.492 175.800 0.255 0.000 1.078 145 F CA -1.523 56.490 58.000 0.021 0.000 0.986 145 F CB 1.407 40.246 39.000 -0.268 0.000 1.362 145 F HN 0.053 nan 8.300 nan 0.000 0.498 146 Y N 1.082 121.652 120.300 0.451 0.000 2.521 146 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 146 Y C -3.061 173.187 175.900 0.581 0.000 1.176 146 Y CA -2.201 56.193 58.100 0.490 0.000 1.079 146 Y CB 1.991 40.614 38.460 0.271 0.000 1.341 146 Y HN 0.593 nan 8.280 nan 0.000 0.456 147 P HA 0.046 nan 4.420 nan 0.000 0.271 147 P C -0.378 176.972 177.300 0.084 0.000 1.244 147 P CA 0.149 62.845 63.100 -0.673 0.000 0.793 147 P CB 0.906 32.314 31.700 -0.488 0.000 0.984 148 K N -0.298 120.026 120.400 -0.127 0.000 2.283 148 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 148 K C -0.254 176.515 176.600 0.282 0.000 1.048 148 K CA 0.877 57.185 56.287 0.036 0.000 0.948 148 K CB -0.782 31.203 32.500 -0.858 0.000 0.742 148 K HN 0.332 nan 8.250 nan 0.000 0.458 149 D N 1.621 122.069 120.400 0.079 0.000 2.382 149 D HA 0.254 4.894 4.640 -0.000 0.000 0.259 149 D C -0.505 175.917 176.300 0.204 0.000 1.224 149 D CA 0.357 54.399 54.000 0.071 0.000 0.894 149 D CB 0.719 41.495 40.800 -0.042 0.000 1.127 149 D HN 0.224 nan 8.370 nan 0.000 0.487 150 I N 1.563 122.292 120.570 0.265 0.000 3.195 150 I HA 0.378 4.548 4.170 -0.000 0.000 0.313 150 I C -1.762 174.446 176.117 0.150 0.000 1.237 150 I CA -0.860 60.535 61.300 0.158 0.000 0.963 150 I CB 2.186 40.111 38.000 -0.126 0.000 1.278 150 I HN 0.255 nan 8.210 nan 0.000 0.460 151 N N 3.534 122.253 118.700 0.031 0.000 2.371 151 N HA 0.438 5.178 4.740 -0.000 0.000 0.291 151 N C -1.985 173.500 175.510 -0.042 0.000 1.053 151 N CA -0.250 52.821 53.050 0.035 0.000 0.870 151 N CB 2.436 40.940 38.487 0.028 0.000 1.503 151 N HN 0.294 nan 8.380 nan 0.000 0.485 152 V N 3.058 122.950 119.914 -0.037 0.000 2.435 152 V HA 0.446 4.565 4.120 -0.000 0.000 0.290 152 V C 0.216 176.246 176.094 -0.106 0.000 1.030 152 V CA -0.694 61.525 62.300 -0.135 0.000 0.881 152 V CB 1.570 33.276 31.823 -0.195 0.000 0.983 152 V HN 0.547 nan 8.190 nan 0.000 0.445 153 K N 3.796 124.086 120.400 -0.183 0.000 2.376 153 K HA 0.429 4.749 4.320 -0.000 0.000 0.257 153 K C -1.764 174.735 176.600 -0.167 0.000 0.939 153 K CA -0.555 55.676 56.287 -0.093 0.000 0.809 153 K CB 1.397 33.861 32.500 -0.060 0.000 1.121 153 K HN 0.651 nan 8.250 nan 0.000 0.425 154 W N 3.480 124.770 121.300 -0.017 0.000 2.469 154 W HA 0.396 5.056 4.660 -0.000 0.000 0.320 154 W C -0.257 176.234 176.519 -0.047 0.000 1.086 154 W CA -0.614 56.719 57.345 -0.019 0.000 1.211 154 W CB 1.586 31.046 29.460 0.001 0.000 1.298 154 W HN 0.272 nan 8.180 nan 0.000 0.525 155 K N 4.400 124.927 120.400 0.211 0.000 2.578 155 K HA 0.446 4.766 4.320 -0.000 0.000 0.250 155 K C -0.984 175.569 176.600 -0.078 0.000 0.955 155 K CA -0.710 55.598 56.287 0.035 0.000 0.825 155 K CB 1.807 34.291 32.500 -0.027 0.000 1.151 155 K HN 0.351 nan 8.250 nan 0.000 0.432 156 I N 2.707 123.155 120.570 -0.204 0.000 2.353 156 I HA 0.053 4.223 4.170 -0.000 0.000 0.293 156 I C 0.113 175.960 176.117 -0.450 0.000 0.992 156 I CA -0.259 60.739 61.300 -0.505 0.000 1.268 156 I CB 1.016 38.642 38.000 -0.624 0.000 1.387 156 I HN 0.658 nan 8.210 nan 0.000 0.478 157 D N 5.599 125.720 120.400 -0.465 0.000 2.713 157 D HA -0.225 4.415 4.640 -0.000 0.000 0.231 157 D C 1.179 177.379 176.300 -0.168 0.000 1.173 157 D CA 1.576 55.422 54.000 -0.256 0.000 0.628 157 D CB -0.685 40.027 40.800 -0.148 0.000 1.033 157 D HN 1.135 nan 8.370 nan 0.000 0.419 158 G N -1.694 107.009 108.800 -0.160 0.000 2.253 158 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 158 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 158 G C 0.433 175.281 174.900 -0.087 0.000 0.998 158 G CA 0.489 45.527 45.100 -0.103 0.000 0.621 158 G HN 0.556 nan 8.290 nan 0.000 0.524 159 S N 0.689 116.323 115.700 -0.110 0.000 2.508 159 S HA 0.545 5.015 4.470 -0.000 0.000 0.284 159 S C 0.196 174.755 174.600 -0.068 0.000 1.192 159 S CA -0.369 57.783 58.200 -0.081 0.000 1.070 159 S CB 2.213 65.363 63.200 -0.083 0.000 1.004 159 S HN 0.567 nan 8.310 nan 0.000 0.493 160 E N 0.932 121.114 120.200 -0.029 0.000 2.447 160 E HA 0.168 4.518 4.350 -0.000 0.000 0.259 160 E C -0.156 176.451 176.600 0.011 0.000 1.196 160 E CA -0.041 56.363 56.400 0.006 0.000 0.995 160 E CB 0.444 30.153 29.700 0.014 0.000 0.974 160 E HN 0.338 nan 8.360 nan 0.000 0.465 161 R N 1.263 121.798 120.500 0.058 0.000 2.518 161 R HA 0.093 4.433 4.340 -0.000 0.000 0.287 161 R C -0.251 176.093 176.300 0.074 0.000 1.135 161 R CA -0.277 55.850 56.100 0.046 0.000 0.967 161 R CB 0.801 31.117 30.300 0.026 0.000 1.212 161 R HN 0.543 nan 8.270 nan 0.000 0.422 162 Q N 1.471 121.300 119.800 0.048 0.000 2.084 162 Q HA 0.155 4.495 4.340 -0.000 0.000 0.194 162 Q C -0.232 175.792 176.000 0.039 0.000 0.969 162 Q CA 0.979 56.815 55.803 0.055 0.000 0.829 162 Q CB -0.058 28.704 28.738 0.041 0.000 0.904 162 Q HN 0.513 nan 8.270 nan 0.000 0.464 163 N N -0.027 118.684 118.700 0.018 0.000 2.525 163 N HA 0.366 5.106 4.740 -0.000 0.000 0.271 163 N C 0.643 176.139 175.510 -0.023 0.000 1.194 163 N CA 0.988 54.041 53.050 0.005 0.000 0.964 163 N CB 0.819 39.310 38.487 0.005 0.000 1.126 163 N HN 0.382 nan 8.380 nan 0.000 0.452 164 G N -0.978 107.803 108.800 -0.031 0.000 2.176 164 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 164 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 164 G C -0.339 174.489 174.900 -0.120 0.000 0.986 164 G CA 0.187 45.244 45.100 -0.072 0.000 0.643 164 G HN 0.681 nan 8.290 nan 0.000 0.522 165 V N 1.190 121.057 119.914 -0.078 0.000 2.417 165 V HA 0.841 4.961 4.120 -0.000 0.000 0.291 165 V C -0.013 176.098 176.094 0.029 0.000 1.024 165 V CA -0.874 61.383 62.300 -0.071 0.000 0.861 165 V CB 1.583 33.405 31.823 -0.002 0.000 0.985 165 V HN 0.624 nan 8.190 nan 0.000 0.436 166 L N 7.213 128.453 121.223 0.029 0.000 2.333 166 L HA 0.692 5.032 4.340 -0.000 0.000 0.280 166 L C -0.708 176.215 176.870 0.089 0.000 1.004 166 L CA -0.448 54.429 54.840 0.062 0.000 0.820 166 L CB 1.565 43.643 42.059 0.031 0.000 1.247 166 L HN 0.711 nan 8.230 nan 0.000 0.416 167 N N 2.599 121.374 118.700 0.125 0.000 2.319 167 N HA 0.449 5.188 4.740 -0.000 0.000 0.305 167 N C -1.451 174.151 175.510 0.153 0.000 1.103 167 N CA -0.472 52.629 53.050 0.085 0.000 0.815 167 N CB 2.182 40.714 38.487 0.076 0.000 1.288 167 N HN 0.464 nan 8.380 nan 0.000 0.493 168 S N 0.893 116.618 115.700 0.041 0.000 2.575 168 S HA 0.495 4.965 4.470 -0.000 0.000 0.278 168 S C -1.649 173.020 174.600 0.116 0.000 1.139 168 S CA -0.750 57.562 58.200 0.186 0.000 0.954 168 S CB 0.781 64.066 63.200 0.140 0.000 1.054 168 S HN 0.427 nan 8.310 nan 0.000 0.483 169 W N 3.660 125.035 121.300 0.126 0.000 2.520 169 W HA 0.348 5.008 4.660 -0.000 0.000 0.323 169 W C 0.831 177.426 176.519 0.127 0.000 1.062 169 W CA -0.686 56.746 57.345 0.145 0.000 1.215 169 W CB 1.972 31.502 29.460 0.115 0.000 1.340 169 W HN 0.818 nan 8.180 nan 0.000 0.516 170 T N -0.992 113.746 114.554 0.307 0.000 2.810 170 T HA 0.201 4.551 4.350 -0.000 0.000 0.277 170 T C 0.140 175.008 174.700 0.280 0.000 0.973 170 T CA -0.624 61.605 62.100 0.214 0.000 0.949 170 T CB 1.393 70.325 68.868 0.106 0.000 1.075 170 T HN 0.233 nan 8.240 nan 0.000 0.537 171 D N 0.245 120.755 120.400 0.184 0.000 2.383 171 D HA 0.130 4.770 4.640 -0.000 0.000 0.248 171 D C 0.215 176.571 176.300 0.092 0.000 1.170 171 D CA -0.285 53.830 54.000 0.191 0.000 0.977 171 D CB 0.634 41.500 40.800 0.110 0.000 1.120 171 D HN 0.650 nan 8.370 nan 0.000 0.481 172 Q N 1.081 120.884 119.800 0.005 0.000 2.263 172 Q HA -0.061 4.279 4.340 -0.000 0.000 0.289 172 Q C -0.177 175.694 176.000 -0.215 0.000 1.061 172 Q CA 0.041 55.608 55.803 -0.394 0.000 0.927 172 Q CB 0.500 29.066 28.738 -0.287 0.000 1.154 172 Q HN 0.261 nan 8.270 nan 0.000 0.378 173 D N 1.863 122.109 120.400 -0.256 0.000 2.493 173 D HA -0.083 4.557 4.640 -0.000 0.000 0.240 173 D C 0.597 176.834 176.300 -0.105 0.000 1.142 173 D CA 0.517 54.430 54.000 -0.145 0.000 0.872 173 D CB 0.950 41.662 40.800 -0.147 0.000 1.173 173 D HN 0.725 nan 8.370 nan 0.000 0.467 174 S N 3.520 119.184 115.700 -0.060 0.000 2.515 174 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 174 S C 1.348 175.928 174.600 -0.034 0.000 0.987 174 S CA 0.436 58.616 58.200 -0.033 0.000 0.936 174 S CB 0.391 63.583 63.200 -0.013 0.000 0.766 174 S HN 0.336 nan 8.310 nan 0.000 0.528 175 K N 1.731 122.102 120.400 -0.048 0.000 2.273 175 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 175 K C 0.936 177.503 176.600 -0.055 0.000 1.072 175 K CA 1.474 57.736 56.287 -0.042 0.000 0.953 175 K CB -0.302 32.177 32.500 -0.035 0.000 1.043 175 K HN 0.604 nan 8.250 nan 0.000 0.477 176 D N -0.945 119.411 120.400 -0.073 0.000 2.395 176 D HA 0.095 4.735 4.640 -0.000 0.000 0.213 176 D C -0.184 176.044 176.300 -0.119 0.000 1.110 176 D CA 0.055 54.006 54.000 -0.083 0.000 0.835 176 D CB 0.373 41.133 40.800 -0.068 0.000 0.965 176 D HN -0.078 nan 8.370 nan 0.000 0.505 177 S N -0.994 114.622 115.700 -0.140 0.000 3.358 177 S HA -0.210 4.260 4.470 -0.000 0.000 0.309 177 S C 0.719 175.174 174.600 -0.241 0.000 1.247 177 S CA 1.189 59.276 58.200 -0.189 0.000 0.961 177 S CB -2.588 60.511 63.200 -0.168 0.000 1.074 177 S HN 0.845 nan 8.310 nan 0.000 0.625 178 T N -1.537 112.881 114.554 -0.227 0.000 2.852 178 T HA 0.733 5.083 4.350 -0.000 0.000 0.281 178 T C -0.199 174.208 174.700 -0.489 0.000 0.993 178 T CA -0.565 61.421 62.100 -0.189 0.000 0.933 178 T CB 0.840 69.647 68.868 -0.102 0.000 1.187 178 T HN 0.185 nan 8.240 nan 0.000 0.559 179 Y N -1.098 119.008 120.300 -0.323 0.000 2.562 179 Y HA 0.651 5.201 4.550 -0.000 0.000 0.343 179 Y C 0.396 175.781 175.900 -0.859 0.000 1.025 179 Y CA -0.875 56.952 58.100 -0.454 0.000 1.082 179 Y CB 2.695 40.936 38.460 -0.366 0.000 1.264 179 Y HN 0.730 nan 8.280 nan 0.000 0.478 180 S N 2.577 118.101 115.700 -0.293 0.000 2.570 180 S HA 0.671 5.141 4.470 -0.000 0.000 0.286 180 S C -1.451 173.167 174.600 0.031 0.000 1.099 180 S CA -0.802 57.301 58.200 -0.161 0.000 0.913 180 S CB 1.753 64.921 63.200 -0.053 0.000 1.085 180 S HN 0.567 nan 8.310 nan 0.000 0.480 181 M N 2.723 122.418 119.600 0.159 0.000 2.271 181 M HA 0.432 4.912 4.480 -0.000 0.000 0.285 181 M C -1.265 175.011 176.300 -0.041 0.000 1.059 181 M CA -0.328 54.885 55.300 -0.145 0.000 0.940 181 M CB 1.890 34.168 32.600 -0.538 0.000 1.636 181 M HN 0.668 nan 8.290 nan 0.000 0.460 182 S N 2.487 118.165 115.700 -0.038 0.000 2.525 182 S HA 0.689 5.159 4.470 -0.000 0.000 0.290 182 S C -0.906 173.666 174.600 -0.046 0.000 1.152 182 S CA -0.263 57.983 58.200 0.075 0.000 1.072 182 S CB 1.200 64.517 63.200 0.195 0.000 1.027 182 S HN 0.726 nan 8.310 nan 0.000 0.500 183 S N 2.794 118.489 115.700 -0.007 0.000 2.614 183 S HA 0.664 5.134 4.470 -0.000 0.000 0.288 183 S C -1.184 173.562 174.600 0.244 0.000 1.137 183 S CA -0.484 57.786 58.200 0.117 0.000 0.992 183 S CB 1.229 64.517 63.200 0.147 0.000 1.026 183 S HN 0.757 nan 8.310 nan 0.000 0.486 184 T N 4.634 119.279 114.554 0.152 0.000 2.841 184 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 184 T C -1.151 173.416 174.700 -0.223 0.000 1.000 184 T CA -0.475 61.624 62.100 -0.001 0.000 0.977 184 T CB 1.323 70.152 68.868 -0.065 0.000 0.979 184 T HN 0.532 nan 8.240 nan 0.000 0.446 185 L N 3.477 124.349 121.223 -0.586 0.000 2.294 185 L HA 0.586 4.926 4.340 -0.000 0.000 0.283 185 L C -0.436 176.170 176.870 -0.441 0.000 1.015 185 L CA 0.102 54.471 54.840 -0.784 0.000 0.831 185 L CB 0.995 42.125 42.059 -1.548 0.000 1.217 185 L HN 0.618 nan 8.230 nan 0.000 0.420 186 T N 6.422 120.811 114.554 -0.276 0.000 2.771 186 T HA 0.670 5.020 4.350 -0.000 0.000 0.281 186 T C 0.050 174.676 174.700 -0.125 0.000 0.982 186 T CA -0.266 61.723 62.100 -0.185 0.000 0.978 186 T CB 0.921 69.712 68.868 -0.128 0.000 0.930 186 T HN 0.482 nan 8.240 nan 0.000 0.447 187 L N 1.533 122.695 121.223 -0.101 0.000 2.348 187 L HA 0.744 5.084 4.340 -0.000 0.000 0.258 187 L C 0.509 177.371 176.870 -0.012 0.000 1.208 187 L CA -1.310 53.516 54.840 -0.023 0.000 1.241 187 L CB 1.282 43.376 42.059 0.057 0.000 1.742 187 L HN 0.611 nan 8.230 nan 0.000 0.544 188 T N -3.614 110.963 114.554 0.040 0.000 2.918 188 T HA 0.283 4.633 4.350 -0.000 0.000 0.286 188 T C 0.476 175.226 174.700 0.082 0.000 1.026 188 T CA -0.756 61.367 62.100 0.038 0.000 1.031 188 T CB 2.123 71.015 68.868 0.039 0.000 1.046 188 T HN 0.604 nan 8.240 nan 0.000 0.479 189 K N 0.719 121.157 120.400 0.064 0.000 2.059 189 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 189 K C 1.245 177.927 176.600 0.138 0.000 1.050 189 K CA 2.218 58.572 56.287 0.111 0.000 0.927 189 K CB -0.331 32.209 32.500 0.067 0.000 0.714 189 K HN 0.643 nan 8.250 nan 0.000 0.447 190 D N 0.314 120.765 120.400 0.084 0.000 2.104 190 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 190 D C 1.886 178.230 176.300 0.073 0.000 0.994 190 D CA 1.413 55.450 54.000 0.062 0.000 0.830 190 D CB -0.222 40.600 40.800 0.037 0.000 0.959 190 D HN 0.378 nan 8.370 nan 0.000 0.452 191 E N 0.017 120.280 120.200 0.104 0.000 2.017 191 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 191 E C 2.133 178.871 176.600 0.230 0.000 0.997 191 E CA 0.965 57.448 56.400 0.138 0.000 0.804 191 E CB -0.762 29.027 29.700 0.150 0.000 0.757 191 E HN 0.350 nan 8.360 nan 0.000 0.448 192 Y N 1.444 121.827 120.300 0.139 0.000 2.241 192 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 192 Y C 1.536 177.563 175.900 0.212 0.000 1.166 192 Y CA 2.236 60.451 58.100 0.192 0.000 1.203 192 Y CB -0.070 38.403 38.460 0.022 0.000 0.977 192 Y HN 0.201 nan 8.280 nan 0.000 0.529 193 E N -0.345 119.865 120.200 0.018 0.000 2.481 193 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 193 E C 1.153 177.698 176.600 -0.092 0.000 1.047 193 E CA 0.073 56.422 56.400 -0.085 0.000 0.867 193 E CB 0.046 29.745 29.700 -0.002 0.000 0.858 193 E HN 0.481 nan 8.360 nan 0.000 0.513 194 R N 0.719 121.149 120.500 -0.116 0.000 2.568 194 R HA 0.169 4.509 4.340 -0.000 0.000 0.288 194 R C -0.140 175.809 176.300 -0.586 0.000 1.077 194 R CA 0.133 56.058 56.100 -0.292 0.000 1.102 194 R CB 0.224 30.335 30.300 -0.315 0.000 1.278 194 R HN 0.075 nan 8.270 nan 0.000 0.560 195 H N -2.112 116.929 119.070 -0.049 0.000 2.990 195 H HA 0.145 4.701 4.556 -0.000 0.000 0.336 195 H C -0.234 175.037 175.328 -0.095 0.000 1.306 195 H CA -0.778 55.209 56.048 -0.102 0.000 1.118 195 H CB 1.733 31.392 29.762 -0.172 0.000 1.856 195 H HN -0.127 nan 8.280 nan 0.000 0.538 196 N N -0.310 118.391 118.700 0.000 0.000 2.594 196 N HA -0.042 4.698 4.740 -0.000 0.000 0.237 196 N C -0.415 175.074 175.510 -0.036 0.000 1.057 196 N CA 0.546 53.600 53.050 0.005 0.000 0.883 196 N CB 0.708 39.194 38.487 -0.003 0.000 1.538 196 N HN 0.431 nan 8.380 nan 0.000 0.451 197 S N -0.239 115.327 115.700 -0.224 0.000 2.433 197 S HA 0.474 4.944 4.470 -0.000 0.000 0.310 197 S C -1.260 173.024 174.600 -0.527 0.000 1.097 197 S CA -0.653 57.385 58.200 -0.270 0.000 1.103 197 S CB 0.497 63.596 63.200 -0.170 0.000 0.992 197 S HN 0.190 nan 8.310 nan 0.000 0.469 198 Y N 1.743 121.783 120.300 -0.434 0.000 2.341 198 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 198 Y C 0.759 176.523 175.900 -0.227 0.000 0.965 198 Y CA -0.495 57.428 58.100 -0.296 0.000 1.108 198 Y CB 2.398 40.640 38.460 -0.364 0.000 1.180 198 Y HN 0.912 nan 8.280 nan 0.000 0.458 199 T N 0.153 114.752 114.554 0.075 0.000 2.916 199 T HA 0.700 5.050 4.350 -0.000 0.000 0.305 199 T C -0.963 173.661 174.700 -0.126 0.000 1.119 199 T CA -0.864 61.225 62.100 -0.019 0.000 1.008 199 T CB 0.670 69.496 68.868 -0.072 0.000 1.129 199 T HN 0.811 nan 8.240 nan 0.000 0.480 200 c N 1.713 120.093 118.600 -0.367 0.000 2.408 200 c HA 0.855 5.425 4.570 -0.000 0.000 0.321 200 c C -0.378 173.472 174.090 -0.401 0.000 1.245 200 c CA -0.863 55.031 56.329 -0.725 0.000 1.523 200 c CB 0.278 42.028 42.510 -1.267 0.000 2.178 200 c HN 1.008 nan 8.230 nan 0.000 0.488 201 E N 1.514 121.508 120.200 -0.342 0.000 2.155 201 E HA 0.583 4.932 4.350 -0.000 0.000 0.264 201 E C -0.478 176.001 176.600 -0.201 0.000 0.886 201 E CA -0.240 56.035 56.400 -0.209 0.000 0.752 201 E CB 1.998 31.614 29.700 -0.139 0.000 1.133 201 E HN 0.934 nan 8.360 nan 0.000 0.414 202 A N 2.970 125.688 122.820 -0.169 0.000 2.276 202 A HA 0.477 4.797 4.320 -0.000 0.000 0.316 202 A C -0.251 177.275 177.584 -0.096 0.000 1.229 202 A CA -0.444 51.499 52.037 -0.157 0.000 0.851 202 A CB 0.843 19.735 19.000 -0.181 0.000 1.165 202 A HN 0.474 nan 8.150 nan 0.000 0.513 203 T N 3.436 117.947 114.554 -0.072 0.000 2.791 203 T HA 0.471 4.821 4.350 -0.000 0.000 0.288 203 T C -0.615 174.096 174.700 0.019 0.000 0.999 203 T CA -0.124 61.960 62.100 -0.026 0.000 0.952 203 T CB 0.178 69.029 68.868 -0.028 0.000 0.938 203 T HN 0.747 nan 8.240 nan 0.000 0.444 204 H N 1.967 120.984 119.070 -0.088 0.000 2.865 204 H HA 0.374 4.929 4.556 -0.000 0.000 0.372 204 H C 0.664 175.975 175.328 -0.027 0.000 1.173 204 H CA -0.783 55.217 56.048 -0.080 0.000 1.147 204 H CB 1.741 31.428 29.762 -0.125 0.000 1.805 204 H HN 0.418 nan 8.280 nan 0.000 0.553 205 K N 0.184 120.226 120.400 -0.596 0.000 2.034 205 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 205 K C 1.526 178.049 176.600 -0.128 0.000 1.051 205 K CA 2.360 58.449 56.287 -0.331 0.000 0.931 205 K CB -0.615 31.665 32.500 -0.367 0.000 0.715 205 K HN 0.715 nan 8.250 nan 0.000 0.446 206 T N -0.871 113.664 114.554 -0.031 0.000 3.398 206 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 206 T C 0.440 175.193 174.700 0.088 0.000 1.216 206 T CA 0.542 62.718 62.100 0.126 0.000 1.018 206 T CB -0.296 68.751 68.868 0.298 0.000 0.887 206 T HN 0.130 nan 8.240 nan 0.000 0.586 207 S N -1.348 114.378 115.700 0.042 0.000 2.622 207 S HA 0.426 4.896 4.470 -0.000 0.000 0.275 207 S C 0.790 175.394 174.600 0.007 0.000 1.112 207 S CA -0.063 58.155 58.200 0.029 0.000 0.837 207 S CB 0.886 64.110 63.200 0.040 0.000 1.082 207 S HN 0.426 nan 8.310 nan 0.000 0.456 208 T N 0.174 114.730 114.554 0.004 0.000 2.953 208 T HA 0.244 4.594 4.350 -0.000 0.000 0.247 208 T C 0.969 175.665 174.700 -0.007 0.000 1.029 208 T CA 0.872 62.969 62.100 -0.004 0.000 1.144 208 T CB -0.693 68.173 68.868 -0.003 0.000 0.870 208 T HN 1.013 nan 8.240 nan 0.000 0.446 209 S N 3.684 119.381 115.700 -0.004 0.000 2.537 209 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 209 S C -2.510 172.083 174.600 -0.011 0.000 1.272 209 S CA -1.452 56.742 58.200 -0.009 0.000 1.050 209 S CB 0.973 64.168 63.200 -0.008 0.000 0.961 209 S HN 0.328 nan 8.310 nan 0.000 0.496 210 P HA 0.356 nan 4.420 nan 0.000 0.276 210 P C -0.797 176.480 177.300 -0.037 0.000 1.261 210 P CA -0.679 62.401 63.100 -0.034 0.000 0.800 210 P CB 0.488 32.159 31.700 -0.049 0.000 1.066 211 I N 1.598 122.139 120.570 -0.049 0.000 2.315 211 I HA 0.182 4.351 4.170 -0.000 0.000 0.291 211 I C 0.486 176.558 176.117 -0.074 0.000 1.006 211 I CA -0.723 60.548 61.300 -0.049 0.000 1.265 211 I CB 0.970 38.944 38.000 -0.044 0.000 1.387 211 I HN 0.141 nan 8.210 nan 0.000 0.475 212 V N 4.794 124.670 119.914 -0.063 0.000 2.448 212 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 212 V C -0.499 175.558 176.094 -0.062 0.000 1.025 212 V CA -0.642 61.611 62.300 -0.079 0.000 0.859 212 V CB 1.843 33.625 31.823 -0.069 0.000 0.988 212 V HN 0.614 nan 8.190 nan 0.000 0.431 213 K N 3.494 123.848 120.400 -0.076 0.000 2.259 213 K HA 0.915 5.235 4.320 -0.000 0.000 0.252 213 K C -0.283 176.305 176.600 -0.020 0.000 0.936 213 K CA 0.107 56.370 56.287 -0.040 0.000 0.810 213 K CB 2.243 34.716 32.500 -0.045 0.000 1.143 213 K HN 1.273 nan 8.250 nan 0.000 0.427 214 S N 0.310 116.033 115.700 0.038 0.000 2.683 214 S HA 0.816 5.286 4.470 -0.000 0.000 0.269 214 S C -1.494 173.220 174.600 0.190 0.000 1.165 214 S CA -1.072 57.160 58.200 0.052 0.000 0.840 214 S CB 0.744 63.923 63.200 -0.035 0.000 1.169 214 S HN 0.586 nan 8.310 nan 0.000 0.490 215 F N -1.093 118.919 119.950 0.104 0.000 2.741 215 F HA 0.728 5.255 4.527 -0.000 0.000 0.311 215 F C -2.036 173.845 175.800 0.134 0.000 1.149 215 F CA -1.097 56.961 58.000 0.097 0.000 0.930 215 F CB 0.890 39.944 39.000 0.090 0.000 1.312 215 F HN 0.668 nan 8.300 nan 0.000 0.450 216 N N 1.331 120.266 118.700 0.392 0.000 2.483 216 N HA 0.356 5.096 4.740 -0.000 0.000 0.267 216 N C 0.340 176.064 175.510 0.357 0.000 0.998 216 N CA -0.936 52.266 53.050 0.254 0.000 0.918 216 N CB 2.202 40.766 38.487 0.129 0.000 1.215 216 N HN 0.725 nan 8.380 nan 0.000 0.500 217 R N 2.534 123.267 120.500 0.388 0.000 2.185 217 R HA -0.248 4.092 4.340 -0.000 0.000 0.247 217 R C 1.368 177.758 176.300 0.151 0.000 1.159 217 R CA 2.115 58.394 56.100 0.297 0.000 0.988 217 R CB -0.187 30.202 30.300 0.148 0.000 0.871 217 R HN 0.741 nan 8.270 nan 0.000 0.458 218 N N -0.718 118.049 118.700 0.113 0.000 2.459 218 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 218 N C 0.338 175.889 175.510 0.068 0.000 1.046 218 N CA 0.531 53.622 53.050 0.069 0.000 0.904 218 N CB 0.073 38.588 38.487 0.047 0.000 0.964 218 N HN 0.305 nan 8.380 nan 0.000 0.444 219 E N 0.225 120.479 120.200 0.092 0.000 2.349 219 E HA 0.169 4.519 4.350 -0.000 0.000 0.201 219 E C -0.580 176.057 176.600 0.062 0.000 1.087 219 E CA -0.499 55.945 56.400 0.073 0.000 1.128 219 E CB 0.278 30.027 29.700 0.082 0.000 1.188 219 E HN 0.386 nan 8.360 nan 0.000 0.445 220 C N 0.000 119.334 119.300 0.056 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.037 59.018 0.031 0.000 1.963 220 C CB 0.000 27.758 27.740 0.030 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568