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 1cmn_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT AVALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.605 177.584 0.035 0.000 1.274 5 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 5 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 6 P HA 0.451 nan 4.420 nan 0.000 0.274 6 P C 0.052 177.482 177.300 0.217 0.000 1.237 6 P CA -0.030 63.166 63.100 0.161 0.000 0.793 6 P CB 0.922 32.749 31.700 0.213 0.000 0.977 7 S N 0.911 116.732 115.700 0.200 0.000 2.562 7 S HA 0.344 4.813 4.470 -0.003 0.000 0.281 7 S C -0.303 174.440 174.600 0.238 0.000 1.333 7 S CA 0.069 58.374 58.200 0.176 0.000 1.052 7 S CB -0.376 62.894 63.200 0.118 0.000 0.884 7 S HN 0.467 nan 8.310 nan 0.000 0.506 8 F N 4.167 124.081 119.950 -0.061 0.000 2.588 8 F HA 0.528 5.054 4.527 -0.002 0.000 0.310 8 F C -2.420 173.298 175.800 -0.136 0.000 1.082 8 F CA -2.126 55.711 58.000 -0.271 0.000 0.929 8 F CB 1.564 40.299 39.000 -0.441 0.000 1.254 8 F HN 0.346 nan 8.300 nan 0.000 0.455 9 P HA 0.117 nan 4.420 nan 0.000 0.270 9 P C -0.862 175.906 177.300 -0.887 0.000 1.223 9 P CA 0.163 62.184 63.100 -1.799 0.000 0.785 9 P CB 0.518 31.588 31.700 -1.050 0.000 0.923 10 F N -0.618 118.903 119.950 -0.715 0.000 2.368 10 F HA 0.303 4.828 4.527 -0.003 0.000 0.315 10 F C 1.452 177.087 175.800 -0.275 0.000 1.145 10 F CA -0.509 57.289 58.000 -0.337 0.000 1.095 10 F CB -0.047 38.760 39.000 -0.322 0.000 1.286 10 F HN 0.141 nan 8.300 nan 0.000 0.530 11 S N 0.460 116.174 115.700 0.024 0.000 2.565 11 S HA 0.469 4.937 4.470 -0.003 0.000 0.290 11 S C -0.122 174.447 174.600 -0.052 0.000 1.150 11 S CA -0.909 57.269 58.200 -0.037 0.000 1.058 11 S CB 0.980 64.157 63.200 -0.038 0.000 1.032 11 S HN 0.352 nan 8.310 nan 0.000 0.510 12 R N 1.124 121.594 120.500 -0.050 0.000 2.679 12 R HA 0.125 4.463 4.340 -0.003 0.000 0.268 12 R C 1.274 177.529 176.300 -0.073 0.000 1.044 12 R CA 0.074 56.140 56.100 -0.056 0.000 1.105 12 R CB 0.112 30.377 30.300 -0.058 0.000 0.989 12 R HN 0.763 nan 8.270 nan 0.000 0.447 13 A N 1.638 124.411 122.820 -0.078 0.000 2.070 13 A HA -0.103 4.216 4.320 -0.003 0.000 0.220 13 A C 0.665 178.206 177.584 -0.072 0.000 1.159 13 A CA 1.641 53.632 52.037 -0.077 0.000 0.656 13 A CB -0.151 18.808 19.000 -0.069 0.000 0.800 13 A HN 0.830 nan 8.150 nan 0.000 0.453 14 S N -5.494 110.151 115.700 -0.092 0.000 2.643 14 S HA 0.468 4.936 4.470 -0.003 0.000 0.266 14 S C 1.031 175.501 174.600 -0.217 0.000 1.130 14 S CA 0.227 58.358 58.200 -0.115 0.000 0.817 14 S CB 0.406 63.551 63.200 -0.091 0.000 1.107 14 S HN 1.126 nan 8.310 nan 0.000 0.471 15 G N 1.381 109.985 108.800 -0.326 0.000 2.681 15 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.220 15 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.220 15 G C -0.683 173.583 174.900 -1.058 0.000 1.210 15 G CA 1.820 46.438 45.100 -0.803 0.000 0.783 15 G HN 0.750 nan 8.290 nan 0.000 0.609 16 P HA 0.246 nan 4.420 nan 0.000 0.262 16 P C -0.024 177.264 177.300 -0.019 0.000 1.304 16 P CA 0.185 63.106 63.100 -0.299 0.000 0.859 16 P CB 0.504 32.183 31.700 -0.035 0.000 1.310 17 E N 1.379 121.517 120.200 -0.104 0.000 2.212 17 E HA 0.394 4.742 4.350 -0.003 0.000 0.270 17 E C -2.441 174.129 176.600 -0.050 0.000 0.956 17 E CA -2.541 53.821 56.400 -0.064 0.000 0.825 17 E CB 1.522 31.188 29.700 -0.056 0.000 1.167 17 E HN 0.107 nan 8.360 nan 0.000 0.400 18 P HA 0.224 nan 4.420 nan 0.000 0.276 18 P C -2.674 174.633 177.300 0.010 0.000 1.261 18 P CA -1.845 61.280 63.100 0.040 0.000 0.800 18 P CB -0.310 31.450 31.700 0.099 0.000 1.066 19 P HA -0.002 nan 4.420 nan 0.000 0.266 19 P C 0.558 177.733 177.300 -0.209 0.000 1.195 19 P CA 0.457 63.451 63.100 -0.176 0.000 0.768 19 P CB 0.021 31.520 31.700 -0.335 0.000 0.838 20 A N 3.252 125.945 122.820 -0.212 0.000 2.066 20 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 20 A C 1.787 179.239 177.584 -0.219 0.000 1.157 20 A CA 1.293 53.231 52.037 -0.165 0.000 0.670 20 A CB -0.837 18.079 19.000 -0.139 0.000 0.804 20 A HN 0.514 nan 8.150 nan 0.000 0.453 21 E N -0.419 119.520 120.200 -0.435 0.000 2.110 21 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 21 E C 1.405 177.904 176.600 -0.168 0.000 0.988 21 E CA 1.315 57.421 56.400 -0.490 0.000 0.804 21 E CB -0.410 28.578 29.700 -1.187 0.000 0.745 21 E HN 0.634 nan 8.360 nan 0.000 0.458 22 F N 0.929 120.902 119.950 0.038 0.000 2.091 22 F HA -0.206 4.319 4.527 -0.003 0.000 0.299 22 F C 2.380 178.210 175.800 0.049 0.000 1.103 22 F CA 1.071 59.130 58.000 0.099 0.000 1.228 22 F CB -1.340 37.736 39.000 0.127 0.000 0.984 22 F HN 0.045 nan 8.300 nan 0.000 0.477 23 A N -0.189 122.756 122.820 0.208 0.000 1.908 23 A HA -0.247 4.072 4.320 -0.003 0.000 0.218 23 A C 2.266 179.897 177.584 0.079 0.000 1.181 23 A CA 2.017 54.124 52.037 0.117 0.000 0.627 23 A CB -0.750 18.291 19.000 0.068 0.000 0.818 23 A HN 0.370 nan 8.150 nan 0.000 0.445 24 K N -0.547 119.882 120.400 0.048 0.000 2.057 24 K HA 0.022 4.341 4.320 -0.003 0.000 0.206 24 K C 1.848 178.478 176.600 0.050 0.000 1.050 24 K CA 1.265 57.566 56.287 0.024 0.000 0.935 24 K CB -0.314 32.173 32.500 -0.020 0.000 0.715 24 K HN 0.469 nan 8.250 nan 0.000 0.439 25 L N 0.435 121.713 121.223 0.091 0.000 2.056 25 L HA -0.147 4.192 4.340 -0.003 0.000 0.207 25 L C 2.436 179.368 176.870 0.103 0.000 1.078 25 L CA 1.161 56.072 54.840 0.118 0.000 0.749 25 L CB -0.290 41.892 42.059 0.206 0.000 0.901 25 L HN 0.136 nan 8.230 nan 0.000 0.433 26 R N -0.230 120.336 120.500 0.110 0.000 2.120 26 R HA -0.138 4.200 4.340 -0.003 0.000 0.234 26 R C 2.269 178.599 176.300 0.050 0.000 1.123 26 R CA 1.337 57.483 56.100 0.077 0.000 0.975 26 R CB -0.312 30.035 30.300 0.079 0.000 0.866 26 R HN 0.368 nan 8.270 nan 0.000 0.446 27 A N -0.011 122.837 122.820 0.047 0.000 1.935 27 A HA -0.071 4.247 4.320 -0.003 0.000 0.214 27 A C 1.979 179.577 177.584 0.024 0.000 1.178 27 A CA 1.535 53.589 52.037 0.029 0.000 0.640 27 A CB -0.002 19.013 19.000 0.025 0.000 0.825 27 A HN 0.431 nan 8.150 nan 0.000 0.447 28 T N -5.331 109.241 114.554 0.031 0.000 2.975 28 T HA 0.252 4.600 4.350 -0.003 0.000 0.261 28 T C 0.222 174.944 174.700 0.035 0.000 0.984 28 T CA 0.367 62.483 62.100 0.026 0.000 0.911 28 T CB -0.205 68.675 68.868 0.020 0.000 1.127 28 T HN 0.333 nan 8.240 nan 0.000 0.514 29 N N 1.341 120.071 118.700 0.050 0.000 2.805 29 N HA 0.193 4.931 4.740 -0.003 0.000 0.216 29 N C -2.475 173.085 175.510 0.083 0.000 1.447 29 N CA -1.189 51.900 53.050 0.065 0.000 0.785 29 N CB 1.629 40.158 38.487 0.071 0.000 1.458 29 N HN -0.034 nan 8.380 nan 0.000 0.547 30 P HA -0.098 nan 4.420 nan 0.000 0.216 30 P C 0.130 177.474 177.300 0.073 0.000 1.150 30 P CA 1.101 64.237 63.100 0.060 0.000 0.843 30 P CB 0.445 32.161 31.700 0.026 0.000 0.787 31 V N 0.426 120.392 119.914 0.086 0.000 2.349 31 V HA 0.373 4.491 4.120 -0.003 0.000 0.284 31 V C 0.215 176.478 176.094 0.280 0.000 1.014 31 V CA -0.396 61.984 62.300 0.134 0.000 0.826 31 V CB 1.240 33.074 31.823 0.017 0.000 1.009 31 V HN 0.208 nan 8.190 nan 0.000 0.431 32 S N 3.735 119.627 115.700 0.319 0.000 2.661 32 S HA 0.688 5.156 4.470 -0.003 0.000 0.285 32 S C -1.087 173.550 174.600 0.061 0.000 1.138 32 S CA -1.029 57.327 58.200 0.261 0.000 0.855 32 S CB 2.153 65.434 63.200 0.136 0.000 1.136 32 S HN 0.544 nan 8.310 nan 0.000 0.484 33 Q N 0.618 120.268 119.800 -0.250 0.000 2.243 33 Q HA 0.631 4.970 4.340 -0.003 0.000 0.252 33 Q C -0.476 175.384 176.000 -0.235 0.000 0.909 33 Q CA -0.870 54.637 55.803 -0.492 0.000 0.922 33 Q CB 1.747 30.038 28.738 -0.744 0.000 1.215 33 Q HN 0.701 nan 8.270 nan 0.000 0.427 34 V N -0.885 118.888 119.914 -0.235 0.000 2.960 34 V HA 0.596 4.714 4.120 -0.003 0.000 0.315 34 V C -0.808 175.226 176.094 -0.100 0.000 1.087 34 V CA -1.179 61.054 62.300 -0.111 0.000 0.982 34 V CB 1.894 33.616 31.823 -0.169 0.000 1.039 34 V HN 0.669 nan 8.190 nan 0.000 0.437 35 K N 2.577 122.971 120.400 -0.011 0.000 2.211 35 K HA 0.640 4.958 4.320 -0.003 0.000 0.275 35 K C -0.849 175.776 176.600 0.042 0.000 1.024 35 K CA -0.656 55.623 56.287 -0.013 0.000 0.887 35 K CB 1.116 33.614 32.500 -0.004 0.000 1.084 35 K HN 0.798 nan 8.250 nan 0.000 0.463 36 L N 4.880 126.115 121.223 0.019 0.000 2.439 36 L HA 0.225 4.563 4.340 -0.003 0.000 0.259 36 L C 1.579 178.487 176.870 0.064 0.000 1.129 36 L CA -0.695 54.200 54.840 0.093 0.000 0.803 36 L CB 0.230 42.339 42.059 0.084 0.000 1.161 36 L HN 0.796 nan 8.230 nan 0.000 0.462 37 F N 0.751 120.707 119.950 0.009 0.000 2.184 37 F HA -0.261 4.264 4.527 -0.003 0.000 0.301 37 F C 1.642 177.444 175.800 0.004 0.000 1.076 37 F CA 1.402 59.405 58.000 0.004 0.000 1.295 37 F CB -0.817 38.183 39.000 0.000 0.000 1.026 37 F HN 0.639 nan 8.300 nan 0.000 0.494 38 D N -1.037 118.676 120.400 -1.145 0.000 2.340 38 D HA 0.219 4.857 4.640 -0.003 0.000 0.220 38 D C 1.940 178.019 176.300 -0.369 0.000 1.039 38 D CA 0.618 54.093 54.000 -0.875 0.000 0.866 38 D CB -0.196 40.015 40.800 -0.981 0.000 0.913 38 D HN 0.583 nan 8.370 nan 0.000 0.523 39 G N 0.153 108.806 108.800 -0.244 0.000 2.213 39 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.236 39 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.236 39 G C 0.467 175.294 174.900 -0.121 0.000 0.991 39 G CA 0.305 45.322 45.100 -0.138 0.000 0.629 39 G HN 0.805 nan 8.290 nan 0.000 0.517 40 S N 0.282 115.896 115.700 -0.144 0.000 2.593 40 S HA 0.731 5.199 4.470 -0.003 0.000 0.269 40 S C 0.429 174.964 174.600 -0.108 0.000 1.334 40 S CA -0.496 57.637 58.200 -0.112 0.000 1.015 40 S CB 1.671 64.811 63.200 -0.100 0.000 0.912 40 S HN 0.653 nan 8.310 nan 0.000 0.541 41 L N 1.217 122.364 121.223 -0.128 0.000 2.352 41 L HA 0.831 5.169 4.340 -0.003 0.000 0.269 41 L C 0.287 177.030 176.870 -0.212 0.000 1.034 41 L CA -0.754 53.974 54.840 -0.188 0.000 0.806 41 L CB 1.534 43.444 42.059 -0.247 0.000 1.244 41 L HN 0.989 nan 8.230 nan 0.000 0.447 42 A N 0.675 123.323 122.820 -0.287 0.000 2.606 42 A HA 0.612 4.930 4.320 -0.003 0.000 0.293 42 A C -2.313 175.060 177.584 -0.351 0.000 1.082 42 A CA -0.547 51.340 52.037 -0.251 0.000 0.685 42 A CB 0.834 19.736 19.000 -0.164 0.000 1.284 42 A HN 0.638 nan 8.150 nan 0.000 0.408 43 W N 0.628 121.855 121.300 -0.122 0.000 2.338 43 W HA 0.557 5.215 4.660 -0.003 0.000 0.307 43 W C -0.203 176.213 176.519 -0.173 0.000 1.167 43 W CA -0.066 57.210 57.345 -0.115 0.000 1.208 43 W CB 1.581 30.997 29.460 -0.074 0.000 1.228 43 W HN 0.534 nan 8.180 nan 0.000 0.499 44 L N 5.415 126.667 121.223 0.049 0.000 2.287 44 L HA 0.594 4.932 4.340 -0.003 0.000 0.287 44 L C -0.796 176.093 176.870 0.032 0.000 1.022 44 L CA -0.618 54.165 54.840 -0.095 0.000 0.814 44 L CB 0.894 42.814 42.059 -0.231 0.000 1.217 44 L HN 0.161 nan 8.230 nan 0.000 0.420 45 V N 4.549 124.458 119.914 -0.009 0.000 2.394 45 V HA 0.415 4.534 4.120 -0.003 0.000 0.282 45 V C 0.925 176.994 176.094 -0.040 0.000 1.031 45 V CA 0.296 62.596 62.300 0.001 0.000 0.881 45 V CB 1.333 33.154 31.823 -0.004 0.000 0.982 45 V HN 0.935 nan 8.190 nan 0.000 0.451 46 T N 0.493 115.038 114.554 -0.014 0.000 2.975 46 T HA 0.274 4.623 4.350 -0.003 0.000 0.257 46 T C 0.521 175.202 174.700 -0.031 0.000 1.003 46 T CA -0.270 61.802 62.100 -0.046 0.000 0.932 46 T CB 0.307 69.207 68.868 0.053 0.000 1.087 46 T HN 0.359 nan 8.240 nan 0.000 0.512 47 K N 1.680 122.075 120.400 -0.009 0.000 2.130 47 K HA 0.263 4.582 4.320 -0.003 0.000 0.268 47 K C 0.823 177.433 176.600 0.016 0.000 0.983 47 K CA -0.654 55.641 56.287 0.015 0.000 0.893 47 K CB 1.110 33.617 32.500 0.011 0.000 1.066 47 K HN 0.133 nan 8.250 nan 0.000 0.450 48 H N 4.339 123.382 119.070 -0.045 0.000 2.292 48 H HA -0.235 4.320 4.556 -0.003 0.000 0.292 48 H C 1.594 176.866 175.328 -0.093 0.000 1.100 48 H CA 2.837 58.846 56.048 -0.065 0.000 1.238 48 H CB 0.480 30.196 29.762 -0.077 0.000 1.355 48 H HN 0.625 nan 8.280 nan 0.000 0.484 49 K N -0.074 120.377 120.400 0.084 0.000 2.063 49 K HA -0.146 4.172 4.320 -0.003 0.000 0.208 49 K C 1.632 178.230 176.600 -0.005 0.000 1.048 49 K CA 1.953 58.259 56.287 0.031 0.000 0.928 49 K CB -0.080 32.434 32.500 0.023 0.000 0.713 49 K HN 0.207 nan 8.250 nan 0.000 0.442 50 D N 1.025 121.417 120.400 -0.014 0.000 2.149 50 D HA -0.066 4.572 4.640 -0.003 0.000 0.201 50 D C 2.154 178.476 176.300 0.037 0.000 0.972 50 D CA 0.864 54.873 54.000 0.014 0.000 0.835 50 D CB -0.075 40.712 40.800 -0.022 0.000 0.966 50 D HN 0.082 nan 8.370 nan 0.000 0.476 51 V N 0.644 120.521 119.914 -0.061 0.000 2.358 51 V HA -0.242 3.877 4.120 -0.003 0.000 0.246 51 V C 2.652 178.682 176.094 -0.106 0.000 1.047 51 V CA 1.149 63.392 62.300 -0.095 0.000 1.035 51 V CB -0.436 31.285 31.823 -0.171 0.000 0.658 51 V HN 0.279 nan 8.190 nan 0.000 0.452 52 C N -0.575 118.592 119.300 -0.222 0.000 2.425 52 C HA -0.154 4.304 4.460 -0.003 0.000 0.277 52 C C 2.561 177.588 174.990 0.063 0.000 1.280 52 C CA 1.117 59.988 59.018 -0.245 0.000 1.744 52 C CB -1.161 26.285 27.740 -0.489 0.000 1.989 52 C HN 0.673 nan 8.230 nan 0.000 0.491 53 F N 1.515 121.440 119.950 -0.042 0.000 2.102 53 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 53 F C 2.210 178.018 175.800 0.013 0.000 1.105 53 F CA 1.795 59.797 58.000 0.003 0.000 1.239 53 F CB -0.507 38.477 39.000 -0.027 0.000 0.991 53 F HN 0.023 nan 8.300 nan 0.000 0.474 54 V N 0.670 120.601 119.914 0.028 0.000 2.343 54 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 54 V C 2.741 178.782 176.094 -0.089 0.000 1.051 54 V CA 1.787 64.050 62.300 -0.062 0.000 1.036 54 V CB -1.605 30.233 31.823 0.026 0.000 0.654 54 V HN 0.494 nan 8.190 nan 0.000 0.451 55 A N 0.344 123.161 122.820 -0.005 0.000 2.070 55 A HA -0.168 4.150 4.320 -0.003 0.000 0.220 55 A C 2.298 179.909 177.584 0.044 0.000 1.159 55 A CA 2.257 54.331 52.037 0.061 0.000 0.656 55 A CB -0.545 18.572 19.000 0.195 0.000 0.800 55 A HN 0.661 nan 8.150 nan 0.000 0.453 56 T N -4.434 110.109 114.554 -0.017 0.000 2.985 56 T HA 0.240 4.588 4.350 -0.003 0.000 0.254 56 T C 0.839 175.438 174.700 -0.168 0.000 1.021 56 T CA 0.574 62.643 62.100 -0.052 0.000 0.957 56 T CB -0.357 68.522 68.868 0.019 0.000 1.047 56 T HN 0.226 nan 8.240 nan 0.000 0.511 57 S N 1.508 116.994 115.700 -0.357 0.000 2.544 57 S HA 0.065 4.533 4.470 -0.003 0.000 0.290 57 S C 0.951 175.438 174.600 -0.189 0.000 1.276 57 S CA -0.240 57.709 58.200 -0.419 0.000 1.075 57 S CB 0.480 63.253 63.200 -0.712 0.000 0.849 57 S HN 0.504 nan 8.310 nan 0.000 0.494 58 E N 3.271 123.399 120.200 -0.121 0.000 2.482 58 E HA -0.001 4.348 4.350 -0.003 0.000 0.196 58 E C 1.273 177.851 176.600 -0.037 0.000 1.047 58 E CA 0.543 56.911 56.400 -0.054 0.000 0.869 58 E CB 0.169 29.851 29.700 -0.029 0.000 0.836 58 E HN 0.635 nan 8.360 nan 0.000 0.520 59 K N 0.215 120.584 120.400 -0.052 0.000 2.444 59 K HA 0.135 4.453 4.320 -0.003 0.000 0.193 59 K C 0.120 176.712 176.600 -0.014 0.000 1.024 59 K CA 0.222 56.498 56.287 -0.019 0.000 1.077 59 K CB 0.421 32.921 32.500 -0.000 0.000 0.833 59 K HN 0.063 nan 8.250 nan 0.000 0.517 60 L N 0.185 121.388 121.223 -0.035 0.000 2.334 60 L HA 0.346 4.684 4.340 -0.003 0.000 0.273 60 L C -0.099 176.777 176.870 0.010 0.000 1.013 60 L CA -0.796 54.036 54.840 -0.014 0.000 0.816 60 L CB 1.871 43.901 42.059 -0.047 0.000 1.278 60 L HN -0.148 nan 8.230 nan 0.000 0.431 61 S N 0.491 116.218 115.700 0.044 0.000 2.566 61 S HA 0.417 4.886 4.470 -0.003 0.000 0.298 61 S C 0.154 174.820 174.600 0.110 0.000 1.083 61 S CA -0.663 57.575 58.200 0.063 0.000 0.978 61 S CB 1.915 65.156 63.200 0.068 0.000 1.073 61 S HN 0.684 nan 8.310 nan 0.000 0.491 62 K N 1.649 122.085 120.400 0.060 0.000 2.353 62 K HA 0.230 4.548 4.320 -0.003 0.000 0.195 62 K C -0.260 176.288 176.600 -0.087 0.000 1.031 62 K CA 0.106 56.426 56.287 0.055 0.000 1.079 62 K CB 0.536 32.947 32.500 -0.149 0.000 0.857 62 K HN 0.476 nan 8.250 nan 0.000 0.535 63 V N 2.760 122.637 119.914 -0.061 0.000 2.458 63 V HA -0.027 4.092 4.120 -0.003 0.000 0.287 63 V C 1.195 177.111 176.094 -0.296 0.000 1.009 63 V CA 0.557 62.776 62.300 -0.135 0.000 1.091 63 V CB 0.426 32.225 31.823 -0.040 0.000 0.960 63 V HN 0.253 nan 8.190 nan 0.000 0.476 64 R N 2.385 122.585 120.500 -0.500 0.000 2.323 64 R HA -0.042 4.296 4.340 -0.003 0.000 0.198 64 R C 1.792 177.946 176.300 -0.242 0.000 0.988 64 R CA 0.957 56.648 56.100 -0.680 0.000 1.041 64 R CB -0.167 29.701 30.300 -0.719 0.000 0.926 64 R HN 0.922 nan 8.270 nan 0.000 0.476 65 T N -2.185 112.291 114.554 -0.130 0.000 3.129 65 T HA 0.134 4.482 4.350 -0.003 0.000 0.251 65 T C 0.777 175.477 174.700 0.001 0.000 1.117 65 T CA -0.188 61.885 62.100 -0.045 0.000 1.034 65 T CB 0.141 68.989 68.868 -0.033 0.000 0.968 65 T HN 0.001 nan 8.240 nan 0.000 0.526 66 R N 2.182 122.693 120.500 0.018 0.000 2.298 66 R HA 0.296 4.634 4.340 -0.003 0.000 0.310 66 R C 0.146 176.506 176.300 0.100 0.000 1.068 66 R CA -0.390 55.748 56.100 0.063 0.000 0.957 66 R CB 0.734 31.085 30.300 0.086 0.000 1.003 66 R HN 0.441 nan 8.270 nan 0.000 0.454 67 Q N 0.959 120.805 119.800 0.077 0.000 2.300 67 Q HA 0.137 4.475 4.340 -0.003 0.000 0.280 67 Q C 0.699 176.756 176.000 0.095 0.000 1.033 67 Q CA 1.327 57.177 55.803 0.079 0.000 0.903 67 Q CB 0.605 29.373 28.738 0.051 0.000 1.195 67 Q HN 0.869 nan 8.270 nan 0.000 0.386 68 G N 3.331 112.192 108.800 0.101 0.000 2.218 68 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.216 68 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.216 68 G C -0.261 174.699 174.900 0.100 0.000 0.994 68 G CA -0.198 44.952 45.100 0.083 0.000 0.637 68 G HN 0.655 nan 8.290 nan 0.000 0.505 69 F N 4.524 124.492 119.950 0.029 0.000 2.578 69 F HA 0.462 4.988 4.527 -0.002 0.000 0.376 69 F C -1.216 174.610 175.800 0.044 0.000 1.085 69 F CA -1.243 56.776 58.000 0.032 0.000 1.260 69 F CB 0.809 39.824 39.000 0.026 0.000 1.095 69 F HN -0.011 nan 8.300 nan 0.000 0.573 70 P HA 0.010 nan 4.420 nan 0.000 0.249 70 P C -0.962 176.282 177.300 -0.095 0.000 1.737 70 P CA 0.049 62.985 63.100 -0.274 0.000 1.128 70 P CB 0.062 31.573 31.700 -0.316 0.000 1.942 71 E N 1.982 122.291 120.200 0.181 0.000 2.316 71 E HA 0.128 4.476 4.350 -0.003 0.000 0.275 71 E C 1.145 177.910 176.600 0.276 0.000 1.029 71 E CA -0.332 56.237 56.400 0.281 0.000 0.871 71 E CB 1.387 31.293 29.700 0.342 0.000 1.022 71 E HN 0.434 nan 8.360 nan 0.000 0.418 72 L N 1.091 122.400 121.223 0.142 0.000 2.607 72 L HA 0.060 4.398 4.340 -0.003 0.000 0.228 72 L C 0.806 177.533 176.870 -0.239 0.000 1.123 72 L CA 0.094 54.986 54.840 0.087 0.000 0.890 72 L CB -0.030 42.048 42.059 0.031 0.000 1.103 72 L HN 0.371 nan 8.230 nan 0.000 0.468 73 S N -2.450 112.923 115.700 -0.546 0.000 2.625 73 S HA 0.610 5.079 4.470 -0.003 0.000 0.271 73 S C 0.479 174.441 174.600 -1.063 0.000 1.161 73 S CA -0.220 57.325 58.200 -1.091 0.000 0.820 73 S CB 1.865 64.780 63.200 -0.476 0.000 1.137 73 S HN -0.069 nan 8.310 nan 0.000 0.470 74 A N 1.721 123.993 122.820 -0.913 0.000 1.933 74 A HA -0.006 4.312 4.320 -0.003 0.000 0.218 74 A C 2.283 179.815 177.584 -0.086 0.000 1.175 74 A CA 2.291 54.201 52.037 -0.210 0.000 0.628 74 A CB -1.623 17.356 19.000 -0.036 0.000 0.814 74 A HN 1.526 nan 8.150 nan 0.000 0.444 75 S N -0.335 115.286 115.700 -0.132 0.000 2.368 75 S HA -0.013 4.455 4.470 -0.003 0.000 0.224 75 S C 2.049 176.630 174.600 -0.032 0.000 1.029 75 S CA 1.218 59.383 58.200 -0.060 0.000 0.988 75 S CB -1.239 61.923 63.200 -0.063 0.000 0.838 75 S HN 0.682 nan 8.310 nan 0.000 0.462 76 G N 1.636 110.404 108.800 -0.052 0.000 2.422 76 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.218 76 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.218 76 G C 1.459 176.394 174.900 0.058 0.000 1.146 76 G CA 0.822 45.927 45.100 0.009 0.000 0.769 76 G HN 0.536 nan 8.290 nan 0.000 0.547 77 K N -0.621 119.831 120.400 0.086 0.000 2.097 77 K HA -0.076 4.243 4.320 -0.003 0.000 0.205 77 K C 2.660 179.307 176.600 0.078 0.000 1.050 77 K CA 1.139 57.507 56.287 0.134 0.000 0.938 77 K CB 0.018 32.655 32.500 0.228 0.000 0.718 77 K HN 0.159 nan 8.250 nan 0.000 0.442 78 Q N -0.330 119.503 119.800 0.055 0.000 2.137 78 Q HA 0.058 4.396 4.340 -0.003 0.000 0.198 78 Q C 1.710 177.722 176.000 0.021 0.000 0.960 78 Q CA 1.386 57.210 55.803 0.036 0.000 0.847 78 Q CB -0.086 28.669 28.738 0.029 0.000 0.915 78 Q HN 0.339 nan 8.270 nan 0.000 0.448 79 A N 0.182 123.012 122.820 0.018 0.000 2.070 79 A HA -0.002 4.316 4.320 -0.003 0.000 0.220 79 A C 2.021 179.603 177.584 -0.003 0.000 1.159 79 A CA 1.393 53.437 52.037 0.010 0.000 0.656 79 A CB -0.598 18.410 19.000 0.013 0.000 0.800 79 A HN 0.313 nan 8.150 nan 0.000 0.453 80 A N -0.746 122.070 122.820 -0.005 0.000 2.239 80 A HA 0.032 4.351 4.320 -0.003 0.000 0.209 80 A C 1.800 179.364 177.584 -0.033 0.000 1.171 80 A CA 0.967 52.980 52.037 -0.040 0.000 0.768 80 A CB -0.156 18.819 19.000 -0.041 0.000 0.790 80 A HN 0.305 nan 8.150 nan 0.000 0.478 81 K N 0.167 120.560 120.400 -0.011 0.000 2.314 81 K HA 0.234 4.552 4.320 -0.003 0.000 0.198 81 K C 1.027 177.621 176.600 -0.010 0.000 1.045 81 K CA 0.764 57.047 56.287 -0.007 0.000 0.988 81 K CB -0.557 31.946 32.500 0.004 0.000 0.783 81 K HN 0.438 nan 8.250 nan 0.000 0.484 82 A N 1.953 124.767 122.820 -0.010 0.000 2.346 82 A HA 0.117 4.435 4.320 -0.003 0.000 0.252 82 A C 0.160 177.738 177.584 -0.010 0.000 1.089 82 A CA -0.337 51.695 52.037 -0.008 0.000 0.797 82 A CB 0.184 19.181 19.000 -0.005 0.000 1.047 82 A HN 0.155 nan 8.150 nan 0.000 0.494 83 K N 1.276 121.674 120.400 -0.003 0.000 2.451 83 K HA 0.176 4.495 4.320 -0.003 0.000 0.280 83 K C -2.095 174.507 176.600 0.003 0.000 1.020 83 K CA -0.910 55.379 56.287 0.003 0.000 1.008 83 K CB 0.213 32.720 32.500 0.012 0.000 0.917 83 K HN 0.538 nan 8.250 nan 0.000 0.478 84 P HA 0.122 nan 4.420 nan 0.000 0.279 84 P C -0.829 176.484 177.300 0.023 0.000 1.252 84 P CA -0.472 62.627 63.100 -0.002 0.000 0.811 84 P CB 1.275 32.969 31.700 -0.011 0.000 1.035 85 T N -2.034 112.517 114.554 -0.003 0.000 2.922 85 T HA 0.362 4.710 4.350 -0.003 0.000 0.281 85 T C 1.221 175.934 174.700 0.022 0.000 1.005 85 T CA -0.640 61.456 62.100 -0.005 0.000 0.982 85 T CB 0.226 69.021 68.868 -0.121 0.000 1.158 85 T HN 0.352 nan 8.240 nan 0.000 0.566 86 F N -0.247 119.771 119.950 0.113 0.000 2.287 86 F HA -0.009 4.516 4.527 -0.003 0.000 0.301 86 F C 2.046 178.026 175.800 0.301 0.000 1.069 86 F CA 0.651 58.767 58.000 0.192 0.000 1.372 86 F CB -1.283 37.784 39.000 0.112 0.000 1.056 86 F HN 0.302 nan 8.300 nan 0.000 0.523 87 V N 1.105 120.921 119.914 -0.162 0.000 2.594 87 V HA -0.196 3.923 4.120 -0.003 0.000 0.253 87 V C 0.947 177.080 176.094 0.065 0.000 1.069 87 V CA 2.339 64.646 62.300 0.011 0.000 1.082 87 V CB -0.548 31.163 31.823 -0.187 0.000 0.680 87 V HN 0.385 nan 8.190 nan 0.000 0.469 88 D N -0.255 120.163 120.400 0.030 0.000 2.501 88 D HA 0.305 4.944 4.640 -0.003 0.000 0.226 88 D C 0.227 176.547 176.300 0.034 0.000 1.198 88 D CA 0.131 54.111 54.000 -0.034 0.000 0.830 88 D CB 0.425 41.160 40.800 -0.109 0.000 1.014 88 D HN 0.424 nan 8.370 nan 0.000 0.496 89 M N 0.132 119.847 119.600 0.192 0.000 2.598 89 M HA 0.289 4.767 4.480 -0.003 0.000 0.317 89 M C -0.310 176.131 176.300 0.235 0.000 1.201 89 M CA -0.670 54.756 55.300 0.210 0.000 0.971 89 M CB 1.926 34.696 32.600 0.284 0.000 1.657 89 M HN -0.315 nan 8.290 nan 0.000 0.470 90 D N 1.086 121.586 120.400 0.168 0.000 2.392 90 D HA 0.530 5.168 4.640 -0.003 0.000 0.246 90 D C -2.462 173.928 176.300 0.150 0.000 1.013 90 D CA -1.354 52.732 54.000 0.144 0.000 0.993 90 D CB 1.120 41.971 40.800 0.086 0.000 1.219 90 D HN 0.157 nan 8.370 nan 0.000 0.538 91 P HA 0.162 nan 4.420 nan 0.000 0.271 91 P C -1.894 175.448 177.300 0.070 0.000 1.218 91 P CA -0.835 62.328 63.100 0.104 0.000 0.780 91 P CB 0.210 31.953 31.700 0.072 0.000 0.901 92 P HA 0.082 nan 4.420 nan 0.000 0.257 92 P C 0.760 178.111 177.300 0.084 0.000 1.241 92 P CA 0.590 63.724 63.100 0.057 0.000 0.816 92 P CB 0.373 32.085 31.700 0.020 0.000 1.150 93 E N -0.582 119.675 120.200 0.095 0.000 2.118 93 E HA -0.221 4.127 4.350 -0.003 0.000 0.195 93 E C 2.073 178.787 176.600 0.189 0.000 0.992 93 E CA 1.026 57.503 56.400 0.128 0.000 0.804 93 E CB -0.942 28.828 29.700 0.116 0.000 0.741 93 E HN 0.481 nan 8.360 nan 0.000 0.458 94 H N -0.053 119.071 119.070 0.090 0.000 2.254 94 H HA -0.169 4.386 4.556 -0.002 0.000 0.294 94 H C 1.703 177.025 175.328 -0.011 0.000 1.071 94 H CA 1.805 57.895 56.048 0.070 0.000 1.228 94 H CB 0.027 29.779 29.762 -0.017 0.000 1.358 94 H HN 0.118 nan 8.280 nan 0.000 0.495 95 M N 0.267 119.695 119.600 -0.286 0.000 2.374 95 M HA -0.136 4.342 4.480 -0.003 0.000 0.264 95 M C 2.221 178.403 176.300 -0.197 0.000 1.067 95 M CA 1.041 56.119 55.300 -0.370 0.000 1.103 95 M CB -1.352 31.128 32.600 -0.200 0.000 1.402 95 M HN 0.502 nan 8.290 nan 0.000 0.444 96 H N -0.195 118.795 119.070 -0.133 0.000 2.387 96 H HA -0.167 4.387 4.556 -0.003 0.000 0.299 96 H C 1.961 177.235 175.328 -0.089 0.000 1.090 96 H CA 1.926 57.924 56.048 -0.082 0.000 1.332 96 H CB 0.287 30.032 29.762 -0.028 0.000 1.386 96 H HN 0.516 nan 8.280 nan 0.000 0.516 97 Q N 0.278 120.024 119.800 -0.090 0.000 2.165 97 Q HA -0.061 4.278 4.340 -0.003 0.000 0.197 97 Q C 2.603 178.423 176.000 -0.301 0.000 0.952 97 Q CA 0.265 56.011 55.803 -0.096 0.000 0.848 97 Q CB 0.205 29.036 28.738 0.154 0.000 0.931 97 Q HN 0.292 nan 8.270 nan 0.000 0.470 98 R N 0.377 120.506 120.500 -0.618 0.000 2.091 98 R HA -0.130 4.208 4.340 -0.003 0.000 0.238 98 R C 2.258 178.200 176.300 -0.596 0.000 1.136 98 R CA 1.858 57.278 56.100 -1.133 0.000 0.959 98 R CB -0.280 29.243 30.300 -1.295 0.000 0.856 98 R HN 0.322 nan 8.270 nan 0.000 0.437 99 S N -0.170 115.286 115.700 -0.407 0.000 2.500 99 S HA -0.136 4.333 4.470 -0.003 0.000 0.239 99 S C 1.874 176.357 174.600 -0.194 0.000 0.989 99 S CA 1.084 59.130 58.200 -0.257 0.000 0.951 99 S CB -0.196 62.879 63.200 -0.208 0.000 0.759 99 S HN 0.372 nan 8.310 nan 0.000 0.523 100 M N 1.224 120.698 119.600 -0.210 0.000 2.296 100 M HA 0.024 4.502 4.480 -0.003 0.000 0.265 100 M C 1.636 177.903 176.300 -0.054 0.000 1.064 100 M CA 1.219 56.443 55.300 -0.127 0.000 1.109 100 M CB -0.122 32.413 32.600 -0.108 0.000 1.396 100 M HN 0.484 nan 8.290 nan 0.000 0.430 101 V N -5.290 114.594 119.914 -0.050 0.000 3.432 101 V HA 0.212 4.331 4.120 -0.003 0.000 0.298 101 V C 1.198 177.406 176.094 0.189 0.000 1.464 101 V CA -0.115 62.237 62.300 0.087 0.000 1.046 101 V CB -0.270 31.664 31.823 0.185 0.000 0.887 101 V HN 0.238 nan 8.190 nan 0.000 0.441 102 E N 1.483 121.717 120.200 0.056 0.000 2.150 102 E HA -0.061 4.288 4.350 -0.003 0.000 0.193 102 E C -0.503 176.191 176.600 0.156 0.000 0.985 102 E CA 1.493 57.972 56.400 0.132 0.000 0.814 102 E CB -0.765 28.918 29.700 -0.028 0.000 0.752 102 E HN 0.558 nan 8.360 nan 0.000 0.466 103 P HA -0.206 nan 4.420 nan 0.000 0.217 103 P C 1.130 178.393 177.300 -0.061 0.000 1.158 103 P CA 1.670 64.764 63.100 -0.011 0.000 0.887 103 P CB -0.089 31.591 31.700 -0.034 0.000 0.792 104 T N -1.909 112.546 114.554 -0.165 0.000 2.962 104 T HA -0.063 4.285 4.350 -0.003 0.000 0.270 104 T C 0.927 175.329 174.700 -0.498 0.000 1.088 104 T CA 1.053 62.905 62.100 -0.412 0.000 1.127 104 T CB -0.704 67.754 68.868 -0.684 0.000 0.883 104 T HN 0.093 nan 8.240 nan 0.000 0.493 105 F N 1.465 121.428 119.950 0.021 0.000 2.727 105 F HA 0.209 4.734 4.527 -0.002 0.000 0.302 105 F C 1.596 177.441 175.800 0.075 0.000 1.097 105 F CA -0.634 57.398 58.000 0.053 0.000 1.330 105 F CB -0.741 38.292 39.000 0.056 0.000 1.084 105 F HN -0.001 nan 8.300 nan 0.000 0.578 106 T N -1.589 113.047 114.554 0.136 0.000 2.903 106 T HA 0.033 4.381 4.350 -0.003 0.000 0.314 106 T C -1.616 173.045 174.700 -0.065 0.000 1.078 106 T CA -1.253 60.870 62.100 0.038 0.000 1.114 106 T CB 1.039 69.897 68.868 -0.017 0.000 0.987 106 T HN -0.143 nan 8.240 nan 0.000 0.548 107 P HA -0.106 nan 4.420 nan 0.000 0.216 107 P C 1.506 178.718 177.300 -0.146 0.000 1.153 107 P CA 1.111 63.998 63.100 -0.355 0.000 0.858 107 P CB 0.080 31.482 31.700 -0.496 0.000 0.789 108 E N -0.043 120.090 120.200 -0.111 0.000 2.051 108 E HA -0.157 4.191 4.350 -0.003 0.000 0.192 108 E C 1.996 178.568 176.600 -0.048 0.000 0.991 108 E CA 1.586 57.945 56.400 -0.068 0.000 0.799 108 E CB -1.145 28.520 29.700 -0.058 0.000 0.748 108 E HN 0.059 nan 8.360 nan 0.000 0.449 109 A N -0.013 122.778 122.820 -0.048 0.000 1.933 109 A HA -0.137 4.182 4.320 -0.003 0.000 0.218 109 A C 2.486 180.053 177.584 -0.029 0.000 1.175 109 A CA 1.642 53.651 52.037 -0.047 0.000 0.628 109 A CB -0.708 18.251 19.000 -0.068 0.000 0.814 109 A HN 0.212 nan 8.150 nan 0.000 0.444 110 V N -0.165 119.743 119.914 -0.010 0.000 2.427 110 V HA -0.242 3.877 4.120 -0.003 0.000 0.248 110 V C 2.421 178.530 176.094 0.026 0.000 1.051 110 V CA 2.320 64.636 62.300 0.027 0.000 1.048 110 V CB -0.630 31.236 31.823 0.072 0.000 0.666 110 V HN 0.542 nan 8.190 nan 0.000 0.456 111 K N 0.383 120.785 120.400 0.003 0.000 2.103 111 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 111 K C 1.915 178.523 176.600 0.013 0.000 1.048 111 K CA 1.601 57.891 56.287 0.006 0.000 0.930 111 K CB -0.243 32.249 32.500 -0.013 0.000 0.716 111 K HN 0.382 nan 8.250 nan 0.000 0.444 112 N N 0.444 119.146 118.700 0.004 0.000 2.457 112 N HA -0.045 4.694 4.740 -0.003 0.000 0.180 112 N C 1.307 176.834 175.510 0.028 0.000 1.050 112 N CA 0.751 53.805 53.050 0.008 0.000 0.906 112 N CB 0.153 38.634 38.487 -0.010 0.000 0.968 112 N HN 0.153 nan 8.380 nan 0.000 0.445 113 L N 0.300 121.549 121.223 0.043 0.000 2.509 113 L HA 0.007 4.346 4.340 -0.003 0.000 0.222 113 L C 2.183 179.131 176.870 0.130 0.000 1.123 113 L CA 0.160 55.058 54.840 0.097 0.000 0.856 113 L CB 0.022 42.140 42.059 0.098 0.000 0.985 113 L HN -0.008 nan 8.230 nan 0.000 0.456 114 Q N 1.329 121.176 119.800 0.079 0.000 2.062 114 Q HA -0.207 4.132 4.340 -0.003 0.000 0.209 114 Q C -0.684 175.351 176.000 0.060 0.000 0.996 114 Q CA 2.363 58.204 55.803 0.063 0.000 0.859 114 Q CB -1.333 27.432 28.738 0.045 0.000 0.920 114 Q HN 0.231 nan 8.270 nan 0.000 0.415 115 P HA -0.150 nan 4.420 nan 0.000 0.216 115 P C 0.824 178.173 177.300 0.082 0.000 1.150 115 P CA 1.316 64.453 63.100 0.061 0.000 0.837 115 P CB -0.345 31.391 31.700 0.061 0.000 0.786 116 Y N 0.346 120.656 120.300 0.018 0.000 2.200 116 Y HA -0.121 4.427 4.550 -0.003 0.000 0.290 116 Y C 2.007 177.930 175.900 0.039 0.000 1.137 116 Y CA 1.236 59.352 58.100 0.027 0.000 1.163 116 Y CB -1.034 37.440 38.460 0.023 0.000 0.988 116 Y HN -0.183 nan 8.280 nan 0.000 0.518 117 I N 0.234 120.687 120.570 -0.194 0.000 2.226 117 I HA -0.298 3.870 4.170 -0.003 0.000 0.245 117 I C 2.421 178.426 176.117 -0.187 0.000 1.100 117 I CA 1.736 62.883 61.300 -0.255 0.000 1.374 117 I CB -0.452 37.520 38.000 -0.046 0.000 1.057 117 I HN 0.252 nan 8.210 nan 0.000 0.413 118 Q N 1.320 121.066 119.800 -0.091 0.000 2.084 118 Q HA -0.223 4.116 4.340 -0.003 0.000 0.202 118 Q C 2.262 178.221 176.000 -0.067 0.000 0.978 118 Q CA 1.659 57.430 55.803 -0.054 0.000 0.844 118 Q CB -0.282 28.445 28.738 -0.017 0.000 0.898 118 Q HN 0.305 nan 8.270 nan 0.000 0.426 119 R N -1.050 119.401 120.500 -0.082 0.000 2.075 119 R HA -0.095 4.243 4.340 -0.003 0.000 0.232 119 R C 1.793 178.051 176.300 -0.071 0.000 1.126 119 R CA 1.797 57.864 56.100 -0.054 0.000 0.963 119 R CB -0.329 29.963 30.300 -0.013 0.000 0.858 119 R HN 0.297 nan 8.270 nan 0.000 0.435 120 T N 0.472 114.916 114.554 -0.184 0.000 2.746 120 T HA -0.089 4.260 4.350 -0.003 0.000 0.267 120 T C 1.807 176.478 174.700 -0.047 0.000 1.039 120 T CA 1.421 63.439 62.100 -0.137 0.000 1.142 120 T CB -0.090 68.580 68.868 -0.330 0.000 0.866 120 T HN 0.040 nan 8.240 nan 0.000 0.444 121 V N 1.848 121.728 119.914 -0.058 0.000 2.307 121 V HA -0.137 3.982 4.120 -0.003 0.000 0.245 121 V C 2.354 178.487 176.094 0.064 0.000 1.045 121 V CA 1.648 63.975 62.300 0.045 0.000 1.024 121 V CB -0.522 31.322 31.823 0.035 0.000 0.651 121 V HN 0.395 nan 8.190 nan 0.000 0.449 122 D N 0.148 120.545 120.400 -0.006 0.000 2.104 122 D HA -0.168 4.470 4.640 -0.003 0.000 0.194 122 D C 1.909 178.201 176.300 -0.014 0.000 0.994 122 D CA 1.487 55.465 54.000 -0.037 0.000 0.830 122 D CB -0.363 40.411 40.800 -0.042 0.000 0.959 122 D HN 0.402 nan 8.370 nan 0.000 0.452 123 D N -0.034 120.381 120.400 0.025 0.000 2.117 123 D HA -0.106 4.532 4.640 -0.003 0.000 0.197 123 D C 2.099 178.450 176.300 0.086 0.000 0.987 123 D CA 0.290 54.327 54.000 0.061 0.000 0.829 123 D CB -0.200 40.661 40.800 0.102 0.000 0.961 123 D HN 0.080 nan 8.370 nan 0.000 0.460 124 L N 0.476 121.765 121.223 0.110 0.000 2.093 124 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 124 L C 2.367 179.307 176.870 0.117 0.000 1.085 124 L CA 1.060 55.985 54.840 0.141 0.000 0.755 124 L CB -0.983 41.174 42.059 0.163 0.000 0.904 124 L HN 0.108 nan 8.230 nan 0.000 0.435 125 L N -1.010 120.238 121.223 0.042 0.000 2.093 125 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 125 L C 2.493 179.316 176.870 -0.078 0.000 1.085 125 L CA 0.878 55.642 54.840 -0.126 0.000 0.755 125 L CB -0.287 41.573 42.059 -0.330 0.000 0.904 125 L HN 0.236 nan 8.230 nan 0.000 0.435 126 E N 0.492 120.658 120.200 -0.056 0.000 2.072 126 E HA -0.238 4.110 4.350 -0.003 0.000 0.191 126 E C 2.138 178.762 176.600 0.041 0.000 0.985 126 E CA 1.476 57.863 56.400 -0.023 0.000 0.801 126 E CB -0.069 29.622 29.700 -0.016 0.000 0.750 126 E HN 0.390 nan 8.360 nan 0.000 0.452 127 Q N -0.431 119.404 119.800 0.058 0.000 2.096 127 Q HA -0.165 4.174 4.340 -0.003 0.000 0.204 127 Q C 2.291 178.338 176.000 0.079 0.000 0.982 127 Q CA 1.811 57.661 55.803 0.078 0.000 0.850 127 Q CB -0.238 28.559 28.738 0.098 0.000 0.901 127 Q HN 0.381 nan 8.270 nan 0.000 0.422 128 M N 0.402 120.040 119.600 0.062 0.000 2.175 128 M HA -0.185 4.293 4.480 -0.003 0.000 0.264 128 M C 2.164 178.507 176.300 0.070 0.000 1.063 128 M CA 1.335 56.649 55.300 0.023 0.000 1.119 128 M CB 0.055 32.595 32.600 -0.100 0.000 1.377 128 M HN -0.007 nan 8.290 nan 0.000 0.415 129 K N -0.263 120.233 120.400 0.160 0.000 2.103 129 K HA -0.176 4.143 4.320 -0.003 0.000 0.204 129 K C 1.809 178.541 176.600 0.220 0.000 1.052 129 K CA 1.379 57.837 56.287 0.284 0.000 0.945 129 K CB -0.019 32.651 32.500 0.282 0.000 0.722 129 K HN 0.470 nan 8.250 nan 0.000 0.443 130 Q N 0.408 120.291 119.800 0.138 0.000 2.119 130 Q HA -0.171 4.167 4.340 -0.003 0.000 0.201 130 Q C 2.031 178.093 176.000 0.102 0.000 0.972 130 Q CA 1.598 57.464 55.803 0.104 0.000 0.847 130 Q CB 0.021 28.805 28.738 0.077 0.000 0.903 130 Q HN 0.246 nan 8.270 nan 0.000 0.433 131 K N 0.037 120.504 120.400 0.110 0.000 2.097 131 K HA -0.071 4.248 4.320 -0.003 0.000 0.205 131 K C 0.792 177.454 176.600 0.104 0.000 1.050 131 K CA 1.063 57.407 56.287 0.094 0.000 0.938 131 K CB -0.195 32.360 32.500 0.092 0.000 0.718 131 K HN 0.228 nan 8.250 nan 0.000 0.442 132 G N -0.186 108.725 108.800 0.184 0.000 2.749 132 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.242 132 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.242 132 G C 0.165 175.056 174.900 -0.015 0.000 1.364 132 G CA -0.210 44.981 45.100 0.151 0.000 0.888 132 G HN 0.832 nan 8.290 nan 0.000 0.566 133 C N -2.828 116.314 119.300 -0.264 0.000 3.214 133 C HA 0.845 5.303 4.460 -0.003 0.000 0.261 133 C C 1.904 176.749 174.990 -0.241 0.000 2.279 133 C CA 0.200 59.022 59.018 -0.326 0.000 1.606 133 C CB -0.177 27.162 27.740 -0.668 0.000 3.251 133 C HN 2.152 nan 8.230 nan 0.000 0.443 134 A N 1.501 124.232 122.820 -0.148 0.000 2.121 134 A HA 0.003 4.322 4.320 -0.003 0.000 0.218 134 A C 1.388 178.921 177.584 -0.085 0.000 1.154 134 A CA 1.540 53.513 52.037 -0.106 0.000 0.679 134 A CB -0.513 18.449 19.000 -0.064 0.000 0.795 134 A HN 0.791 nan 8.150 nan 0.000 0.458 135 N N -0.879 117.773 118.700 -0.079 0.000 2.328 135 N HA 0.447 5.186 4.740 -0.003 0.000 0.247 135 N C 0.141 175.611 175.510 -0.066 0.000 1.165 135 N CA 0.571 53.586 53.050 -0.060 0.000 0.873 135 N CB 0.967 39.430 38.487 -0.040 0.000 1.125 135 N HN 0.577 nan 8.380 nan 0.000 0.513 136 G N 0.987 109.731 108.800 -0.094 0.000 2.381 136 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.672 136 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.672 136 G C -3.091 171.739 174.900 -0.117 0.000 1.324 136 G CA -1.246 43.799 45.100 -0.092 0.000 0.975 136 G HN -0.087 nan 8.290 nan 0.000 0.593 137 P HA 0.489 nan 4.420 nan 0.000 0.272 137 P C 0.374 177.639 177.300 -0.058 0.000 1.230 137 P CA 0.099 63.138 63.100 -0.101 0.000 0.788 137 P CB 1.255 32.911 31.700 -0.074 0.000 0.949 138 V N -2.487 117.412 119.914 -0.025 0.000 3.019 138 V HA 0.529 4.647 4.120 -0.003 0.000 0.317 138 V C -0.299 175.805 176.094 0.016 0.000 1.094 138 V CA -1.036 61.272 62.300 0.014 0.000 1.000 138 V CB 1.660 33.524 31.823 0.069 0.000 1.060 138 V HN 0.367 nan 8.190 nan 0.000 0.443 139 D N 1.548 121.956 120.400 0.014 0.000 2.365 139 D HA 0.198 4.836 4.640 -0.003 0.000 0.237 139 D C 0.724 177.036 176.300 0.021 0.000 1.190 139 D CA -0.133 53.872 54.000 0.008 0.000 0.867 139 D CB 1.206 42.006 40.800 0.000 0.000 1.050 139 D HN 0.716 nan 8.370 nan 0.000 0.491 140 L N 4.479 125.716 121.223 0.024 0.000 2.127 140 L HA -0.166 4.172 4.340 -0.003 0.000 0.211 140 L C 1.629 178.544 176.870 0.074 0.000 1.089 140 L CA 1.378 56.248 54.840 0.049 0.000 0.757 140 L CB 0.060 42.146 42.059 0.045 0.000 0.899 140 L HN 0.375 nan 8.230 nan 0.000 0.434 141 V N -0.087 119.846 119.914 0.031 0.000 2.244 141 V HA -0.301 3.817 4.120 -0.003 0.000 0.244 141 V C 2.572 178.661 176.094 -0.009 0.000 1.042 141 V CA 2.228 64.531 62.300 0.005 0.000 1.006 141 V CB -0.668 31.147 31.823 -0.013 0.000 0.641 141 V HN 0.507 nan 8.190 nan 0.000 0.446 142 K N -0.141 120.256 120.400 -0.005 0.000 2.063 142 K HA -0.211 4.108 4.320 -0.003 0.000 0.208 142 K C 1.973 178.571 176.600 -0.003 0.000 1.048 142 K CA 1.666 57.947 56.287 -0.010 0.000 0.928 142 K CB -0.049 32.450 32.500 -0.002 0.000 0.713 142 K HN 0.416 nan 8.250 nan 0.000 0.442 143 E N -1.084 119.132 120.200 0.027 0.000 2.435 143 E HA -0.065 4.284 4.350 -0.003 0.000 0.195 143 E C 1.026 177.695 176.600 0.115 0.000 1.029 143 E CA 0.605 57.035 56.400 0.050 0.000 0.865 143 E CB 0.199 29.930 29.700 0.050 0.000 0.833 143 E HN 0.332 nan 8.360 nan 0.000 0.510 144 F N -0.333 119.551 119.950 -0.110 0.000 1.975 144 F HA 0.345 4.871 4.527 -0.003 0.000 0.259 144 F C 1.867 177.583 175.800 -0.141 0.000 1.011 144 F CA 0.696 58.614 58.000 -0.135 0.000 1.196 144 F CB -0.520 38.403 39.000 -0.128 0.000 1.427 144 F HN -0.122 nan 8.300 nan 0.000 0.669 145 A N 0.849 123.560 122.820 -0.180 0.000 1.978 145 A HA -0.107 4.212 4.320 -0.003 0.000 0.220 145 A C 1.930 179.366 177.584 -0.246 0.000 1.170 145 A CA 2.059 53.939 52.037 -0.261 0.000 0.636 145 A CB -0.985 17.977 19.000 -0.064 0.000 0.810 145 A HN 0.494 nan 8.150 nan 0.000 0.448 146 L N 0.484 121.594 121.223 -0.188 0.000 2.034 146 L HA 0.056 4.395 4.340 -0.003 0.000 0.203 146 L C -0.743 175.981 176.870 -0.243 0.000 1.074 146 L CA 2.068 56.809 54.840 -0.165 0.000 0.748 146 L CB -1.081 40.916 42.059 -0.104 0.000 0.905 146 L HN 0.174 nan 8.230 nan 0.000 0.439 147 P HA -0.115 nan 4.420 nan 0.000 0.218 147 P C 1.995 178.896 177.300 -0.665 0.000 1.149 147 P CA 1.373 64.071 63.100 -0.670 0.000 0.817 147 P CB -0.017 31.157 31.700 -0.876 0.000 0.785 148 V N 2.740 122.332 119.914 -0.536 0.000 2.219 148 V HA -0.163 3.955 4.120 -0.003 0.000 0.248 148 V C 0.100 176.058 176.094 -0.226 0.000 1.053 148 V CA 3.354 65.397 62.300 -0.428 0.000 1.009 148 V CB -2.582 28.878 31.823 -0.604 0.000 0.636 148 V HN 0.201 nan 8.190 nan 0.000 0.445 149 P HA -0.078 nan 4.420 nan 0.000 0.217 149 P C 1.866 179.136 177.300 -0.050 0.000 1.151 149 P CA 1.696 64.744 63.100 -0.087 0.000 0.828 149 P CB -0.086 31.561 31.700 -0.087 0.000 0.788 150 S N -0.528 115.129 115.700 -0.071 0.000 2.353 150 S HA -0.179 4.289 4.470 -0.003 0.000 0.222 150 S C 2.031 176.785 174.600 0.256 0.000 1.035 150 S CA 1.281 59.477 58.200 -0.006 0.000 1.025 150 S CB -1.283 61.959 63.200 0.071 0.000 0.902 150 S HN 0.072 nan 8.310 nan 0.000 0.440 151 Y N 1.467 121.823 120.300 0.093 0.000 2.181 151 Y HA -0.002 4.546 4.550 -0.003 0.000 0.288 151 Y C 2.183 178.211 175.900 0.214 0.000 1.146 151 Y CA -0.233 57.970 58.100 0.172 0.000 1.164 151 Y CB -1.047 37.481 38.460 0.114 0.000 0.982 151 Y HN 0.223 nan 8.280 nan 0.000 0.515 152 I N -1.003 119.759 120.570 0.319 0.000 2.113 152 I HA -0.295 3.874 4.170 -0.003 0.000 0.238 152 I C 2.343 178.616 176.117 0.259 0.000 1.070 152 I CA 1.259 62.757 61.300 0.329 0.000 1.332 152 I CB -0.442 37.678 38.000 0.200 0.000 1.044 152 I HN 0.100 nan 8.210 nan 0.000 0.402 153 I N 0.016 120.674 120.570 0.146 0.000 2.226 153 I HA -0.309 3.859 4.170 -0.003 0.000 0.245 153 I C 2.291 178.484 176.117 0.126 0.000 1.100 153 I CA 1.757 63.114 61.300 0.095 0.000 1.374 153 I CB -0.504 37.486 38.000 -0.016 0.000 1.057 153 I HN 0.111 nan 8.210 nan 0.000 0.413 154 Y N 0.841 121.223 120.300 0.136 0.000 2.145 154 Y HA -0.226 4.323 4.550 -0.002 0.000 0.286 154 Y C 2.768 178.731 175.900 0.106 0.000 1.145 154 Y CA 1.935 60.102 58.100 0.111 0.000 1.148 154 Y CB -1.463 37.048 38.460 0.085 0.000 0.981 154 Y HN 0.165 nan 8.280 nan 0.000 0.507 155 T N 0.546 115.276 114.554 0.293 0.000 2.746 155 T HA -0.172 4.177 4.350 -0.003 0.000 0.267 155 T C 2.202 176.949 174.700 0.080 0.000 1.039 155 T CA 1.408 63.614 62.100 0.176 0.000 1.142 155 T CB -0.608 68.383 68.868 0.206 0.000 0.866 155 T HN 0.213 nan 8.240 nan 0.000 0.444 156 L N 0.334 121.602 121.223 0.074 0.000 2.083 156 L HA -0.039 4.299 4.340 -0.003 0.000 0.209 156 L C 2.455 179.349 176.870 0.040 0.000 1.083 156 L CA 1.064 55.904 54.840 -0.001 0.000 0.752 156 L CB -0.567 41.484 42.059 -0.013 0.000 0.899 156 L HN 0.265 nan 8.230 nan 0.000 0.433 157 L N -0.810 120.483 121.223 0.118 0.000 2.093 157 L HA -0.081 4.258 4.340 -0.003 0.000 0.208 157 L C 1.614 178.560 176.870 0.127 0.000 1.085 157 L CA 1.307 56.235 54.840 0.146 0.000 0.755 157 L CB -0.372 41.819 42.059 0.220 0.000 0.904 157 L HN 0.537 nan 8.230 nan 0.000 0.435 158 G N -1.610 107.268 108.800 0.130 0.000 2.370 158 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.174 158 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.174 158 G C 0.047 175.020 174.900 0.123 0.000 1.002 158 G CA -0.304 44.856 45.100 0.100 0.000 0.730 158 G HN -0.019 nan 8.290 nan 0.000 0.497 159 V N 3.815 123.831 119.914 0.170 0.000 2.585 159 V HA 0.332 4.451 4.120 -0.003 0.000 0.296 159 V C -0.942 175.212 176.094 0.099 0.000 1.035 159 V CA -0.593 61.799 62.300 0.153 0.000 1.084 159 V CB 0.897 32.753 31.823 0.054 0.000 0.953 159 V HN 0.307 nan 8.190 nan 0.000 0.483 160 P HA 0.081 nan 4.420 nan 0.000 0.274 160 P C 0.742 178.090 177.300 0.081 0.000 1.231 160 P CA -0.378 62.779 63.100 0.096 0.000 0.790 160 P CB 0.751 32.506 31.700 0.091 0.000 0.951 161 F N 3.672 123.600 119.950 -0.037 0.000 2.063 161 F HA -0.330 4.196 4.527 -0.003 0.000 0.298 161 F C 1.719 177.458 175.800 -0.101 0.000 1.105 161 F CA 2.314 60.268 58.000 -0.077 0.000 1.215 161 F CB -1.164 37.809 39.000 -0.045 0.000 0.972 161 F HN 0.327 nan 8.300 nan 0.000 0.483 162 N N -0.168 118.501 118.700 -0.052 0.000 2.443 162 N HA -0.156 4.583 4.740 -0.003 0.000 0.184 162 N C 0.792 176.184 175.510 -0.198 0.000 1.037 162 N CA 1.262 54.219 53.050 -0.155 0.000 0.896 162 N CB -0.195 38.299 38.487 0.013 0.000 0.959 162 N HN 0.347 nan 8.380 nan 0.000 0.442 163 D N -0.468 119.825 120.400 -0.178 0.000 2.360 163 D HA 0.099 4.737 4.640 -0.003 0.000 0.210 163 D C 1.681 177.800 176.300 -0.302 0.000 1.047 163 D CA 0.024 53.913 54.000 -0.184 0.000 0.854 163 D CB 0.137 40.865 40.800 -0.120 0.000 0.936 163 D HN 0.235 nan 8.370 nan 0.000 0.514 164 L N 0.682 121.667 121.223 -0.397 0.000 1.989 164 L HA -0.188 4.151 4.340 -0.003 0.000 0.211 164 L C 2.454 179.179 176.870 -0.242 0.000 1.071 164 L CA 1.420 55.992 54.840 -0.448 0.000 0.749 164 L CB -0.332 41.244 42.059 -0.805 0.000 0.890 164 L HN 0.049 nan 8.230 nan 0.000 0.431 165 E N -0.486 119.590 120.200 -0.207 0.000 2.058 165 E HA -0.303 4.045 4.350 -0.003 0.000 0.194 165 E C 2.218 178.830 176.600 0.019 0.000 0.997 165 E CA 1.668 58.069 56.400 0.002 0.000 0.801 165 E CB -0.227 29.467 29.700 -0.009 0.000 0.746 165 E HN 0.427 nan 8.360 nan 0.000 0.450 166 Y N 0.366 120.592 120.300 -0.124 0.000 2.145 166 Y HA -0.191 4.357 4.550 -0.002 0.000 0.286 166 Y C 1.902 177.727 175.900 -0.125 0.000 1.145 166 Y CA 1.182 59.216 58.100 -0.110 0.000 1.148 166 Y CB -0.197 38.184 38.460 -0.131 0.000 0.981 166 Y HN 0.110 nan 8.280 nan 0.000 0.507 167 L N -0.210 120.859 121.223 -0.256 0.000 2.141 167 L HA -0.162 4.177 4.340 -0.003 0.000 0.209 167 L C 2.374 179.207 176.870 -0.062 0.000 1.094 167 L CA 2.053 56.663 54.840 -0.383 0.000 0.763 167 L CB -1.506 40.029 42.059 -0.873 0.000 0.908 167 L HN 0.253 nan 8.230 nan 0.000 0.437 168 T N -1.305 113.293 114.554 0.073 0.000 2.777 168 T HA -0.226 4.123 4.350 -0.003 0.000 0.266 168 T C 1.780 176.505 174.700 0.043 0.000 1.040 168 T CA 1.395 63.631 62.100 0.227 0.000 1.141 168 T CB 0.000 69.034 68.868 0.276 0.000 0.868 168 T HN 0.422 nan 8.240 nan 0.000 0.444 169 Q N 0.248 120.011 119.800 -0.063 0.000 2.079 169 Q HA -0.163 4.175 4.340 -0.003 0.000 0.200 169 Q C 2.243 178.147 176.000 -0.160 0.000 0.974 169 Q CA 1.070 56.807 55.803 -0.110 0.000 0.840 169 Q CB -0.028 28.629 28.738 -0.134 0.000 0.898 169 Q HN 0.333 nan 8.270 nan 0.000 0.430 170 Q N 0.742 120.372 119.800 -0.283 0.000 2.084 170 Q HA -0.142 4.197 4.340 -0.003 0.000 0.202 170 Q C 1.723 177.679 176.000 -0.074 0.000 0.978 170 Q CA 1.508 57.168 55.803 -0.238 0.000 0.844 170 Q CB -0.677 27.846 28.738 -0.359 0.000 0.898 170 Q HN 0.561 nan 8.270 nan 0.000 0.426 171 N N 0.045 118.740 118.700 -0.010 0.000 2.223 171 N HA -0.127 4.612 4.740 -0.003 0.000 0.185 171 N C 1.567 177.068 175.510 -0.014 0.000 1.016 171 N CA 1.052 54.117 53.050 0.025 0.000 0.863 171 N CB 0.187 38.708 38.487 0.056 0.000 0.983 171 N HN 0.183 nan 8.380 nan 0.000 0.429 172 A N 1.284 124.089 122.820 -0.025 0.000 1.898 172 A HA -0.035 4.284 4.320 -0.003 0.000 0.216 172 A C 2.186 179.752 177.584 -0.029 0.000 1.181 172 A CA 0.653 52.670 52.037 -0.032 0.000 0.620 172 A CB -0.518 18.462 19.000 -0.033 0.000 0.819 172 A HN 0.321 nan 8.150 nan 0.000 0.442 173 I N 0.265 120.815 120.570 -0.034 0.000 2.361 173 I HA -0.305 3.863 4.170 -0.003 0.000 0.251 173 I C 2.652 178.762 176.117 -0.011 0.000 1.133 173 I CA 1.694 62.979 61.300 -0.026 0.000 1.413 173 I CB -0.243 37.736 38.000 -0.035 0.000 1.073 173 I HN 0.494 nan 8.210 nan 0.000 0.424 174 R N 0.655 121.153 120.500 -0.002 0.000 2.189 174 R HA -0.099 4.239 4.340 -0.003 0.000 0.223 174 R C 1.597 177.897 176.300 0.001 0.000 1.092 174 R CA 1.766 57.874 56.100 0.013 0.000 0.989 174 R CB -0.808 29.519 30.300 0.045 0.000 0.876 174 R HN 0.409 nan 8.270 nan 0.000 0.457 175 T N -3.286 111.260 114.554 -0.013 0.000 3.003 175 T HA 0.189 4.537 4.350 -0.003 0.000 0.261 175 T C 0.167 174.855 174.700 -0.020 0.000 1.003 175 T CA -0.699 61.389 62.100 -0.020 0.000 0.917 175 T CB -0.073 68.776 68.868 -0.032 0.000 1.084 175 T HN -0.004 nan 8.240 nan 0.000 0.522 176 N N 2.198 120.887 118.700 -0.018 0.000 2.412 176 N HA 0.273 5.011 4.740 -0.003 0.000 0.258 176 N C 1.513 177.015 175.510 -0.013 0.000 1.236 176 N CA 0.473 53.514 53.050 -0.017 0.000 0.882 176 N CB 1.012 39.489 38.487 -0.016 0.000 1.066 176 N HN 0.423 nan 8.380 nan 0.000 0.465 177 G N 0.609 109.401 108.800 -0.012 0.000 2.471 177 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.219 177 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.219 177 G C 1.321 176.216 174.900 -0.009 0.000 1.125 177 G CA 0.963 46.057 45.100 -0.011 0.000 0.775 177 G HN 0.600 nan 8.290 nan 0.000 0.548 178 S N -0.135 115.560 115.700 -0.008 0.000 2.496 178 S HA 0.173 4.642 4.470 -0.003 0.000 0.224 178 S C 1.238 175.834 174.600 -0.005 0.000 0.996 178 S CA 0.175 58.372 58.200 -0.006 0.000 0.927 178 S CB 0.016 63.212 63.200 -0.006 0.000 0.774 178 S HN 0.089 nan 8.310 nan 0.000 0.524 179 S N 3.058 118.754 115.700 -0.006 0.000 2.562 179 S HA 0.356 4.824 4.470 -0.003 0.000 0.281 179 S C 0.664 175.263 174.600 -0.003 0.000 1.333 179 S CA -0.121 58.076 58.200 -0.004 0.000 1.052 179 S CB 0.793 63.990 63.200 -0.005 0.000 0.884 179 S HN 0.733 nan 8.310 nan 0.000 0.506 180 T N -0.141 114.413 114.554 -0.000 0.000 2.816 180 T HA 0.545 4.894 4.350 -0.003 0.000 0.282 180 T C 1.446 176.147 174.700 0.001 0.000 0.993 180 T CA -0.422 61.678 62.100 0.000 0.000 0.994 180 T CB 0.858 69.728 68.868 0.002 0.000 1.025 180 T HN 0.532 nan 8.240 nan 0.000 0.529 181 A N 1.027 123.848 122.820 0.001 0.000 1.908 181 A HA -0.099 4.220 4.320 -0.003 0.000 0.218 181 A C 2.592 180.179 177.584 0.006 0.000 1.181 181 A CA 1.223 53.261 52.037 0.002 0.000 0.627 181 A CB -0.755 18.245 19.000 0.000 0.000 0.818 181 A HN 0.860 nan 8.150 nan 0.000 0.445 182 R N -0.451 120.053 120.500 0.007 0.000 2.083 182 R HA -0.163 4.176 4.340 -0.003 0.000 0.237 182 R C 2.133 178.440 176.300 0.012 0.000 1.137 182 R CA 1.847 57.953 56.100 0.010 0.000 0.951 182 R CB -0.425 29.880 30.300 0.009 0.000 0.851 182 R HN 0.735 nan 8.270 nan 0.000 0.434 183 E N 0.191 120.397 120.200 0.011 0.000 2.051 183 E HA -0.155 4.194 4.350 -0.003 0.000 0.192 183 E C 2.031 178.639 176.600 0.013 0.000 0.991 183 E CA 1.209 57.616 56.400 0.012 0.000 0.799 183 E CB -0.146 29.559 29.700 0.007 0.000 0.748 183 E HN 0.334 nan 8.360 nan 0.000 0.449 184 A N 0.773 123.600 122.820 0.012 0.000 1.883 184 A HA -0.233 4.086 4.320 -0.003 0.000 0.217 184 A C 2.309 179.911 177.584 0.029 0.000 1.186 184 A CA 1.854 53.901 52.037 0.017 0.000 0.624 184 A CB -0.728 18.279 19.000 0.012 0.000 0.822 184 A HN 0.189 nan 8.150 nan 0.000 0.444 185 S N -0.739 114.976 115.700 0.024 0.000 2.356 185 S HA -0.049 4.419 4.470 -0.003 0.000 0.223 185 S C 2.253 176.870 174.600 0.029 0.000 1.032 185 S CA 1.516 59.732 58.200 0.027 0.000 1.005 185 S CB -0.494 62.717 63.200 0.017 0.000 0.867 185 S HN 0.816 nan 8.310 nan 0.000 0.449 186 A N 1.358 124.194 122.820 0.026 0.000 1.883 186 A HA 0.044 4.363 4.320 -0.003 0.000 0.217 186 A C 2.409 180.016 177.584 0.040 0.000 1.186 186 A CA 2.067 54.121 52.037 0.030 0.000 0.624 186 A CB -1.360 17.658 19.000 0.029 0.000 0.822 186 A HN 0.676 nan 8.150 nan 0.000 0.444 187 A N 0.026 122.868 122.820 0.037 0.000 1.902 187 A HA -0.235 4.084 4.320 -0.003 0.000 0.217 187 A C 1.961 179.591 177.584 0.077 0.000 1.181 187 A CA 2.169 54.230 52.037 0.039 0.000 0.623 187 A CB -0.878 18.132 19.000 0.017 0.000 0.818 187 A HN 0.681 nan 8.150 nan 0.000 0.443 188 N N -0.871 117.883 118.700 0.090 0.000 2.025 188 N HA -0.261 4.478 4.740 -0.003 0.000 0.194 188 N C 1.945 177.487 175.510 0.053 0.000 1.044 188 N CA 2.021 55.157 53.050 0.143 0.000 0.851 188 N CB -0.262 38.303 38.487 0.130 0.000 1.036 188 N HN 0.392 nan 8.380 nan 0.000 0.422 189 Q N 0.851 120.657 119.800 0.009 0.000 2.170 189 Q HA -0.149 4.190 4.340 -0.003 0.000 0.203 189 Q C 1.754 177.757 176.000 0.005 0.000 0.976 189 Q CA 1.620 57.404 55.803 -0.030 0.000 0.858 189 Q CB -0.321 28.409 28.738 -0.014 0.000 0.907 189 Q HN 0.615 nan 8.270 nan 0.000 0.433 190 E N -0.791 119.441 120.200 0.053 0.000 2.072 190 E HA -0.149 4.200 4.350 -0.003 0.000 0.191 190 E C 1.774 178.456 176.600 0.137 0.000 0.985 190 E CA 0.982 57.439 56.400 0.096 0.000 0.801 190 E CB -0.140 29.626 29.700 0.111 0.000 0.750 190 E HN 0.458 nan 8.360 nan 0.000 0.452 191 L N 0.535 121.846 121.223 0.147 0.000 2.093 191 L HA -0.167 4.172 4.340 -0.003 0.000 0.208 191 L C 2.568 179.560 176.870 0.204 0.000 1.085 191 L CA 0.775 55.753 54.840 0.229 0.000 0.755 191 L CB -0.331 41.947 42.059 0.364 0.000 0.904 191 L HN 0.239 nan 8.230 nan 0.000 0.435 192 L N -0.529 120.695 121.223 0.002 0.000 2.046 192 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 192 L C 2.235 179.104 176.870 -0.002 0.000 1.077 192 L CA 1.043 55.803 54.840 -0.134 0.000 0.747 192 L CB -0.524 41.328 42.059 -0.345 0.000 0.896 192 L HN 0.274 nan 8.230 nan 0.000 0.432 193 D N -0.999 119.422 120.400 0.035 0.000 2.117 193 D HA -0.238 4.400 4.640 -0.003 0.000 0.197 193 D C 1.887 178.239 176.300 0.087 0.000 0.987 193 D CA 1.248 55.276 54.000 0.048 0.000 0.829 193 D CB -0.167 40.666 40.800 0.056 0.000 0.961 193 D HN 0.308 nan 8.370 nan 0.000 0.460 194 Y N 1.206 121.528 120.300 0.037 0.000 2.242 194 Y HA -0.104 4.445 4.550 -0.003 0.000 0.291 194 Y C 2.151 178.081 175.900 0.051 0.000 1.137 194 Y CA 1.182 59.309 58.100 0.046 0.000 1.181 194 Y CB -0.241 38.259 38.460 0.067 0.000 0.989 194 Y HN -0.094 nan 8.280 nan 0.000 0.527 195 L N -0.512 120.847 121.223 0.227 0.000 2.141 195 L HA -0.167 4.172 4.340 -0.003 0.000 0.209 195 L C 2.729 179.616 176.870 0.029 0.000 1.094 195 L CA 0.907 55.842 54.840 0.159 0.000 0.763 195 L CB -0.842 41.352 42.059 0.224 0.000 0.908 195 L HN 0.321 nan 8.230 nan 0.000 0.437 196 A N 0.455 123.279 122.820 0.006 0.000 1.902 196 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 196 A C 2.207 179.757 177.584 -0.057 0.000 1.181 196 A CA 1.454 53.480 52.037 -0.019 0.000 0.623 196 A CB -0.563 18.425 19.000 -0.019 0.000 0.818 196 A HN 0.347 nan 8.150 nan 0.000 0.443 197 I N -0.578 119.923 120.570 -0.114 0.000 2.252 197 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 197 I C 2.443 178.461 176.117 -0.166 0.000 1.102 197 I CA 0.944 62.151 61.300 -0.156 0.000 1.385 197 I CB -0.295 37.559 38.000 -0.242 0.000 1.064 197 I HN 0.297 nan 8.210 nan 0.000 0.414 198 L N 0.178 121.272 121.223 -0.215 0.000 2.042 198 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 198 L C 2.602 179.439 176.870 -0.055 0.000 1.076 198 L CA 1.310 56.065 54.840 -0.142 0.000 0.749 198 L CB -0.284 41.719 42.059 -0.093 0.000 0.893 198 L HN 0.109 nan 8.230 nan 0.000 0.432 199 V N -0.478 119.417 119.914 -0.031 0.000 2.343 199 V HA -0.241 3.878 4.120 -0.003 0.000 0.247 199 V C 2.485 178.568 176.094 -0.017 0.000 1.051 199 V CA 1.542 63.839 62.300 -0.006 0.000 1.036 199 V CB -0.425 31.404 31.823 0.009 0.000 0.654 199 V HN 0.440 nan 8.190 nan 0.000 0.451 200 E N -0.044 120.137 120.200 -0.032 0.000 2.077 200 E HA -0.244 4.105 4.350 -0.003 0.000 0.193 200 E C 2.263 178.845 176.600 -0.031 0.000 0.989 200 E CA 1.370 57.752 56.400 -0.030 0.000 0.800 200 E CB -0.255 29.423 29.700 -0.038 0.000 0.746 200 E HN 0.705 nan 8.360 nan 0.000 0.452 201 Q N 0.089 119.864 119.800 -0.043 0.000 2.046 201 Q HA -0.062 4.277 4.340 -0.003 0.000 0.200 201 Q C 2.165 178.151 176.000 -0.024 0.000 0.975 201 Q CA 0.753 56.533 55.803 -0.038 0.000 0.836 201 Q CB -0.050 28.656 28.738 -0.054 0.000 0.896 201 Q HN 0.027 nan 8.270 nan 0.000 0.428 202 R N 0.676 121.164 120.500 -0.019 0.000 2.189 202 R HA -0.010 4.328 4.340 -0.003 0.000 0.223 202 R C 2.093 178.389 176.300 -0.006 0.000 1.092 202 R CA 0.692 56.787 56.100 -0.008 0.000 0.989 202 R CB -0.570 29.731 30.300 0.001 0.000 0.876 202 R HN 0.330 nan 8.270 nan 0.000 0.457 203 L N -0.086 121.133 121.223 -0.007 0.000 2.141 203 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 203 L C 2.129 178.995 176.870 -0.007 0.000 1.094 203 L CA 0.853 55.690 54.840 -0.005 0.000 0.763 203 L CB -0.121 41.935 42.059 -0.005 0.000 0.908 203 L HN -0.054 nan 8.230 nan 0.000 0.437 204 V N -1.133 118.775 119.914 -0.010 0.000 2.331 204 V HA -0.084 4.034 4.120 -0.003 0.000 0.242 204 V C 0.704 176.792 176.094 -0.010 0.000 1.034 204 V CA 0.995 63.289 62.300 -0.010 0.000 1.027 204 V CB -0.015 31.800 31.823 -0.013 0.000 0.667 204 V HN 0.236 nan 8.190 nan 0.000 0.457 205 E N 1.085 121.279 120.200 -0.011 0.000 2.593 205 E HA 0.301 4.650 4.350 -0.003 0.000 0.232 205 E C -2.734 173.861 176.600 -0.008 0.000 1.026 205 E CA -2.930 53.464 56.400 -0.010 0.000 0.772 205 E CB 1.054 30.748 29.700 -0.010 0.000 1.310 205 E HN 0.246 nan 8.360 nan 0.000 0.413 206 P HA 0.101 nan 4.420 nan 0.000 0.268 206 P C -0.414 176.882 177.300 -0.007 0.000 1.205 206 P CA -0.129 62.968 63.100 -0.006 0.000 0.771 206 P CB 1.165 32.861 31.700 -0.006 0.000 0.858 207 K N 1.003 121.400 120.400 -0.006 0.000 2.296 207 K HA 0.318 4.636 4.320 -0.003 0.000 0.243 207 K C -0.250 176.342 176.600 -0.014 0.000 1.082 207 K CA -0.672 55.609 56.287 -0.009 0.000 0.929 207 K CB 0.492 32.989 32.500 -0.005 0.000 1.353 207 K HN 0.342 nan 8.250 nan 0.000 0.536 208 D N 2.379 122.767 120.400 -0.021 0.000 2.564 208 D HA 0.146 4.785 4.640 -0.003 0.000 0.226 208 D C -1.209 175.068 176.300 -0.037 0.000 1.149 208 D CA 0.037 54.018 54.000 -0.032 0.000 0.994 208 D CB -0.284 40.491 40.800 -0.042 0.000 1.029 208 D HN 0.397 nan 8.370 nan 0.000 0.517 209 D N -0.881 119.505 120.400 -0.023 0.000 2.626 209 D HA 0.209 4.848 4.640 -0.003 0.000 0.278 209 D C 1.409 177.707 176.300 -0.004 0.000 1.211 209 D CA -0.698 53.292 54.000 -0.017 0.000 0.903 209 D CB 0.576 41.382 40.800 0.010 0.000 1.408 209 D HN -0.051 nan 8.370 nan 0.000 0.454 210 I N -0.077 120.499 120.570 0.010 0.000 2.179 210 I HA -0.189 3.979 4.170 -0.003 0.000 0.242 210 I C 2.111 178.261 176.117 0.054 0.000 1.088 210 I CA 1.006 62.326 61.300 0.033 0.000 1.357 210 I CB -0.316 37.726 38.000 0.071 0.000 1.051 210 I HN 0.389 nan 8.210 nan 0.000 0.409 211 I N 0.187 120.797 120.570 0.067 0.000 2.208 211 I HA -0.299 3.870 4.170 -0.003 0.000 0.245 211 I C 2.616 178.757 176.117 0.041 0.000 1.097 211 I CA 1.327 62.667 61.300 0.067 0.000 1.363 211 I CB -0.290 37.757 38.000 0.077 0.000 1.051 211 I HN 0.178 nan 8.210 nan 0.000 0.413 212 S N 0.474 116.190 115.700 0.027 0.000 2.368 212 S HA -0.176 4.292 4.470 -0.003 0.000 0.225 212 S C 1.924 176.529 174.600 0.009 0.000 1.030 212 S CA 1.269 59.477 58.200 0.013 0.000 0.999 212 S CB -0.138 63.064 63.200 0.004 0.000 0.844 212 S HN 0.382 nan 8.310 nan 0.000 0.459 213 K N 0.865 121.269 120.400 0.008 0.000 2.148 213 K HA 0.060 4.378 4.320 -0.003 0.000 0.204 213 K C 1.937 178.542 176.600 0.008 0.000 1.050 213 K CA 0.806 57.094 56.287 0.002 0.000 0.942 213 K CB -0.245 32.252 32.500 -0.004 0.000 0.724 213 K HN 0.273 nan 8.250 nan 0.000 0.446 214 L N 0.306 121.543 121.223 0.023 0.000 2.056 214 L HA -0.235 4.103 4.340 -0.003 0.000 0.207 214 L C 2.484 179.367 176.870 0.021 0.000 1.078 214 L CA 0.917 55.774 54.840 0.028 0.000 0.749 214 L CB -0.386 41.704 42.059 0.052 0.000 0.901 214 L HN 0.325 nan 8.230 nan 0.000 0.433 215 C N -0.796 118.516 119.300 0.020 0.000 2.462 215 C HA -0.154 4.304 4.460 -0.003 0.000 0.278 215 C C 2.925 177.920 174.990 0.008 0.000 1.253 215 C CA 1.458 60.484 59.018 0.014 0.000 1.713 215 C CB -0.868 26.879 27.740 0.012 0.000 2.049 215 C HN 0.520 nan 8.230 nan 0.000 0.477 216 T N 0.836 115.393 114.554 0.004 0.000 2.737 216 T HA -0.142 4.207 4.350 -0.003 0.000 0.265 216 T C 1.548 176.247 174.700 -0.002 0.000 1.038 216 T CA 1.528 63.628 62.100 -0.000 0.000 1.144 216 T CB -0.314 68.552 68.868 -0.004 0.000 0.866 216 T HN 0.667 nan 8.240 nan 0.000 0.434 217 E N 0.337 120.534 120.200 -0.004 0.000 2.230 217 E HA 0.008 4.357 4.350 -0.003 0.000 0.192 217 E C 2.284 178.880 176.600 -0.008 0.000 0.987 217 E CA 0.555 56.950 56.400 -0.009 0.000 0.841 217 E CB 0.161 29.851 29.700 -0.017 0.000 0.783 217 E HN 0.361 nan 8.360 nan 0.000 0.481 218 Q N -0.418 119.382 119.800 -0.001 0.000 2.580 218 Q HA 0.096 4.435 4.340 -0.003 0.000 0.239 218 Q C 2.402 178.412 176.000 0.016 0.000 0.873 218 Q CA 0.416 56.221 55.803 0.004 0.000 0.951 218 Q CB 0.083 28.821 28.738 0.000 0.000 1.172 218 Q HN 0.119 nan 8.270 nan 0.000 0.616 219 V N 2.131 122.056 119.914 0.017 0.000 2.244 219 V HA -0.211 3.907 4.120 -0.003 0.000 0.244 219 V C 2.296 178.399 176.094 0.015 0.000 1.042 219 V CA 1.936 64.248 62.300 0.019 0.000 1.006 219 V CB -0.470 31.364 31.823 0.019 0.000 0.641 219 V HN 0.246 nan 8.190 nan 0.000 0.446 220 K N 0.095 120.502 120.400 0.010 0.000 2.044 220 K HA -0.161 4.157 4.320 -0.003 0.000 0.210 220 K C -0.031 176.575 176.600 0.009 0.000 1.049 220 K CA 2.101 58.392 56.287 0.008 0.000 0.927 220 K CB -1.262 31.241 32.500 0.004 0.000 0.713 220 K HN 0.462 nan 8.250 nan 0.000 0.443 221 P HA 0.009 nan 4.420 nan 0.000 0.234 221 P C 0.291 177.602 177.300 0.018 0.000 1.167 221 P CA 1.251 64.359 63.100 0.012 0.000 0.763 221 P CB 0.258 31.965 31.700 0.012 0.000 0.835 222 G N -0.678 108.134 108.800 0.020 0.000 2.141 222 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.242 222 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.242 222 G C 1.066 175.987 174.900 0.036 0.000 0.982 222 G CA 0.229 45.343 45.100 0.024 0.000 0.662 222 G HN 0.224 nan 8.290 nan 0.000 0.527 223 N N 0.176 118.901 118.700 0.042 0.000 2.244 223 N HA 0.071 4.810 4.740 -0.003 0.000 0.183 223 N C 1.352 176.908 175.510 0.075 0.000 1.016 223 N CA 1.759 54.850 53.050 0.068 0.000 0.866 223 N CB 0.007 38.529 38.487 0.059 0.000 0.980 223 N HN 0.994 nan 8.380 nan 0.000 0.430 224 I N -2.684 117.918 120.570 0.054 0.000 3.102 224 I HA 0.421 4.589 4.170 -0.003 0.000 0.310 224 I C -1.492 174.649 176.117 0.040 0.000 1.246 224 I CA -1.193 60.140 61.300 0.055 0.000 0.979 224 I CB 2.302 40.338 38.000 0.059 0.000 1.267 224 I HN -0.231 nan 8.210 nan 0.000 0.451 225 D N 1.839 122.262 120.400 0.038 0.000 2.437 225 D HA 0.369 5.007 4.640 -0.003 0.000 0.259 225 D C 0.453 176.770 176.300 0.028 0.000 1.118 225 D CA -0.742 53.275 54.000 0.028 0.000 1.017 225 D CB 1.175 41.989 40.800 0.023 0.000 1.120 225 D HN 0.568 nan 8.370 nan 0.000 0.541 226 K N -0.268 120.144 120.400 0.021 0.000 2.044 226 K HA -0.179 4.140 4.320 -0.003 0.000 0.210 226 K C 2.076 178.689 176.600 0.023 0.000 1.049 226 K CA 1.946 58.244 56.287 0.019 0.000 0.927 226 K CB -0.426 32.080 32.500 0.010 0.000 0.713 226 K HN 0.583 nan 8.250 nan 0.000 0.443 227 S N 1.357 117.067 115.700 0.018 0.000 2.399 227 S HA -0.164 4.304 4.470 -0.003 0.000 0.231 227 S C 1.478 176.096 174.600 0.029 0.000 1.022 227 S CA 1.401 59.610 58.200 0.015 0.000 0.983 227 S CB -0.238 62.965 63.200 0.005 0.000 0.803 227 S HN 0.173 nan 8.310 nan 0.000 0.480 228 D N 2.449 122.873 120.400 0.039 0.000 2.117 228 D HA 0.070 4.709 4.640 -0.003 0.000 0.198 228 D C 2.317 178.661 176.300 0.073 0.000 0.982 228 D CA 1.424 55.458 54.000 0.057 0.000 0.828 228 D CB -0.686 40.151 40.800 0.061 0.000 0.967 228 D HN 0.541 nan 8.370 nan 0.000 0.464 229 A N 0.743 123.602 122.820 0.066 0.000 1.902 229 A HA -0.137 4.182 4.320 -0.003 0.000 0.217 229 A C 2.553 180.193 177.584 0.094 0.000 1.181 229 A CA 1.174 53.257 52.037 0.077 0.000 0.623 229 A CB -0.774 18.261 19.000 0.059 0.000 0.818 229 A HN 0.136 nan 8.150 nan 0.000 0.443 230 V N 0.050 120.009 119.914 0.076 0.000 2.295 230 V HA -0.268 3.851 4.120 -0.003 0.000 0.246 230 V C 2.758 178.929 176.094 0.127 0.000 1.049 230 V CA 2.110 64.462 62.300 0.087 0.000 1.024 230 V CB -0.693 31.151 31.823 0.035 0.000 0.648 230 V HN 0.555 nan 8.190 nan 0.000 0.447 231 Q N -0.683 119.178 119.800 0.101 0.000 2.119 231 Q HA -0.069 4.269 4.340 -0.003 0.000 0.201 231 Q C 2.206 178.309 176.000 0.170 0.000 0.972 231 Q CA 1.602 57.487 55.803 0.137 0.000 0.847 231 Q CB -0.304 28.481 28.738 0.078 0.000 0.903 231 Q HN 0.607 nan 8.270 nan 0.000 0.433 232 I N 0.514 121.171 120.570 0.146 0.000 2.252 232 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 232 I C 2.314 178.538 176.117 0.179 0.000 1.102 232 I CA 1.028 62.425 61.300 0.161 0.000 1.385 232 I CB -0.370 37.747 38.000 0.194 0.000 1.064 232 I HN 0.052 nan 8.210 nan 0.000 0.414 233 A N 0.417 123.352 122.820 0.191 0.000 1.933 233 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 233 A C 2.212 179.930 177.584 0.224 0.000 1.175 233 A CA 1.362 53.521 52.037 0.204 0.000 0.628 233 A CB -0.897 18.224 19.000 0.201 0.000 0.814 233 A HN 0.432 nan 8.150 nan 0.000 0.444 234 F N 0.203 120.199 119.950 0.078 0.000 2.146 234 F HA -0.108 4.417 4.527 -0.003 0.000 0.298 234 F C 1.846 177.659 175.800 0.021 0.000 1.096 234 F CA 1.497 59.532 58.000 0.059 0.000 1.275 234 F CB -0.329 38.700 39.000 0.047 0.000 1.008 234 F HN 0.223 nan 8.300 nan 0.000 0.480 235 L N 0.306 121.542 121.223 0.022 0.000 2.017 235 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 235 L C 2.081 178.869 176.870 -0.136 0.000 1.073 235 L CA 1.826 56.588 54.840 -0.129 0.000 0.745 235 L CB -0.960 41.003 42.059 -0.160 0.000 0.894 235 L HN 0.212 nan 8.230 nan 0.000 0.432 236 L N -1.068 120.140 121.223 -0.024 0.000 2.127 236 L HA -0.203 4.135 4.340 -0.003 0.000 0.211 236 L C 2.450 179.297 176.870 -0.039 0.000 1.089 236 L CA 1.149 56.001 54.840 0.019 0.000 0.757 236 L CB -0.632 41.523 42.059 0.161 0.000 0.899 236 L HN 0.433 nan 8.230 nan 0.000 0.434 237 L N -0.002 121.157 121.223 -0.105 0.000 2.034 237 L HA -0.080 4.258 4.340 -0.003 0.000 0.203 237 L C 2.388 179.089 176.870 -0.281 0.000 1.074 237 L CA 1.823 56.544 54.840 -0.198 0.000 0.748 237 L CB -0.426 41.520 42.059 -0.187 0.000 0.905 237 L HN 0.102 nan 8.230 nan 0.000 0.439 238 V N -2.129 117.532 119.914 -0.422 0.000 2.871 238 V HA 0.124 4.242 4.120 -0.003 0.000 0.256 238 V C 2.447 178.395 176.094 -0.243 0.000 1.082 238 V CA 1.035 63.101 62.300 -0.389 0.000 1.105 238 V CB -1.514 29.944 31.823 -0.608 0.000 0.713 238 V HN 0.454 nan 8.190 nan 0.000 0.473 239 A N 1.409 124.106 122.820 -0.206 0.000 1.883 239 A HA 0.076 4.395 4.320 -0.003 0.000 0.217 239 A C 2.222 179.751 177.584 -0.091 0.000 1.186 239 A CA 2.170 54.128 52.037 -0.133 0.000 0.624 239 A CB -1.155 17.776 19.000 -0.114 0.000 0.822 239 A HN 0.906 nan 8.150 nan 0.000 0.444 240 G N -2.141 106.611 108.800 -0.079 0.000 3.274 240 G HA2 0.134 4.092 3.960 -0.003 0.000 0.250 240 G HA3 0.134 4.092 3.960 -0.003 0.000 0.250 240 G C 0.912 175.783 174.900 -0.049 0.000 1.024 240 G CA 0.754 45.828 45.100 -0.045 0.000 0.840 240 G HN 0.480 nan 8.290 nan 0.000 0.522 241 N N 1.618 120.265 118.700 -0.087 0.000 2.025 241 N HA -0.089 4.650 4.740 -0.003 0.000 0.194 241 N C 2.520 177.984 175.510 -0.076 0.000 1.044 241 N CA 1.909 54.902 53.050 -0.095 0.000 0.851 241 N CB -0.091 38.306 38.487 -0.150 0.000 1.036 241 N HN 0.192 nan 8.380 nan 0.000 0.422 242 A N -0.733 122.041 122.820 -0.077 0.000 1.948 242 A HA -0.180 4.139 4.320 -0.003 0.000 0.220 242 A C 2.275 179.833 177.584 -0.042 0.000 1.177 242 A CA 2.254 54.256 52.037 -0.059 0.000 0.636 242 A CB -1.275 17.691 19.000 -0.056 0.000 0.815 242 A HN 0.452 nan 8.150 nan 0.000 0.449 243 T N -0.196 114.334 114.554 -0.040 0.000 2.708 243 T HA -0.139 4.210 4.350 -0.003 0.000 0.266 243 T C 1.985 176.680 174.700 -0.009 0.000 1.037 243 T CA 1.575 63.658 62.100 -0.028 0.000 1.146 243 T CB -0.250 68.594 68.868 -0.039 0.000 0.865 243 T HN 0.284 nan 8.240 nan 0.000 0.435 244 M N 0.976 120.574 119.600 -0.005 0.000 2.080 244 M HA -0.081 4.397 4.480 -0.003 0.000 0.260 244 M C 2.493 178.791 176.300 -0.003 0.000 1.068 244 M CA 1.231 56.540 55.300 0.014 0.000 1.109 244 M CB -1.360 31.241 32.600 0.002 0.000 1.342 244 M HN 0.139 nan 8.290 nan 0.000 0.405 245 V N 1.024 120.916 119.914 -0.036 0.000 2.287 245 V HA -0.302 3.817 4.120 -0.003 0.000 0.248 245 V C 2.192 178.280 176.094 -0.009 0.000 1.053 245 V CA 1.861 64.132 62.300 -0.048 0.000 1.027 245 V CB -0.963 30.825 31.823 -0.059 0.000 0.646 245 V HN 0.444 nan 8.190 nan 0.000 0.447 246 N N -0.517 118.182 118.700 -0.002 0.000 2.166 246 N HA -0.112 4.627 4.740 -0.003 0.000 0.186 246 N C 1.732 177.266 175.510 0.041 0.000 1.019 246 N CA 1.294 54.350 53.050 0.010 0.000 0.856 246 N CB -0.293 38.193 38.487 -0.001 0.000 0.993 246 N HN 0.299 nan 8.380 nan 0.000 0.426 247 M N 0.482 120.120 119.600 0.063 0.000 2.132 247 M HA -0.001 4.478 4.480 -0.003 0.000 0.263 247 M C 2.139 178.578 176.300 0.233 0.000 1.065 247 M CA 0.807 56.181 55.300 0.124 0.000 1.122 247 M CB -0.870 31.806 32.600 0.127 0.000 1.365 247 M HN 0.085 nan 8.290 nan 0.000 0.411 248 I N 0.066 120.764 120.570 0.214 0.000 2.179 248 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 248 I C 2.580 178.892 176.117 0.326 0.000 1.088 248 I CA 1.249 62.729 61.300 0.299 0.000 1.357 248 I CB -0.573 37.462 38.000 0.058 0.000 1.051 248 I HN 0.208 nan 8.210 nan 0.000 0.409 249 A N 0.857 123.780 122.820 0.172 0.000 1.877 249 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 249 A C 2.290 179.961 177.584 0.144 0.000 1.186 249 A CA 1.437 53.552 52.037 0.131 0.000 0.620 249 A CB -0.905 18.120 19.000 0.042 0.000 0.822 249 A HN 0.382 nan 8.150 nan 0.000 0.443 250 L N -0.676 120.612 121.223 0.107 0.000 2.131 250 L HA -0.121 4.218 4.340 -0.003 0.000 0.210 250 L C 2.783 179.751 176.870 0.163 0.000 1.092 250 L CA 0.917 55.782 54.840 0.041 0.000 0.759 250 L CB -0.675 41.293 42.059 -0.151 0.000 0.903 250 L HN 0.511 nan 8.230 nan 0.000 0.435 251 G N -0.495 108.486 108.800 0.302 0.000 2.421 251 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.216 251 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.216 251 G C 1.579 176.729 174.900 0.416 0.000 1.171 251 G CA 0.870 46.162 45.100 0.320 0.000 0.775 251 G HN 0.183 nan 8.290 nan 0.000 0.543 252 V N 1.567 121.813 119.914 0.554 0.000 2.343 252 V HA -0.114 4.004 4.120 -0.003 0.000 0.247 252 V C 3.327 179.564 176.094 0.239 0.000 1.051 252 V CA 1.994 64.570 62.300 0.459 0.000 1.036 252 V CB -0.861 31.172 31.823 0.351 0.000 0.654 252 V HN 0.474 nan 8.190 nan 0.000 0.451 253 A N -0.201 122.715 122.820 0.160 0.000 1.902 253 A HA -0.235 4.084 4.320 -0.003 0.000 0.217 253 A C 2.407 180.018 177.584 0.044 0.000 1.181 253 A CA 2.559 54.644 52.037 0.080 0.000 0.623 253 A CB -1.043 17.991 19.000 0.057 0.000 0.818 253 A HN 0.497 nan 8.150 nan 0.000 0.443 254 T N 0.510 115.093 114.554 0.049 0.000 2.684 254 T HA -0.119 4.230 4.350 -0.003 0.000 0.267 254 T C 1.796 176.423 174.700 -0.122 0.000 1.036 254 T CA 1.557 63.600 62.100 -0.095 0.000 1.148 254 T CB -0.411 68.297 68.868 -0.266 0.000 0.863 254 T HN 0.362 nan 8.240 nan 0.000 0.436 255 L N 0.629 121.837 121.223 -0.025 0.000 2.083 255 L HA -0.086 4.252 4.340 -0.003 0.000 0.209 255 L C 2.952 179.783 176.870 -0.067 0.000 1.083 255 L CA 1.107 55.907 54.840 -0.068 0.000 0.752 255 L CB -0.567 41.399 42.059 -0.155 0.000 0.899 255 L HN 0.249 nan 8.230 nan 0.000 0.433 256 A N -0.834 121.968 122.820 -0.030 0.000 1.969 256 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 256 A C 2.208 179.734 177.584 -0.096 0.000 1.169 256 A CA 1.090 53.109 52.037 -0.031 0.000 0.635 256 A CB -0.265 18.741 19.000 0.010 0.000 0.810 256 A HN 0.431 nan 8.150 nan 0.000 0.445 257 Q N -0.473 119.208 119.800 -0.198 0.000 2.297 257 Q HA -0.068 4.270 4.340 -0.003 0.000 0.204 257 Q C -0.196 175.478 176.000 -0.543 0.000 0.962 257 Q CA 0.794 56.366 55.803 -0.385 0.000 0.879 257 Q CB -0.009 28.405 28.738 -0.540 0.000 0.947 257 Q HN 0.775 nan 8.270 nan 0.000 0.462 258 H N -0.559 118.485 119.070 -0.044 0.000 2.423 258 H HA 0.218 4.772 4.556 -0.003 0.000 0.237 258 H C -1.831 173.477 175.328 -0.034 0.000 1.391 258 H CA -2.211 53.819 56.048 -0.030 0.000 1.453 258 H CB 1.115 30.863 29.762 -0.024 0.000 1.484 258 H HN -0.046 nan 8.280 nan 0.000 0.505 259 P HA -0.233 nan 4.420 nan 0.000 0.217 259 P C 1.511 178.813 177.300 0.003 0.000 1.158 259 P CA 1.571 64.674 63.100 0.003 0.000 0.887 259 P CB 0.509 32.212 31.700 0.005 0.000 0.792 260 D N -1.391 119.027 120.400 0.029 0.000 2.178 260 D HA -0.171 4.468 4.640 -0.003 0.000 0.201 260 D C 1.952 178.259 176.300 0.012 0.000 0.980 260 D CA 1.105 55.116 54.000 0.017 0.000 0.842 260 D CB -0.347 40.468 40.800 0.025 0.000 0.948 260 D HN 0.228 nan 8.370 nan 0.000 0.472 261 Q N -0.652 119.172 119.800 0.039 0.000 2.123 261 Q HA -0.094 4.244 4.340 -0.003 0.000 0.199 261 Q C 2.123 178.090 176.000 -0.055 0.000 0.966 261 Q CA 0.573 56.401 55.803 0.042 0.000 0.845 261 Q CB -0.117 28.708 28.738 0.144 0.000 0.907 261 Q HN 0.321 nan 8.270 nan 0.000 0.439 262 L N 1.018 122.177 121.223 -0.107 0.000 2.056 262 L HA -0.042 4.297 4.340 -0.003 0.000 0.207 262 L C 2.196 178.944 176.870 -0.203 0.000 1.078 262 L CA 1.945 56.630 54.840 -0.258 0.000 0.749 262 L CB -0.901 40.997 42.059 -0.268 0.000 0.901 262 L HN 0.089 nan 8.230 nan 0.000 0.433 263 A N -0.954 121.803 122.820 -0.105 0.000 1.908 263 A HA -0.271 4.048 4.320 -0.003 0.000 0.218 263 A C 2.194 179.745 177.584 -0.056 0.000 1.181 263 A CA 1.928 53.925 52.037 -0.066 0.000 0.627 263 A CB -0.590 18.392 19.000 -0.031 0.000 0.818 263 A HN 0.667 nan 8.150 nan 0.000 0.445 264 Q N -1.294 118.479 119.800 -0.045 0.000 2.084 264 Q HA -0.137 4.201 4.340 -0.003 0.000 0.202 264 Q C 2.089 178.069 176.000 -0.033 0.000 0.978 264 Q CA 1.407 57.196 55.803 -0.022 0.000 0.844 264 Q CB -0.292 28.447 28.738 0.000 0.000 0.898 264 Q HN 0.580 nan 8.270 nan 0.000 0.426 265 L N 1.121 122.293 121.223 -0.085 0.000 2.056 265 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 265 L C 1.916 178.749 176.870 -0.063 0.000 1.078 265 L CA 1.777 56.559 54.840 -0.096 0.000 0.749 265 L CB -0.179 41.733 42.059 -0.245 0.000 0.901 265 L HN -0.019 nan 8.230 nan 0.000 0.433 266 K N -0.714 119.628 120.400 -0.097 0.000 2.057 266 K HA -0.095 4.223 4.320 -0.003 0.000 0.207 266 K C 1.976 178.579 176.600 0.004 0.000 1.049 266 K CA 1.344 57.614 56.287 -0.029 0.000 0.931 266 K CB -0.304 32.171 32.500 -0.041 0.000 0.714 266 K HN 0.461 nan 8.250 nan 0.000 0.440 267 A N 1.014 123.830 122.820 -0.006 0.000 2.066 267 A HA -0.078 4.240 4.320 -0.003 0.000 0.218 267 A C 0.764 178.358 177.584 0.016 0.000 1.157 267 A CA 0.929 52.971 52.037 0.007 0.000 0.670 267 A CB -0.015 18.988 19.000 0.004 0.000 0.804 267 A HN 0.256 nan 8.150 nan 0.000 0.453 268 N N -1.157 117.553 118.700 0.018 0.000 2.710 268 N HA 0.201 4.940 4.740 -0.003 0.000 0.244 268 N C -2.632 172.905 175.510 0.045 0.000 1.321 268 N CA -1.646 51.423 53.050 0.031 0.000 0.758 268 N CB 1.246 39.752 38.487 0.032 0.000 1.284 268 N HN -0.111 nan 8.380 nan 0.000 0.530 269 P HA -0.046 nan 4.420 nan 0.000 0.226 269 P C 0.725 178.079 177.300 0.091 0.000 1.146 269 P CA 0.706 63.853 63.100 0.078 0.000 0.773 269 P CB 0.368 32.113 31.700 0.075 0.000 0.772 270 S N -0.490 115.255 115.700 0.074 0.000 2.515 270 S HA 0.050 4.518 4.470 -0.003 0.000 0.231 270 S C 1.551 176.209 174.600 0.096 0.000 0.987 270 S CA 0.505 58.752 58.200 0.078 0.000 0.936 270 S CB -0.714 62.522 63.200 0.060 0.000 0.766 270 S HN 0.217 nan 8.310 nan 0.000 0.528 271 L N 0.610 121.896 121.223 0.105 0.000 2.591 271 L HA 0.191 4.529 4.340 -0.003 0.000 0.228 271 L C 2.325 179.313 176.870 0.196 0.000 1.133 271 L CA 0.114 55.033 54.840 0.132 0.000 0.880 271 L CB -0.480 41.647 42.059 0.113 0.000 1.033 271 L HN 0.258 nan 8.230 nan 0.000 0.450 272 A N 1.356 124.298 122.820 0.203 0.000 1.883 272 A HA -0.123 4.196 4.320 -0.003 0.000 0.217 272 A C -0.109 177.660 177.584 0.308 0.000 1.186 272 A CA 1.591 53.809 52.037 0.302 0.000 0.624 272 A CB -1.565 17.606 19.000 0.285 0.000 0.822 272 A HN 0.266 nan 8.150 nan 0.000 0.444 273 P HA -0.240 nan 4.420 nan 0.000 0.215 273 P C 1.614 178.993 177.300 0.132 0.000 1.157 273 P CA 1.821 65.011 63.100 0.150 0.000 0.874 273 P CB -0.258 31.500 31.700 0.096 0.000 0.790 274 Q N -1.652 118.242 119.800 0.156 0.000 2.172 274 Q HA -0.158 4.181 4.340 -0.003 0.000 0.200 274 Q C 2.075 178.200 176.000 0.207 0.000 0.964 274 Q CA 1.054 56.961 55.803 0.174 0.000 0.855 274 Q CB -1.292 27.572 28.738 0.211 0.000 0.918 274 Q HN 0.200 nan 8.270 nan 0.000 0.444 275 F N 1.984 122.005 119.950 0.119 0.000 2.146 275 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 275 F C 1.925 177.804 175.800 0.132 0.000 1.096 275 F CA 1.019 59.092 58.000 0.121 0.000 1.275 275 F CB -0.179 38.877 39.000 0.093 0.000 1.008 275 F HN -0.126 nan 8.300 nan 0.000 0.480 276 V N 0.291 120.213 119.914 0.013 0.000 2.427 276 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 276 V C 2.370 178.443 176.094 -0.035 0.000 1.051 276 V CA 2.058 64.335 62.300 -0.038 0.000 1.048 276 V CB -0.599 31.334 31.823 0.184 0.000 0.666 276 V HN 0.265 nan 8.190 nan 0.000 0.456 277 E N 0.515 120.706 120.200 -0.015 0.000 2.058 277 E HA -0.253 4.096 4.350 -0.003 0.000 0.194 277 E C 2.126 178.771 176.600 0.075 0.000 0.997 277 E CA 1.747 58.095 56.400 -0.087 0.000 0.801 277 E CB -0.255 29.258 29.700 -0.312 0.000 0.746 277 E HN 0.613 nan 8.360 nan 0.000 0.450 278 E N -0.384 119.897 120.200 0.136 0.000 2.106 278 E HA -0.127 4.221 4.350 -0.003 0.000 0.192 278 E C 1.948 178.477 176.600 -0.117 0.000 0.984 278 E CA 0.803 57.178 56.400 -0.042 0.000 0.806 278 E CB -0.419 28.945 29.700 -0.559 0.000 0.750 278 E HN 0.290 nan 8.360 nan 0.000 0.458 279 L N -0.104 121.062 121.223 -0.095 0.000 2.046 279 L HA -0.142 4.197 4.340 -0.003 0.000 0.208 279 L C 2.034 178.990 176.870 0.144 0.000 1.077 279 L CA 1.721 56.620 54.840 0.098 0.000 0.747 279 L CB -0.594 41.322 42.059 -0.237 0.000 0.896 279 L HN 0.282 nan 8.230 nan 0.000 0.432 280 C N -0.551 118.797 119.300 0.081 0.000 2.456 280 C HA -0.019 4.439 4.460 -0.003 0.000 0.279 280 C C 2.812 177.828 174.990 0.042 0.000 1.427 280 C CA 0.771 59.827 59.018 0.062 0.000 1.778 280 C CB -1.290 26.529 27.740 0.132 0.000 1.842 280 C HN 0.567 nan 8.230 nan 0.000 0.531 281 R N -0.709 119.832 120.500 0.069 0.000 2.074 281 R HA -0.031 4.307 4.340 -0.003 0.000 0.218 281 R C 2.272 178.566 176.300 -0.011 0.000 1.137 281 R CA 0.827 56.928 56.100 0.001 0.000 0.998 281 R CB -0.631 29.650 30.300 -0.031 0.000 0.895 281 R HN 0.483 nan 8.270 nan 0.000 0.442 282 Y N 0.878 121.117 120.300 -0.102 0.000 2.145 282 Y HA -0.132 4.417 4.550 -0.003 0.000 0.286 282 Y C 0.468 176.278 175.900 -0.150 0.000 1.145 282 Y CA 1.497 59.523 58.100 -0.123 0.000 1.148 282 Y CB 0.164 38.615 38.460 -0.015 0.000 0.981 282 Y HN 0.124 nan 8.280 nan 0.000 0.507 283 H N 0.630 119.810 119.070 0.183 0.000 2.680 283 H HA 0.264 4.819 4.556 -0.002 0.000 0.260 283 H C -0.525 174.807 175.328 0.008 0.000 1.328 283 H CA -0.313 55.779 56.048 0.074 0.000 1.269 283 H CB 0.187 30.044 29.762 0.160 0.000 1.446 283 H HN 0.024 nan 8.280 nan 0.000 0.527 284 T N 2.672 117.265 114.554 0.066 0.000 3.185 284 T HA 0.168 4.516 4.350 -0.003 0.000 0.287 284 T C 1.493 176.197 174.700 0.007 0.000 1.051 284 T CA -0.168 61.932 62.100 -0.001 0.000 1.051 284 T CB 0.263 69.115 68.868 -0.026 0.000 1.034 284 T HN 0.583 nan 8.240 nan 0.000 0.685 285 A N 3.193 126.009 122.820 -0.008 0.000 2.168 285 A HA 0.163 4.482 4.320 -0.003 0.000 0.215 285 A C 1.059 178.623 177.584 -0.033 0.000 1.152 285 A CA 0.455 52.485 52.037 -0.012 0.000 0.716 285 A CB 0.190 19.180 19.000 -0.017 0.000 0.794 285 A HN 0.562 nan 8.150 nan 0.000 0.465 286 V N -0.031 119.847 119.914 -0.060 0.000 2.266 286 V HA 0.473 4.592 4.120 -0.003 0.000 0.266 286 V C 0.751 176.826 176.094 -0.033 0.000 1.036 286 V CA 0.211 62.480 62.300 -0.051 0.000 0.828 286 V CB 0.424 32.200 31.823 -0.078 0.000 1.081 286 V HN 0.407 nan 8.190 nan 0.000 0.449 287 A N 3.837 126.655 122.820 -0.002 0.000 2.348 287 A HA 0.450 4.768 4.320 -0.003 0.000 0.224 287 A C 1.044 178.656 177.584 0.046 0.000 1.227 287 A CA 0.333 52.381 52.037 0.019 0.000 0.885 287 A CB 0.221 19.256 19.000 0.057 0.000 0.933 287 A HN 0.644 nan 8.150 nan 0.000 0.506 288 L N -1.274 119.972 121.223 0.040 0.000 3.066 288 L HA 0.324 4.662 4.340 -0.003 0.000 0.265 288 L C 1.736 178.630 176.870 0.040 0.000 1.232 288 L CA 0.437 55.315 54.840 0.063 0.000 1.031 288 L CB 0.560 42.651 42.059 0.054 0.000 1.379 288 L HN 0.286 nan 8.230 nan 0.000 0.563 289 A N 0.055 122.889 122.820 0.023 0.000 2.147 289 A HA 0.285 4.604 4.320 -0.003 0.000 0.211 289 A C 1.146 178.738 177.584 0.013 0.000 1.160 289 A CA 0.214 52.264 52.037 0.021 0.000 0.781 289 A CB -0.030 18.979 19.000 0.014 0.000 0.842 289 A HN 0.325 nan 8.150 nan 0.000 0.475 290 I N 1.707 122.278 120.570 0.001 0.000 2.224 290 I HA 0.146 4.315 4.170 -0.003 0.000 0.293 290 I C -0.529 175.563 176.117 -0.041 0.000 1.155 290 I CA 0.143 61.434 61.300 -0.014 0.000 1.297 290 I CB -0.064 37.931 38.000 -0.008 0.000 1.487 290 I HN 0.132 nan 8.210 nan 0.000 0.564 291 K N 6.061 126.431 120.400 -0.050 0.000 2.318 291 K HA 0.754 5.072 4.320 -0.003 0.000 0.249 291 K C -0.487 176.043 176.600 -0.116 0.000 0.942 291 K CA -1.078 55.119 56.287 -0.149 0.000 0.808 291 K CB 2.692 35.023 32.500 -0.282 0.000 1.189 291 K HN 0.295 nan 8.250 nan 0.000 0.428 292 R N 0.411 120.802 120.500 -0.182 0.000 2.766 292 R HA 0.494 4.833 4.340 -0.003 0.000 0.270 292 R C -1.015 175.249 176.300 -0.060 0.000 1.035 292 R CA -0.863 55.218 56.100 -0.033 0.000 0.911 292 R CB 1.984 32.279 30.300 -0.008 0.000 1.243 292 R HN 0.646 nan 8.270 nan 0.000 0.460 293 T N 0.388 114.989 114.554 0.079 0.000 2.886 293 T HA 0.540 4.889 4.350 -0.003 0.000 0.292 293 T C -0.607 174.136 174.700 0.072 0.000 1.012 293 T CA -0.664 61.488 62.100 0.088 0.000 0.982 293 T CB 2.012 70.987 68.868 0.177 0.000 1.018 293 T HN 0.641 nan 8.240 nan 0.000 0.451 294 A N 2.390 125.248 122.820 0.063 0.000 2.409 294 A HA 0.331 4.649 4.320 -0.003 0.000 0.267 294 A C 1.230 178.844 177.584 0.049 0.000 1.127 294 A CA -0.305 51.761 52.037 0.048 0.000 0.795 294 A CB 0.194 19.221 19.000 0.045 0.000 1.061 294 A HN 0.904 nan 8.150 nan 0.000 0.502 295 K N 0.965 121.389 120.400 0.039 0.000 2.228 295 K HA -0.019 4.299 4.320 -0.003 0.000 0.202 295 K C 0.344 176.963 176.600 0.032 0.000 1.051 295 K CA 1.458 57.767 56.287 0.037 0.000 0.960 295 K CB 0.130 32.648 32.500 0.030 0.000 0.743 295 K HN 0.957 nan 8.250 nan 0.000 0.458 296 E N -0.042 120.175 120.200 0.030 0.000 2.437 296 E HA 0.192 4.541 4.350 -0.003 0.000 0.280 296 E C -1.629 174.986 176.600 0.024 0.000 1.044 296 E CA -1.022 55.394 56.400 0.026 0.000 0.826 296 E CB 0.578 30.291 29.700 0.023 0.000 1.358 296 E HN -0.244 nan 8.360 nan 0.000 0.459 297 D N 0.434 120.845 120.400 0.019 0.000 2.525 297 D HA 0.244 4.883 4.640 -0.003 0.000 0.235 297 D C -0.950 175.354 176.300 0.007 0.000 1.137 297 D CA 0.379 54.383 54.000 0.007 0.000 0.868 297 D CB 1.348 42.149 40.800 0.002 0.000 1.180 297 D HN 0.289 nan 8.370 nan 0.000 0.465 298 V N 3.607 123.515 119.914 -0.011 0.000 2.733 298 V HA 0.378 4.496 4.120 -0.003 0.000 0.306 298 V C -1.050 175.007 176.094 -0.060 0.000 1.084 298 V CA -0.746 61.564 62.300 0.017 0.000 0.905 298 V CB 1.778 33.655 31.823 0.090 0.000 1.010 298 V HN 0.461 nan 8.190 nan 0.000 0.424 299 M N 7.158 126.712 119.600 -0.076 0.000 2.209 299 M HA 0.602 5.080 4.480 -0.003 0.000 0.355 299 M C -0.900 175.238 176.300 -0.271 0.000 1.171 299 M CA -0.045 55.152 55.300 -0.172 0.000 1.069 299 M CB 1.385 33.897 32.600 -0.147 0.000 1.622 299 M HN 0.462 nan 8.290 nan 0.000 0.459 300 I N 3.075 123.463 120.570 -0.304 0.000 2.503 300 I HA 0.518 4.686 4.170 -0.003 0.000 0.282 300 I C 0.620 176.572 176.117 -0.274 0.000 1.059 300 I CA -0.462 60.631 61.300 -0.346 0.000 1.081 300 I CB 1.311 39.163 38.000 -0.247 0.000 1.210 300 I HN 0.972 nan 8.210 nan 0.000 0.450 301 G N 5.863 114.510 108.800 -0.254 0.000 2.550 301 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.277 301 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.277 301 G C 0.322 175.132 174.900 -0.151 0.000 1.190 301 G CA 0.631 45.628 45.100 -0.171 0.000 0.971 301 G HN 0.852 nan 8.290 nan 0.000 0.559 302 D N 0.971 121.304 120.400 -0.113 0.000 2.325 302 D HA 0.245 4.883 4.640 -0.003 0.000 0.225 302 D C 0.612 176.846 176.300 -0.110 0.000 1.096 302 D CA 0.510 54.456 54.000 -0.090 0.000 0.844 302 D CB 0.196 40.967 40.800 -0.049 0.000 0.925 302 D HN 0.395 nan 8.370 nan 0.000 0.513 303 K N 0.370 120.656 120.400 -0.190 0.000 2.267 303 K HA 0.477 4.795 4.320 -0.003 0.000 0.246 303 K C -0.854 175.531 176.600 -0.358 0.000 0.954 303 K CA -1.149 54.959 56.287 -0.298 0.000 0.824 303 K CB 2.509 34.693 32.500 -0.527 0.000 1.167 303 K HN 0.068 nan 8.250 nan 0.000 0.431 304 L N 1.743 122.761 121.223 -0.341 0.000 2.298 304 L HA 0.319 4.657 4.340 -0.003 0.000 0.284 304 L C -1.176 175.472 176.870 -0.370 0.000 1.013 304 L CA -0.609 54.072 54.840 -0.266 0.000 0.824 304 L CB 1.475 43.466 42.059 -0.115 0.000 1.221 304 L HN 0.268 nan 8.230 nan 0.000 0.418 305 V N 6.311 125.975 119.914 -0.416 0.000 2.385 305 V HA 0.461 4.579 4.120 -0.003 0.000 0.269 305 V C 0.664 176.711 176.094 -0.079 0.000 1.043 305 V CA -0.523 61.546 62.300 -0.385 0.000 0.906 305 V CB 0.757 32.316 31.823 -0.441 0.000 0.995 305 V HN 0.728 nan 8.190 nan 0.000 0.467 306 R N 2.883 123.415 120.500 0.054 0.000 2.560 306 R HA 0.623 4.962 4.340 -0.003 0.000 0.270 306 R C 0.520 176.861 176.300 0.068 0.000 1.074 306 R CA -0.317 55.820 56.100 0.062 0.000 1.140 306 R CB 0.766 31.119 30.300 0.088 0.000 1.073 306 R HN 0.827 nan 8.270 nan 0.000 0.527 307 A N 2.249 125.099 122.820 0.050 0.000 2.561 307 A HA -0.052 4.266 4.320 -0.003 0.000 0.234 307 A C 0.311 177.933 177.584 0.062 0.000 1.055 307 A CA 0.153 52.219 52.037 0.050 0.000 0.756 307 A CB -0.047 18.976 19.000 0.039 0.000 0.986 307 A HN 0.994 nan 8.150 nan 0.000 0.505 308 N N -0.417 118.322 118.700 0.065 0.000 2.909 308 N HA -0.134 4.605 4.740 -0.003 0.000 0.242 308 N C -0.324 175.234 175.510 0.080 0.000 0.975 308 N CA 1.639 54.731 53.050 0.069 0.000 0.921 308 N CB -1.223 37.298 38.487 0.057 0.000 1.112 308 N HN 0.907 nan 8.380 nan 0.000 0.581 309 E N 0.405 120.668 120.200 0.104 0.000 2.242 309 E HA 0.540 4.889 4.350 -0.003 0.000 0.275 309 E C 0.853 177.529 176.600 0.126 0.000 1.002 309 E CA -0.421 56.062 56.400 0.139 0.000 0.841 309 E CB 1.168 31.028 29.700 0.266 0.000 1.109 309 E HN 0.255 nan 8.360 nan 0.000 0.394 310 G N 1.793 110.640 108.800 0.079 0.000 2.476 310 G HA2 0.562 4.521 3.960 -0.003 0.000 0.286 310 G HA3 0.562 4.521 3.960 -0.003 0.000 0.286 310 G C -0.442 174.489 174.900 0.051 0.000 1.177 310 G CA -0.395 44.705 45.100 -0.001 0.000 0.870 310 G HN 0.387 nan 8.290 nan 0.000 0.528 311 I N 0.141 120.689 120.570 -0.036 0.000 2.619 311 I HA 0.377 4.545 4.170 -0.003 0.000 0.292 311 I C -0.913 175.143 176.117 -0.102 0.000 1.100 311 I CA -0.601 60.699 61.300 0.001 0.000 1.043 311 I CB 2.591 40.607 38.000 0.028 0.000 1.239 311 I HN 0.207 nan 8.210 nan 0.000 0.420 312 I N 4.834 125.339 120.570 -0.108 0.000 2.410 312 I HA 0.540 4.708 4.170 -0.003 0.000 0.286 312 I C -0.080 175.970 176.117 -0.111 0.000 1.009 312 I CA -0.370 60.848 61.300 -0.138 0.000 1.111 312 I CB 1.938 39.804 38.000 -0.222 0.000 1.262 312 I HN 0.626 nan 8.210 nan 0.000 0.443 313 A N 4.339 127.113 122.820 -0.076 0.000 2.280 313 A HA 0.493 4.812 4.320 -0.003 0.000 0.320 313 A C 0.100 177.630 177.584 -0.091 0.000 1.366 313 A CA -0.378 51.615 52.037 -0.073 0.000 0.938 313 A CB 0.774 19.746 19.000 -0.047 0.000 1.157 313 A HN 0.604 nan 8.150 nan 0.000 0.536 314 S N 2.615 118.226 115.700 -0.148 0.000 2.423 314 S HA 0.046 4.514 4.470 -0.003 0.000 0.302 314 S C 1.344 175.821 174.600 -0.206 0.000 1.143 314 S CA -0.369 57.698 58.200 -0.221 0.000 1.080 314 S CB -0.260 62.614 63.200 -0.543 0.000 1.081 314 S HN 0.783 nan 8.310 nan 0.000 0.522 315 N N 4.940 123.566 118.700 -0.123 0.000 2.396 315 N HA -0.176 4.563 4.740 -0.003 0.000 0.180 315 N C 1.476 176.935 175.510 -0.086 0.000 1.028 315 N CA 0.788 53.785 53.050 -0.088 0.000 0.893 315 N CB -0.410 38.052 38.487 -0.043 0.000 0.967 315 N HN 0.804 nan 8.380 nan 0.000 0.440 316 Q N 0.640 120.363 119.800 -0.128 0.000 2.046 316 Q HA -0.088 4.251 4.340 -0.003 0.000 0.200 316 Q C 2.016 177.929 176.000 -0.145 0.000 0.975 316 Q CA 1.676 57.418 55.803 -0.102 0.000 0.836 316 Q CB -0.141 28.573 28.738 -0.039 0.000 0.896 316 Q HN 0.361 nan 8.270 nan 0.000 0.428 317 S N -0.418 115.065 115.700 -0.361 0.000 2.368 317 S HA -0.127 4.341 4.470 -0.003 0.000 0.225 317 S C 1.976 176.533 174.600 -0.073 0.000 1.030 317 S CA 1.171 59.194 58.200 -0.296 0.000 0.999 317 S CB -0.428 62.417 63.200 -0.591 0.000 0.844 317 S HN 0.548 nan 8.310 nan 0.000 0.459 318 A N 1.943 124.729 122.820 -0.057 0.000 1.940 318 A HA -0.098 4.221 4.320 -0.003 0.000 0.219 318 A C 1.902 179.653 177.584 0.278 0.000 1.176 318 A CA 1.780 53.874 52.037 0.094 0.000 0.631 318 A CB -0.820 18.182 19.000 0.004 0.000 0.814 318 A HN 0.614 nan 8.150 nan 0.000 0.446 319 N N -0.559 118.240 118.700 0.165 0.000 2.550 319 N HA -0.025 4.713 4.740 -0.003 0.000 0.186 319 N C 0.876 176.417 175.510 0.051 0.000 1.110 319 N CA 0.483 53.602 53.050 0.115 0.000 0.912 319 N CB 0.001 38.469 38.487 -0.031 0.000 0.968 319 N HN 0.328 nan 8.380 nan 0.000 0.448 320 R N 0.077 120.642 120.500 0.108 0.000 2.543 320 R HA 0.123 4.461 4.340 -0.003 0.000 0.323 320 R C -0.421 175.966 176.300 0.144 0.000 1.002 320 R CA -0.284 55.869 56.100 0.089 0.000 1.106 320 R CB -0.023 30.299 30.300 0.036 0.000 1.280 320 R HN 0.060 nan 8.270 nan 0.000 0.549 321 D N 3.067 123.594 120.400 0.212 0.000 2.349 321 D HA -0.048 4.590 4.640 -0.003 0.000 0.266 321 D C 1.149 177.503 176.300 0.090 0.000 1.293 321 D CA 0.224 54.303 54.000 0.132 0.000 0.926 321 D CB 0.988 41.860 40.800 0.120 0.000 1.090 321 D HN 0.129 nan 8.370 nan 0.000 0.502 322 E N 3.258 123.489 120.200 0.053 0.000 2.333 322 E HA -0.243 4.105 4.350 -0.003 0.000 0.198 322 E C 1.205 177.786 176.600 -0.031 0.000 1.007 322 E CA 0.680 57.093 56.400 0.022 0.000 0.845 322 E CB -0.182 29.529 29.700 0.017 0.000 0.766 322 E HN 0.693 nan 8.360 nan 0.000 0.507 323 E N 0.691 120.859 120.200 -0.053 0.000 2.427 323 E HA -0.024 4.325 4.350 -0.003 0.000 0.196 323 E C 1.339 177.829 176.600 -0.184 0.000 1.028 323 E CA 0.376 56.720 56.400 -0.092 0.000 0.864 323 E CB 0.445 30.102 29.700 -0.070 0.000 0.813 323 E HN 0.135 nan 8.360 nan 0.000 0.514 324 V N -0.266 119.476 119.914 -0.286 0.000 3.090 324 V HA 0.134 4.252 4.120 -0.003 0.000 0.237 324 V C -0.149 175.516 176.094 -0.715 0.000 1.209 324 V CA 0.305 62.240 62.300 -0.608 0.000 1.209 324 V CB 0.344 31.564 31.823 -1.005 0.000 0.971 324 V HN 0.065 nan 8.190 nan 0.000 0.477 325 F N 1.309 121.188 119.950 -0.119 0.000 2.403 325 F HA 0.490 5.015 4.527 -0.002 0.000 0.355 325 F C 0.271 175.996 175.800 -0.124 0.000 1.119 325 F CA -1.157 56.759 58.000 -0.139 0.000 1.007 325 F CB 0.850 39.767 39.000 -0.139 0.000 1.194 325 F HN -0.016 nan 8.300 nan 0.000 0.443 326 E N 2.878 123.082 120.200 0.007 0.000 2.414 326 E HA 0.034 4.382 4.350 -0.003 0.000 0.263 326 E C -0.121 176.464 176.600 -0.026 0.000 1.000 326 E CA 0.053 56.438 56.400 -0.025 0.000 0.914 326 E CB 0.117 29.785 29.700 -0.054 0.000 0.948 326 E HN 0.757 nan 8.360 nan 0.000 0.444 327 N N 3.812 122.502 118.700 -0.017 0.000 2.688 327 N HA -0.163 4.575 4.740 -0.003 0.000 0.258 327 N C -2.109 173.394 175.510 -0.011 0.000 1.016 327 N CA 0.194 53.233 53.050 -0.017 0.000 0.747 327 N CB -0.405 38.057 38.487 -0.041 0.000 0.895 327 N HN 0.540 nan 8.380 nan 0.000 0.543 328 P HA -0.169 nan 4.420 nan 0.000 0.218 328 P C 0.258 177.585 177.300 0.045 0.000 1.148 328 P CA 1.304 64.425 63.100 0.034 0.000 0.822 328 P CB 0.200 31.948 31.700 0.080 0.000 0.784 329 D N -0.301 120.138 120.400 0.065 0.000 2.328 329 D HA 0.006 4.645 4.640 -0.003 0.000 0.226 329 D C 0.653 177.088 176.300 0.225 0.000 1.066 329 D CA 0.419 54.495 54.000 0.127 0.000 0.861 329 D CB -0.027 40.821 40.800 0.079 0.000 0.912 329 D HN 0.420 nan 8.370 nan 0.000 0.521 330 E N 0.657 120.925 120.200 0.113 0.000 2.151 330 E HA 0.129 4.477 4.350 -0.003 0.000 0.275 330 E C -1.047 175.487 176.600 -0.110 0.000 0.936 330 E CA -0.701 55.707 56.400 0.014 0.000 0.777 330 E CB 0.809 30.476 29.700 -0.055 0.000 1.108 330 E HN -0.175 nan 8.360 nan 0.000 0.401 331 F N 5.453 125.137 119.950 -0.443 0.000 2.438 331 F HA 0.293 4.819 4.527 -0.003 0.000 0.360 331 F C -0.569 174.961 175.800 -0.450 0.000 1.118 331 F CA -0.324 57.278 58.000 -0.662 0.000 1.164 331 F CB 0.472 38.854 39.000 -1.030 0.000 1.131 331 F HN 0.395 nan 8.300 nan 0.000 0.527 332 N N 6.946 125.228 118.700 -0.697 0.000 2.549 332 N HA 0.119 4.857 4.740 -0.003 0.000 0.281 332 N C 0.445 175.691 175.510 -0.440 0.000 1.084 332 N CA -0.579 52.222 53.050 -0.415 0.000 0.862 332 N CB 1.156 39.460 38.487 -0.306 0.000 1.333 332 N HN 0.833 nan 8.380 nan 0.000 0.523 333 M N 1.904 121.375 119.600 -0.216 0.000 2.460 333 M HA 0.093 4.571 4.480 -0.003 0.000 0.263 333 M C -0.553 175.756 176.300 0.015 0.000 1.071 333 M CA 1.416 56.693 55.300 -0.039 0.000 1.096 333 M CB 0.143 32.900 32.600 0.261 0.000 1.408 333 M HN 0.146 nan 8.290 nan 0.000 0.463 334 N N 1.874 120.549 118.700 -0.041 0.000 2.279 334 N HA 0.106 4.845 4.740 -0.003 0.000 0.226 334 N C -0.215 175.240 175.510 -0.093 0.000 1.126 334 N CA -0.045 52.995 53.050 -0.016 0.000 0.846 334 N CB -0.067 38.413 38.487 -0.010 0.000 1.050 334 N HN 0.501 nan 8.380 nan 0.000 0.502 335 R N 1.740 122.106 120.500 -0.224 0.000 2.638 335 R HA -0.030 4.308 4.340 -0.003 0.000 0.268 335 R C 0.170 176.235 176.300 -0.393 0.000 1.006 335 R CA 0.115 55.959 56.100 -0.427 0.000 1.088 335 R CB 0.578 30.388 30.300 -0.816 0.000 0.950 335 R HN -0.096 nan 8.270 nan 0.000 0.419 336 K N 5.100 125.325 120.400 -0.291 0.000 2.273 336 K HA 0.072 4.391 4.320 -0.003 0.000 0.287 336 K C -1.157 175.345 176.600 -0.164 0.000 1.089 336 K CA -0.464 55.746 56.287 -0.127 0.000 0.909 336 K CB 0.461 32.921 32.500 -0.067 0.000 1.123 336 K HN 0.420 nan 8.250 nan 0.000 0.473 337 W N 6.015 127.339 121.300 0.040 0.000 2.238 337 W HA 0.170 4.829 4.660 -0.002 0.000 0.321 337 W C -1.411 175.137 176.519 0.049 0.000 1.293 337 W CA -1.220 56.173 57.345 0.079 0.000 1.204 337 W CB 0.245 29.755 29.460 0.082 0.000 1.167 337 W HN 0.537 nan 8.180 nan 0.000 0.553 338 P HA 0.220 nan 4.420 nan 0.000 0.282 338 P C -1.832 175.532 177.300 0.108 0.000 1.287 338 P CA -1.026 62.117 63.100 0.073 0.000 0.792 338 P CB 0.611 32.236 31.700 -0.124 0.000 1.163 339 P HA -0.016 nan 4.420 nan 0.000 0.225 339 P C 0.159 177.494 177.300 0.059 0.000 1.156 339 P CA 0.941 64.073 63.100 0.054 0.000 0.787 339 P CB 0.218 31.935 31.700 0.028 0.000 0.802 340 Q N 1.104 120.891 119.800 -0.023 0.000 2.311 340 Q HA 0.139 4.478 4.340 -0.003 0.000 0.272 340 Q C -0.177 175.904 176.000 0.135 0.000 1.012 340 Q CA 0.390 56.169 55.803 -0.040 0.000 0.891 340 Q CB -0.265 28.223 28.738 -0.417 0.000 1.201 340 Q HN 0.035 nan 8.270 nan 0.000 0.391 341 D N 4.419 124.975 120.400 0.260 0.000 2.417 341 D HA 0.103 4.741 4.640 -0.003 0.000 0.250 341 D C -2.171 174.426 176.300 0.496 0.000 1.166 341 D CA -1.338 52.867 54.000 0.342 0.000 0.881 341 D CB 0.481 41.517 40.800 0.392 0.000 1.164 341 D HN 0.278 nan 8.370 nan 0.000 0.467 342 P HA 0.092 nan 4.420 nan 0.000 0.272 342 P C 0.037 177.536 177.300 0.331 0.000 1.223 342 P CA -0.199 63.202 63.100 0.502 0.000 0.784 342 P CB 0.816 32.685 31.700 0.281 0.000 0.923 343 L N 1.180 122.553 121.223 0.251 0.000 2.984 343 L HA 0.266 4.604 4.340 -0.003 0.000 0.246 343 L C 2.133 179.061 176.870 0.097 0.000 1.268 343 L CA -0.065 54.872 54.840 0.162 0.000 1.054 343 L CB -0.425 41.660 42.059 0.043 0.000 1.393 343 L HN 0.481 nan 8.230 nan 0.000 0.532 344 G N 0.135 108.981 108.800 0.077 0.000 2.448 344 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.219 344 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.219 344 G C 0.925 175.622 174.900 -0.338 0.000 1.127 344 G CA 0.662 45.681 45.100 -0.135 0.000 0.766 344 G HN 0.356 nan 8.290 nan 0.000 0.552 345 F N 0.769 120.748 119.950 0.048 0.000 2.668 345 F HA 0.454 4.980 4.527 -0.003 0.000 0.301 345 F C 1.466 177.302 175.800 0.061 0.000 1.106 345 F CA 0.098 58.118 58.000 0.035 0.000 1.289 345 F CB 0.616 39.615 39.000 -0.001 0.000 1.006 345 F HN 0.370 nan 8.300 nan 0.000 0.535 346 G N 0.850 109.766 108.800 0.193 0.000 2.660 346 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.215 346 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.215 346 G C -1.261 173.829 174.900 0.317 0.000 1.345 346 G CA -0.618 44.598 45.100 0.194 0.000 0.877 346 G HN 0.128 nan 8.290 nan 0.000 0.549 347 F N -0.186 119.800 119.950 0.060 0.000 2.693 347 F HA 0.655 5.181 4.527 -0.002 0.000 0.309 347 F C 0.798 176.628 175.800 0.051 0.000 1.129 347 F CA 1.541 59.570 58.000 0.048 0.000 0.948 347 F CB 1.383 40.391 39.000 0.012 0.000 1.315 347 F HN 2.524 nan 8.300 nan 0.000 0.447 348 G N 3.359 111.891 108.800 -0.447 0.000 2.642 348 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.231 348 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.231 348 G C 0.184 175.018 174.900 -0.111 0.000 1.338 348 G CA 0.109 45.064 45.100 -0.242 0.000 0.883 348 G HN 0.694 nan 8.290 nan 0.000 0.570 349 D N -0.422 119.949 120.400 -0.048 0.000 2.133 349 D HA -0.096 4.543 4.640 -0.003 0.000 0.195 349 D C 1.877 178.184 176.300 0.012 0.000 0.997 349 D CA 1.783 55.769 54.000 -0.023 0.000 0.840 349 D CB -0.284 40.483 40.800 -0.056 0.000 0.947 349 D HN 0.559 nan 8.370 nan 0.000 0.452 350 H N 0.053 119.133 119.070 0.015 0.000 2.547 350 H HA 0.072 4.626 4.556 -0.003 0.000 0.266 350 H C 0.676 176.062 175.328 0.098 0.000 0.988 350 H CA -0.105 55.978 56.048 0.059 0.000 1.147 350 H CB 0.193 29.929 29.762 -0.043 0.000 1.365 350 H HN 0.065 nan 8.280 nan 0.000 0.589 351 R N 1.149 121.736 120.500 0.144 0.000 2.500 351 R HA -0.094 4.245 4.340 -0.003 0.000 0.281 351 R C -0.009 176.358 176.300 0.113 0.000 0.953 351 R CA -0.030 56.142 56.100 0.119 0.000 1.108 351 R CB 0.051 30.375 30.300 0.041 0.000 0.901 351 R HN 0.247 nan 8.270 nan 0.000 0.410 352 C N 6.364 125.755 119.300 0.151 0.000 1.694 352 C HA -0.136 4.323 4.460 -0.003 0.000 0.433 352 C C 2.258 177.250 174.990 0.003 0.000 1.519 352 C CA 0.201 59.296 59.018 0.129 0.000 1.542 352 C CB -1.521 26.395 27.740 0.293 0.000 2.847 352 C HN 0.951 nan 8.230 nan 0.000 0.589 353 I N 4.931 125.481 120.570 -0.033 0.000 2.454 353 I HA -0.082 4.086 4.170 -0.003 0.000 0.254 353 I C 1.941 177.902 176.117 -0.260 0.000 1.156 353 I CA 1.852 63.054 61.300 -0.164 0.000 1.433 353 I CB 0.065 37.910 38.000 -0.258 0.000 1.082 353 I HN 0.868 nan 8.210 nan 0.000 0.432 354 A N -0.165 122.516 122.820 -0.230 0.000 2.507 354 A HA 0.055 4.374 4.320 -0.003 0.000 0.270 354 A C 1.788 179.318 177.584 -0.090 0.000 1.318 354 A CA -0.136 51.844 52.037 -0.096 0.000 0.924 354 A CB -0.413 18.555 19.000 -0.053 0.000 1.061 354 A HN 0.531 nan 8.150 nan 0.000 0.516 355 E N 0.137 120.144 120.200 -0.321 0.000 2.070 355 E HA -0.280 4.069 4.350 -0.003 0.000 0.197 355 E C 1.413 177.589 176.600 -0.707 0.000 1.004 355 E CA 1.787 57.687 56.400 -0.833 0.000 0.805 355 E CB -0.218 28.887 29.700 -0.992 0.000 0.744 355 E HN 0.776 nan 8.360 nan 0.000 0.451 356 H N -0.092 118.863 119.070 -0.192 0.000 2.357 356 H HA -0.117 4.438 4.556 -0.003 0.000 0.301 356 H C 2.319 177.636 175.328 -0.018 0.000 1.082 356 H CA 1.305 57.293 56.048 -0.101 0.000 1.342 356 H CB -0.430 29.311 29.762 -0.035 0.000 1.389 356 H HN 0.248 nan 8.280 nan 0.000 0.511 357 L N 1.296 122.613 121.223 0.158 0.000 2.017 357 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 357 L C 2.590 179.535 176.870 0.126 0.000 1.073 357 L CA 1.835 56.779 54.840 0.173 0.000 0.745 357 L CB -0.905 41.324 42.059 0.283 0.000 0.894 357 L HN 0.172 nan 8.230 nan 0.000 0.432 358 A N -0.390 122.493 122.820 0.105 0.000 1.883 358 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 358 A C 2.333 180.008 177.584 0.153 0.000 1.186 358 A CA 2.139 54.272 52.037 0.161 0.000 0.624 358 A CB -0.600 18.590 19.000 0.317 0.000 0.822 358 A HN 0.523 nan 8.150 nan 0.000 0.444 359 K N -0.471 119.963 120.400 0.056 0.000 2.097 359 K HA -0.080 4.239 4.320 -0.003 0.000 0.206 359 K C 2.305 178.974 176.600 0.116 0.000 1.049 359 K CA 1.092 57.430 56.287 0.085 0.000 0.933 359 K CB -0.338 32.146 32.500 -0.026 0.000 0.717 359 K HN 0.464 nan 8.250 nan 0.000 0.442 360 A N 1.790 124.668 122.820 0.097 0.000 1.902 360 A HA -0.196 4.123 4.320 -0.003 0.000 0.217 360 A C 1.934 179.579 177.584 0.101 0.000 1.181 360 A CA 1.408 53.504 52.037 0.098 0.000 0.623 360 A CB -0.315 18.739 19.000 0.091 0.000 0.818 360 A HN 0.299 nan 8.150 nan 0.000 0.443 361 E N -0.186 120.074 120.200 0.100 0.000 2.047 361 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 361 E C 1.990 178.651 176.600 0.101 0.000 0.987 361 E CA 1.161 57.604 56.400 0.071 0.000 0.799 361 E CB -0.289 29.445 29.700 0.056 0.000 0.752 361 E HN 0.623 nan 8.360 nan 0.000 0.449 362 L N 0.585 121.918 121.223 0.183 0.000 2.056 362 L HA -0.153 4.185 4.340 -0.003 0.000 0.207 362 L C 2.597 179.706 176.870 0.398 0.000 1.078 362 L CA 1.165 56.198 54.840 0.321 0.000 0.749 362 L CB -0.526 41.763 42.059 0.383 0.000 0.901 362 L HN 0.142 nan 8.230 nan 0.000 0.433 363 T N -1.245 113.486 114.554 0.295 0.000 2.788 363 T HA -0.158 4.190 4.350 -0.003 0.000 0.268 363 T C 1.893 176.725 174.700 0.221 0.000 1.044 363 T CA 1.807 64.078 62.100 0.286 0.000 1.139 363 T CB -0.184 68.800 68.868 0.194 0.000 0.867 363 T HN 0.345 nan 8.240 nan 0.000 0.454 364 T N 1.594 116.235 114.554 0.143 0.000 2.821 364 T HA -0.034 4.314 4.350 -0.003 0.000 0.267 364 T C 2.157 176.896 174.700 0.064 0.000 1.046 364 T CA 0.668 62.819 62.100 0.085 0.000 1.139 364 T CB -0.411 68.482 68.868 0.042 0.000 0.871 364 T HN 0.135 nan 8.240 nan 0.000 0.454 365 V N 0.752 120.690 119.914 0.039 0.000 2.261 365 V HA -0.097 4.022 4.120 -0.003 0.000 0.246 365 V C 1.927 177.913 176.094 -0.180 0.000 1.047 365 V CA 1.624 63.875 62.300 -0.080 0.000 1.015 365 V CB -0.618 31.049 31.823 -0.260 0.000 0.642 365 V HN 0.434 nan 8.190 nan 0.000 0.446 366 F N 0.641 120.726 119.950 0.224 0.000 2.802 366 F HA 0.009 4.534 4.527 -0.002 0.000 0.300 366 F C 2.240 178.142 175.800 0.170 0.000 1.168 366 F CA 0.929 59.066 58.000 0.228 0.000 1.433 366 F CB -0.412 38.774 39.000 0.310 0.000 1.115 366 F HN 0.275 nan 8.300 nan 0.000 0.582 367 S N -2.980 112.857 115.700 0.228 0.000 2.539 367 S HA 0.104 4.572 4.470 -0.003 0.000 0.221 367 S C 1.232 175.881 174.600 0.081 0.000 0.987 367 S CA 0.452 58.747 58.200 0.158 0.000 0.929 367 S CB -0.142 63.140 63.200 0.137 0.000 0.832 367 S HN 0.166 nan 8.310 nan 0.000 0.492 368 T N 1.414 115.988 114.554 0.034 0.000 3.075 368 T HA 0.265 4.613 4.350 -0.003 0.000 0.251 368 T C 1.306 175.911 174.700 -0.159 0.000 0.979 368 T CA 0.279 62.347 62.100 -0.054 0.000 1.033 368 T CB -0.400 68.430 68.868 -0.063 0.000 1.104 368 T HN 0.192 nan 8.240 nan 0.000 0.473 369 L N 1.480 122.568 121.223 -0.226 0.000 1.997 369 L HA -0.142 4.196 4.340 -0.003 0.000 0.216 369 L C 1.630 178.210 176.870 -0.483 0.000 1.074 369 L CA 2.082 56.640 54.840 -0.470 0.000 0.763 369 L CB -0.857 40.813 42.059 -0.648 0.000 0.890 369 L HN 0.365 nan 8.230 nan 0.000 0.434 370 Y N -1.619 118.646 120.300 -0.059 0.000 2.490 370 Y HA 0.028 4.576 4.550 -0.002 0.000 0.281 370 Y C 2.424 178.297 175.900 -0.045 0.000 1.174 370 Y CA 0.627 58.716 58.100 -0.018 0.000 1.295 370 Y CB -0.244 38.222 38.460 0.010 0.000 1.062 370 Y HN 0.384 nan 8.280 nan 0.000 0.522 371 Q N 0.943 120.737 119.800 -0.010 0.000 2.204 371 Q HA -0.054 4.285 4.340 -0.003 0.000 0.198 371 Q C 2.072 177.983 176.000 -0.149 0.000 0.946 371 Q CA 1.255 57.033 55.803 -0.043 0.000 0.859 371 Q CB 0.141 28.850 28.738 -0.048 0.000 0.946 371 Q HN 0.128 nan 8.270 nan 0.000 0.474 372 K N -0.611 119.598 120.400 -0.319 0.000 2.007 372 K HA 0.010 4.329 4.320 -0.003 0.000 0.206 372 K C -0.449 175.755 176.600 -0.660 0.000 1.047 372 K CA 1.015 56.929 56.287 -0.622 0.000 0.937 372 K CB 0.045 31.940 32.500 -1.008 0.000 0.718 372 K HN 0.159 nan 8.250 nan 0.000 0.438 373 F N 1.435 121.279 119.950 -0.177 0.000 2.453 373 F HA 0.346 4.871 4.527 -0.003 0.000 0.358 373 F C -1.910 173.890 175.800 0.001 0.000 1.129 373 F CA -2.749 55.187 58.000 -0.107 0.000 1.200 373 F CB 1.464 40.330 39.000 -0.224 0.000 1.431 373 F HN 0.056 nan 8.300 nan 0.000 0.503 374 P HA -0.131 nan 4.420 nan 0.000 0.221 374 P C 0.210 177.633 177.300 0.205 0.000 1.145 374 P CA 1.390 64.602 63.100 0.187 0.000 0.795 374 P CB 0.457 32.224 31.700 0.113 0.000 0.775 375 D N -0.581 119.942 120.400 0.205 0.000 2.501 375 D HA 0.117 4.755 4.640 -0.003 0.000 0.226 375 D C 0.535 176.939 176.300 0.173 0.000 1.198 375 D CA -0.521 53.577 54.000 0.162 0.000 0.830 375 D CB 0.047 40.915 40.800 0.114 0.000 1.014 375 D HN 0.124 nan 8.370 nan 0.000 0.496 376 L N 1.607 122.967 121.223 0.227 0.000 2.540 376 L HA 0.071 4.409 4.340 -0.003 0.000 0.276 376 L C 0.029 176.996 176.870 0.162 0.000 1.212 376 L CA 0.757 55.701 54.840 0.174 0.000 0.893 376 L CB 0.224 42.339 42.059 0.093 0.000 1.138 376 L HN -0.150 nan 8.230 nan 0.000 0.491 377 K N 3.553 124.011 120.400 0.097 0.000 2.498 377 K HA 0.512 4.830 4.320 -0.003 0.000 0.254 377 K C -1.520 175.104 176.600 0.040 0.000 0.933 377 K CA -0.878 55.451 56.287 0.070 0.000 0.806 377 K CB 1.805 34.328 32.500 0.038 0.000 1.301 377 K HN 0.384 nan 8.250 nan 0.000 0.432 378 V N 3.307 123.243 119.914 0.036 0.000 2.521 378 V HA 0.112 4.231 4.120 -0.003 0.000 0.286 378 V C 1.007 177.097 176.094 -0.006 0.000 1.034 378 V CA 0.369 62.677 62.300 0.014 0.000 1.045 378 V CB 0.928 32.757 31.823 0.009 0.000 0.974 378 V HN 0.940 nan 8.190 nan 0.000 0.480 379 A N 5.180 127.988 122.820 -0.019 0.000 2.310 379 A HA 0.474 4.792 4.320 -0.003 0.000 0.230 379 A C 0.418 177.985 177.584 -0.029 0.000 1.294 379 A CA 0.419 52.437 52.037 -0.031 0.000 0.898 379 A CB -0.474 18.498 19.000 -0.046 0.000 0.917 379 A HN 1.131 nan 8.150 nan 0.000 0.491 380 V N -5.290 114.609 119.914 -0.024 0.000 3.147 380 V HA 0.637 4.756 4.120 -0.003 0.000 0.306 380 V C -3.368 172.716 176.094 -0.017 0.000 1.209 380 V CA -2.788 59.499 62.300 -0.023 0.000 1.023 380 V CB 1.341 33.147 31.823 -0.028 0.000 1.059 380 V HN 0.033 nan 8.190 nan 0.000 0.435 381 P HA 0.288 nan 4.420 nan 0.000 0.265 381 P C 1.154 178.454 177.300 -0.001 0.000 1.193 381 P CA -0.013 63.085 63.100 -0.003 0.000 0.765 381 P CB 0.527 32.228 31.700 0.001 0.000 0.823 382 L N 1.989 123.214 121.223 0.004 0.000 2.129 382 L HA -0.171 4.167 4.340 -0.003 0.000 0.212 382 L C 2.351 179.251 176.870 0.049 0.000 1.087 382 L CA 1.937 56.785 54.840 0.014 0.000 0.757 382 L CB -1.067 40.999 42.059 0.011 0.000 0.896 382 L HN 0.597 nan 8.230 nan 0.000 0.434 383 G N -0.438 108.390 108.800 0.048 0.000 2.598 383 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.215 383 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.215 383 G C 1.397 176.342 174.900 0.075 0.000 1.131 383 G CA 0.175 45.318 45.100 0.072 0.000 0.785 383 G HN 0.205 nan 8.290 nan 0.000 0.539 384 K N 0.407 120.831 120.400 0.039 0.000 2.372 384 K HA 0.240 4.559 4.320 -0.003 0.000 0.200 384 K C 0.465 177.056 176.600 -0.015 0.000 1.022 384 K CA -0.652 55.648 56.287 0.021 0.000 1.125 384 K CB 0.598 33.100 32.500 0.003 0.000 0.855 384 K HN 0.152 nan 8.250 nan 0.000 0.524 385 I N 2.662 123.201 120.570 -0.051 0.000 2.845 385 I HA -0.137 4.032 4.170 -0.003 0.000 0.296 385 I C 0.723 176.683 176.117 -0.261 0.000 1.216 385 I CA 0.008 61.161 61.300 -0.245 0.000 1.438 385 I CB -0.341 37.334 38.000 -0.541 0.000 1.342 385 I HN 0.061 nan 8.210 nan 0.000 0.577 386 N N 6.867 125.421 118.700 -0.243 0.000 2.555 386 N HA 0.105 4.844 4.740 -0.003 0.000 0.244 386 N C -0.783 174.626 175.510 -0.169 0.000 1.114 386 N CA -0.029 52.943 53.050 -0.129 0.000 0.963 386 N CB -0.142 38.298 38.487 -0.079 0.000 1.276 386 N HN 0.209 nan 8.380 nan 0.000 0.510 387 Y N 0.160 120.454 120.300 -0.009 0.000 2.334 387 Y HA 0.202 4.751 4.550 -0.002 0.000 0.325 387 Y C 1.642 177.532 175.900 -0.016 0.000 1.308 387 Y CA -0.601 57.490 58.100 -0.014 0.000 1.389 387 Y CB 0.443 38.896 38.460 -0.012 0.000 1.328 387 Y HN 0.318 nan 8.280 nan 0.000 0.532 388 T N -0.165 114.491 114.554 0.171 0.000 2.856 388 T HA 0.232 4.580 4.350 -0.003 0.000 0.306 388 T C -2.545 172.195 174.700 0.067 0.000 1.062 388 T CA -1.693 60.453 62.100 0.078 0.000 1.083 388 T CB 0.398 69.295 68.868 0.049 0.000 0.984 388 T HN 0.248 nan 8.240 nan 0.000 0.542 389 P HA 0.083 nan 4.420 nan 0.000 0.265 389 P C 1.008 178.309 177.300 0.001 0.000 1.187 389 P CA -0.141 62.968 63.100 0.015 0.000 0.766 389 P CB 0.258 31.958 31.700 -0.001 0.000 0.820 390 L N 1.698 122.916 121.223 -0.009 0.000 2.349 390 L HA -0.178 4.161 4.340 -0.003 0.000 0.220 390 L C 1.660 178.507 176.870 -0.037 0.000 1.130 390 L CA 1.304 56.128 54.840 -0.028 0.000 0.791 390 L CB -0.875 41.163 42.059 -0.035 0.000 0.918 390 L HN 0.497 nan 8.230 nan 0.000 0.444 391 N N -0.261 118.416 118.700 -0.039 0.000 2.370 391 N HA -0.019 4.719 4.740 -0.003 0.000 0.198 391 N C 0.436 175.905 175.510 -0.068 0.000 1.156 391 N CA 0.156 53.171 53.050 -0.058 0.000 0.839 391 N CB 0.194 38.648 38.487 -0.055 0.000 0.989 391 N HN 0.190 nan 8.380 nan 0.000 0.468 392 R N -0.126 120.346 120.500 -0.047 0.000 2.919 392 R HA 0.309 4.647 4.340 -0.003 0.000 0.260 392 R C -0.596 175.687 176.300 -0.028 0.000 1.067 392 R CA -0.731 55.343 56.100 -0.042 0.000 1.003 392 R CB 0.694 30.978 30.300 -0.027 0.000 1.192 392 R HN 0.141 nan 8.270 nan 0.000 0.488 393 D N 0.790 121.177 120.400 -0.022 0.000 2.419 393 D HA -0.033 4.606 4.640 -0.003 0.000 0.236 393 D C -0.050 176.254 176.300 0.006 0.000 1.165 393 D CA 0.214 54.211 54.000 -0.005 0.000 0.882 393 D CB 1.208 42.002 40.800 -0.009 0.000 1.201 393 D HN 0.018 nan 8.370 nan 0.000 0.443 394 V N 0.931 120.855 119.914 0.017 0.000 2.740 394 V HA 0.494 4.612 4.120 -0.003 0.000 0.303 394 V C 0.609 176.716 176.094 0.023 0.000 1.054 394 V CA 0.985 63.298 62.300 0.022 0.000 1.106 394 V CB 0.672 32.515 31.823 0.033 0.000 0.957 394 V HN 0.735 nan 8.190 nan 0.000 0.486 395 G N 5.356 114.194 108.800 0.063 0.000 2.342 395 G HA2 0.451 4.409 3.960 -0.003 0.000 0.297 395 G HA3 0.451 4.409 3.960 -0.003 0.000 0.297 395 G C -1.782 173.182 174.900 0.106 0.000 1.313 395 G CA -0.694 44.438 45.100 0.053 0.000 0.830 395 G HN 0.773 nan 8.290 nan 0.000 0.506 396 I N 0.625 121.207 120.570 0.020 0.000 2.533 396 I HA 0.272 4.440 4.170 -0.003 0.000 0.290 396 I C 1.016 177.105 176.117 -0.047 0.000 1.056 396 I CA -0.901 60.365 61.300 -0.057 0.000 1.057 396 I CB 2.366 40.282 38.000 -0.141 0.000 1.240 396 I HN 0.292 nan 8.210 nan 0.000 0.423 397 V N 3.456 123.338 119.914 -0.053 0.000 2.323 397 V HA -0.119 4.000 4.120 -0.003 0.000 0.244 397 V C 0.216 176.284 176.094 -0.043 0.000 1.041 397 V CA 1.578 63.856 62.300 -0.037 0.000 1.025 397 V CB -0.763 31.043 31.823 -0.028 0.000 0.656 397 V HN 0.987 nan 8.190 nan 0.000 0.451 398 D N -1.857 118.507 120.400 -0.060 0.000 2.609 398 D HA 0.525 5.163 4.640 -0.003 0.000 0.239 398 D C -1.249 175.011 176.300 -0.066 0.000 1.229 398 D CA -0.611 53.360 54.000 -0.049 0.000 0.808 398 D CB 2.162 42.940 40.800 -0.037 0.000 1.448 398 D HN -0.032 nan 8.370 nan 0.000 0.433 399 L N 1.030 122.228 121.223 -0.043 0.000 2.529 399 L HA 0.487 4.826 4.340 -0.003 0.000 0.260 399 L C -2.864 173.992 176.870 -0.022 0.000 0.997 399 L CA -1.580 53.234 54.840 -0.043 0.000 0.885 399 L CB 1.778 43.820 42.059 -0.028 0.000 1.185 399 L HN 0.286 nan 8.230 nan 0.000 0.442 400 P HA 0.297 nan 4.420 nan 0.000 0.267 400 P C -1.045 176.246 177.300 -0.015 0.000 1.205 400 P CA 0.034 63.120 63.100 -0.022 0.000 0.765 400 P CB 1.021 32.703 31.700 -0.031 0.000 0.828 401 V N 2.046 121.956 119.914 -0.006 0.000 3.114 401 V HA 0.768 4.887 4.120 -0.003 0.000 0.308 401 V C -0.574 175.503 176.094 -0.027 0.000 1.168 401 V CA -1.067 61.237 62.300 0.006 0.000 1.015 401 V CB 2.405 34.250 31.823 0.037 0.000 1.050 401 V HN 0.461 nan 8.190 nan 0.000 0.433 402 I N 0.534 121.068 120.570 -0.060 0.000 2.934 402 I HA 0.945 5.114 4.170 -0.003 0.000 0.306 402 I C -0.946 175.065 176.117 -0.176 0.000 1.110 402 I CA -0.713 60.425 61.300 -0.271 0.000 1.019 402 I CB 2.092 39.954 38.000 -0.229 0.000 1.227 402 I HN 0.993 nan 8.210 nan 0.000 0.434 403 F N 0.000 119.821 119.950 -0.216 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.871 58.000 -0.215 0.000 1.383 403 F CB 0.000 38.654 39.000 -0.576 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574