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 3b9f_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.136 176.117 0.031 0.000 1.063 16 I CA 0.000 61.317 61.300 0.028 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 17 V N 5.888 125.829 119.914 0.046 0.000 2.439 17 V HA 0.446 4.566 4.120 -0.000 0.000 0.282 17 V C 0.753 176.875 176.094 0.048 0.000 1.039 17 V CA -0.299 62.027 62.300 0.043 0.000 0.913 17 V CB 1.274 33.125 31.823 0.048 0.000 0.983 17 V HN 0.857 nan 8.190 nan 0.000 0.460 18 E N 1.601 121.823 120.200 0.035 0.000 2.637 18 E HA -0.177 4.172 4.350 -0.000 0.000 0.265 18 E C 0.543 177.164 176.600 0.035 0.000 1.073 18 E CA 1.005 57.425 56.400 0.034 0.000 0.778 18 E CB -1.241 28.485 29.700 0.043 0.000 1.362 18 E HN 0.991 nan 8.360 nan 0.000 0.413 19 G N -0.113 108.701 108.800 0.023 0.000 2.702 19 G HA2 0.706 4.666 3.960 -0.000 0.000 0.254 19 G HA3 0.706 4.666 3.960 -0.000 0.000 0.254 19 G C -0.007 174.893 174.900 -0.000 0.000 1.380 19 G CA 0.359 45.466 45.100 0.013 0.000 1.042 19 G HN 0.345 nan 8.290 nan 0.000 0.557 20 S N -1.359 114.332 115.700 -0.015 0.000 2.651 20 S HA 0.505 4.974 4.470 -0.000 0.000 0.279 20 S C -1.613 172.967 174.600 -0.034 0.000 1.148 20 S CA -0.866 57.325 58.200 -0.015 0.000 0.837 20 S CB 1.955 65.152 63.200 -0.005 0.000 1.138 20 S HN 0.352 nan 8.310 nan 0.000 0.478 21 D N 1.646 122.034 120.400 -0.020 0.000 2.425 21 D HA 0.515 5.155 4.640 -0.000 0.000 0.247 21 D C 0.526 176.820 176.300 -0.009 0.000 1.147 21 D CA 0.388 54.375 54.000 -0.022 0.000 0.879 21 D CB 0.955 41.769 40.800 0.023 0.000 1.179 21 D HN 0.846 nan 8.370 nan 0.000 0.456 22 A N 2.910 125.714 122.820 -0.028 0.000 2.366 22 A HA 0.223 4.543 4.320 -0.000 0.000 0.249 22 A C 0.495 178.149 177.584 0.117 0.000 1.084 22 A CA -0.339 51.693 52.037 -0.009 0.000 0.794 22 A CB 0.355 19.304 19.000 -0.084 0.000 1.034 22 A HN 0.547 nan 8.150 nan 0.000 0.491 23 E N 0.440 120.650 120.200 0.018 0.000 2.318 23 E HA 0.304 4.653 4.350 -0.000 0.000 0.265 23 E C -0.326 176.229 176.600 -0.075 0.000 1.069 23 E CA -0.762 55.627 56.400 -0.019 0.000 0.893 23 E CB 0.726 30.397 29.700 -0.050 0.000 1.076 23 E HN 0.470 nan 8.360 nan 0.000 0.414 24 I N 1.931 122.393 120.570 -0.180 0.000 2.752 24 I HA -0.043 4.127 4.170 -0.000 0.000 0.289 24 I C 1.501 177.564 176.117 -0.090 0.000 1.197 24 I CA 1.075 62.255 61.300 -0.199 0.000 1.432 24 I CB -0.525 37.378 38.000 -0.163 0.000 1.359 24 I HN 0.929 nan 8.210 nan 0.000 0.571 25 G N 5.529 114.306 108.800 -0.038 0.000 2.166 25 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 25 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 25 G C 1.003 175.738 174.900 -0.275 0.000 0.986 25 G CA 0.704 45.726 45.100 -0.130 0.000 0.683 25 G HN 0.665 nan 8.290 nan 0.000 0.527 26 M N -0.081 119.364 119.600 -0.259 0.000 2.319 26 M HA 0.230 4.709 4.480 -0.000 0.000 0.265 26 M C 1.388 177.322 176.300 -0.610 0.000 1.068 26 M CA 1.937 57.028 55.300 -0.349 0.000 1.118 26 M CB 0.281 32.741 32.600 -0.233 0.000 1.395 26 M HN 0.358 nan 8.290 nan 0.000 0.435 27 S N 0.630 115.936 115.700 -0.656 0.000 2.235 27 S HA 0.342 4.811 4.470 -0.000 0.000 0.152 27 S C -1.972 172.014 174.600 -1.023 0.000 1.649 27 S CA -1.280 56.295 58.200 -1.041 0.000 1.277 27 S CB 0.587 63.447 63.200 -0.566 0.000 1.299 27 S HN 0.241 nan 8.310 nan 0.000 0.388 28 P HA 0.002 nan 4.420 nan 0.000 0.231 28 P C 0.587 177.732 177.300 -0.257 0.000 1.158 28 P CA 0.517 63.306 63.100 -0.517 0.000 0.763 28 P CB -0.324 31.148 31.700 -0.380 0.000 0.805 29 W N -1.211 120.107 121.300 0.029 0.000 3.278 29 W HA 0.454 5.114 4.660 -0.001 0.000 0.308 29 W C 0.560 177.134 176.519 0.092 0.000 1.253 29 W CA -0.734 56.646 57.345 0.057 0.000 1.759 29 W CB -1.379 28.103 29.460 0.036 0.000 1.093 29 W HN -0.171 nan 8.180 nan 0.000 0.648 30 Q N 2.042 121.888 119.800 0.076 0.000 2.300 30 Q HA 0.295 4.635 4.340 -0.000 0.000 0.280 30 Q C -0.714 175.454 176.000 0.280 0.000 1.033 30 Q CA 0.323 56.229 55.803 0.173 0.000 0.903 30 Q CB 0.883 29.643 28.738 0.037 0.000 1.195 30 Q HN 0.115 nan 8.270 nan 0.000 0.386 31 V N 5.359 125.463 119.914 0.317 0.000 2.656 31 V HA 0.435 4.555 4.120 -0.000 0.000 0.307 31 V C -0.445 175.845 176.094 0.327 0.000 1.051 31 V CA -0.810 61.668 62.300 0.298 0.000 0.893 31 V CB 1.962 33.931 31.823 0.243 0.000 0.999 31 V HN 0.871 nan 8.190 nan 0.000 0.426 32 M N 4.762 124.519 119.600 0.262 0.000 2.149 32 M HA 0.562 5.042 4.480 -0.000 0.000 0.342 32 M C -1.460 174.946 176.300 0.176 0.000 1.068 32 M CA -0.823 54.573 55.300 0.160 0.000 0.991 32 M CB 1.304 33.902 32.600 -0.003 0.000 1.596 32 M HN 0.604 nan 8.290 nan 0.000 0.439 33 L N 6.018 127.259 121.223 0.029 0.000 2.282 33 L HA 0.636 4.976 4.340 -0.000 0.000 0.288 33 L C -1.860 174.940 176.870 -0.117 0.000 1.033 33 L CA 0.228 55.103 54.840 0.058 0.000 0.807 33 L CB 0.781 42.860 42.059 0.034 0.000 1.209 33 L HN 0.569 nan 8.230 nan 0.000 0.423 34 F N 3.495 123.441 119.950 -0.007 0.000 2.579 34 F HA 0.715 5.242 4.527 -0.001 0.000 0.324 34 F C 0.438 176.229 175.800 -0.014 0.000 1.058 34 F CA -0.672 57.318 58.000 -0.018 0.000 0.944 34 F CB 1.514 40.495 39.000 -0.030 0.000 1.245 34 F HN 0.546 nan 8.300 nan 0.000 0.477 35 R N -0.163 120.443 120.500 0.177 0.000 2.948 35 R HA 0.768 5.107 4.340 -0.000 0.000 0.216 35 R C 0.175 176.541 176.300 0.110 0.000 1.557 35 R CA -0.257 55.901 56.100 0.096 0.000 0.970 35 R CB -0.814 29.514 30.300 0.047 0.000 2.255 35 R HN 0.725 nan 8.270 nan 0.000 0.527 36 S N 1.571 117.277 115.700 0.009 0.000 3.636 36 S HA -0.053 4.417 4.470 -0.000 0.000 0.142 36 S C -0.756 173.848 174.600 0.007 0.000 0.328 36 S CA 0.136 58.337 58.200 0.002 0.000 1.415 36 S CB -1.934 61.263 63.200 -0.005 0.000 1.171 36 S HN 0.524 nan 8.310 nan 0.000 0.260 37 P HA 0.427 nan 4.420 nan 0.000 0.279 37 P C -0.585 176.739 177.300 0.039 0.000 1.252 37 P CA -0.631 62.480 63.100 0.018 0.000 0.811 37 P CB 0.677 32.387 31.700 0.018 0.000 1.035 38 Q N 0.860 120.689 119.800 0.049 0.000 2.303 38 Q HA 0.455 4.795 4.340 -0.000 0.000 0.257 38 Q C -0.492 175.620 176.000 0.186 0.000 0.941 38 Q CA -0.643 55.224 55.803 0.107 0.000 0.931 38 Q CB 1.417 30.180 28.738 0.041 0.000 1.215 38 Q HN 0.589 nan 8.270 nan 0.000 0.437 39 E N 2.026 122.374 120.200 0.247 0.000 2.433 39 E HA 0.373 4.723 4.350 -0.000 0.000 0.278 39 E C -1.289 175.280 176.600 -0.051 0.000 0.976 39 E CA -1.280 55.226 56.400 0.176 0.000 0.793 39 E CB 0.961 30.695 29.700 0.056 0.000 1.311 39 E HN 0.501 nan 8.360 nan 0.000 0.460 40 L N 1.941 122.966 121.223 -0.331 0.000 2.540 40 L HA 0.036 4.375 4.340 -0.000 0.000 0.276 40 L C -0.062 176.597 176.870 -0.353 0.000 1.212 40 L CA 0.304 54.725 54.840 -0.698 0.000 0.893 40 L CB 0.771 42.566 42.059 -0.440 0.000 1.138 40 L HN 0.847 nan 8.230 nan 0.000 0.491 41 L N 4.659 125.670 121.223 -0.354 0.000 2.515 41 L HA 0.416 4.756 4.340 -0.000 0.000 0.202 41 L C 0.186 176.988 176.870 -0.114 0.000 1.056 41 L CA 0.858 55.602 54.840 -0.160 0.000 0.847 41 L CB 0.518 42.513 42.059 -0.107 0.000 1.131 41 L HN 0.770 nan 8.230 nan 0.000 0.484 42 c N -2.354 116.173 118.600 -0.123 0.000 3.253 42 c HA 0.690 5.260 4.570 -0.000 0.000 0.362 42 c C 0.313 174.410 174.090 0.012 0.000 1.487 42 c CA -0.713 55.588 56.329 -0.047 0.000 1.179 42 c CB 0.847 43.323 42.510 -0.057 0.000 1.660 42 c HN 0.476 nan 8.230 nan 0.000 0.438 43 G N -0.108 108.736 108.800 0.074 0.000 2.511 43 G HA2 0.894 4.854 3.960 -0.000 0.000 0.316 43 G HA3 0.894 4.854 3.960 -0.000 0.000 0.316 43 G C -0.716 174.268 174.900 0.139 0.000 1.210 43 G CA 0.410 45.603 45.100 0.156 0.000 0.969 43 G HN 1.701 nan 8.290 nan 0.000 0.492 44 A N -1.184 121.749 122.820 0.188 0.000 2.511 44 A HA 0.802 5.121 4.320 -0.000 0.000 0.293 44 A C -0.782 176.941 177.584 0.231 0.000 1.098 44 A CA -0.045 52.106 52.037 0.189 0.000 0.643 44 A CB 1.151 20.257 19.000 0.177 0.000 1.302 44 A HN 1.604 nan 8.150 nan 0.000 0.446 45 S N -0.917 114.926 115.700 0.239 0.000 2.549 45 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 45 S C -1.767 172.994 174.600 0.268 0.000 1.109 45 S CA -0.411 57.953 58.200 0.274 0.000 0.905 45 S CB 1.279 64.628 63.200 0.247 0.000 1.081 45 S HN 1.539 nan 8.310 nan 0.000 0.477 46 L N 5.814 127.219 121.223 0.302 0.000 2.265 46 L HA 0.577 4.916 4.340 -0.000 0.000 0.288 46 L C 0.576 177.586 176.870 0.233 0.000 1.058 46 L CA 0.055 55.061 54.840 0.278 0.000 0.809 46 L CB 0.782 43.014 42.059 0.288 0.000 1.179 46 L HN 0.792 nan 8.230 nan 0.000 0.429 47 I N 1.039 121.745 120.570 0.226 0.000 4.139 47 I HA 0.416 4.586 4.170 -0.000 0.000 0.335 47 I C 0.282 176.506 176.117 0.178 0.000 1.327 47 I CA 0.241 61.640 61.300 0.164 0.000 1.112 47 I CB 0.068 38.160 38.000 0.153 0.000 1.058 47 I HN 0.596 nan 8.210 nan 0.000 0.396 48 S N 0.551 116.409 115.700 0.264 0.000 2.683 48 S HA 0.167 4.637 4.470 -0.000 0.000 0.269 48 S C -0.274 174.569 174.600 0.406 0.000 1.165 48 S CA -0.017 58.377 58.200 0.323 0.000 0.840 48 S CB 0.873 64.267 63.200 0.323 0.000 1.169 48 S HN 0.271 nan 8.310 nan 0.000 0.490 49 D N -0.083 120.545 120.400 0.381 0.000 2.349 49 D HA 0.024 4.664 4.640 -0.000 0.000 0.224 49 D C 1.121 177.456 176.300 0.059 0.000 1.029 49 D CA 0.440 54.535 54.000 0.159 0.000 0.879 49 D CB -0.326 40.304 40.800 -0.283 0.000 0.906 49 D HN 0.731 nan 8.370 nan 0.000 0.528 50 R N -2.146 118.399 120.500 0.075 0.000 2.517 50 R HA 0.258 4.597 4.340 -0.000 0.000 0.265 50 R C -0.508 175.641 176.300 -0.252 0.000 0.921 50 R CA -0.637 55.390 56.100 -0.120 0.000 1.054 50 R CB -0.167 30.006 30.300 -0.212 0.000 1.340 50 R HN -0.012 nan 8.270 nan 0.000 0.551 51 W N 1.127 122.498 121.300 0.118 0.000 2.702 51 W HA 0.615 5.274 4.660 -0.001 0.000 0.331 51 W C -0.876 175.726 176.519 0.139 0.000 1.049 51 W CA -0.817 56.602 57.345 0.122 0.000 1.230 51 W CB 2.318 31.841 29.460 0.104 0.000 1.408 51 W HN -0.310 nan 8.180 nan 0.000 0.492 52 V N 4.425 124.604 119.914 0.441 0.000 2.656 52 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 52 V C -0.383 175.911 176.094 0.332 0.000 1.051 52 V CA -1.083 61.412 62.300 0.324 0.000 0.893 52 V CB 1.767 33.734 31.823 0.240 0.000 0.999 52 V HN 0.396 nan 8.190 nan 0.000 0.426 53 L N 3.067 124.455 121.223 0.275 0.000 2.325 53 L HA 0.821 5.161 4.340 -0.000 0.000 0.278 53 L C 0.156 177.154 176.870 0.213 0.000 1.023 53 L CA 0.131 55.124 54.840 0.255 0.000 0.811 53 L CB 2.146 44.345 42.059 0.233 0.000 1.249 53 L HN 0.834 nan 8.230 nan 0.000 0.431 54 T N 1.098 115.766 114.554 0.189 0.000 2.645 54 T HA 0.686 5.036 4.350 -0.000 0.000 0.300 54 T C -1.552 173.198 174.700 0.083 0.000 1.210 54 T CA -0.182 61.994 62.100 0.126 0.000 1.034 54 T CB 1.541 70.466 68.868 0.095 0.000 1.537 54 T HN 0.619 nan 8.240 nan 0.000 0.492 55 A N 0.494 123.314 122.820 -0.001 0.000 2.306 55 A HA 0.762 5.082 4.320 -0.000 0.000 0.314 55 A C 1.432 178.926 177.584 -0.150 0.000 1.164 55 A CA 0.234 52.235 52.037 -0.059 0.000 0.822 55 A CB 0.517 19.442 19.000 -0.125 0.000 1.130 55 A HN 1.208 nan 8.150 nan 0.000 0.496 56 A N 1.105 123.786 122.820 -0.231 0.000 1.933 56 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 56 A C 1.774 179.109 177.584 -0.415 0.000 1.175 56 A CA 1.815 53.562 52.037 -0.484 0.000 0.628 56 A CB -1.010 17.320 19.000 -1.117 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.444 57 H N -1.794 117.121 119.070 -0.257 0.000 2.561 57 H HA -0.031 4.525 4.556 -0.001 0.000 0.278 57 H C 1.626 176.965 175.328 0.018 0.000 1.014 57 H CA 1.222 57.279 56.048 0.015 0.000 1.211 57 H CB -0.680 29.188 29.762 0.176 0.000 1.365 57 H HN 0.418 nan 8.280 nan 0.000 0.594 58 c N 1.029 119.452 118.600 -0.295 0.000 2.464 58 c HA 0.221 4.790 4.570 -0.000 0.000 0.278 58 c C 1.504 175.547 174.090 -0.077 0.000 1.375 58 c CA -0.135 56.072 56.329 -0.205 0.000 1.761 58 c CB -0.587 41.808 42.510 -0.192 0.000 1.944 58 c HN 0.360 nan 8.230 nan 0.000 0.509 59 L N -0.095 121.088 121.223 -0.066 0.000 2.298 59 L HA 0.510 4.849 4.340 -0.000 0.000 0.268 59 L C 0.626 177.489 176.870 -0.013 0.000 1.010 59 L CA -0.206 54.613 54.840 -0.034 0.000 0.812 59 L CB 1.133 43.170 42.059 -0.036 0.000 1.331 59 L HN 0.105 nan 8.230 nan 0.000 0.450 60 T N -3.912 110.623 114.554 -0.032 0.000 2.870 60 T HA 0.310 4.660 4.350 -0.000 0.000 0.277 60 T C 0.657 175.328 174.700 -0.047 0.000 1.000 60 T CA -0.645 61.425 62.100 -0.049 0.000 0.982 60 T CB 1.362 70.199 68.868 -0.051 0.000 1.249 60 T HN 0.502 nan 8.240 nan 0.000 0.589 61 E N 0.923 121.083 120.200 -0.068 0.000 2.070 61 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 61 E C 1.892 178.469 176.600 -0.038 0.000 1.004 61 E CA 1.535 57.899 56.400 -0.061 0.000 0.805 61 E CB -0.411 29.239 29.700 -0.083 0.000 0.744 61 E HN 0.535 nan 8.360 nan 0.000 0.451 62 N N 0.924 119.603 118.700 -0.037 0.000 2.520 62 N HA -0.091 4.648 4.740 -0.000 0.000 0.185 62 N C 0.216 175.716 175.510 -0.017 0.000 1.068 62 N CA 0.870 53.904 53.050 -0.026 0.000 0.911 62 N CB 0.088 38.559 38.487 -0.027 0.000 0.961 62 N HN 0.268 nan 8.380 nan 0.000 0.446 63 D N 0.103 120.496 120.400 -0.013 0.000 2.379 63 D HA 0.172 4.812 4.640 -0.000 0.000 0.208 63 D C 0.642 176.951 176.300 0.014 0.000 1.065 63 D CA 0.167 54.166 54.000 -0.002 0.000 0.848 63 D CB 1.147 41.944 40.800 -0.005 0.000 0.949 63 D HN 0.184 nan 8.370 nan 0.000 0.509 64 L N 0.435 121.666 121.223 0.015 0.000 2.279 64 L HA 0.645 4.985 4.340 -0.000 0.000 0.262 64 L C -0.530 176.365 176.870 0.042 0.000 1.019 64 L CA -1.097 53.768 54.840 0.041 0.000 0.823 64 L CB 2.633 44.714 42.059 0.037 0.000 1.358 64 L HN -0.179 nan 8.230 nan 0.000 0.432 65 L N 0.661 121.933 121.223 0.082 0.000 2.582 65 L HA 0.835 5.175 4.340 -0.000 0.000 0.257 65 L C -1.772 175.177 176.870 0.132 0.000 0.974 65 L CA -0.743 54.134 54.840 0.062 0.000 0.851 65 L CB 2.368 44.429 42.059 0.003 0.000 1.424 65 L HN 0.438 nan 8.230 nan 0.000 0.412 66 V N 0.349 120.322 119.914 0.099 0.000 2.735 66 V HA 0.702 4.822 4.120 -0.000 0.000 0.310 66 V C -0.708 175.449 176.094 0.106 0.000 1.061 66 V CA -0.677 61.714 62.300 0.153 0.000 0.913 66 V CB 1.805 33.709 31.823 0.133 0.000 1.005 66 V HN 0.922 nan 8.190 nan 0.000 0.428 67 R N 3.892 124.481 120.500 0.148 0.000 2.387 67 R HA 0.781 5.120 4.340 -0.000 0.000 0.314 67 R C -1.095 175.271 176.300 0.110 0.000 0.958 67 R CA -0.516 55.628 56.100 0.073 0.000 0.846 67 R CB 2.038 32.348 30.300 0.016 0.000 1.147 67 R HN 0.774 nan 8.270 nan 0.000 0.447 68 I N 0.515 121.142 120.570 0.094 0.000 2.603 68 I HA 0.405 4.575 4.170 -0.000 0.000 0.300 68 I C 0.994 177.176 176.117 0.108 0.000 1.017 68 I CA -0.526 60.853 61.300 0.132 0.000 1.098 68 I CB 2.126 40.214 38.000 0.146 0.000 1.279 68 I HN 0.890 nan 8.210 nan 0.000 0.437 69 G N 3.253 112.140 108.800 0.144 0.000 2.143 69 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.249 69 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.249 69 G C 0.110 175.066 174.900 0.094 0.000 0.981 69 G CA -0.305 44.875 45.100 0.132 0.000 0.665 69 G HN 0.588 nan 8.290 nan 0.000 0.528 70 K N -1.165 119.325 120.400 0.150 0.000 2.126 70 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 70 K C 0.765 177.608 176.600 0.405 0.000 1.007 70 K CA -0.198 56.186 56.287 0.162 0.000 0.928 70 K CB 1.135 33.643 32.500 0.012 0.000 1.013 70 K HN 0.335 nan 8.250 nan 0.000 0.473 71 H N -0.479 118.729 119.070 0.230 0.000 2.176 71 H HA 0.126 4.681 4.556 -0.000 0.000 0.228 71 H C 0.141 175.698 175.328 0.381 0.000 0.879 71 H CA 0.217 56.429 56.048 0.275 0.000 1.027 71 H CB 0.516 30.329 29.762 0.084 0.000 1.356 71 H HN 0.456 nan 8.280 nan 0.000 0.425 72 S N 0.498 116.315 115.700 0.194 0.000 2.565 72 S HA 0.120 4.589 4.470 -0.000 0.000 0.276 72 S C 1.371 175.969 174.600 -0.002 0.000 1.326 72 S CA -0.381 57.877 58.200 0.097 0.000 1.045 72 S CB 0.920 64.158 63.200 0.062 0.000 0.918 72 S HN 0.552 nan 8.310 nan 0.000 0.505 73 R N 1.719 122.214 120.500 -0.008 0.000 2.119 73 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 73 R C 1.709 177.904 176.300 -0.175 0.000 1.088 73 R CA 1.917 57.851 56.100 -0.277 0.000 0.984 73 R CB -0.381 29.924 30.300 0.008 0.000 0.884 73 R HN 0.844 nan 8.270 nan 0.000 0.447 74 T N -2.790 111.731 114.554 -0.056 0.000 2.978 74 T HA 0.280 4.629 4.350 -0.000 0.000 0.248 74 T C 0.793 175.493 174.700 -0.000 0.000 1.018 74 T CA -0.459 61.630 62.100 -0.018 0.000 1.026 74 T CB 0.191 69.062 68.868 0.006 0.000 1.032 74 T HN -0.026 nan 8.240 nan 0.000 0.485 75 R N 1.254 121.757 120.500 0.005 0.000 2.340 75 R HA 0.398 4.738 4.340 -0.000 0.000 0.300 75 R C -0.277 176.039 176.300 0.027 0.000 1.069 75 R CA -0.471 55.646 56.100 0.027 0.000 0.984 75 R CB 0.713 31.029 30.300 0.026 0.000 1.003 75 R HN 0.391 nan 8.270 nan 0.000 0.459 76 Y N 2.673 122.938 120.300 -0.058 0.000 2.555 76 Y HA 0.150 4.700 4.550 -0.000 0.000 0.447 76 Y C 0.129 175.993 175.900 -0.059 0.000 1.389 76 Y CA 0.019 58.075 58.100 -0.072 0.000 2.017 76 Y CB 0.595 39.009 38.460 -0.076 0.000 1.787 76 Y HN 0.479 nan 8.280 nan 0.000 0.655 77 R N 0.928 121.184 120.500 -0.408 0.000 2.566 77 R HA 0.236 4.576 4.340 -0.000 0.000 0.271 77 R C -0.978 175.242 176.300 -0.134 0.000 1.071 77 R CA -0.012 56.000 56.100 -0.148 0.000 0.915 77 R CB 0.550 30.902 30.300 0.087 0.000 1.228 77 R HN 0.958 nan 8.270 nan 0.000 0.449 78 N N 2.642 121.298 118.700 -0.072 0.000 2.741 78 N HA -0.243 4.496 4.740 -0.000 0.000 0.251 78 N C 0.154 175.614 175.510 -0.083 0.000 1.112 78 N CA 1.153 54.179 53.050 -0.041 0.000 0.750 78 N CB -0.555 37.927 38.487 -0.010 0.000 1.119 78 N HN 0.577 nan 8.380 nan 0.000 0.561 79 I N -0.619 119.840 120.570 -0.186 0.000 3.814 79 I HA -0.004 4.166 4.170 -0.000 0.000 0.264 79 I C 0.842 176.852 176.117 -0.179 0.000 1.145 79 I CA -0.160 60.986 61.300 -0.256 0.000 1.375 79 I CB 0.246 37.922 38.000 -0.539 0.000 1.638 79 I HN 0.152 nan 8.210 nan 0.000 0.432 80 E N 3.449 123.491 120.200 -0.264 0.000 2.349 80 E HA 0.312 4.662 4.350 -0.000 0.000 0.265 80 E C -0.858 175.685 176.600 -0.095 0.000 1.064 80 E CA -0.473 55.820 56.400 -0.179 0.000 0.886 80 E CB 1.149 30.687 29.700 -0.269 0.000 1.036 80 E HN -0.069 nan 8.360 nan 0.000 0.413 81 K N 2.622 123.015 120.400 -0.011 0.000 2.378 81 K HA 0.405 4.724 4.320 -0.000 0.000 0.252 81 K C -0.799 175.821 176.600 0.034 0.000 0.931 81 K CA -0.919 55.385 56.287 0.028 0.000 0.794 81 K CB 1.713 34.241 32.500 0.048 0.000 1.181 81 K HN 0.518 nan 8.250 nan 0.000 0.425 82 I N 1.733 122.324 120.570 0.035 0.000 2.354 82 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 82 I C -0.010 176.112 176.117 0.009 0.000 0.989 82 I CA -0.592 60.715 61.300 0.012 0.000 1.188 82 I CB 1.052 39.048 38.000 -0.007 0.000 1.342 82 I HN 0.328 nan 8.210 nan 0.000 0.457 83 S N 6.664 122.373 115.700 0.014 0.000 2.561 83 S HA 0.607 5.077 4.470 -0.000 0.000 0.303 83 S C 0.078 174.679 174.600 0.001 0.000 1.110 83 S CA -0.736 57.469 58.200 0.008 0.000 1.034 83 S CB 1.978 65.191 63.200 0.020 0.000 1.010 83 S HN 0.382 nan 8.310 nan 0.000 0.482 84 M N 2.417 122.008 119.600 -0.015 0.000 2.114 84 M HA 0.464 4.944 4.480 -0.000 0.000 0.293 84 M C -0.349 175.935 176.300 -0.026 0.000 1.201 84 M CA -0.261 55.027 55.300 -0.019 0.000 1.107 84 M CB -0.165 32.419 32.600 -0.028 0.000 1.405 84 M HN 0.523 nan 8.290 nan 0.000 0.486 85 L N 0.370 121.575 121.223 -0.031 0.000 2.334 85 L HA 0.311 4.651 4.340 -0.000 0.000 0.276 85 L C 1.262 178.091 176.870 -0.068 0.000 1.014 85 L CA -0.285 54.526 54.840 -0.049 0.000 0.815 85 L CB 1.704 43.741 42.059 -0.036 0.000 1.268 85 L HN 0.769 nan 8.230 nan 0.000 0.428 86 E N 1.785 121.930 120.200 -0.091 0.000 2.075 86 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 86 E C -0.011 176.527 176.600 -0.104 0.000 0.969 86 E CA 0.813 57.163 56.400 -0.085 0.000 0.815 86 E CB 0.650 30.297 29.700 -0.088 0.000 0.776 86 E HN 0.435 nan 8.360 nan 0.000 0.457 87 K N -0.316 119.997 120.400 -0.146 0.000 2.575 87 K HA 0.445 4.764 4.320 -0.000 0.000 0.279 87 K C -1.840 174.530 176.600 -0.382 0.000 0.969 87 K CA -0.439 55.673 56.287 -0.292 0.000 0.868 87 K CB 1.511 33.800 32.500 -0.352 0.000 1.457 87 K HN 0.019 nan 8.250 nan 0.000 0.426 88 I N 2.897 123.141 120.570 -0.543 0.000 2.569 88 I HA 0.441 4.610 4.170 -0.000 0.000 0.296 88 I C -1.116 174.618 176.117 -0.637 0.000 1.028 88 I CA -0.971 60.112 61.300 -0.362 0.000 1.082 88 I CB 1.557 39.471 38.000 -0.144 0.000 1.264 88 I HN 0.511 nan 8.210 nan 0.000 0.429 89 Y N 5.728 126.113 120.300 0.142 0.000 2.327 89 Y HA 0.535 5.085 4.550 -0.000 0.000 0.325 89 Y C -0.209 175.894 175.900 0.339 0.000 0.999 89 Y CA -0.575 57.630 58.100 0.174 0.000 1.195 89 Y CB 1.307 39.850 38.460 0.139 0.000 1.132 89 Y HN 0.277 nan 8.280 nan 0.000 0.455 90 I N 3.112 123.906 120.570 0.374 0.000 2.428 90 I HA 0.187 4.357 4.170 -0.000 0.000 0.296 90 I C 0.357 176.674 176.117 0.334 0.000 0.985 90 I CA -1.005 60.469 61.300 0.290 0.000 1.260 90 I CB 0.881 38.968 38.000 0.145 0.000 1.389 90 I HN 0.594 nan 8.210 nan 0.000 0.484 91 H N 8.288 127.313 119.070 -0.074 0.000 3.070 91 H HA 0.031 4.587 4.556 -0.001 0.000 0.313 91 H C -1.648 173.696 175.328 0.027 0.000 0.997 91 H CA -1.308 54.519 56.048 -0.369 0.000 1.438 91 H CB 1.237 30.503 29.762 -0.828 0.000 1.455 91 H HN 0.360 nan 8.280 nan 0.000 0.575 92 P HA -0.124 nan 4.420 nan 0.000 0.221 92 P C 0.486 177.965 177.300 0.298 0.000 1.145 92 P CA 1.225 64.478 63.100 0.254 0.000 0.795 92 P CB 0.276 32.088 31.700 0.187 0.000 0.775 93 R N -1.222 119.550 120.500 0.452 0.000 2.552 93 R HA 0.122 4.462 4.340 -0.000 0.000 0.314 93 R C 0.202 176.538 176.300 0.061 0.000 1.041 93 R CA -0.699 55.515 56.100 0.189 0.000 1.076 93 R CB -0.460 29.913 30.300 0.123 0.000 1.290 93 R HN 0.156 nan 8.270 nan 0.000 0.563 94 Y N 1.760 122.084 120.300 0.040 0.000 2.605 94 Y HA 0.018 4.567 4.550 -0.001 0.000 0.336 94 Y C 0.049 175.959 175.900 0.016 0.000 1.111 94 Y CA -0.928 57.172 58.100 -0.001 0.000 1.422 94 Y CB 0.111 38.633 38.460 0.103 0.000 1.193 94 Y HN -0.098 nan 8.280 nan 0.000 0.526 95 N N 8.613 127.141 118.700 -0.287 0.000 2.968 95 N HA -0.009 4.730 4.740 -0.000 0.000 0.271 95 N C -0.108 175.029 175.510 -0.622 0.000 1.174 95 N CA -0.439 52.324 53.050 -0.479 0.000 1.096 95 N CB -0.307 37.991 38.487 -0.315 0.000 1.403 95 N HN 0.832 nan 8.380 nan 0.000 0.522 96 W N 3.042 123.854 121.300 -0.815 0.000 2.888 96 W HA 0.128 4.787 4.660 -0.001 0.000 0.412 96 W C 0.906 177.220 176.519 -0.341 0.000 0.916 96 W CA -0.598 56.355 57.345 -0.653 0.000 2.070 96 W CB -0.926 28.148 29.460 -0.644 0.000 0.838 96 W HN 0.484 nan 8.180 nan 0.000 0.717 97 E N 3.186 123.158 120.200 -0.380 0.000 2.239 97 E HA -0.372 3.978 4.350 -0.000 0.000 0.240 97 E C 1.106 177.498 176.600 -0.347 0.000 1.079 97 E CA 3.182 59.395 56.400 -0.312 0.000 0.991 97 E CB -0.277 29.253 29.700 -0.283 0.000 0.863 97 E HN 0.458 nan 8.360 nan 0.000 0.491 98 N N -0.887 117.594 118.700 -0.364 0.000 2.184 98 N HA 0.087 4.827 4.740 -0.000 0.000 0.234 98 N C 0.139 175.377 175.510 -0.454 0.000 1.282 98 N CA 0.291 53.049 53.050 -0.487 0.000 0.877 98 N CB 0.068 38.331 38.487 -0.373 0.000 1.184 98 N HN 0.377 nan 8.380 nan 0.000 0.510 99 L N -0.384 120.671 121.223 -0.281 0.000 3.865 99 L HA -0.238 4.102 4.340 -0.000 0.000 0.408 99 L C -0.503 176.429 176.870 0.102 0.000 1.209 99 L CA 0.636 55.462 54.840 -0.024 0.000 0.940 99 L CB -1.916 40.145 42.059 0.005 0.000 1.971 99 L HN 0.247 nan 8.230 nan 0.000 0.899 100 D N 1.564 121.956 120.400 -0.013 0.000 2.443 100 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 100 D C 0.920 177.232 176.300 0.020 0.000 1.136 100 D CA 0.412 54.415 54.000 0.006 0.000 0.879 100 D CB 0.454 41.209 40.800 -0.074 0.000 1.195 100 D HN 0.217 nan 8.370 nan 0.000 0.443 101 R N 1.603 122.084 120.500 -0.032 0.000 3.267 101 R HA -0.205 4.134 4.340 -0.000 0.000 0.254 101 R C -0.814 175.469 176.300 -0.028 0.000 0.993 101 R CA 0.444 56.441 56.100 -0.173 0.000 0.670 101 R CB -1.700 28.256 30.300 -0.574 0.000 1.125 101 R HN 0.435 nan 8.270 nan 0.000 0.434 102 D N 1.509 121.961 120.400 0.087 0.000 2.551 102 D HA 0.343 4.983 4.640 -0.000 0.000 0.223 102 D C -0.162 176.135 176.300 -0.006 0.000 1.144 102 D CA 0.083 54.134 54.000 0.085 0.000 1.025 102 D CB 0.139 41.088 40.800 0.248 0.000 1.085 102 D HN 0.413 nan 8.370 nan 0.000 0.506 103 I N 0.890 121.397 120.570 -0.106 0.000 2.827 103 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 103 I C -1.886 174.222 176.117 -0.016 0.000 1.235 103 I CA -0.658 60.623 61.300 -0.031 0.000 1.021 103 I CB 1.824 39.819 38.000 -0.007 0.000 1.259 103 I HN 0.252 nan 8.210 nan 0.000 0.427 104 A N 7.119 130.041 122.820 0.170 0.000 2.549 104 A HA 0.781 5.100 4.320 -0.000 0.000 0.297 104 A C -2.073 175.758 177.584 0.412 0.000 1.061 104 A CA -0.499 51.724 52.037 0.310 0.000 0.690 104 A CB 1.698 20.784 19.000 0.143 0.000 1.287 104 A HN 0.640 nan 8.150 nan 0.000 0.402 105 L N 1.705 123.241 121.223 0.521 0.000 2.334 105 L HA 0.701 5.040 4.340 -0.000 0.000 0.276 105 L C -0.404 176.795 176.870 0.548 0.000 1.014 105 L CA -0.304 54.831 54.840 0.492 0.000 0.815 105 L CB 1.897 44.155 42.059 0.332 0.000 1.268 105 L HN 0.757 nan 8.230 nan 0.000 0.428 106 M N 3.630 123.546 119.600 0.527 0.000 2.259 106 M HA 0.386 4.866 4.480 -0.000 0.000 0.304 106 M C -0.846 175.565 176.300 0.185 0.000 1.019 106 M CA -0.531 54.958 55.300 0.314 0.000 0.922 106 M CB 2.382 35.089 32.600 0.178 0.000 1.600 106 M HN 0.353 nan 8.290 nan 0.000 0.433 107 K N 4.022 124.348 120.400 -0.124 0.000 2.211 107 K HA 0.570 4.890 4.320 -0.000 0.000 0.275 107 K C -1.082 175.335 176.600 -0.304 0.000 1.024 107 K CA -0.493 55.421 56.287 -0.622 0.000 0.887 107 K CB 0.967 32.971 32.500 -0.827 0.000 1.084 107 K HN 0.727 nan 8.250 nan 0.000 0.463 108 L N 4.689 125.746 121.223 -0.277 0.000 2.426 108 L HA 0.085 4.425 4.340 -0.000 0.000 0.271 108 L C 1.612 178.397 176.870 -0.142 0.000 1.169 108 L CA -0.025 54.729 54.840 -0.142 0.000 0.836 108 L CB 0.663 42.667 42.059 -0.091 0.000 1.112 108 L HN 0.794 nan 8.230 nan 0.000 0.465 109 K N 1.449 121.795 120.400 -0.090 0.000 2.147 109 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 109 K C 0.095 176.653 176.600 -0.070 0.000 1.049 109 K CA 1.107 57.349 56.287 -0.075 0.000 0.936 109 K CB 0.262 32.731 32.500 -0.052 0.000 0.722 109 K HN 0.524 nan 8.250 nan 0.000 0.446 110 K N 0.444 120.805 120.400 -0.066 0.000 2.501 110 K HA 0.362 4.681 4.320 -0.000 0.000 0.252 110 K C -3.119 173.441 176.600 -0.066 0.000 0.934 110 K CA -2.061 54.190 56.287 -0.061 0.000 0.797 110 K CB 0.949 33.422 32.500 -0.045 0.000 1.270 110 K HN -0.079 nan 8.250 nan 0.000 0.431 111 P HA 0.008 nan 4.420 nan 0.000 0.265 111 P C -0.086 177.162 177.300 -0.088 0.000 1.187 111 P CA -0.239 62.808 63.100 -0.089 0.000 0.766 111 P CB 0.962 32.598 31.700 -0.107 0.000 0.820 112 V N 2.863 122.730 119.914 -0.078 0.000 2.567 112 V HA 0.496 4.616 4.120 -0.000 0.000 0.289 112 V C 0.161 176.152 176.094 -0.173 0.000 1.049 112 V CA -0.623 61.646 62.300 -0.051 0.000 0.969 112 V CB 0.989 32.846 31.823 0.056 0.000 0.995 112 V HN 0.774 nan 8.190 nan 0.000 0.471 113 A N 6.438 129.191 122.820 -0.112 0.000 2.363 113 A HA 0.650 4.969 4.320 -0.000 0.000 0.270 113 A C -0.457 177.125 177.584 -0.004 0.000 1.121 113 A CA -0.301 51.641 52.037 -0.159 0.000 0.800 113 A CB -0.002 18.965 19.000 -0.055 0.000 1.052 113 A HN 0.677 nan 8.150 nan 0.000 0.493 114 F N 1.442 121.421 119.950 0.049 0.000 2.406 114 F HA 0.550 5.076 4.527 -0.001 0.000 0.327 114 F C 1.288 177.135 175.800 0.078 0.000 1.153 114 F CA 0.032 58.072 58.000 0.068 0.000 1.218 114 F CB 1.032 40.067 39.000 0.058 0.000 1.215 114 F HN 0.782 nan 8.300 nan 0.000 0.570 115 S N -0.796 115.087 115.700 0.306 0.000 2.800 115 S HA 0.313 4.783 4.470 -0.000 0.000 0.293 115 S C -0.063 174.548 174.600 0.019 0.000 1.209 115 S CA -0.752 57.541 58.200 0.155 0.000 0.884 115 S CB 1.084 64.395 63.200 0.185 0.000 1.244 115 S HN 0.332 nan 8.310 nan 0.000 0.540 116 D N -0.009 120.265 120.400 -0.211 0.000 2.310 116 D HA 0.085 4.725 4.640 -0.000 0.000 0.212 116 D C 0.719 176.653 176.300 -0.609 0.000 0.965 116 D CA 1.381 55.086 54.000 -0.492 0.000 0.879 116 D CB -0.279 40.053 40.800 -0.781 0.000 0.921 116 D HN 0.587 nan 8.370 nan 0.000 0.510 117 Y N -0.672 119.624 120.300 -0.007 0.000 2.444 117 Y HA 0.362 4.912 4.550 -0.000 0.000 0.249 117 Y C 0.726 176.624 175.900 -0.004 0.000 1.134 117 Y CA -0.213 57.868 58.100 -0.032 0.000 1.261 117 Y CB 0.832 39.279 38.460 -0.021 0.000 1.143 117 Y HN -0.198 nan 8.280 nan 0.000 0.523 118 I N 0.450 121.124 120.570 0.175 0.000 2.439 118 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 118 I C -1.275 174.953 176.117 0.184 0.000 1.021 118 I CA -0.536 60.884 61.300 0.201 0.000 1.091 118 I CB 1.624 39.791 38.000 0.279 0.000 1.242 118 I HN 0.055 nan 8.210 nan 0.000 0.439 119 H N 7.154 126.197 119.070 -0.045 0.000 3.086 119 H HA 0.392 4.948 4.556 -0.000 0.000 0.353 119 H C -2.922 172.390 175.328 -0.027 0.000 1.134 119 H CA -0.964 54.933 56.048 -0.251 0.000 1.248 119 H CB 3.092 32.768 29.762 -0.143 0.000 1.878 119 H HN 0.223 nan 8.280 nan 0.000 0.527 120 P HA 0.110 nan 4.420 nan 0.000 0.277 120 P C -0.594 176.781 177.300 0.126 0.000 1.240 120 P CA -0.320 62.766 63.100 -0.024 0.000 0.798 120 P CB 1.914 33.514 31.700 -0.168 0.000 0.979 121 V N 2.515 122.407 119.914 -0.037 0.000 2.997 121 V HA 0.253 4.373 4.120 -0.000 0.000 0.311 121 V C -0.080 175.822 176.094 -0.320 0.000 1.066 121 V CA -0.399 61.570 62.300 -0.551 0.000 1.039 121 V CB 1.249 32.437 31.823 -1.058 0.000 1.081 121 V HN 0.697 nan 8.190 nan 0.000 0.467 122 C N 5.031 124.077 119.300 -0.423 0.000 2.398 122 C HA 0.528 4.988 4.460 -0.000 0.000 0.364 122 C C 0.107 175.022 174.990 -0.125 0.000 1.219 122 C CA -0.860 57.950 59.018 -0.346 0.000 2.312 122 C CB 0.190 27.447 27.740 -0.805 0.000 2.428 122 C HN 0.715 nan 8.230 nan 0.000 0.564 123 L N 4.525 125.782 121.223 0.056 0.000 2.309 123 L HA 0.435 4.774 4.340 -0.000 0.000 0.282 123 L C -1.863 175.233 176.870 0.377 0.000 1.036 123 L CA -1.386 53.576 54.840 0.202 0.000 0.806 123 L CB 1.452 43.605 42.059 0.157 0.000 1.220 123 L HN 0.466 nan 8.230 nan 0.000 0.429 124 P HA 0.073 nan 4.420 nan 0.000 0.275 124 P C -1.380 176.026 177.300 0.178 0.000 1.228 124 P CA -0.358 62.865 63.100 0.205 0.000 0.786 124 P CB 0.926 32.633 31.700 0.011 0.000 0.927 125 D N 1.939 122.331 120.400 -0.013 0.000 2.388 125 D HA 0.130 4.770 4.640 -0.000 0.000 0.254 125 D C 1.079 177.167 176.300 -0.354 0.000 1.111 125 D CA -0.791 53.210 54.000 0.001 0.000 0.993 125 D CB 1.575 42.371 40.800 -0.008 0.000 1.118 125 D HN 0.319 nan 8.370 nan 0.000 0.502 126 R N 0.130 120.435 120.500 -0.325 0.000 2.103 126 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 126 R C 2.036 178.036 176.300 -0.500 0.000 1.142 126 R CA 1.894 57.587 56.100 -0.678 0.000 0.960 126 R CB -0.124 30.116 30.300 -0.101 0.000 0.858 126 R HN 0.686 nan 8.270 nan 0.000 0.439 127 E N -0.149 119.880 120.200 -0.285 0.000 2.072 127 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 127 E C -0.268 176.164 176.600 -0.280 0.000 0.985 127 E CA 1.095 57.359 56.400 -0.227 0.000 0.801 127 E CB 0.031 29.642 29.700 -0.148 0.000 0.750 127 E HN 0.194 nan 8.360 nan 0.000 0.452 128 T N 1.825 116.169 114.554 -0.350 0.000 2.793 128 T HA 0.119 4.469 4.350 -0.000 0.000 0.289 128 T C 0.812 175.267 174.700 -0.408 0.000 0.956 128 T CA 0.666 62.504 62.100 -0.436 0.000 1.177 128 T CB 0.528 68.960 68.868 -0.727 0.000 0.897 128 T HN 0.332 nan 8.240 nan 0.000 0.533 129 L N 1.066 122.245 121.223 -0.074 0.000 2.099 129 L HA -0.130 4.210 4.340 -0.000 0.000 0.484 129 L C 0.681 177.539 176.870 -0.021 0.000 0.718 129 L CA 0.235 55.086 54.840 0.018 0.000 3.119 129 L CB -1.116 40.890 42.059 -0.089 0.000 0.745 129 L HN 0.441 nan 8.230 nan 0.000 0.741 130 L N 3.151 124.261 121.223 -0.188 0.000 2.376 130 L HA 0.245 4.585 4.340 -0.000 0.000 0.250 130 L C 0.327 176.998 176.870 -0.332 0.000 1.335 130 L CA 1.227 55.870 54.840 -0.329 0.000 1.214 130 L CB -0.209 41.573 42.059 -0.460 0.000 1.395 130 L HN 0.114 nan 8.230 nan 0.000 0.424 131 Q N 2.280 121.852 119.800 -0.379 0.000 2.372 131 Q HA 0.640 4.979 4.340 -0.000 0.000 0.273 131 Q C -0.231 175.479 176.000 -0.482 0.000 1.078 131 Q CA -0.984 54.512 55.803 -0.510 0.000 0.806 131 Q CB 1.884 30.135 28.738 -0.812 0.000 1.332 131 Q HN 0.515 nan 8.270 nan 0.000 0.435 132 A N 0.731 123.340 122.820 -0.352 0.000 2.567 132 A HA 0.364 4.683 4.320 -0.000 0.000 0.240 132 A C 1.235 178.686 177.584 -0.222 0.000 1.053 132 A CA 1.373 53.262 52.037 -0.246 0.000 0.755 132 A CB -0.692 18.195 19.000 -0.189 0.000 0.978 132 A HN 1.088 nan 8.150 nan 0.000 0.507 133 G N 0.913 109.651 108.800 -0.103 0.000 2.317 133 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.227 133 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.227 133 G C 0.170 175.170 174.900 0.166 0.000 1.042 133 G CA 0.285 45.394 45.100 0.014 0.000 0.623 133 G HN 0.797 nan 8.290 nan 0.000 0.509 134 Y N 1.939 122.197 120.300 -0.070 0.000 2.411 134 Y HA 0.565 5.115 4.550 -0.001 0.000 0.333 134 Y C 1.143 177.015 175.900 -0.046 0.000 1.186 134 Y CA -0.768 57.295 58.100 -0.062 0.000 1.381 134 Y CB 0.563 38.973 38.460 -0.083 0.000 1.273 134 Y HN 0.149 nan 8.280 nan 0.000 0.546 135 K N 1.394 121.855 120.400 0.100 0.000 2.130 135 K HA 0.641 4.960 4.320 -0.000 0.000 0.268 135 K C 0.308 176.904 176.600 -0.007 0.000 0.983 135 K CA -0.532 55.776 56.287 0.034 0.000 0.893 135 K CB 1.532 34.034 32.500 0.004 0.000 1.066 135 K HN 0.861 nan 8.250 nan 0.000 0.450 136 G N 1.144 109.880 108.800 -0.108 0.000 2.932 136 G HA2 0.546 4.506 3.960 -0.000 0.000 0.283 136 G HA3 0.546 4.506 3.960 -0.000 0.000 0.283 136 G C -1.340 173.195 174.900 -0.609 0.000 1.336 136 G CA -0.616 44.179 45.100 -0.508 0.000 1.056 136 G HN 0.519 nan 8.290 nan 0.000 0.522 137 R N -0.732 119.357 120.500 -0.685 0.000 2.628 137 R HA 0.617 4.957 4.340 -0.000 0.000 0.288 137 R C -1.684 174.399 176.300 -0.361 0.000 0.980 137 R CA -0.439 55.450 56.100 -0.352 0.000 0.891 137 R CB 2.186 32.442 30.300 -0.074 0.000 1.188 137 R HN 0.342 nan 8.270 nan 0.000 0.450 138 V N 2.963 122.770 119.914 -0.179 0.000 2.555 138 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 138 V C -0.274 175.807 176.094 -0.022 0.000 1.038 138 V CA -0.637 61.651 62.300 -0.020 0.000 0.887 138 V CB 1.973 33.878 31.823 0.136 0.000 0.991 138 V HN 1.000 nan 8.190 nan 0.000 0.434 139 T N 0.385 114.930 114.554 -0.016 0.000 2.906 139 T HA 0.963 5.313 4.350 -0.000 0.000 0.295 139 T C -0.182 174.436 174.700 -0.136 0.000 1.061 139 T CA -0.368 61.660 62.100 -0.120 0.000 1.000 139 T CB 2.147 70.911 68.868 -0.173 0.000 1.103 139 T HN 1.438 nan 8.240 nan 0.000 0.486 140 G N -0.285 108.344 108.800 -0.285 0.000 2.328 140 G HA2 0.409 4.369 3.960 -0.000 0.000 0.295 140 G HA3 0.409 4.369 3.960 -0.000 0.000 0.295 140 G C -1.402 173.315 174.900 -0.305 0.000 1.413 140 G CA -0.853 44.107 45.100 -0.233 0.000 0.817 140 G HN 0.669 nan 8.290 nan 0.000 0.546 141 W N 1.203 122.494 121.300 -0.014 0.000 2.926 141 W HA 0.395 5.055 4.660 -0.000 0.000 0.419 141 W C 1.007 177.512 176.519 -0.024 0.000 0.993 141 W CA -0.177 57.150 57.345 -0.029 0.000 2.025 141 W CB 1.008 30.444 29.460 -0.040 0.000 1.152 141 W HN 0.819 nan 8.180 nan 0.000 0.659 142 G N 1.361 110.248 108.800 0.146 0.000 2.621 142 G HA2 0.037 3.996 3.960 -0.000 0.000 0.271 142 G HA3 0.037 3.996 3.960 -0.000 0.000 0.271 142 G C 0.319 175.265 174.900 0.076 0.000 1.236 142 G CA -0.479 44.680 45.100 0.098 0.000 0.958 142 G HN -0.095 nan 8.290 nan 0.000 0.512 143 N N -0.621 118.115 118.700 0.061 0.000 2.441 143 N HA 0.012 4.751 4.740 -0.000 0.000 0.251 143 N C 1.386 176.922 175.510 0.043 0.000 1.242 143 N CA -0.169 52.911 53.050 0.050 0.000 0.898 143 N CB 1.173 39.687 38.487 0.044 0.000 1.100 143 N HN 0.319 nan 8.380 nan 0.000 0.443 144 L N -0.160 121.085 121.223 0.038 0.000 2.492 144 L HA 0.021 4.361 4.340 -0.000 0.000 0.223 144 L C 0.277 177.165 176.870 0.030 0.000 1.132 144 L CA 0.607 55.466 54.840 0.031 0.000 0.850 144 L CB -0.018 42.057 42.059 0.027 0.000 0.966 144 L HN 0.218 nan 8.230 nan 0.000 0.454 145 K N -1.502 118.917 120.400 0.031 0.000 2.556 145 K HA 0.149 4.469 4.320 -0.000 0.000 0.274 145 K C 0.378 176.996 176.600 0.031 0.000 0.966 145 K CA -0.729 55.576 56.287 0.029 0.000 0.865 145 K CB 2.255 34.769 32.500 0.024 0.000 1.444 145 K HN -0.014 nan 8.250 nan 0.000 0.433 146 E N 0.450 120.668 120.200 0.030 0.000 2.077 146 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 146 E C 0.600 177.218 176.600 0.028 0.000 0.989 146 E CA 2.002 58.421 56.400 0.032 0.000 0.800 146 E CB 0.273 29.991 29.700 0.030 0.000 0.746 146 E HN 0.726 nan 8.360 nan 0.000 0.452 150 G N 1.887 110.702 108.800 0.025 0.000 2.326 150 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.286 150 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.286 150 G C -0.286 174.635 174.900 0.035 0.000 1.096 150 G CA 0.416 45.533 45.100 0.028 0.000 1.003 150 G HN 0.753 nan 8.290 nan 0.000 0.503 151 Q N 0.290 120.113 119.800 0.039 0.000 2.309 151 Q HA 0.552 4.892 4.340 -0.000 0.000 0.264 151 Q C -2.280 173.755 176.000 0.058 0.000 1.008 151 Q CA -2.076 53.758 55.803 0.053 0.000 0.853 151 Q CB 2.844 31.613 28.738 0.052 0.000 1.314 151 Q HN 0.330 nan 8.270 nan 0.000 0.448 152 P HA -0.015 nan 4.420 nan 0.000 0.274 152 P C 0.115 177.473 177.300 0.095 0.000 1.231 152 P CA -0.093 63.050 63.100 0.073 0.000 0.790 152 P CB 1.311 33.048 31.700 0.062 0.000 0.951 153 S N 1.437 117.175 115.700 0.064 0.000 2.414 153 S HA 0.063 4.532 4.470 -0.000 0.000 0.227 153 S C 1.066 175.712 174.600 0.076 0.000 1.022 153 S CA 0.773 59.011 58.200 0.062 0.000 0.958 153 S CB -0.831 62.395 63.200 0.042 0.000 0.797 153 S HN 0.531 nan 8.310 nan 0.000 0.493 154 V N -1.885 118.052 119.914 0.038 0.000 3.160 154 V HA 0.709 4.828 4.120 -0.000 0.000 0.310 154 V C -0.350 175.662 176.094 -0.136 0.000 1.181 154 V CA -1.668 60.592 62.300 -0.067 0.000 1.047 154 V CB 1.176 32.773 31.823 -0.375 0.000 1.068 154 V HN 0.266 nan 8.190 nan 0.000 0.441 155 L N 2.660 123.671 121.223 -0.352 0.000 2.615 155 L HA 0.215 4.555 4.340 -0.000 0.000 0.284 155 L C 0.244 176.819 176.870 -0.491 0.000 1.237 155 L CA 1.264 55.579 54.840 -0.874 0.000 0.905 155 L CB -0.166 41.362 42.059 -0.884 0.000 1.149 155 L HN 0.842 nan 8.230 nan 0.000 0.499 156 Q N 3.876 123.409 119.800 -0.444 0.000 2.226 156 Q HA 0.580 4.920 4.340 -0.000 0.000 0.256 156 Q C -1.008 174.867 176.000 -0.209 0.000 0.962 156 Q CA -0.500 55.164 55.803 -0.232 0.000 0.887 156 Q CB 2.276 30.930 28.738 -0.140 0.000 1.282 156 Q HN 0.583 nan 8.270 nan 0.000 0.449 157 V N 1.465 121.303 119.914 -0.127 0.000 2.841 157 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 157 V C -1.521 174.547 176.094 -0.043 0.000 1.090 157 V CA -0.667 61.574 62.300 -0.099 0.000 0.930 157 V CB 2.290 34.049 31.823 -0.107 0.000 1.014 157 V HN 0.525 nan 8.190 nan 0.000 0.425 158 V N 6.150 126.049 119.914 -0.024 0.000 2.851 158 V HA 0.654 4.773 4.120 -0.000 0.000 0.307 158 V C -1.216 174.882 176.094 0.006 0.000 1.129 158 V CA -0.664 61.647 62.300 0.019 0.000 0.932 158 V CB 2.607 34.463 31.823 0.054 0.000 1.024 158 V HN 0.987 nan 8.190 nan 0.000 0.426 159 N N 5.975 124.699 118.700 0.041 0.000 2.438 159 N HA 0.721 5.461 4.740 -0.000 0.000 0.282 159 N C -1.130 174.396 175.510 0.027 0.000 1.037 159 N CA -0.151 52.906 53.050 0.011 0.000 0.942 159 N CB 1.738 40.255 38.487 0.049 0.000 1.136 159 N HN 0.612 nan 8.380 nan 0.000 0.481 160 L N 2.571 123.749 121.223 -0.075 0.000 2.422 160 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 160 L C -2.420 174.365 176.870 -0.141 0.000 0.984 160 L CA -1.913 52.827 54.840 -0.166 0.000 0.819 160 L CB 3.139 45.189 42.059 -0.014 0.000 1.330 160 L HN 0.267 nan 8.230 nan 0.000 0.410 161 P HA 0.291 nan 4.420 nan 0.000 0.284 161 P C -0.575 176.684 177.300 -0.068 0.000 1.253 161 P CA -0.319 62.694 63.100 -0.144 0.000 0.800 161 P CB 1.362 32.935 31.700 -0.212 0.000 0.961 162 I N 2.098 122.650 120.570 -0.030 0.000 2.634 162 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 162 I C 0.596 176.617 176.117 -0.160 0.000 1.124 162 I CA -0.258 60.977 61.300 -0.109 0.000 1.417 162 I CB 0.688 38.569 38.000 -0.198 0.000 1.396 162 I HN 0.057 nan 8.210 nan 0.000 0.571 163 V N 5.272 125.058 119.914 -0.213 0.000 2.547 163 V HA 0.197 4.316 4.120 -0.000 0.000 0.299 163 V C -0.108 175.844 176.094 -0.236 0.000 1.040 163 V CA -0.892 61.234 62.300 -0.289 0.000 0.913 163 V CB 1.697 33.180 31.823 -0.567 0.000 0.992 163 V HN 0.646 nan 8.190 nan 0.000 0.449 164 E N 2.057 122.138 120.200 -0.198 0.000 2.452 164 E HA 0.047 4.397 4.350 -0.000 0.000 0.261 164 E C 1.107 177.637 176.600 -0.117 0.000 0.987 164 E CA 0.188 56.505 56.400 -0.139 0.000 0.926 164 E CB 0.334 29.970 29.700 -0.106 0.000 0.934 164 E HN 0.507 nan 8.360 nan 0.000 0.452 165 R N 4.039 124.500 120.500 -0.065 0.000 2.103 165 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 165 R C -0.843 175.460 176.300 0.005 0.000 1.142 165 R CA 1.587 57.681 56.100 -0.011 0.000 0.960 165 R CB -0.806 29.506 30.300 0.021 0.000 0.858 165 R HN 0.455 nan 8.270 nan 0.000 0.439 166 P HA -0.119 nan 4.420 nan 0.000 0.217 166 P C 1.153 178.462 177.300 0.015 0.000 1.150 166 P CA 1.044 64.150 63.100 0.011 0.000 0.832 166 P CB 0.105 31.805 31.700 0.000 0.000 0.787 167 V N -0.929 118.967 119.914 -0.029 0.000 2.379 167 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 167 V C 2.479 178.559 176.094 -0.023 0.000 1.044 167 V CA 1.766 64.043 62.300 -0.039 0.000 1.036 167 V CB -1.421 30.323 31.823 -0.132 0.000 0.664 167 V HN 0.202 nan 8.190 nan 0.000 0.453 168 c N -0.117 118.438 118.600 -0.075 0.000 2.429 168 c HA -0.181 4.388 4.570 -0.000 0.000 0.277 168 c C 2.791 177.047 174.090 0.276 0.000 1.262 168 c CA 1.510 57.866 56.329 0.045 0.000 1.733 168 c CB -0.895 41.614 42.510 -0.002 0.000 2.010 168 c HN 0.601 nan 8.230 nan 0.000 0.483 169 K N 0.763 121.275 120.400 0.187 0.000 2.026 169 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 169 K C 1.369 178.062 176.600 0.155 0.000 1.048 169 K CA 1.786 58.179 56.287 0.176 0.000 0.929 169 K CB -0.256 32.311 32.500 0.111 0.000 0.713 169 K HN 0.408 nan 8.250 nan 0.000 0.439 170 D N 0.188 120.665 120.400 0.130 0.000 2.312 170 D HA -0.086 4.554 4.640 -0.000 0.000 0.211 170 D C 1.728 178.122 176.300 0.157 0.000 0.964 170 D CA 1.058 55.129 54.000 0.118 0.000 0.877 170 D CB 0.150 41.006 40.800 0.092 0.000 0.924 170 D HN 0.334 nan 8.370 nan 0.000 0.515 171 S N -1.162 114.676 115.700 0.230 0.000 2.561 171 S HA 0.004 4.474 4.470 -0.000 0.000 0.225 171 S C 0.935 175.681 174.600 0.244 0.000 0.977 171 S CA 0.125 58.492 58.200 0.279 0.000 0.926 171 S CB 0.337 63.822 63.200 0.474 0.000 0.769 171 S HN 0.087 nan 8.310 nan 0.000 0.533 172 T N -0.217 114.469 114.554 0.220 0.000 2.868 172 T HA 0.484 4.834 4.350 -0.000 0.000 0.306 172 T C 0.062 174.819 174.700 0.095 0.000 1.224 172 T CA -0.839 61.364 62.100 0.171 0.000 1.012 172 T CB 1.594 70.599 68.868 0.228 0.000 1.221 172 T HN 0.137 nan 8.240 nan 0.000 0.499 173 R N 1.546 122.073 120.500 0.045 0.000 2.240 173 R HA 0.327 4.667 4.340 -0.000 0.000 0.203 173 R C 0.655 176.928 176.300 -0.045 0.000 1.011 173 R CA 0.289 56.390 56.100 0.001 0.000 1.007 173 R CB -0.068 30.223 30.300 -0.016 0.000 0.911 173 R HN 0.538 nan 8.270 nan 0.000 0.468 174 I N 1.843 122.365 120.570 -0.079 0.000 2.692 174 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 174 I C 0.785 176.835 176.117 -0.111 0.000 1.159 174 I CA -0.150 61.037 61.300 -0.189 0.000 1.423 174 I CB 0.505 38.238 38.000 -0.444 0.000 1.380 174 I HN 0.024 nan 8.210 nan 0.000 0.580 175 R N 6.469 126.892 120.500 -0.128 0.000 2.343 175 R HA 0.214 4.554 4.340 -0.000 0.000 0.326 175 R C -0.669 175.611 176.300 -0.033 0.000 1.055 175 R CA -0.516 55.544 56.100 -0.066 0.000 0.961 175 R CB 0.238 30.489 30.300 -0.082 0.000 0.978 175 R HN 0.417 nan 8.270 nan 0.000 0.443 176 I N 4.296 124.893 120.570 0.044 0.000 2.472 176 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 176 I C 1.058 177.236 176.117 0.102 0.000 1.016 176 I CA -0.052 61.322 61.300 0.124 0.000 1.348 176 I CB 1.108 39.247 38.000 0.232 0.000 1.417 176 I HN 0.715 nan 8.210 nan 0.000 0.521 177 T N 0.327 114.952 114.554 0.118 0.000 2.927 177 T HA 0.368 4.717 4.350 -0.000 0.000 0.286 177 T C 0.526 175.290 174.700 0.107 0.000 1.040 177 T CA -0.679 61.468 62.100 0.078 0.000 1.010 177 T CB 1.746 70.637 68.868 0.037 0.000 1.177 177 T HN 0.447 nan 8.240 nan 0.000 0.546 178 D N 0.479 120.916 120.400 0.061 0.000 2.371 178 D HA -0.002 4.638 4.640 -0.000 0.000 0.221 178 D C 0.851 177.177 176.300 0.044 0.000 0.986 178 D CA 0.432 54.462 54.000 0.051 0.000 0.899 178 D CB -0.093 40.702 40.800 -0.009 0.000 0.902 178 D HN 0.452 nan 8.370 nan 0.000 0.530 179 N N 0.034 118.777 118.700 0.072 0.000 2.314 179 N HA 0.102 4.842 4.740 -0.000 0.000 0.200 179 N C 0.185 175.832 175.510 0.228 0.000 1.135 179 N CA 0.208 53.319 53.050 0.101 0.000 0.835 179 N CB 0.656 39.159 38.487 0.027 0.000 0.989 179 N HN 0.267 nan 8.380 nan 0.000 0.478 180 M N 0.137 119.900 119.600 0.273 0.000 2.550 180 M HA 0.471 4.951 4.480 -0.000 0.000 0.292 180 M C -1.198 175.308 176.300 0.342 0.000 1.221 180 M CA -1.045 54.420 55.300 0.275 0.000 0.873 180 M CB 2.557 35.355 32.600 0.330 0.000 1.727 180 M HN -0.069 nan 8.290 nan 0.000 0.459 181 F N -0.012 120.006 119.950 0.113 0.000 2.643 181 F HA 0.910 5.437 4.527 -0.000 0.000 0.314 181 F C -1.000 174.651 175.800 -0.248 0.000 1.096 181 F CA -1.456 56.505 58.000 -0.064 0.000 0.953 181 F CB 0.898 39.790 39.000 -0.181 0.000 1.345 181 F HN 0.844 nan 8.300 nan 0.000 0.468 182 c N 1.692 120.147 118.600 -0.242 0.000 2.667 182 c HA 1.030 5.600 4.570 -0.000 0.000 0.323 182 c C -0.584 173.378 174.090 -0.214 0.000 1.214 182 c CA -0.075 55.882 56.329 -0.619 0.000 1.721 182 c CB 0.766 42.430 42.510 -1.410 0.000 2.275 182 c HN 1.578 nan 8.230 nan 0.000 0.491 183 A N 1.478 124.251 122.820 -0.078 0.000 2.520 183 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 183 A C -1.605 176.075 177.584 0.161 0.000 1.051 183 A CA -0.444 51.605 52.037 0.019 0.000 0.690 183 A CB 0.690 19.715 19.000 0.042 0.000 1.281 183 A HN 0.902 nan 8.150 nan 0.000 0.402 184 Y N 1.210 121.631 120.300 0.202 0.000 2.304 184 Y HA 0.271 4.821 4.550 -0.001 0.000 0.327 184 Y C 1.493 177.510 175.900 0.194 0.000 1.209 184 Y CA 0.255 58.457 58.100 0.170 0.000 1.299 184 Y CB 1.238 39.755 38.460 0.094 0.000 1.249 184 Y HN 0.745 nan 8.280 nan 0.000 0.519 185 K N 1.657 122.287 120.400 0.383 0.000 2.459 185 K HA 0.015 4.334 4.320 -0.000 0.000 0.193 185 K C 0.138 176.844 176.600 0.176 0.000 1.030 185 K CA 0.129 56.591 56.287 0.292 0.000 1.026 185 K CB 0.029 32.677 32.500 0.247 0.000 0.809 185 K HN 0.626 nan 8.250 nan 0.000 0.504 186 K N 0.966 121.166 120.400 -0.332 0.000 2.476 186 K HA -0.266 4.054 4.320 -0.000 0.000 0.397 186 K C -0.104 176.264 176.600 -0.387 0.000 1.525 186 K CA 1.196 57.168 56.287 -0.524 0.000 1.189 186 K CB -0.102 31.750 32.500 -1.080 0.000 1.243 186 K HN 0.210 nan 8.250 nan 0.000 0.851 187 R N -0.759 119.621 120.500 -0.201 0.000 2.987 187 R HA 0.773 5.112 4.340 -0.000 0.000 0.248 187 R C -0.396 176.020 176.300 0.193 0.000 1.264 187 R CA -0.703 55.429 56.100 0.054 0.000 1.026 187 R CB 2.174 32.489 30.300 0.025 0.000 1.286 187 R HN 0.852 nan 8.270 nan 0.000 0.483 188 G N 0.759 109.672 108.800 0.189 0.000 2.351 188 G HA2 0.284 4.244 3.960 -0.000 0.000 0.472 188 G HA3 0.284 4.244 3.960 -0.000 0.000 0.472 188 G C -2.065 172.932 174.900 0.162 0.000 1.570 188 G CA -0.622 44.585 45.100 0.178 0.000 0.921 188 G HN 0.575 nan 8.290 nan 0.000 0.674 189 D N -0.610 119.865 120.400 0.126 0.000 2.755 189 D HA 0.746 5.386 4.640 -0.000 0.000 0.277 189 D C 0.201 176.569 176.300 0.113 0.000 1.261 189 D CA 0.645 54.721 54.000 0.127 0.000 0.759 189 D CB 1.510 42.363 40.800 0.089 0.000 1.279 189 D HN 1.207 nan 8.370 nan 0.000 0.420 190 A N -0.013 122.880 122.820 0.122 0.000 2.246 190 A HA 0.800 5.120 4.320 -0.000 0.000 0.291 190 A C -0.034 177.588 177.584 0.063 0.000 1.103 190 A CA -0.141 51.955 52.037 0.097 0.000 0.844 190 A CB 0.859 19.922 19.000 0.105 0.000 1.136 190 A HN 0.699 nan 8.150 nan 0.000 0.500 191 c N -1.336 117.300 118.600 0.061 0.000 3.251 191 c HA 0.501 5.071 4.570 -0.000 0.000 0.376 191 c C -0.240 173.891 174.090 0.067 0.000 1.791 191 c CA -0.493 55.871 56.329 0.059 0.000 1.163 191 c CB 0.607 43.149 42.510 0.053 0.000 2.128 191 c HN 1.022 nan 8.230 nan 0.000 0.429 192 E N 0.154 120.394 120.200 0.066 0.000 2.585 192 E HA 0.335 4.684 4.350 -0.000 0.000 0.252 192 E C 0.987 177.625 176.600 0.063 0.000 0.981 192 E CA 1.533 57.974 56.400 0.069 0.000 0.943 192 E CB -0.164 29.571 29.700 0.058 0.000 0.923 192 E HN 1.385 nan 8.360 nan 0.000 0.486 193 G N 4.519 113.357 108.800 0.063 0.000 2.213 193 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 193 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 193 G C 0.571 175.512 174.900 0.069 0.000 0.992 193 G CA 0.216 45.346 45.100 0.050 0.000 0.632 193 G HN 0.661 nan 8.290 nan 0.000 0.511 194 D N 0.952 121.398 120.400 0.076 0.000 2.354 194 D HA 0.399 5.039 4.640 -0.000 0.000 0.209 194 D C 1.761 178.109 176.300 0.079 0.000 1.015 194 D CA 0.814 54.864 54.000 0.083 0.000 0.867 194 D CB 0.166 41.014 40.800 0.079 0.000 0.933 194 D HN 0.816 nan 8.370 nan 0.000 0.520 195 A N 0.047 122.905 122.820 0.063 0.000 2.555 195 A HA 0.380 4.700 4.320 -0.000 0.000 0.233 195 A C 1.629 179.212 177.584 -0.002 0.000 1.060 195 A CA 1.015 53.071 52.037 0.031 0.000 0.759 195 A CB 0.023 19.001 19.000 -0.037 0.000 0.995 195 A HN 0.363 nan 8.150 nan 0.000 0.506 196 G N 1.021 109.831 108.800 0.016 0.000 2.284 196 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.247 196 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.247 196 G C 1.071 176.044 174.900 0.122 0.000 1.012 196 G CA 0.598 45.725 45.100 0.046 0.000 0.618 196 G HN 2.056 nan 8.290 nan 0.000 0.521 197 G N 1.046 109.929 108.800 0.138 0.000 2.634 197 G HA2 0.566 4.525 3.960 -0.000 0.000 0.255 197 G HA3 0.566 4.525 3.960 -0.000 0.000 0.255 197 G C -2.002 173.031 174.900 0.222 0.000 1.205 197 G CA -0.098 45.107 45.100 0.174 0.000 0.884 197 G HN 0.415 nan 8.290 nan 0.000 0.549 198 P HA 0.322 nan 4.420 nan 0.000 0.290 198 P C -1.482 175.991 177.300 0.288 0.000 1.275 198 P CA -0.606 62.652 63.100 0.264 0.000 0.841 198 P CB 1.654 33.495 31.700 0.235 0.000 1.042 199 F N 4.728 124.780 119.950 0.171 0.000 2.361 199 F HA 0.395 4.922 4.527 -0.001 0.000 0.364 199 F C -0.546 175.326 175.800 0.120 0.000 1.117 199 F CA -0.651 57.407 58.000 0.096 0.000 1.071 199 F CB 0.688 39.674 39.000 -0.024 0.000 1.188 199 F HN 0.166 nan 8.300 nan 0.000 0.464 200 V N 4.425 124.321 119.914 -0.030 0.000 2.881 200 V HA 0.722 4.842 4.120 -0.000 0.000 0.316 200 V C -0.674 175.487 176.094 0.113 0.000 1.070 200 V CA -0.942 61.438 62.300 0.135 0.000 0.976 200 V CB 2.096 34.050 31.823 0.218 0.000 1.038 200 V HN 0.812 nan 8.190 nan 0.000 0.446 201 M N 2.260 121.989 119.600 0.215 0.000 2.446 201 M HA 0.522 5.001 4.480 -0.000 0.000 0.294 201 M C -0.972 175.273 176.300 -0.092 0.000 1.158 201 M CA -0.569 54.775 55.300 0.073 0.000 0.899 201 M CB 2.751 35.378 32.600 0.045 0.000 1.687 201 M HN 0.814 nan 8.290 nan 0.000 0.455 202 K N 1.128 121.230 120.400 -0.497 0.000 2.211 202 K HA 0.400 4.719 4.320 -0.000 0.000 0.275 202 K C 0.117 176.473 176.600 -0.408 0.000 1.024 202 K CA -0.157 55.612 56.287 -0.863 0.000 0.887 202 K CB 1.601 33.222 32.500 -1.464 0.000 1.084 202 K HN 0.722 nan 8.250 nan 0.000 0.463 203 S N 3.457 119.018 115.700 -0.231 0.000 2.380 203 S HA -0.094 4.376 4.470 -0.000 0.000 0.168 203 S C 0.571 175.071 174.600 -0.167 0.000 1.296 203 S CA 1.035 59.153 58.200 -0.138 0.000 2.072 203 S CB -0.228 62.982 63.200 0.017 0.000 0.456 203 S HN 1.014 nan 8.310 nan 0.000 0.388 204 N N 1.551 120.239 118.700 -0.019 0.000 2.371 204 N HA -0.321 4.419 4.740 -0.000 0.000 0.235 204 N C 0.130 175.628 175.510 -0.019 0.000 1.326 204 N CA 1.848 54.898 53.050 0.001 0.000 0.785 204 N CB -2.365 36.148 38.487 0.044 0.000 1.235 204 N HN 0.768 nan 8.380 nan 0.000 0.598 205 N N -1.963 116.700 118.700 -0.062 0.000 2.753 205 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 205 N C -1.079 174.349 175.510 -0.136 0.000 1.097 205 N CA 1.419 54.405 53.050 -0.108 0.000 0.786 205 N CB -0.704 37.748 38.487 -0.059 0.000 1.137 205 N HN 0.726 nan 8.380 nan 0.000 0.566 206 R N -0.843 119.589 120.500 -0.114 0.000 2.598 206 R HA 0.387 4.727 4.340 -0.000 0.000 0.279 206 R C -0.522 175.616 176.300 -0.270 0.000 0.984 206 R CA -0.586 55.425 56.100 -0.149 0.000 0.999 206 R CB 0.623 30.811 30.300 -0.186 0.000 1.114 206 R HN 0.114 nan 8.270 nan 0.000 0.493 207 W N 1.787 122.968 121.300 -0.200 0.000 2.322 207 W HA 0.254 4.914 4.660 -0.000 0.000 0.307 207 W C -0.438 175.787 176.519 -0.490 0.000 1.220 207 W CA 0.062 57.259 57.345 -0.246 0.000 1.210 207 W CB 0.449 29.729 29.460 -0.299 0.000 1.223 207 W HN 0.400 nan 8.180 nan 0.000 0.511 208 Y N 1.430 121.709 120.300 -0.035 0.000 2.393 208 Y HA 0.211 4.761 4.550 -0.001 0.000 0.341 208 Y C 0.218 176.103 175.900 -0.025 0.000 0.988 208 Y CA -1.269 56.793 58.100 -0.063 0.000 1.078 208 Y CB 1.789 40.220 38.460 -0.048 0.000 1.203 208 Y HN 0.305 nan 8.280 nan 0.000 0.453 209 Q N 3.522 123.380 119.800 0.097 0.000 2.361 209 Q HA 0.194 4.534 4.340 -0.000 0.000 0.250 209 Q C -0.004 176.134 176.000 0.230 0.000 1.023 209 Q CA -0.405 55.478 55.803 0.133 0.000 0.915 209 Q CB 0.627 29.410 28.738 0.075 0.000 1.238 209 Q HN 0.762 nan 8.270 nan 0.000 0.451 210 M N 1.972 121.744 119.600 0.287 0.000 2.501 210 M HA 0.280 4.759 4.480 -0.000 0.000 0.261 210 M C 0.710 177.207 176.300 0.329 0.000 1.129 210 M CA 0.546 55.979 55.300 0.222 0.000 1.126 210 M CB 0.139 32.794 32.600 0.091 0.000 1.359 210 M HN 0.582 nan 8.290 nan 0.000 0.471 211 G N 0.053 109.126 108.800 0.456 0.000 2.708 211 G HA2 0.713 4.673 3.960 -0.000 0.000 0.289 211 G HA3 0.713 4.673 3.960 -0.000 0.000 0.289 211 G C -1.527 173.593 174.900 0.366 0.000 1.416 211 G CA -0.633 44.722 45.100 0.426 0.000 0.829 211 G HN 0.115 nan 8.290 nan 0.000 0.480 212 I N 0.630 121.372 120.570 0.287 0.000 2.465 212 I HA 0.275 4.444 4.170 -0.000 0.000 0.291 212 I C 0.072 176.324 176.117 0.225 0.000 1.014 212 I CA -1.064 60.389 61.300 0.255 0.000 1.093 212 I CB 2.283 40.394 38.000 0.184 0.000 1.267 212 I HN 0.129 nan 8.210 nan 0.000 0.431 213 V N 5.456 125.511 119.914 0.235 0.000 2.509 213 V HA -0.021 4.099 4.120 -0.000 0.000 0.297 213 V C 0.655 176.732 176.094 -0.029 0.000 1.014 213 V CA 0.727 63.040 62.300 0.021 0.000 1.127 213 V CB 0.563 32.443 31.823 0.096 0.000 0.925 213 V HN 0.932 nan 8.190 nan 0.000 0.480 214 S N 5.636 121.222 115.700 -0.190 0.000 4.337 214 S HA 0.497 4.966 4.470 -0.000 0.000 0.207 214 S C -0.149 174.508 174.600 0.095 0.000 1.031 214 S CA -0.574 57.668 58.200 0.070 0.000 1.792 214 S CB 0.663 63.878 63.200 0.025 0.000 0.767 214 S HN 0.817 nan 8.310 nan 0.000 0.736 215 W N 1.080 122.345 121.300 -0.058 0.000 2.225 215 W HA 0.725 5.385 4.660 -0.000 0.000 0.377 215 W C 0.012 176.514 176.519 -0.029 0.000 1.418 215 W CA -0.258 57.021 57.345 -0.111 0.000 1.562 215 W CB -0.365 28.977 29.460 -0.197 0.000 1.297 215 W HN 0.793 nan 8.180 nan 0.000 0.686 216 G N -0.202 108.749 108.800 0.252 0.000 2.634 216 G HA2 0.482 4.442 3.960 -0.000 0.000 0.309 216 G HA3 0.482 4.442 3.960 -0.000 0.000 0.309 216 G C -1.884 173.205 174.900 0.316 0.000 1.299 216 G CA -0.828 44.356 45.100 0.140 0.000 0.798 216 G HN 0.544 nan 8.290 nan 0.000 0.490 220 c N 0.658 119.282 118.600 0.039 0.000 3.370 220 c HA 0.807 5.377 4.570 -0.000 0.000 0.190 220 c C 0.197 174.304 174.090 0.027 0.000 1.647 220 c CA -0.562 55.789 56.329 0.037 0.000 1.277 220 c CB -1.342 41.193 42.510 0.041 0.000 2.037 220 c HN 0.628 nan 8.230 nan 0.000 0.537 221 R N 0.338 120.828 120.500 -0.017 0.000 3.112 221 R HA 0.181 4.520 4.340 -0.000 0.000 0.271 221 R C -2.036 174.227 176.300 -0.062 0.000 1.008 221 R CA -0.723 55.363 56.100 -0.024 0.000 0.903 221 R CB 0.753 31.046 30.300 -0.011 0.000 1.267 221 R HN 0.248 nan 8.270 nan 0.000 0.514 222 D N 0.848 121.222 120.400 -0.044 0.000 2.458 222 D HA 0.183 4.822 4.640 -0.000 0.000 0.243 222 D C 1.321 177.568 176.300 -0.088 0.000 1.146 222 D CA 1.626 55.593 54.000 -0.055 0.000 0.877 222 D CB 0.850 41.638 40.800 -0.021 0.000 1.176 222 D HN 0.794 nan 8.370 nan 0.000 0.461 223 G N 1.431 110.143 108.800 -0.148 0.000 2.155 223 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 223 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 223 G C 0.255 174.986 174.900 -0.281 0.000 0.983 223 G CA 0.327 45.333 45.100 -0.157 0.000 0.676 223 G HN 0.428 nan 8.290 nan 0.000 0.528 224 K N -0.875 119.264 120.400 -0.435 0.000 2.295 224 K HA 0.785 5.105 4.320 -0.000 0.000 0.239 224 K C -0.792 175.387 176.600 -0.702 0.000 0.991 224 K CA -0.731 55.357 56.287 -0.331 0.000 0.845 224 K CB 1.673 34.122 32.500 -0.084 0.000 1.197 224 K HN 0.195 nan 8.250 nan 0.000 0.441 225 Y N -1.486 118.845 120.300 0.053 0.000 2.553 225 Y HA 0.434 4.984 4.550 -0.001 0.000 0.347 225 Y C 0.730 176.547 175.900 -0.139 0.000 1.019 225 Y CA -1.174 56.884 58.100 -0.070 0.000 1.032 225 Y CB 2.019 40.356 38.460 -0.205 0.000 1.284 225 Y HN 0.697 nan 8.280 nan 0.000 0.466 226 G N 1.089 109.882 108.800 -0.011 0.000 2.444 226 G HA2 0.466 4.426 3.960 -0.000 0.000 0.268 226 G HA3 0.466 4.426 3.960 -0.000 0.000 0.268 226 G C -1.422 173.161 174.900 -0.529 0.000 1.203 226 G CA -0.123 44.868 45.100 -0.181 0.000 0.835 226 G HN 0.325 nan 8.290 nan 0.000 0.543 227 F N -0.094 119.331 119.950 -0.874 0.000 2.458 227 F HA 0.617 5.144 4.527 -0.000 0.000 0.330 227 F C -0.417 174.683 175.800 -1.167 0.000 1.082 227 F CA -0.403 57.023 58.000 -0.957 0.000 0.995 227 F CB 2.138 40.285 39.000 -1.421 0.000 1.170 227 F HN 0.323 nan 8.300 nan 0.000 0.478 228 Y N -0.494 119.409 120.300 -0.662 0.000 2.512 228 Y HA 0.407 4.957 4.550 -0.000 0.000 0.348 228 Y C -0.016 175.572 175.900 -0.520 0.000 0.990 228 Y CA -1.393 56.279 58.100 -0.713 0.000 1.033 228 Y CB 1.712 39.344 38.460 -1.380 0.000 1.259 228 Y HN 0.383 nan 8.280 nan 0.000 0.461 229 T N 2.413 116.928 114.554 -0.063 0.000 2.870 229 T HA -0.011 4.339 4.350 -0.000 0.000 0.300 229 T C -0.238 174.583 174.700 0.201 0.000 0.989 229 T CA -0.162 61.993 62.100 0.092 0.000 1.139 229 T CB -0.126 68.819 68.868 0.130 0.000 0.920 229 T HN 0.460 nan 8.240 nan 0.000 0.537 230 H N 4.506 123.701 119.070 0.207 0.000 3.157 230 H HA 0.145 4.700 4.556 -0.001 0.000 0.260 230 H C 1.051 176.535 175.328 0.260 0.000 1.232 230 H CA -0.492 55.764 56.048 0.346 0.000 1.488 230 H CB -0.097 29.841 29.762 0.293 0.000 1.548 230 H HN 0.392 nan 8.280 nan 0.000 0.487 231 V N 5.947 126.113 119.914 0.420 0.000 2.287 231 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 231 V C 2.217 178.534 176.094 0.372 0.000 1.053 231 V CA 1.948 64.459 62.300 0.351 0.000 1.027 231 V CB -0.891 31.113 31.823 0.302 0.000 0.646 231 V HN 0.591 nan 8.190 nan 0.000 0.447 232 F N 1.291 121.448 119.950 0.345 0.000 2.134 232 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 232 F C 2.501 178.420 175.800 0.199 0.000 1.097 232 F CA 1.679 59.834 58.000 0.259 0.000 1.264 232 F CB -0.347 38.798 39.000 0.243 0.000 1.001 232 F HN -0.023 nan 8.300 nan 0.000 0.479 233 R N -0.095 120.433 120.500 0.046 0.000 2.237 233 R HA -0.015 4.324 4.340 -0.000 0.000 0.219 233 R C 1.352 177.578 176.300 -0.123 0.000 1.080 233 R CA 0.935 56.896 56.100 -0.232 0.000 0.995 233 R CB -0.231 29.860 30.300 -0.348 0.000 0.875 233 R HN 0.364 nan 8.270 nan 0.000 0.462 234 L N -0.343 120.890 121.223 0.017 0.000 2.857 234 L HA 0.160 4.499 4.340 -0.000 0.000 0.249 234 L C 1.785 178.761 176.870 0.176 0.000 1.172 234 L CA -0.091 54.829 54.840 0.133 0.000 0.980 234 L CB 0.133 42.307 42.059 0.192 0.000 1.299 234 L HN 0.009 nan 8.230 nan 0.000 0.535 235 K N 0.845 121.244 120.400 -0.002 0.000 2.097 235 K HA -0.169 4.150 4.320 -0.000 0.000 0.206 235 K C 2.229 178.822 176.600 -0.012 0.000 1.049 235 K CA 1.199 57.480 56.287 -0.009 0.000 0.933 235 K CB 0.228 32.661 32.500 -0.112 0.000 0.717 235 K HN 0.013 nan 8.250 nan 0.000 0.442 236 K N -0.407 119.974 120.400 -0.031 0.000 2.097 236 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 236 K C 1.378 177.999 176.600 0.035 0.000 1.049 236 K CA 1.584 57.864 56.287 -0.013 0.000 0.933 236 K CB -0.702 31.791 32.500 -0.011 0.000 0.717 236 K HN 0.581 nan 8.250 nan 0.000 0.442 237 W N 1.030 122.304 121.300 -0.043 0.000 2.381 237 W HA -0.021 4.639 4.660 -0.001 0.000 0.301 237 W C 1.630 178.102 176.519 -0.078 0.000 1.205 237 W CA 1.134 58.452 57.345 -0.045 0.000 1.285 237 W CB -0.309 29.168 29.460 0.029 0.000 1.133 237 W HN 0.104 nan 8.180 nan 0.000 0.521 238 I N 0.612 121.144 120.570 -0.064 0.000 2.163 238 I HA -0.405 3.765 4.170 -0.000 0.000 0.243 238 I C 2.705 178.553 176.117 -0.448 0.000 1.085 238 I CA 2.139 63.234 61.300 -0.341 0.000 1.347 238 I CB -0.868 37.102 38.000 -0.049 0.000 1.044 238 I HN 0.167 nan 8.210 nan 0.000 0.408 239 Q N 1.034 120.673 119.800 -0.268 0.000 2.061 239 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 239 Q C 2.453 178.266 176.000 -0.312 0.000 0.984 239 Q CA 2.548 58.201 55.803 -0.249 0.000 0.846 239 Q CB -0.037 28.616 28.738 -0.141 0.000 0.902 239 Q HN 0.252 nan 8.270 nan 0.000 0.421 240 K N -0.632 119.573 120.400 -0.326 0.000 2.032 240 K HA -0.098 4.221 4.320 -0.000 0.000 0.209 240 K C 2.007 178.331 176.600 -0.459 0.000 1.048 240 K CA 1.413 57.499 56.287 -0.336 0.000 0.927 240 K CB -0.915 31.421 32.500 -0.273 0.000 0.712 240 K HN 0.332 nan 8.250 nan 0.000 0.441 241 V N 1.051 120.569 119.914 -0.660 0.000 2.295 241 V HA -0.154 3.965 4.120 -0.000 0.000 0.246 241 V C 2.421 178.181 176.094 -0.557 0.000 1.049 241 V CA 2.261 64.173 62.300 -0.647 0.000 1.024 241 V CB -0.451 30.778 31.823 -0.990 0.000 0.648 241 V HN 0.436 nan 8.190 nan 0.000 0.447 242 I N 0.393 120.559 120.570 -0.673 0.000 2.226 242 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 242 I C 2.340 178.303 176.117 -0.257 0.000 1.100 242 I CA 2.098 63.038 61.300 -0.600 0.000 1.374 242 I CB -0.413 37.166 38.000 -0.702 0.000 1.057 242 I HN 0.400 nan 8.210 nan 0.000 0.413 243 D N 0.487 120.715 120.400 -0.288 0.000 2.144 243 D HA -0.207 4.432 4.640 -0.000 0.000 0.199 243 D C 2.210 178.349 176.300 -0.269 0.000 0.984 243 D CA 1.424 55.296 54.000 -0.214 0.000 0.834 243 D CB 0.115 40.792 40.800 -0.204 0.000 0.955 243 D HN 0.344 nan 8.370 nan 0.000 0.465 244 Q N -1.577 117.943 119.800 -0.467 0.000 2.187 244 Q HA 0.000 4.340 4.340 -0.000 0.000 0.199 244 Q C 0.881 176.365 176.000 -0.861 0.000 0.957 244 Q CA 0.770 56.107 55.803 -0.778 0.000 0.857 244 Q CB 0.175 28.156 28.738 -1.261 0.000 0.929 244 Q HN 0.400 nan 8.270 nan 0.000 0.453 245 F N -1.911 117.979 119.950 -0.101 0.000 2.746 245 F HA 0.333 4.860 4.527 -0.000 0.000 0.320 245 F C 1.777 177.710 175.800 0.223 0.000 1.097 245 F CA -0.082 57.931 58.000 0.021 0.000 1.195 245 F CB 0.022 38.917 39.000 -0.175 0.000 1.056 245 F HN -0.020 nan 8.300 nan 0.000 0.562 246 G N 0.047 109.101 108.800 0.422 0.000 2.408 246 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 246 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 246 G C 0.835 175.882 174.900 0.246 0.000 1.150 246 G CA 0.254 45.675 45.100 0.535 0.000 0.776 246 G HN 0.356 nan 8.290 nan 0.000 0.542 247 E N 0.000 120.289 120.200 0.148 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.452 56.400 0.086 0.000 0.976 247 E CB 0.000 29.730 29.700 0.051 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440