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 1xo1_1_B DATA FIRST_RESID 19 DATA SEQUENCE RRNLMIVDGT NLGFRFXXXX XXXPFASSYV STIQSLAKSY SARTTIVLGD DATA SEQUENCE KGKSVFRLEH LPEYAXXXXX XXXXXXXXXX XXXXXFFEYL KDAFELCKTT DATA SEQUENCE FPTFTIRGVE ADDMAAYIVK LIGHLYDHVW LISTDGDWDT LLTDKVSRFS DATA SEQUENCE FTTRREYHLR DMYEHHNVDD VEQFISLKAI MGDLGDNIRG VEGIGAKRGY DATA SEQUENCE NIIREFGNVL DIIDQLPLPG KQKYIQNLNA SEELLFRNLI LVDLPTYCVD DATA SEQUENCE AIAAVGQDVL DKFTKDILEI AE 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.381 176.300 0.135 0.000 0.893 19 R CA 0.000 56.167 56.100 0.112 0.000 0.921 19 R CB 0.000 30.350 30.300 0.083 0.000 0.687 20 R N 0.243 120.841 120.500 0.163 0.000 2.342 20 R HA 0.348 4.645 4.340 -0.071 0.000 0.204 20 R C -0.028 176.452 176.300 0.299 0.000 0.882 20 R CA 0.020 56.232 56.100 0.188 0.000 1.041 20 R CB 0.175 30.569 30.300 0.157 0.000 1.188 20 R HN 0.150 nan 8.270 nan 0.000 0.598 21 N N 1.107 119.993 118.700 0.312 0.000 2.478 21 N HA 0.253 4.950 4.740 -0.071 0.000 0.275 21 N C -0.673 174.966 175.510 0.216 0.000 1.221 21 N CA -0.591 52.665 53.050 0.343 0.000 0.979 21 N CB 1.074 39.791 38.487 0.383 0.000 1.202 21 N HN -0.080 nan 8.380 nan 0.000 0.564 22 L N 0.228 121.426 121.223 -0.042 0.000 2.346 22 L HA 0.610 4.908 4.340 -0.071 0.000 0.276 22 L C -0.857 175.960 176.870 -0.088 0.000 1.006 22 L CA -0.350 54.235 54.840 -0.425 0.000 0.817 22 L CB 1.275 42.740 42.059 -0.991 0.000 1.272 22 L HN 0.538 nan 8.230 nan 0.000 0.421 23 M N 5.994 125.565 119.600 -0.049 0.000 2.253 23 M HA 0.580 5.018 4.480 -0.071 0.000 0.314 23 M C -1.763 174.555 176.300 0.029 0.000 1.019 23 M CA -0.345 54.980 55.300 0.041 0.000 0.932 23 M CB 1.282 33.914 32.600 0.053 0.000 1.606 23 M HN 0.602 nan 8.290 nan 0.000 0.430 24 I N 5.424 126.050 120.570 0.094 0.000 2.389 24 I HA 0.426 4.554 4.170 -0.071 0.000 0.288 24 I C -0.885 175.373 176.117 0.236 0.000 0.999 24 I CA -1.009 60.391 61.300 0.166 0.000 1.129 24 I CB 1.853 39.967 38.000 0.189 0.000 1.288 24 I HN 0.367 nan 8.210 nan 0.000 0.444 25 V N 4.578 124.618 119.914 0.210 0.000 2.398 25 V HA 0.179 4.257 4.120 -0.071 0.000 0.286 25 V C -0.078 176.159 176.094 0.239 0.000 1.026 25 V CA -0.523 61.878 62.300 0.169 0.000 0.868 25 V CB 1.777 33.641 31.823 0.068 0.000 0.982 25 V HN 0.624 nan 8.190 nan 0.000 0.443 26 D N 3.915 124.356 120.400 0.070 0.000 2.517 26 D HA 0.240 4.837 4.640 -0.071 0.000 0.220 26 D C 1.329 177.727 176.300 0.164 0.000 1.158 26 D CA 0.494 54.499 54.000 0.009 0.000 0.992 26 D CB 1.056 41.495 40.800 -0.601 0.000 1.058 26 D HN 0.608 nan 8.370 nan 0.000 0.516 27 G N 2.301 111.312 108.800 0.351 0.000 2.553 27 G HA2 -0.345 3.572 3.960 -0.071 0.000 0.218 27 G HA3 -0.345 3.572 3.960 -0.071 0.000 0.218 27 G C 1.459 176.678 174.900 0.532 0.000 1.195 27 G CA 1.352 46.752 45.100 0.499 0.000 0.779 27 G HN 0.491 nan 8.290 nan 0.000 0.577 28 T N 0.871 115.764 114.554 0.565 0.000 2.746 28 T HA -0.175 4.133 4.350 -0.071 0.000 0.267 28 T C 2.192 177.053 174.700 0.267 0.000 1.039 28 T CA 1.230 63.564 62.100 0.390 0.000 1.142 28 T CB -0.352 68.731 68.868 0.358 0.000 0.866 28 T HN 0.427 nan 8.240 nan 0.000 0.444 29 N N 1.064 119.954 118.700 0.317 0.000 2.120 29 N HA -0.116 4.581 4.740 -0.071 0.000 0.188 29 N C 1.997 177.660 175.510 0.255 0.000 1.024 29 N CA 1.126 54.363 53.050 0.311 0.000 0.852 29 N CB -0.254 38.278 38.487 0.074 0.000 1.003 29 N HN 0.259 nan 8.380 nan 0.000 0.424 30 L N 1.245 122.592 121.223 0.206 0.000 2.201 30 L HA 0.077 4.374 4.340 -0.071 0.000 0.212 30 L C 2.253 179.307 176.870 0.305 0.000 1.105 30 L CA 1.670 56.617 54.840 0.177 0.000 0.775 30 L CB -0.983 41.111 42.059 0.058 0.000 0.913 30 L HN 0.184 nan 8.230 nan 0.000 0.440 31 G N -1.176 107.839 108.800 0.358 0.000 2.432 31 G HA2 -0.278 3.639 3.960 -0.071 0.000 0.219 31 G HA3 -0.278 3.639 3.960 -0.071 0.000 0.219 31 G C 1.260 176.269 174.900 0.181 0.000 1.135 31 G CA 0.631 45.914 45.100 0.306 0.000 0.767 31 G HN 0.408 nan 8.290 nan 0.000 0.550 32 F N 0.963 121.045 119.950 0.221 0.000 2.546 32 F HA 0.135 4.625 4.527 -0.061 0.000 0.298 32 F C 2.564 178.283 175.800 -0.135 0.000 1.120 32 F CA 0.417 58.397 58.000 -0.033 0.000 1.456 32 F CB 0.147 39.136 39.000 -0.019 0.000 1.088 32 F HN -0.015 nan 8.300 nan 0.000 0.572 33 R N -0.817 119.695 120.500 0.019 0.000 2.200 33 R HA 0.034 4.332 4.340 -0.071 0.000 0.208 33 R C 0.522 176.574 176.300 -0.414 0.000 1.033 33 R CA 0.342 56.307 56.100 -0.224 0.000 1.000 33 R CB -0.640 29.429 30.300 -0.384 0.000 0.906 33 R HN 0.194 nan 8.270 nan 0.000 0.462 43 F N -2.370 117.277 119.950 -0.504 0.000 2.781 43 F HA 0.660 5.157 4.527 -0.050 0.000 0.322 43 F C 1.625 177.152 175.800 -0.454 0.000 1.108 43 F CA 0.145 57.908 58.000 -0.395 0.000 1.179 43 F CB -0.673 38.083 39.000 -0.406 0.000 1.072 43 F HN 0.331 nan 8.300 nan 0.000 0.545 44 A N 1.389 123.874 122.820 -0.558 0.000 1.903 44 A HA -0.250 4.028 4.320 -0.071 0.000 0.219 44 A C 2.516 180.005 177.584 -0.158 0.000 1.191 44 A CA 2.927 54.730 52.037 -0.390 0.000 0.638 44 A CB -1.320 17.446 19.000 -0.391 0.000 0.823 44 A HN 0.565 nan 8.150 nan 0.000 0.451 45 S N -0.628 114.994 115.700 -0.129 0.000 2.368 45 S HA -0.121 4.307 4.470 -0.071 0.000 0.224 45 S C 2.015 176.622 174.600 0.012 0.000 1.029 45 S CA 1.669 59.842 58.200 -0.045 0.000 0.988 45 S CB -0.743 62.428 63.200 -0.047 0.000 0.838 45 S HN 0.470 nan 8.310 nan 0.000 0.462 46 S N 0.576 116.284 115.700 0.013 0.000 2.402 46 S HA -0.021 4.407 4.470 -0.071 0.000 0.229 46 S C 1.479 176.154 174.600 0.124 0.000 1.021 46 S CA 1.150 59.414 58.200 0.106 0.000 0.974 46 S CB -0.655 62.679 63.200 0.223 0.000 0.800 46 S HN 0.682 nan 8.310 nan 0.000 0.484 47 Y N 2.376 122.527 120.300 -0.248 0.000 2.133 47 Y HA -0.157 4.346 4.550 -0.078 0.000 0.287 47 Y C 2.264 178.152 175.900 -0.020 0.000 1.134 47 Y CA 1.334 59.278 58.100 -0.259 0.000 1.133 47 Y CB -0.492 37.722 38.460 -0.410 0.000 0.987 47 Y HN 0.025 nan 8.280 nan 0.000 0.502 48 V N -0.803 119.249 119.914 0.230 0.000 2.427 48 V HA -0.255 3.823 4.120 -0.071 0.000 0.248 48 V C 2.329 178.537 176.094 0.190 0.000 1.051 48 V CA 2.003 64.442 62.300 0.232 0.000 1.048 48 V CB -0.778 31.169 31.823 0.206 0.000 0.666 48 V HN 0.373 nan 8.190 nan 0.000 0.456 49 S N -0.327 115.451 115.700 0.130 0.000 2.383 49 S HA -0.172 4.255 4.470 -0.071 0.000 0.227 49 S C 2.104 176.769 174.600 0.108 0.000 1.026 49 S CA 1.763 60.031 58.200 0.113 0.000 0.981 49 S CB -0.329 62.920 63.200 0.083 0.000 0.818 49 S HN 0.667 nan 8.310 nan 0.000 0.472 50 T N 2.586 117.201 114.554 0.100 0.000 2.746 50 T HA 0.035 4.342 4.350 -0.071 0.000 0.267 50 T C 1.697 176.448 174.700 0.086 0.000 1.039 50 T CA 1.017 63.171 62.100 0.089 0.000 1.142 50 T CB -0.340 68.565 68.868 0.061 0.000 0.866 50 T HN 0.330 nan 8.240 nan 0.000 0.444 51 I N 0.845 121.434 120.570 0.032 0.000 2.252 51 I HA -0.171 3.957 4.170 -0.071 0.000 0.245 51 I C 2.749 178.888 176.117 0.038 0.000 1.102 51 I CA 1.239 62.516 61.300 -0.038 0.000 1.385 51 I CB -0.402 37.481 38.000 -0.195 0.000 1.064 51 I HN 0.278 nan 8.210 nan 0.000 0.414 52 Q N -0.126 119.806 119.800 0.221 0.000 2.124 52 Q HA -0.198 4.099 4.340 -0.071 0.000 0.202 52 Q C 2.397 178.480 176.000 0.139 0.000 0.977 52 Q CA 1.810 57.793 55.803 0.300 0.000 0.850 52 Q CB -0.184 28.709 28.738 0.259 0.000 0.901 52 Q HN 0.386 nan 8.270 nan 0.000 0.429 53 S N 0.275 116.028 115.700 0.089 0.000 2.383 53 S HA -0.053 4.375 4.470 -0.071 0.000 0.227 53 S C 1.834 176.423 174.600 -0.019 0.000 1.026 53 S CA 0.650 58.869 58.200 0.031 0.000 0.981 53 S CB -0.023 63.197 63.200 0.034 0.000 0.818 53 S HN 0.282 nan 8.310 nan 0.000 0.472 54 L N 0.956 122.189 121.223 0.016 0.000 2.109 54 L HA 0.062 4.359 4.340 -0.071 0.000 0.207 54 L C 2.926 179.813 176.870 0.028 0.000 1.086 54 L CA 1.029 55.869 54.840 0.001 0.000 0.760 54 L CB -0.614 41.508 42.059 0.105 0.000 0.910 54 L HN 0.387 nan 8.230 nan 0.000 0.437 55 A N -0.025 122.819 122.820 0.040 0.000 1.933 55 A HA -0.234 4.044 4.320 -0.071 0.000 0.218 55 A C 2.429 180.045 177.584 0.053 0.000 1.175 55 A CA 1.789 53.867 52.037 0.069 0.000 0.628 55 A CB -0.386 18.684 19.000 0.117 0.000 0.814 55 A HN 0.298 nan 8.150 nan 0.000 0.444 56 K N -0.478 119.930 120.400 0.014 0.000 2.007 56 K HA -0.091 4.187 4.320 -0.071 0.000 0.206 56 K C 2.300 178.834 176.600 -0.109 0.000 1.047 56 K CA 1.560 57.834 56.287 -0.021 0.000 0.937 56 K CB -0.345 32.142 32.500 -0.021 0.000 0.718 56 K HN 0.377 nan 8.250 nan 0.000 0.438 57 S N -0.391 115.175 115.700 -0.223 0.000 2.419 57 S HA -0.118 4.309 4.470 -0.071 0.000 0.233 57 S C 1.161 175.395 174.600 -0.609 0.000 1.016 57 S CA 0.893 58.828 58.200 -0.441 0.000 0.974 57 S CB -0.165 62.664 63.200 -0.619 0.000 0.786 57 S HN 0.407 nan 8.310 nan 0.000 0.492 58 Y N 1.167 121.294 120.300 -0.288 0.000 2.524 58 Y HA 0.429 4.935 4.550 -0.074 0.000 0.266 58 Y C 1.273 177.107 175.900 -0.110 0.000 1.180 58 Y CA -0.274 57.610 58.100 -0.361 0.000 1.244 58 Y CB -0.306 37.849 38.460 -0.509 0.000 1.125 58 Y HN 0.184 nan 8.280 nan 0.000 0.524 59 S N 0.757 116.482 115.700 0.040 0.000 3.559 59 S HA -0.237 4.191 4.470 -0.071 0.000 0.369 59 S C 0.223 174.915 174.600 0.153 0.000 0.987 59 S CA 0.169 58.421 58.200 0.087 0.000 1.187 59 S CB -1.296 61.956 63.200 0.087 0.000 0.914 59 S HN 0.528 nan 8.310 nan 0.000 0.480 60 A N 1.835 124.746 122.820 0.151 0.000 2.310 60 A HA 0.542 4.819 4.320 -0.071 0.000 0.300 60 A C 1.084 178.771 177.584 0.172 0.000 1.269 60 A CA -0.020 52.116 52.037 0.165 0.000 0.909 60 A CB 0.258 19.337 19.000 0.132 0.000 1.144 60 A HN 0.838 nan 8.150 nan 0.000 0.540 61 R N 1.392 122.019 120.500 0.210 0.000 2.299 61 R HA 0.083 4.380 4.340 -0.071 0.000 0.197 61 R C -0.538 175.901 176.300 0.233 0.000 0.971 61 R CA 0.957 57.184 56.100 0.213 0.000 1.030 61 R CB -0.032 30.402 30.300 0.223 0.000 0.932 61 R HN 0.428 nan 8.270 nan 0.000 0.477 62 T N 0.518 115.199 114.554 0.213 0.000 2.971 62 T HA 0.306 4.613 4.350 -0.071 0.000 0.304 62 T C -1.226 173.527 174.700 0.087 0.000 1.038 62 T CA -0.547 61.656 62.100 0.172 0.000 1.007 62 T CB 2.342 71.316 68.868 0.176 0.000 1.055 62 T HN -0.034 nan 8.240 nan 0.000 0.451 63 T N 3.432 118.072 114.554 0.145 0.000 2.879 63 T HA 0.646 4.954 4.350 -0.071 0.000 0.290 63 T C -0.622 174.146 174.700 0.114 0.000 0.993 63 T CA -0.495 61.630 62.100 0.042 0.000 0.975 63 T CB 0.643 69.408 68.868 -0.172 0.000 0.981 63 T HN 0.457 nan 8.240 nan 0.000 0.439 64 I N 3.027 123.657 120.570 0.101 0.000 2.447 64 I HA 0.437 4.565 4.170 -0.071 0.000 0.287 64 I C -0.491 175.766 176.117 0.233 0.000 1.023 64 I CA -1.105 60.333 61.300 0.229 0.000 1.083 64 I CB 1.995 40.155 38.000 0.267 0.000 1.245 64 I HN 0.257 nan 8.210 nan 0.000 0.434 65 V N 7.138 127.222 119.914 0.284 0.000 2.439 65 V HA 0.436 4.514 4.120 -0.071 0.000 0.282 65 V C 0.169 176.533 176.094 0.449 0.000 1.039 65 V CA -0.422 62.066 62.300 0.314 0.000 0.913 65 V CB 1.523 33.526 31.823 0.301 0.000 0.983 65 V HN 0.480 nan 8.190 nan 0.000 0.460 66 L N 3.836 125.338 121.223 0.464 0.000 2.330 66 L HA 0.932 5.229 4.340 -0.071 0.000 0.271 66 L C 0.546 177.705 176.870 0.483 0.000 1.013 66 L CA -0.363 54.756 54.840 0.464 0.000 0.816 66 L CB 2.040 44.366 42.059 0.444 0.000 1.287 66 L HN 0.769 nan 8.230 nan 0.000 0.435 67 G N -0.288 108.678 108.800 0.275 0.000 2.642 67 G HA2 0.449 4.367 3.960 -0.071 0.000 0.293 67 G HA3 0.449 4.367 3.960 -0.071 0.000 0.293 67 G C -1.747 173.178 174.900 0.042 0.000 1.341 67 G CA -0.408 44.725 45.100 0.056 0.000 0.916 67 G HN 0.475 nan 8.290 nan 0.000 0.474 68 D N 0.485 120.915 120.400 0.051 0.000 2.373 68 D HA 0.313 4.911 4.640 -0.071 0.000 0.227 68 D C -0.490 175.818 176.300 0.013 0.000 1.091 68 D CA -0.130 53.923 54.000 0.087 0.000 0.840 68 D CB 2.272 43.183 40.800 0.185 0.000 1.060 68 D HN 0.248 nan 8.370 nan 0.000 0.502 69 K N 1.645 122.042 120.400 -0.005 0.000 2.425 69 K HA 0.511 4.789 4.320 -0.071 0.000 0.259 69 K C 0.176 176.778 176.600 0.004 0.000 0.978 69 K CA -0.203 56.067 56.287 -0.028 0.000 0.883 69 K CB 1.003 33.468 32.500 -0.057 0.000 1.110 69 K HN 0.579 nan 8.250 nan 0.000 0.436 70 G N 2.789 111.593 108.800 0.008 0.000 2.632 70 G HA2 -0.168 3.750 3.960 -0.071 0.000 0.224 70 G HA3 -0.168 3.750 3.960 -0.071 0.000 0.224 70 G C -1.313 173.620 174.900 0.054 0.000 1.341 70 G CA -0.736 44.376 45.100 0.020 0.000 0.880 70 G HN 0.503 nan 8.290 nan 0.000 0.566 71 K N -0.025 120.413 120.400 0.063 0.000 2.203 71 K HA 0.582 4.860 4.320 -0.071 0.000 0.251 71 K C 0.276 176.951 176.600 0.124 0.000 0.944 71 K CA -0.371 55.980 56.287 0.107 0.000 0.829 71 K CB 1.765 34.322 32.500 0.096 0.000 1.125 71 K HN 0.755 nan 8.250 nan 0.000 0.430 72 S N 2.073 117.887 115.700 0.189 0.000 2.611 72 S HA -0.003 4.425 4.470 -0.071 0.000 0.317 72 S C 1.469 176.132 174.600 0.104 0.000 1.208 72 S CA -0.421 57.868 58.200 0.150 0.000 1.217 72 S CB -0.372 62.922 63.200 0.157 0.000 1.085 72 S HN 0.371 nan 8.310 nan 0.000 0.529 73 V N 6.722 126.691 119.914 0.092 0.000 2.287 73 V HA -0.148 3.929 4.120 -0.071 0.000 0.248 73 V C 1.814 177.965 176.094 0.094 0.000 1.053 73 V CA 2.231 64.577 62.300 0.077 0.000 1.027 73 V CB -0.999 30.864 31.823 0.067 0.000 0.646 73 V HN 0.957 nan 8.190 nan 0.000 0.447 74 F N 1.177 121.111 119.950 -0.026 0.000 2.126 74 F HA -0.185 4.300 4.527 -0.071 0.000 0.299 74 F C 2.521 178.318 175.800 -0.004 0.000 1.096 74 F CA 1.820 59.815 58.000 -0.009 0.000 1.255 74 F CB -0.203 38.769 39.000 -0.047 0.000 0.997 74 F HN -0.001 nan 8.300 nan 0.000 0.479 75 R N -0.297 120.108 120.500 -0.159 0.000 2.127 75 R HA 0.038 4.336 4.340 -0.071 0.000 0.217 75 R C 2.247 178.397 176.300 -0.250 0.000 1.074 75 R CA 0.999 56.843 56.100 -0.425 0.000 0.991 75 R CB -0.362 29.374 30.300 -0.940 0.000 0.895 75 R HN 0.349 nan 8.270 nan 0.000 0.450 76 L N 1.354 122.524 121.223 -0.088 0.000 2.141 76 L HA -0.160 4.137 4.340 -0.071 0.000 0.209 76 L C 2.416 179.255 176.870 -0.052 0.000 1.094 76 L CA 1.344 56.188 54.840 0.007 0.000 0.763 76 L CB -0.348 41.745 42.059 0.056 0.000 0.908 76 L HN 0.322 nan 8.230 nan 0.000 0.437 77 E N -1.134 119.001 120.200 -0.108 0.000 2.274 77 E HA -0.214 4.094 4.350 -0.071 0.000 0.194 77 E C 1.524 177.933 176.600 -0.319 0.000 0.996 77 E CA 1.121 57.404 56.400 -0.194 0.000 0.840 77 E CB -0.173 29.396 29.700 -0.219 0.000 0.772 77 E HN 0.562 nan 8.360 nan 0.000 0.491 78 H N -0.231 118.668 119.070 -0.285 0.000 2.547 78 H HA 0.330 4.843 4.556 -0.071 0.000 0.272 78 H C -0.364 174.858 175.328 -0.177 0.000 0.971 78 H CA 0.382 56.263 56.048 -0.278 0.000 1.245 78 H CB 0.871 30.377 29.762 -0.426 0.000 1.440 78 H HN 0.053 nan 8.280 nan 0.000 0.540 79 L N 1.538 122.740 121.223 -0.035 0.000 2.628 79 L HA 0.261 4.558 4.340 -0.071 0.000 0.258 79 L C -2.285 174.606 176.870 0.036 0.000 1.027 79 L CA -1.676 53.168 54.840 0.006 0.000 0.910 79 L CB 1.625 43.705 42.059 0.035 0.000 1.157 79 L HN -0.192 nan 8.230 nan 0.000 0.452 80 P HA -0.186 nan 4.420 nan 0.000 0.221 80 P C 0.339 177.670 177.300 0.052 0.000 1.145 80 P CA 1.251 64.365 63.100 0.023 0.000 0.795 80 P CB 0.231 31.930 31.700 -0.002 0.000 0.775 81 E N -1.453 118.783 120.200 0.060 0.000 2.451 81 E HA -0.039 4.268 4.350 -0.071 0.000 0.194 81 E C 0.092 176.740 176.600 0.081 0.000 1.027 81 E CA -1.036 55.395 56.400 0.052 0.000 0.914 81 E CB -0.745 28.971 29.700 0.028 0.000 1.054 81 E HN 0.152 nan 8.360 nan 0.000 0.461 82 Y N 2.864 123.161 120.300 -0.005 0.000 2.904 82 Y HA 0.086 4.593 4.550 -0.072 0.000 0.336 82 Y C 0.744 176.650 175.900 0.010 0.000 1.263 82 Y CA 0.695 58.796 58.100 0.001 0.000 1.547 82 Y CB 0.074 38.536 38.460 0.004 0.000 1.272 82 Y HN 0.408 nan 8.280 nan 0.000 0.596 105 F N 2.388 122.162 119.950 -0.293 0.000 2.365 105 F HA 0.060 4.544 4.527 -0.072 0.000 0.300 105 F C 2.265 177.904 175.800 -0.268 0.000 1.090 105 F CA 1.655 59.432 58.000 -0.371 0.000 1.408 105 F CB -0.229 38.726 39.000 -0.075 0.000 1.060 105 F HN 0.046 nan 8.300 nan 0.000 0.534 106 E N -1.202 118.948 120.200 -0.082 0.000 2.170 106 E HA -0.113 4.195 4.350 -0.071 0.000 0.191 106 E C 2.081 178.607 176.600 -0.124 0.000 0.981 106 E CA 0.734 57.072 56.400 -0.103 0.000 0.830 106 E CB -0.420 29.197 29.700 -0.139 0.000 0.775 106 E HN 0.352 nan 8.360 nan 0.000 0.470 107 Y N 0.643 120.750 120.300 -0.322 0.000 2.242 107 Y HA -0.121 4.393 4.550 -0.061 0.000 0.291 107 Y C 2.273 177.714 175.900 -0.765 0.000 1.137 107 Y CA 0.284 58.021 58.100 -0.604 0.000 1.181 107 Y CB -0.673 37.320 38.460 -0.778 0.000 0.989 107 Y HN 0.040 nan 8.280 nan 0.000 0.527 108 L N 0.703 121.678 121.223 -0.412 0.000 2.093 108 L HA -0.139 4.159 4.340 -0.071 0.000 0.208 108 L C 2.348 179.139 176.870 -0.131 0.000 1.085 108 L CA 1.796 56.439 54.840 -0.329 0.000 0.755 108 L CB -0.753 41.047 42.059 -0.432 0.000 0.904 108 L HN 0.066 nan 8.230 nan 0.000 0.435 109 K N -0.664 119.696 120.400 -0.065 0.000 2.026 109 K HA -0.199 4.079 4.320 -0.071 0.000 0.208 109 K C 1.656 178.238 176.600 -0.029 0.000 1.048 109 K CA 1.814 58.116 56.287 0.024 0.000 0.929 109 K CB -0.161 32.331 32.500 -0.013 0.000 0.713 109 K HN 0.357 nan 8.250 nan 0.000 0.439 110 D N 0.556 120.879 120.400 -0.128 0.000 2.117 110 D HA -0.151 4.447 4.640 -0.071 0.000 0.197 110 D C 1.809 177.974 176.300 -0.225 0.000 0.987 110 D CA 1.378 55.284 54.000 -0.157 0.000 0.829 110 D CB -0.284 40.405 40.800 -0.186 0.000 0.961 110 D HN 0.368 nan 8.370 nan 0.000 0.460 111 A N 0.234 122.815 122.820 -0.399 0.000 1.902 111 A HA -0.168 4.109 4.320 -0.071 0.000 0.217 111 A C 2.034 179.341 177.584 -0.462 0.000 1.181 111 A CA 1.018 52.712 52.037 -0.571 0.000 0.623 111 A CB -0.923 17.448 19.000 -1.048 0.000 0.818 111 A HN 0.136 nan 8.150 nan 0.000 0.443 112 F N 0.164 119.945 119.950 -0.282 0.000 2.259 112 F HA -0.061 4.426 4.527 -0.066 0.000 0.298 112 F C 2.485 178.251 175.800 -0.057 0.000 1.088 112 F CA 1.405 59.335 58.000 -0.117 0.000 1.358 112 F CB -0.052 38.897 39.000 -0.085 0.000 1.040 112 F HN 0.181 nan 8.300 nan 0.000 0.505 113 E N -0.063 120.186 120.200 0.083 0.000 2.072 113 E HA -0.178 4.130 4.350 -0.071 0.000 0.191 113 E C 2.295 178.902 176.600 0.012 0.000 0.985 113 E CA 0.803 57.224 56.400 0.036 0.000 0.801 113 E CB -0.817 28.881 29.700 -0.003 0.000 0.750 113 E HN 0.309 nan 8.360 nan 0.000 0.452 114 L N 0.601 121.808 121.223 -0.026 0.000 2.093 114 L HA -0.104 4.193 4.340 -0.071 0.000 0.208 114 L C 2.502 179.386 176.870 0.024 0.000 1.085 114 L CA 1.436 56.261 54.840 -0.024 0.000 0.755 114 L CB -0.677 41.346 42.059 -0.060 0.000 0.904 114 L HN 0.162 nan 8.230 nan 0.000 0.435 115 C N -0.120 119.220 119.300 0.066 0.000 2.425 115 C HA -0.166 4.252 4.460 -0.071 0.000 0.277 115 C C 2.803 177.897 174.990 0.174 0.000 1.280 115 C CA 0.987 60.115 59.018 0.183 0.000 1.744 115 C CB -0.872 26.998 27.740 0.217 0.000 1.989 115 C HN 0.516 nan 8.230 nan 0.000 0.491 116 K N -0.039 120.433 120.400 0.120 0.000 2.209 116 K HA -0.136 4.142 4.320 -0.071 0.000 0.204 116 K C 1.941 178.554 176.600 0.022 0.000 1.048 116 K CA 1.945 58.276 56.287 0.073 0.000 0.940 116 K CB -0.382 32.144 32.500 0.043 0.000 0.729 116 K HN 0.784 nan 8.250 nan 0.000 0.451 117 T N -2.394 112.159 114.554 -0.000 0.000 3.055 117 T HA -0.009 4.299 4.350 -0.071 0.000 0.265 117 T C 1.669 176.314 174.700 -0.092 0.000 1.111 117 T CA 1.198 63.276 62.100 -0.038 0.000 1.118 117 T CB 0.096 68.941 68.868 -0.038 0.000 0.909 117 T HN -0.002 nan 8.240 nan 0.000 0.501 118 T N 0.019 114.489 114.554 -0.140 0.000 3.056 118 T HA 0.417 4.724 4.350 -0.071 0.000 0.243 118 T C -0.263 174.105 174.700 -0.553 0.000 0.995 118 T CA -0.020 61.838 62.100 -0.404 0.000 1.091 118 T CB 0.125 68.643 68.868 -0.583 0.000 0.990 118 T HN 0.356 nan 8.240 nan 0.000 0.464 119 F N 0.781 120.766 119.950 0.057 0.000 2.577 119 F HA 0.525 5.007 4.527 -0.076 0.000 0.318 119 F C -2.815 173.021 175.800 0.059 0.000 1.065 119 F CA -3.070 54.975 58.000 0.074 0.000 0.929 119 F CB 0.871 39.931 39.000 0.102 0.000 1.237 119 F HN -0.295 nan 8.300 nan 0.000 0.468 120 P HA 0.142 nan 4.420 nan 0.000 0.267 120 P C -0.868 176.489 177.300 0.095 0.000 1.209 120 P CA 0.255 63.417 63.100 0.104 0.000 0.763 120 P CB 0.487 32.325 31.700 0.230 0.000 0.816 121 T N 4.339 118.812 114.554 -0.135 0.000 2.841 121 T HA 0.578 4.886 4.350 -0.071 0.000 0.285 121 T C -0.695 173.850 174.700 -0.258 0.000 0.991 121 T CA -0.182 61.927 62.100 0.015 0.000 0.966 121 T CB 0.367 69.337 68.868 0.171 0.000 0.962 121 T HN 0.029 nan 8.240 nan 0.000 0.438 122 F N 1.938 122.034 119.950 0.244 0.000 2.520 122 F HA 0.632 5.122 4.527 -0.062 0.000 0.322 122 F C 0.563 176.413 175.800 0.083 0.000 1.103 122 F CA -0.816 57.300 58.000 0.193 0.000 0.926 122 F CB 2.348 41.542 39.000 0.323 0.000 1.154 122 F HN 0.506 nan 8.300 nan 0.000 0.453 123 T N 1.250 115.906 114.554 0.170 0.000 3.050 123 T HA 0.688 4.996 4.350 -0.071 0.000 0.310 123 T C -0.986 173.725 174.700 0.019 0.000 0.978 123 T CA -0.501 61.612 62.100 0.022 0.000 1.013 123 T CB 0.459 69.254 68.868 -0.122 0.000 1.000 123 T HN 0.443 nan 8.240 nan 0.000 0.447 124 I N 3.010 123.565 120.570 -0.024 0.000 2.355 124 I HA 0.432 4.559 4.170 -0.071 0.000 0.288 124 I C 0.668 176.761 176.117 -0.040 0.000 0.999 124 I CA -1.030 60.240 61.300 -0.050 0.000 1.163 124 I CB 1.595 39.504 38.000 -0.152 0.000 1.316 124 I HN 0.574 nan 8.210 nan 0.000 0.454 125 R N 4.921 125.407 120.500 -0.023 0.000 2.502 125 R HA 0.199 4.497 4.340 -0.071 0.000 0.292 125 R C 1.086 177.382 176.300 -0.007 0.000 0.998 125 R CA 1.374 57.466 56.100 -0.013 0.000 1.056 125 R CB 0.227 30.520 30.300 -0.011 0.000 0.939 125 R HN 0.991 nan 8.270 nan 0.000 0.411 126 G N 2.261 111.067 108.800 0.010 0.000 2.157 126 G HA2 -0.238 3.680 3.960 -0.071 0.000 0.248 126 G HA3 -0.238 3.680 3.960 -0.071 0.000 0.248 126 G C -0.431 174.484 174.900 0.025 0.000 0.979 126 G CA 0.059 45.173 45.100 0.025 0.000 0.650 126 G HN 0.538 nan 8.290 nan 0.000 0.529 127 V N 1.018 120.934 119.914 0.004 0.000 2.483 127 V HA 0.431 4.508 4.120 -0.071 0.000 0.297 127 V C 0.325 176.430 176.094 0.018 0.000 1.027 127 V CA -1.069 61.221 62.300 -0.018 0.000 0.855 127 V CB 1.753 33.513 31.823 -0.105 0.000 0.995 127 V HN 0.374 nan 8.190 nan 0.000 0.424 128 E N 2.328 122.565 120.200 0.062 0.000 2.390 128 E HA 0.326 4.633 4.350 -0.071 0.000 0.261 128 E C 1.152 177.827 176.600 0.125 0.000 1.076 128 E CA 0.272 56.748 56.400 0.127 0.000 0.905 128 E CB 1.444 31.254 29.700 0.182 0.000 0.984 128 E HN 0.801 nan 8.360 nan 0.000 0.427 129 A N 3.344 126.297 122.820 0.222 0.000 1.978 129 A HA -0.235 4.042 4.320 -0.071 0.000 0.220 129 A C 1.377 179.132 177.584 0.285 0.000 1.170 129 A CA 1.801 54.020 52.037 0.303 0.000 0.636 129 A CB -0.381 18.891 19.000 0.454 0.000 0.810 129 A HN 0.604 nan 8.150 nan 0.000 0.448 130 D N 0.620 121.194 120.400 0.290 0.000 2.123 130 D HA -0.142 4.456 4.640 -0.071 0.000 0.196 130 D C 1.345 177.538 176.300 -0.178 0.000 0.992 130 D CA 1.551 55.552 54.000 0.001 0.000 0.833 130 D CB -0.331 40.557 40.800 0.147 0.000 0.954 130 D HN 0.488 nan 8.370 nan 0.000 0.455 131 D N -0.335 120.030 120.400 -0.059 0.000 2.149 131 D HA -0.034 4.564 4.640 -0.071 0.000 0.201 131 D C 2.142 178.416 176.300 -0.043 0.000 0.972 131 D CA 0.543 54.491 54.000 -0.086 0.000 0.835 131 D CB -0.099 40.638 40.800 -0.105 0.000 0.966 131 D HN 0.274 nan 8.370 nan 0.000 0.476 132 M N 0.791 120.375 119.600 -0.026 0.000 2.175 132 M HA -0.073 4.364 4.480 -0.071 0.000 0.264 132 M C 2.420 178.800 176.300 0.133 0.000 1.063 132 M CA 0.973 56.322 55.300 0.082 0.000 1.119 132 M CB -0.159 32.431 32.600 -0.016 0.000 1.377 132 M HN -0.052 nan 8.290 nan 0.000 0.415 133 A N 0.612 123.397 122.820 -0.058 0.000 1.877 133 A HA -0.049 4.229 4.320 -0.071 0.000 0.216 133 A C 2.393 179.833 177.584 -0.239 0.000 1.186 133 A CA 1.930 53.825 52.037 -0.235 0.000 0.620 133 A CB -0.967 17.540 19.000 -0.823 0.000 0.822 133 A HN 0.476 nan 8.150 nan 0.000 0.443 134 A N -1.561 121.108 122.820 -0.252 0.000 1.908 134 A HA -0.158 4.119 4.320 -0.071 0.000 0.218 134 A C 2.185 179.748 177.584 -0.036 0.000 1.181 134 A CA 1.827 53.764 52.037 -0.167 0.000 0.627 134 A CB -0.836 18.075 19.000 -0.147 0.000 0.818 134 A HN 0.725 nan 8.150 nan 0.000 0.445 135 Y N 0.313 120.559 120.300 -0.090 0.000 2.293 135 Y HA -0.075 4.431 4.550 -0.072 0.000 0.291 135 Y C 1.937 177.801 175.900 -0.061 0.000 1.137 135 Y CA 1.109 59.184 58.100 -0.042 0.000 1.202 135 Y CB -0.247 38.239 38.460 0.043 0.000 0.990 135 Y HN 0.277 nan 8.280 nan 0.000 0.537 136 I N -1.408 119.075 120.570 -0.145 0.000 2.252 136 I HA -0.280 3.848 4.170 -0.071 0.000 0.245 136 I C 2.205 178.160 176.117 -0.269 0.000 1.102 136 I CA 1.046 62.180 61.300 -0.276 0.000 1.385 136 I CB -0.477 37.435 38.000 -0.147 0.000 1.064 136 I HN 0.021 nan 8.210 nan 0.000 0.414 137 V N 1.972 121.766 119.914 -0.201 0.000 2.295 137 V HA -0.304 3.774 4.120 -0.071 0.000 0.246 137 V C 2.514 178.493 176.094 -0.193 0.000 1.049 137 V CA 2.431 64.619 62.300 -0.186 0.000 1.024 137 V CB -0.830 30.899 31.823 -0.158 0.000 0.648 137 V HN 0.554 nan 8.190 nan 0.000 0.447 138 K N 0.114 120.411 120.400 -0.172 0.000 2.211 138 K HA -0.149 4.128 4.320 -0.071 0.000 0.203 138 K C 2.063 178.563 176.600 -0.167 0.000 1.050 138 K CA 1.636 57.848 56.287 -0.124 0.000 0.945 138 K CB -0.333 32.134 32.500 -0.055 0.000 0.732 138 K HN 0.362 nan 8.250 nan 0.000 0.451 139 L N 1.652 122.677 121.223 -0.329 0.000 2.068 139 L HA 0.131 4.428 4.340 -0.071 0.000 0.204 139 L C 1.918 178.568 176.870 -0.367 0.000 1.076 139 L CA 1.270 55.902 54.840 -0.347 0.000 0.753 139 L CB 0.060 41.743 42.059 -0.626 0.000 0.910 139 L HN 0.451 nan 8.230 nan 0.000 0.439 140 I N -4.862 115.459 120.570 -0.415 0.000 4.147 140 I HA 0.428 4.556 4.170 -0.071 0.000 0.329 140 I C 1.705 177.624 176.117 -0.330 0.000 1.424 140 I CA 0.389 61.450 61.300 -0.398 0.000 1.127 140 I CB -0.403 37.537 38.000 -0.101 0.000 1.128 140 I HN 0.057 nan 8.210 nan 0.000 0.417 141 G N 2.472 111.045 108.800 -0.379 0.000 2.432 141 G HA2 -0.251 3.667 3.960 -0.071 0.000 0.219 141 G HA3 -0.251 3.667 3.960 -0.071 0.000 0.219 141 G C 1.546 176.397 174.900 -0.082 0.000 1.135 141 G CA 1.338 46.341 45.100 -0.162 0.000 0.767 141 G HN 0.746 nan 8.290 nan 0.000 0.550 142 H N 0.177 119.270 119.070 0.039 0.000 2.491 142 H HA 0.095 4.609 4.556 -0.070 0.000 0.290 142 H C 1.992 177.312 175.328 -0.012 0.000 1.050 142 H CA 0.528 56.581 56.048 0.008 0.000 1.309 142 H CB -0.403 29.347 29.762 -0.021 0.000 1.392 142 H HN 0.346 nan 8.280 nan 0.000 0.554 143 L N 0.058 121.273 121.223 -0.013 0.000 2.599 143 L HA 0.101 4.399 4.340 -0.071 0.000 0.230 143 L C -0.215 176.346 176.870 -0.515 0.000 1.141 143 L CA 0.161 54.866 54.840 -0.225 0.000 0.877 143 L CB -0.315 41.532 42.059 -0.354 0.000 1.009 143 L HN 0.111 nan 8.230 nan 0.000 0.447 144 Y N -1.987 118.315 120.300 0.004 0.000 2.576 144 Y HA 0.239 4.747 4.550 -0.070 0.000 0.346 144 Y C 0.723 176.649 175.900 0.043 0.000 1.018 144 Y CA -1.071 57.047 58.100 0.030 0.000 1.050 144 Y CB 1.059 39.535 38.460 0.026 0.000 1.280 144 Y HN -0.240 nan 8.280 nan 0.000 0.474 145 D N -0.477 120.070 120.400 0.244 0.000 2.149 145 D HA -0.026 4.572 4.640 -0.071 0.000 0.201 145 D C -0.154 176.279 176.300 0.223 0.000 0.972 145 D CA 1.782 55.900 54.000 0.197 0.000 0.835 145 D CB 0.165 41.088 40.800 0.204 0.000 0.966 145 D HN 0.570 nan 8.370 nan 0.000 0.476 146 H N -2.038 117.120 119.070 0.146 0.000 3.046 146 H HA 0.472 4.985 4.556 -0.072 0.000 0.361 146 H C -1.680 173.645 175.328 -0.005 0.000 1.235 146 H CA -0.768 55.306 56.048 0.045 0.000 1.146 146 H CB 1.548 31.361 29.762 0.085 0.000 1.859 146 H HN -0.336 nan 8.280 nan 0.000 0.548 147 V N 3.109 122.942 119.914 -0.134 0.000 2.448 147 V HA 0.249 4.327 4.120 -0.071 0.000 0.295 147 V C -1.022 174.957 176.094 -0.191 0.000 1.025 147 V CA -0.528 61.703 62.300 -0.115 0.000 0.859 147 V CB 1.258 32.975 31.823 -0.176 0.000 0.988 147 V HN 0.654 nan 8.190 nan 0.000 0.431 148 W N 5.272 126.573 121.300 0.001 0.000 2.411 148 W HA 0.702 5.320 4.660 -0.071 0.000 0.317 148 W C -0.578 175.898 176.519 -0.073 0.000 1.030 148 W CA -0.444 56.833 57.345 -0.114 0.000 1.239 148 W CB 1.615 30.831 29.460 -0.407 0.000 1.304 148 W HN 0.365 nan 8.180 nan 0.000 0.437 149 L N 6.089 127.434 121.223 0.203 0.000 2.272 149 L HA 0.433 4.730 4.340 -0.071 0.000 0.289 149 L C -0.140 176.859 176.870 0.214 0.000 1.032 149 L CA -0.974 54.039 54.840 0.288 0.000 0.810 149 L CB 0.596 42.907 42.059 0.420 0.000 1.205 149 L HN 0.202 nan 8.230 nan 0.000 0.422 150 I N 2.804 123.463 120.570 0.149 0.000 2.282 150 I HA 0.377 4.505 4.170 -0.071 0.000 0.290 150 I C 0.215 176.268 176.117 -0.107 0.000 1.090 150 I CA 0.314 61.661 61.300 0.077 0.000 1.231 150 I CB 0.427 38.508 38.000 0.136 0.000 1.434 150 I HN 0.591 nan 8.210 nan 0.000 0.487 151 S N 3.429 119.006 115.700 -0.205 0.000 2.543 151 S HA 0.350 4.778 4.470 -0.071 0.000 0.274 151 S C 0.526 174.932 174.600 -0.322 0.000 1.149 151 S CA -0.215 57.742 58.200 -0.406 0.000 0.866 151 S CB 1.512 64.111 63.200 -1.001 0.000 1.111 151 S HN 0.711 nan 8.310 nan 0.000 0.457 152 T N -0.418 113.977 114.554 -0.265 0.000 3.086 152 T HA 0.247 4.554 4.350 -0.071 0.000 0.250 152 T C 0.051 174.619 174.700 -0.218 0.000 1.074 152 T CA 0.010 61.977 62.100 -0.221 0.000 0.988 152 T CB -0.163 68.631 68.868 -0.123 0.000 0.988 152 T HN 0.422 nan 8.240 nan 0.000 0.530 153 D N 1.212 121.452 120.400 -0.266 0.000 2.316 153 D HA 0.394 4.992 4.640 -0.071 0.000 0.245 153 D C 1.464 177.726 176.300 -0.064 0.000 1.171 153 D CA -0.226 53.679 54.000 -0.158 0.000 0.856 153 D CB 1.169 41.851 40.800 -0.196 0.000 1.090 153 D HN 0.217 nan 8.370 nan 0.000 0.476 154 G N 3.364 112.164 108.800 0.001 0.000 2.470 154 G HA2 -0.244 3.673 3.960 -0.071 0.000 0.220 154 G HA3 -0.244 3.673 3.960 -0.071 0.000 0.220 154 G C 1.095 176.147 174.900 0.253 0.000 1.121 154 G CA 0.234 45.394 45.100 0.099 0.000 0.766 154 G HN 0.467 nan 8.290 nan 0.000 0.553 155 D N -0.004 120.551 120.400 0.258 0.000 2.218 155 D HA -0.079 4.519 4.640 -0.071 0.000 0.204 155 D C 1.693 178.198 176.300 0.342 0.000 0.976 155 D CA 0.412 54.572 54.000 0.267 0.000 0.853 155 D CB -0.235 40.706 40.800 0.235 0.000 0.939 155 D HN 0.477 nan 8.370 nan 0.000 0.481 156 W N 1.402 122.737 121.300 0.058 0.000 2.611 156 W HA -0.027 4.590 4.660 -0.071 0.000 0.251 156 W C 1.176 177.715 176.519 0.033 0.000 1.265 156 W CA 0.260 57.627 57.345 0.036 0.000 1.295 156 W CB -0.224 29.241 29.460 0.007 0.000 1.129 156 W HN -0.074 nan 8.180 nan 0.000 0.630 157 D N -1.132 119.413 120.400 0.242 0.000 2.363 157 D HA -0.068 4.529 4.640 -0.071 0.000 0.226 157 D C 1.969 178.375 176.300 0.177 0.000 1.020 157 D CA 1.295 55.356 54.000 0.102 0.000 0.892 157 D CB -0.434 40.284 40.800 -0.138 0.000 0.900 157 D HN 0.196 nan 8.370 nan 0.000 0.531 158 T N -2.463 112.249 114.554 0.262 0.000 3.148 158 T HA 0.080 4.387 4.350 -0.071 0.000 0.253 158 T C 1.716 176.458 174.700 0.071 0.000 1.134 158 T CA 0.123 62.350 62.100 0.212 0.000 1.051 158 T CB -0.047 68.873 68.868 0.086 0.000 0.959 158 T HN 0.126 nan 8.240 nan 0.000 0.525 159 L N 0.271 121.510 121.223 0.027 0.000 2.640 159 L HA 0.432 4.729 4.340 -0.071 0.000 0.230 159 L C 0.588 177.437 176.870 -0.036 0.000 1.123 159 L CA -0.261 54.554 54.840 -0.042 0.000 0.900 159 L CB -0.060 41.925 42.059 -0.122 0.000 1.146 159 L HN 0.213 nan 8.230 nan 0.000 0.484 160 L N 0.722 121.945 121.223 -0.000 0.000 2.461 160 L HA 0.233 4.530 4.340 -0.071 0.000 0.272 160 L C 0.615 177.474 176.870 -0.019 0.000 1.197 160 L CA 0.422 55.252 54.840 -0.016 0.000 0.836 160 L CB 0.697 42.768 42.059 0.021 0.000 1.105 160 L HN 0.229 nan 8.230 nan 0.000 0.477 161 T N -3.308 111.216 114.554 -0.050 0.000 2.671 161 T HA 0.186 4.493 4.350 -0.071 0.000 0.300 161 T C 0.269 174.936 174.700 -0.054 0.000 1.238 161 T CA -0.762 61.311 62.100 -0.045 0.000 1.020 161 T CB 1.286 70.112 68.868 -0.071 0.000 1.503 161 T HN 0.436 nan 8.240 nan 0.000 0.497 162 D N 0.517 120.892 120.400 -0.041 0.000 2.310 162 D HA -0.011 4.587 4.640 -0.071 0.000 0.212 162 D C 1.386 177.625 176.300 -0.101 0.000 0.965 162 D CA 1.129 55.119 54.000 -0.017 0.000 0.879 162 D CB 0.106 40.909 40.800 0.006 0.000 0.921 162 D HN 0.758 nan 8.370 nan 0.000 0.510 163 K N -0.599 119.629 120.400 -0.287 0.000 2.438 163 K HA 0.264 4.542 4.320 -0.071 0.000 0.205 163 K C -0.326 175.643 176.600 -1.052 0.000 1.033 163 K CA -0.158 55.696 56.287 -0.721 0.000 1.089 163 K CB 1.137 33.423 32.500 -0.358 0.000 0.857 163 K HN -0.221 nan 8.250 nan 0.000 0.522 164 V N 1.629 121.186 119.914 -0.595 0.000 2.380 164 V HA 0.314 4.392 4.120 -0.071 0.000 0.286 164 V C -0.779 175.129 176.094 -0.309 0.000 1.015 164 V CA -0.645 61.398 62.300 -0.429 0.000 0.834 164 V CB 1.410 33.090 31.823 -0.238 0.000 1.009 164 V HN 0.290 nan 8.190 nan 0.000 0.428 165 S N 4.097 119.527 115.700 -0.449 0.000 2.726 165 S HA 0.807 5.234 4.470 -0.071 0.000 0.308 165 S C -0.493 173.901 174.600 -0.342 0.000 1.115 165 S CA -0.873 57.018 58.200 -0.515 0.000 0.965 165 S CB 2.420 64.977 63.200 -1.071 0.000 1.145 165 S HN 0.747 nan 8.310 nan 0.000 0.532 166 R N 0.256 120.708 120.500 -0.080 0.000 2.673 166 R HA 0.587 4.884 4.340 -0.071 0.000 0.281 166 R C -2.130 174.413 176.300 0.405 0.000 0.991 166 R CA -0.579 55.628 56.100 0.179 0.000 0.896 166 R CB 1.186 31.544 30.300 0.097 0.000 1.201 166 R HN 0.577 nan 8.270 nan 0.000 0.457 167 F N 2.131 122.187 119.950 0.176 0.000 2.482 167 F HA 0.526 5.009 4.527 -0.074 0.000 0.331 167 F C -1.052 174.715 175.800 -0.055 0.000 1.115 167 F CA -0.383 57.660 58.000 0.072 0.000 0.955 167 F CB 2.186 41.133 39.000 -0.088 0.000 1.136 167 F HN 0.397 nan 8.300 nan 0.000 0.452 168 S N 5.240 120.348 115.700 -0.987 0.000 2.473 168 S HA 0.419 4.847 4.470 -0.071 0.000 0.307 168 S C 0.396 174.326 174.600 -1.117 0.000 1.094 168 S CA -0.453 57.284 58.200 -0.771 0.000 1.070 168 S CB 0.511 63.546 63.200 -0.274 0.000 1.019 168 S HN 0.614 nan 8.310 nan 0.000 0.480 169 F N 2.606 122.203 119.950 -0.587 0.000 2.367 169 F HA 0.016 4.503 4.527 -0.067 0.000 0.298 169 F C 2.867 178.533 175.800 -0.223 0.000 1.094 169 F CA 1.567 59.361 58.000 -0.344 0.000 1.409 169 F CB -0.562 38.338 39.000 -0.167 0.000 1.064 169 F HN 0.766 nan 8.300 nan 0.000 0.528 170 T N -3.492 111.043 114.554 -0.033 0.000 2.821 170 T HA -0.145 4.163 4.350 -0.071 0.000 0.267 170 T C 1.850 176.524 174.700 -0.045 0.000 1.046 170 T CA 1.757 63.836 62.100 -0.036 0.000 1.139 170 T CB -0.827 68.012 68.868 -0.048 0.000 0.871 170 T HN 0.321 nan 8.240 nan 0.000 0.454 171 T N -1.895 112.612 114.554 -0.078 0.000 2.990 171 T HA 0.334 4.641 4.350 -0.071 0.000 0.249 171 T C 1.168 175.830 174.700 -0.063 0.000 1.039 171 T CA -0.005 62.066 62.100 -0.048 0.000 1.036 171 T CB -0.162 68.704 68.868 -0.003 0.000 0.994 171 T HN 0.450 nan 8.240 nan 0.000 0.489 172 R N 0.415 120.823 120.500 -0.154 0.000 3.963 172 R HA -0.119 4.178 4.340 -0.071 0.000 0.394 172 R C -0.226 176.087 176.300 0.022 0.000 1.131 172 R CA 0.615 56.679 56.100 -0.059 0.000 1.059 172 R CB -1.534 28.812 30.300 0.077 0.000 1.614 172 R HN 0.506 nan 8.270 nan 0.000 0.546 173 R N 1.044 121.481 120.500 -0.106 0.000 2.543 173 R HA 0.339 4.637 4.340 -0.071 0.000 0.268 173 R C -0.157 176.088 176.300 -0.092 0.000 1.067 173 R CA -0.474 55.540 56.100 -0.143 0.000 1.142 173 R CB 0.737 30.792 30.300 -0.408 0.000 1.110 173 R HN 0.108 nan 8.270 nan 0.000 0.549 174 E N 1.249 121.400 120.200 -0.083 0.000 2.176 174 E HA 0.214 4.522 4.350 -0.071 0.000 0.267 174 E C -1.396 175.022 176.600 -0.303 0.000 0.893 174 E CA -0.523 55.929 56.400 0.086 0.000 0.761 174 E CB 1.445 31.364 29.700 0.366 0.000 1.133 174 E HN 0.359 nan 8.360 nan 0.000 0.409 175 Y N 2.603 122.782 120.300 -0.201 0.000 2.353 175 Y HA 0.246 4.753 4.550 -0.072 0.000 0.340 175 Y C 0.358 176.076 175.900 -0.303 0.000 0.972 175 Y CA -0.532 57.444 58.100 -0.207 0.000 1.157 175 Y CB 0.637 38.968 38.460 -0.215 0.000 1.157 175 Y HN 0.389 nan 8.280 nan 0.000 0.495 176 H N 3.073 122.269 119.070 0.210 0.000 2.621 176 H HA 0.155 4.669 4.556 -0.070 0.000 0.360 176 H C 0.791 176.201 175.328 0.135 0.000 1.163 176 H CA -0.869 55.259 56.048 0.134 0.000 1.194 176 H CB 2.672 32.505 29.762 0.118 0.000 1.649 176 H HN 0.668 nan 8.280 nan 0.000 0.532 177 L N 2.659 124.003 121.223 0.202 0.000 2.081 177 L HA -0.230 4.067 4.340 -0.071 0.000 0.212 177 L C 2.571 179.528 176.870 0.144 0.000 1.080 177 L CA 1.726 56.650 54.840 0.140 0.000 0.754 177 L CB -0.434 41.679 42.059 0.091 0.000 0.893 177 L HN 0.636 nan 8.230 nan 0.000 0.433 178 R N -1.324 119.265 120.500 0.149 0.000 2.193 178 R HA -0.104 4.194 4.340 -0.071 0.000 0.229 178 R C 0.615 176.972 176.300 0.095 0.000 1.110 178 R CA 1.612 57.773 56.100 0.103 0.000 0.988 178 R CB -0.718 29.623 30.300 0.068 0.000 0.871 178 R HN 0.374 nan 8.270 nan 0.000 0.458 179 D N 0.141 120.619 120.400 0.130 0.000 2.424 179 D HA 0.102 4.699 4.640 -0.071 0.000 0.220 179 D C 1.229 177.548 176.300 0.032 0.000 1.150 179 D CA -0.088 53.935 54.000 0.039 0.000 0.831 179 D CB 0.417 41.218 40.800 0.002 0.000 0.981 179 D HN 0.140 nan 8.370 nan 0.000 0.500 180 M N -0.193 119.483 119.600 0.127 0.000 2.144 180 M HA -0.220 4.218 4.480 -0.071 0.000 0.260 180 M C 1.890 178.230 176.300 0.066 0.000 1.067 180 M CA 1.320 56.705 55.300 0.142 0.000 1.095 180 M CB -0.836 31.851 32.600 0.144 0.000 1.365 180 M HN 0.183 nan 8.290 nan 0.000 0.406 181 Y N 0.810 121.094 120.300 -0.027 0.000 2.220 181 Y HA -0.185 4.323 4.550 -0.071 0.000 0.291 181 Y C 2.519 178.336 175.900 -0.137 0.000 1.129 181 Y CA 2.023 60.083 58.100 -0.066 0.000 1.161 181 Y CB -0.206 38.207 38.460 -0.077 0.000 0.997 181 Y HN 0.369 nan 8.280 nan 0.000 0.522 182 E N -0.961 119.160 120.200 -0.131 0.000 2.160 182 E HA -0.271 4.037 4.350 -0.071 0.000 0.195 182 E C 1.236 177.596 176.600 -0.400 0.000 0.991 182 E CA 1.921 58.147 56.400 -0.290 0.000 0.810 182 E CB -0.226 29.211 29.700 -0.438 0.000 0.742 182 E HN 0.735 nan 8.360 nan 0.000 0.466 183 H N -2.511 116.410 119.070 -0.249 0.000 2.582 183 H HA 0.162 4.676 4.556 -0.070 0.000 0.269 183 H C 0.818 175.637 175.328 -0.849 0.000 0.962 183 H CA 0.614 56.370 56.048 -0.487 0.000 1.230 183 H CB 0.567 30.039 29.762 -0.483 0.000 1.445 183 H HN 0.197 nan 8.280 nan 0.000 0.528 184 H N -0.790 118.212 119.070 -0.113 0.000 3.540 184 H HA 0.146 4.659 4.556 -0.071 0.000 0.259 184 H C 0.116 175.323 175.328 -0.203 0.000 1.197 184 H CA -0.102 55.864 56.048 -0.137 0.000 1.136 184 H CB 0.730 30.304 29.762 -0.313 0.000 1.605 184 H HN 0.226 nan 8.280 nan 0.000 0.657 185 N N 0.698 119.107 118.700 -0.484 0.000 2.741 185 N HA -0.142 4.555 4.740 -0.071 0.000 0.251 185 N C 0.074 175.258 175.510 -0.542 0.000 1.112 185 N CA 1.165 53.650 53.050 -0.941 0.000 0.750 185 N CB -1.704 36.516 38.487 -0.446 0.000 1.119 185 N HN 0.359 nan 8.380 nan 0.000 0.561 186 V N -4.772 115.063 119.914 -0.130 0.000 3.078 186 V HA 0.582 4.660 4.120 -0.071 0.000 0.311 186 V C 0.711 177.044 176.094 0.400 0.000 1.138 186 V CA -0.805 61.693 62.300 0.330 0.000 1.007 186 V CB 2.392 34.437 31.823 0.371 0.000 1.045 186 V HN -0.197 nan 8.190 nan 0.000 0.432 187 D N 1.293 121.974 120.400 0.467 0.000 2.289 187 D HA 0.124 4.721 4.640 -0.071 0.000 0.207 187 D C 0.153 176.582 176.300 0.214 0.000 0.966 187 D CA 1.636 55.830 54.000 0.322 0.000 0.868 187 D CB 0.379 41.349 40.800 0.283 0.000 0.943 187 D HN 0.987 nan 8.370 nan 0.000 0.514 188 D N -2.238 118.287 120.400 0.208 0.000 2.677 188 D HA 0.065 4.662 4.640 -0.071 0.000 0.298 188 D C 0.873 177.278 176.300 0.176 0.000 1.250 188 D CA -0.732 53.362 54.000 0.157 0.000 0.888 188 D CB 1.059 41.932 40.800 0.121 0.000 1.397 188 D HN -0.273 nan 8.370 nan 0.000 0.461 189 V N -0.100 119.902 119.914 0.147 0.000 2.343 189 V HA -0.179 3.898 4.120 -0.071 0.000 0.247 189 V C 2.359 178.557 176.094 0.174 0.000 1.051 189 V CA 2.314 64.722 62.300 0.181 0.000 1.036 189 V CB -0.792 31.104 31.823 0.122 0.000 0.654 189 V HN 0.727 nan 8.190 nan 0.000 0.451 190 E N -0.126 120.145 120.200 0.118 0.000 2.077 190 E HA -0.289 4.018 4.350 -0.071 0.000 0.193 190 E C 2.268 178.929 176.600 0.102 0.000 0.989 190 E CA 1.573 58.026 56.400 0.087 0.000 0.800 190 E CB -0.044 29.693 29.700 0.062 0.000 0.746 190 E HN 0.688 nan 8.360 nan 0.000 0.452 191 Q N -0.658 119.227 119.800 0.142 0.000 2.123 191 Q HA -0.135 4.162 4.340 -0.071 0.000 0.199 191 Q C 1.952 178.081 176.000 0.215 0.000 0.966 191 Q CA 1.122 57.022 55.803 0.162 0.000 0.845 191 Q CB -0.168 28.692 28.738 0.202 0.000 0.907 191 Q HN 0.292 nan 8.270 nan 0.000 0.439 192 F N 1.226 121.213 119.950 0.062 0.000 2.134 192 F HA -0.167 4.317 4.527 -0.072 0.000 0.299 192 F C 1.729 177.531 175.800 0.004 0.000 1.097 192 F CA 1.139 59.151 58.000 0.019 0.000 1.264 192 F CB -0.184 38.789 39.000 -0.044 0.000 1.001 192 F HN -0.027 nan 8.300 nan 0.000 0.479 193 I N -0.925 119.605 120.570 -0.067 0.000 2.252 193 I HA -0.291 3.836 4.170 -0.071 0.000 0.245 193 I C 2.451 178.509 176.117 -0.098 0.000 1.102 193 I CA 1.348 62.556 61.300 -0.153 0.000 1.385 193 I CB -0.755 37.222 38.000 -0.038 0.000 1.064 193 I HN 0.001 nan 8.210 nan 0.000 0.414 194 S N 0.901 116.589 115.700 -0.021 0.000 2.356 194 S HA -0.170 4.258 4.470 -0.071 0.000 0.223 194 S C 1.937 176.529 174.600 -0.012 0.000 1.032 194 S CA 1.237 59.433 58.200 -0.006 0.000 1.005 194 S CB -0.420 62.794 63.200 0.022 0.000 0.867 194 S HN 0.285 nan 8.310 nan 0.000 0.449 195 L N 1.895 123.124 121.223 0.010 0.000 2.083 195 L HA -0.051 4.246 4.340 -0.071 0.000 0.209 195 L C 1.916 178.766 176.870 -0.033 0.000 1.083 195 L CA 1.774 56.630 54.840 0.027 0.000 0.752 195 L CB -0.467 41.657 42.059 0.109 0.000 0.899 195 L HN 0.136 nan 8.230 nan 0.000 0.433 196 K N -0.780 119.540 120.400 -0.133 0.000 2.097 196 K HA -0.056 4.221 4.320 -0.071 0.000 0.205 196 K C 2.078 178.623 176.600 -0.092 0.000 1.050 196 K CA 1.187 57.375 56.287 -0.164 0.000 0.938 196 K CB -0.356 31.943 32.500 -0.334 0.000 0.718 196 K HN 0.441 nan 8.250 nan 0.000 0.442 197 A N 1.371 124.144 122.820 -0.079 0.000 1.930 197 A HA -0.109 4.168 4.320 -0.071 0.000 0.217 197 A C 2.094 179.658 177.584 -0.034 0.000 1.175 197 A CA 1.146 53.153 52.037 -0.050 0.000 0.627 197 A CB -0.475 18.500 19.000 -0.042 0.000 0.815 197 A HN 0.148 nan 8.150 nan 0.000 0.443 198 I N -1.102 119.452 120.570 -0.026 0.000 2.233 198 I HA -0.232 3.896 4.170 -0.071 0.000 0.243 198 I C 2.564 178.679 176.117 -0.003 0.000 1.093 198 I CA 1.501 62.794 61.300 -0.011 0.000 1.380 198 I CB -0.233 37.770 38.000 0.005 0.000 1.067 198 I HN 0.311 nan 8.210 nan 0.000 0.413 199 M N -0.041 119.557 119.600 -0.003 0.000 2.514 199 M HA 0.168 4.606 4.480 -0.071 0.000 0.258 199 M C 1.199 177.499 176.300 0.000 0.000 1.119 199 M CA 0.532 55.833 55.300 0.003 0.000 1.111 199 M CB -0.047 32.560 32.600 0.011 0.000 1.390 199 M HN 0.420 nan 8.290 nan 0.000 0.475 200 G N 1.334 110.128 108.800 -0.009 0.000 2.697 200 G HA2 -0.247 3.671 3.960 -0.071 0.000 0.240 200 G HA3 -0.247 3.671 3.960 -0.071 0.000 0.240 200 G C -0.805 174.096 174.900 0.003 0.000 1.346 200 G CA -0.227 44.871 45.100 -0.003 0.000 0.887 200 G HN 0.457 nan 8.290 nan 0.000 0.569 201 D N -0.287 120.122 120.400 0.015 0.000 2.375 201 D HA 0.339 4.936 4.640 -0.071 0.000 0.241 201 D C 1.601 177.910 176.300 0.015 0.000 1.361 201 D CA -0.528 53.482 54.000 0.018 0.000 0.995 201 D CB 0.736 41.553 40.800 0.028 0.000 1.312 201 D HN 0.335 nan 8.370 nan 0.000 0.576 202 L N 2.130 123.357 121.223 0.007 0.000 2.191 202 L HA -0.031 4.266 4.340 -0.071 0.000 0.212 202 L C 2.385 179.246 176.870 -0.014 0.000 1.103 202 L CA 1.443 56.282 54.840 -0.001 0.000 0.769 202 L CB -0.040 42.018 42.059 -0.001 0.000 0.908 202 L HN 0.448 nan 8.230 nan 0.000 0.438 203 G N -0.703 108.087 108.800 -0.018 0.000 2.471 203 G HA2 -0.204 3.714 3.960 -0.071 0.000 0.219 203 G HA3 -0.204 3.714 3.960 -0.071 0.000 0.219 203 G C 0.779 175.638 174.900 -0.068 0.000 1.125 203 G CA 0.601 45.678 45.100 -0.038 0.000 0.775 203 G HN 0.316 nan 8.290 nan 0.000 0.548 204 D N 0.265 120.630 120.400 -0.057 0.000 2.424 204 D HA 0.126 4.724 4.640 -0.071 0.000 0.220 204 D C 0.545 176.810 176.300 -0.059 0.000 1.150 204 D CA -0.366 53.561 54.000 -0.121 0.000 0.831 204 D CB 0.094 40.876 40.800 -0.030 0.000 0.981 204 D HN 0.035 nan 8.370 nan 0.000 0.500 205 N N 0.297 118.980 118.700 -0.028 0.000 2.741 205 N HA -0.194 4.504 4.740 -0.071 0.000 0.250 205 N C -0.700 174.833 175.510 0.038 0.000 1.115 205 N CA 0.512 53.563 53.050 0.002 0.000 0.724 205 N CB -1.497 36.987 38.487 -0.005 0.000 1.090 205 N HN 0.402 nan 8.380 nan 0.000 0.558 206 I N 1.495 122.092 120.570 0.045 0.000 2.337 206 I HA 0.159 4.286 4.170 -0.071 0.000 0.285 206 I C 0.988 177.120 176.117 0.026 0.000 1.041 206 I CA -0.745 60.585 61.300 0.050 0.000 1.199 206 I CB 0.631 38.674 38.000 0.070 0.000 1.370 206 I HN 0.016 nan 8.210 nan 0.000 0.470 207 R N 4.642 125.154 120.500 0.020 0.000 2.641 207 R HA 0.686 4.983 4.340 -0.071 0.000 0.269 207 R C 0.209 176.515 176.300 0.011 0.000 1.074 207 R CA -0.489 55.620 56.100 0.014 0.000 1.133 207 R CB 0.610 30.918 30.300 0.013 0.000 1.029 207 R HN 0.559 nan 8.270 nan 0.000 0.488 208 G N 0.440 109.246 108.800 0.010 0.000 3.013 208 G HA2 0.427 4.344 3.960 -0.071 0.000 0.278 208 G HA3 0.427 4.344 3.960 -0.071 0.000 0.278 208 G C -0.937 173.970 174.900 0.012 0.000 1.353 208 G CA -1.135 43.969 45.100 0.007 0.000 1.043 208 G HN 0.406 nan 8.290 nan 0.000 0.523 209 V N 1.056 120.978 119.914 0.014 0.000 2.446 209 V HA 0.120 4.197 4.120 -0.071 0.000 0.276 209 V C 0.648 176.762 176.094 0.034 0.000 1.030 209 V CA -0.218 62.097 62.300 0.024 0.000 1.033 209 V CB 0.696 32.537 31.823 0.031 0.000 0.993 209 V HN 0.770 nan 8.190 nan 0.000 0.477 210 E N 4.310 124.532 120.200 0.036 0.000 2.452 210 E HA 0.320 4.628 4.350 -0.071 0.000 0.261 210 E C 1.230 177.869 176.600 0.065 0.000 0.987 210 E CA 1.286 57.710 56.400 0.041 0.000 0.926 210 E CB 0.310 30.032 29.700 0.037 0.000 0.934 210 E HN 0.956 nan 8.360 nan 0.000 0.452 211 G N 3.836 112.666 108.800 0.051 0.000 2.176 211 G HA2 -0.256 3.661 3.960 -0.071 0.000 0.253 211 G HA3 -0.256 3.661 3.960 -0.071 0.000 0.253 211 G C 0.232 175.123 174.900 -0.015 0.000 0.979 211 G CA 0.164 45.300 45.100 0.060 0.000 0.641 211 G HN 0.500 nan 8.290 nan 0.000 0.530 212 I N 1.951 122.506 120.570 -0.026 0.000 2.328 212 I HA 0.557 4.685 4.170 -0.071 0.000 0.287 212 I C 1.206 177.289 176.117 -0.056 0.000 1.012 212 I CA -0.252 60.991 61.300 -0.096 0.000 1.195 212 I CB 1.272 39.246 38.000 -0.043 0.000 1.350 212 I HN 0.150 nan 8.210 nan 0.000 0.464 213 G N 3.367 112.123 108.800 -0.074 0.000 2.543 213 G HA2 0.487 4.404 3.960 -0.071 0.000 0.267 213 G HA3 0.487 4.404 3.960 -0.071 0.000 0.267 213 G C 0.904 175.805 174.900 0.002 0.000 1.406 213 G CA 0.180 45.264 45.100 -0.027 0.000 1.048 213 G HN 0.648 nan 8.290 nan 0.000 0.548 214 A N -0.693 122.139 122.820 0.020 0.000 1.873 214 A HA 0.012 4.289 4.320 -0.071 0.000 0.215 214 A C 2.197 179.833 177.584 0.086 0.000 1.186 214 A CA 2.100 54.168 52.037 0.051 0.000 0.616 214 A CB -0.541 18.474 19.000 0.025 0.000 0.823 214 A HN 0.583 nan 8.150 nan 0.000 0.442 215 K N -0.348 120.086 120.400 0.055 0.000 2.002 215 K HA -0.187 4.090 4.320 -0.071 0.000 0.209 215 K C 2.359 179.044 176.600 0.143 0.000 1.048 215 K CA 1.608 57.954 56.287 0.099 0.000 0.930 215 K CB -0.256 32.276 32.500 0.053 0.000 0.714 215 K HN 0.409 nan 8.250 nan 0.000 0.438 216 R N -0.151 120.366 120.500 0.029 0.000 2.081 216 R HA -0.104 4.194 4.340 -0.071 0.000 0.235 216 R C 2.288 178.592 176.300 0.007 0.000 1.131 216 R CA 1.812 57.879 56.100 -0.054 0.000 0.960 216 R CB -0.584 29.552 30.300 -0.273 0.000 0.856 216 R HN 0.382 nan 8.270 nan 0.000 0.436 217 G N -0.523 108.299 108.800 0.036 0.000 2.408 217 G HA2 -0.321 3.597 3.960 -0.071 0.000 0.217 217 G HA3 -0.321 3.597 3.960 -0.071 0.000 0.217 217 G C 1.256 176.236 174.900 0.133 0.000 1.150 217 G CA 0.694 45.838 45.100 0.074 0.000 0.776 217 G HN 0.509 nan 8.290 nan 0.000 0.542 218 Y N 1.974 122.311 120.300 0.062 0.000 2.181 218 Y HA -0.105 4.402 4.550 -0.071 0.000 0.288 218 Y C 2.568 178.521 175.900 0.089 0.000 1.146 218 Y CA 1.894 60.050 58.100 0.094 0.000 1.164 218 Y CB -0.134 38.400 38.460 0.123 0.000 0.982 218 Y HN 0.118 nan 8.280 nan 0.000 0.515 219 N N 0.721 119.486 118.700 0.108 0.000 2.188 219 N HA -0.159 4.538 4.740 -0.071 0.000 0.184 219 N C 1.942 177.447 175.510 -0.009 0.000 1.018 219 N CA 1.789 54.845 53.050 0.010 0.000 0.858 219 N CB -0.336 38.221 38.487 0.117 0.000 0.989 219 N HN 0.470 nan 8.380 nan 0.000 0.426 220 I N 0.928 121.558 120.570 0.101 0.000 2.286 220 I HA -0.200 3.928 4.170 -0.071 0.000 0.248 220 I C 1.923 178.170 176.117 0.216 0.000 1.115 220 I CA 0.933 62.388 61.300 0.259 0.000 1.392 220 I CB -0.128 38.024 38.000 0.254 0.000 1.065 220 I HN 0.036 nan 8.210 nan 0.000 0.418 221 I N -0.024 120.576 120.570 0.050 0.000 2.353 221 I HA -0.215 3.913 4.170 -0.071 0.000 0.248 221 I C 2.637 178.695 176.117 -0.098 0.000 1.119 221 I CA 0.725 62.026 61.300 0.001 0.000 1.417 221 I CB -0.247 37.734 38.000 -0.032 0.000 1.078 221 I HN 0.104 nan 8.210 nan 0.000 0.421 222 R N 1.024 121.381 120.500 -0.240 0.000 2.096 222 R HA -0.178 4.119 4.340 -0.071 0.000 0.235 222 R C 2.100 178.271 176.300 -0.215 0.000 1.127 222 R CA 1.599 57.526 56.100 -0.287 0.000 0.968 222 R CB -0.282 29.770 30.300 -0.414 0.000 0.861 222 R HN 0.425 nan 8.270 nan 0.000 0.440 223 E N -1.645 118.392 120.200 -0.271 0.000 2.075 223 E HA -0.063 4.245 4.350 -0.071 0.000 0.190 223 E C 0.951 177.241 176.600 -0.517 0.000 0.969 223 E CA 0.714 56.827 56.400 -0.477 0.000 0.815 223 E CB 0.038 29.266 29.700 -0.786 0.000 0.776 223 E HN 0.321 nan 8.360 nan 0.000 0.457 224 F N 0.113 120.045 119.950 -0.030 0.000 2.746 224 F HA 0.350 4.834 4.527 -0.071 0.000 0.297 224 F C 1.211 176.994 175.800 -0.029 0.000 1.113 224 F CA 0.545 58.531 58.000 -0.024 0.000 1.367 224 F CB 0.828 39.818 39.000 -0.017 0.000 1.111 224 F HN 0.202 nan 8.300 nan 0.000 0.590 225 G N 0.826 109.682 108.800 0.092 0.000 2.526 225 G HA2 -0.212 3.705 3.960 -0.071 0.000 0.250 225 G HA3 -0.212 3.705 3.960 -0.071 0.000 0.250 225 G C -0.556 174.373 174.900 0.048 0.000 1.289 225 G CA -0.702 44.426 45.100 0.047 0.000 0.947 225 G HN 0.536 nan 8.290 nan 0.000 0.517 226 N N -0.765 117.954 118.700 0.031 0.000 2.288 226 N HA 0.322 5.019 4.740 -0.071 0.000 0.237 226 N C 1.854 177.371 175.510 0.010 0.000 1.311 226 N CA 0.893 53.957 53.050 0.023 0.000 0.909 226 N CB 0.451 38.951 38.487 0.022 0.000 1.167 226 N HN 1.555 nan 8.380 nan 0.000 0.476 227 V N -2.641 117.269 119.914 -0.007 0.000 2.453 227 V HA -0.246 3.831 4.120 -0.071 0.000 0.252 227 V C 1.861 177.902 176.094 -0.089 0.000 1.068 227 V CA 1.472 63.742 62.300 -0.051 0.000 1.070 227 V CB -1.235 30.553 31.823 -0.058 0.000 0.664 227 V HN 0.568 nan 8.190 nan 0.000 0.461 228 L N 0.714 121.911 121.223 -0.045 0.000 2.056 228 L HA -0.064 4.233 4.340 -0.071 0.000 0.207 228 L C 2.401 179.251 176.870 -0.035 0.000 1.078 228 L CA 2.024 56.840 54.840 -0.040 0.000 0.749 228 L CB -1.051 41.020 42.059 0.020 0.000 0.901 228 L HN 0.263 nan 8.230 nan 0.000 0.433 229 D N -0.211 120.185 120.400 -0.007 0.000 2.144 229 D HA -0.135 4.462 4.640 -0.071 0.000 0.199 229 D C 2.380 178.681 176.300 0.001 0.000 0.984 229 D CA 1.268 55.277 54.000 0.015 0.000 0.834 229 D CB -0.013 40.812 40.800 0.043 0.000 0.955 229 D HN 0.319 nan 8.370 nan 0.000 0.465 230 I N 0.828 121.382 120.570 -0.026 0.000 2.163 230 I HA -0.214 3.914 4.170 -0.071 0.000 0.240 230 I C 2.484 178.520 176.117 -0.135 0.000 1.081 230 I CA 0.737 61.989 61.300 -0.080 0.000 1.353 230 I CB -0.163 37.786 38.000 -0.085 0.000 1.054 230 I HN -0.087 nan 8.210 nan 0.000 0.407 231 I N 0.878 121.343 120.570 -0.176 0.000 2.264 231 I HA -0.312 3.815 4.170 -0.071 0.000 0.248 231 I C 1.668 177.715 176.117 -0.117 0.000 1.111 231 I CA 1.399 62.565 61.300 -0.224 0.000 1.382 231 I CB -0.518 37.197 38.000 -0.475 0.000 1.060 231 I HN 0.255 nan 8.210 nan 0.000 0.418 232 D N 0.264 120.622 120.400 -0.069 0.000 2.348 232 D HA -0.127 4.471 4.640 -0.071 0.000 0.216 232 D C 1.840 178.129 176.300 -0.019 0.000 0.970 232 D CA 0.858 54.849 54.000 -0.015 0.000 0.889 232 D CB -0.053 40.753 40.800 0.010 0.000 0.912 232 D HN 0.484 nan 8.370 nan 0.000 0.524 233 Q N -0.463 119.309 119.800 -0.047 0.000 2.247 233 Q HA 0.211 4.508 4.340 -0.071 0.000 0.211 233 Q C 0.313 176.256 176.000 -0.096 0.000 0.861 233 Q CA -0.175 55.597 55.803 -0.052 0.000 0.949 233 Q CB 1.073 29.785 28.738 -0.042 0.000 1.115 233 Q HN 0.226 nan 8.270 nan 0.000 0.507 234 L N 3.750 124.911 121.223 -0.104 0.000 2.453 234 L HA 0.173 4.471 4.340 -0.071 0.000 0.272 234 L C -1.720 175.110 176.870 -0.067 0.000 1.182 234 L CA -1.296 53.480 54.840 -0.108 0.000 0.858 234 L CB -0.156 41.843 42.059 -0.101 0.000 1.120 234 L HN 0.003 nan 8.230 nan 0.000 0.474 235 P HA 0.332 nan 4.420 nan 0.000 0.281 235 P C -0.936 176.291 177.300 -0.122 0.000 1.249 235 P CA -0.555 62.489 63.100 -0.093 0.000 0.810 235 P CB 1.359 33.020 31.700 -0.066 0.000 1.008 236 L N 2.648 123.762 121.223 -0.182 0.000 2.360 236 L HA 0.430 4.728 4.340 -0.071 0.000 0.271 236 L C -2.050 174.746 176.870 -0.124 0.000 1.057 236 L CA -2.197 52.504 54.840 -0.232 0.000 0.803 236 L CB 0.780 42.545 42.059 -0.490 0.000 1.207 236 L HN 0.228 nan 8.230 nan 0.000 0.445 237 P HA 0.410 nan 4.420 nan 0.000 0.275 237 P C -0.487 176.804 177.300 -0.016 0.000 1.227 237 P CA -0.082 63.012 63.100 -0.010 0.000 0.781 237 P CB 1.065 32.790 31.700 0.042 0.000 0.906 238 G N 1.387 110.165 108.800 -0.037 0.000 2.397 238 G HA2 0.065 3.982 3.960 -0.071 0.000 0.453 238 G HA3 0.065 3.982 3.960 -0.071 0.000 0.453 238 G C -0.414 174.428 174.900 -0.095 0.000 1.579 238 G CA -0.734 44.328 45.100 -0.063 0.000 0.906 238 G HN 0.264 nan 8.290 nan 0.000 0.675 239 K N 0.162 120.509 120.400 -0.088 0.000 2.387 239 K HA 0.249 4.527 4.320 -0.071 0.000 0.198 239 K C 1.145 177.675 176.600 -0.116 0.000 1.022 239 K CA 0.114 56.351 56.287 -0.084 0.000 1.128 239 K CB 0.460 32.931 32.500 -0.048 0.000 0.853 239 K HN 0.592 nan 8.250 nan 0.000 0.523 240 Q N 0.359 120.037 119.800 -0.203 0.000 2.373 240 Q HA 0.090 4.388 4.340 -0.071 0.000 0.255 240 Q C 1.018 176.861 176.000 -0.262 0.000 0.980 240 Q CA 0.209 55.847 55.803 -0.274 0.000 0.882 240 Q CB 0.879 29.265 28.738 -0.585 0.000 1.249 240 Q HN -0.054 nan 8.270 nan 0.000 0.438 241 K N 1.107 121.430 120.400 -0.127 0.000 2.097 241 K HA -0.215 4.062 4.320 -0.071 0.000 0.206 241 K C 1.648 178.234 176.600 -0.023 0.000 1.049 241 K CA 1.494 57.754 56.287 -0.045 0.000 0.933 241 K CB -0.044 32.472 32.500 0.028 0.000 0.717 241 K HN 0.766 nan 8.250 nan 0.000 0.442 242 Y N -1.005 119.300 120.300 0.009 0.000 2.314 242 Y HA -0.020 4.488 4.550 -0.071 0.000 0.293 242 Y C 1.615 177.512 175.900 -0.004 0.000 1.129 242 Y CA 0.330 58.434 58.100 0.007 0.000 1.201 242 Y CB -0.281 38.190 38.460 0.019 0.000 0.999 242 Y HN -0.079 nan 8.280 nan 0.000 0.541 243 I N 1.195 121.479 120.570 -0.476 0.000 2.439 243 I HA -0.198 3.929 4.170 -0.071 0.000 0.251 243 I C 2.188 178.216 176.117 -0.148 0.000 1.139 243 I CA 1.196 62.324 61.300 -0.287 0.000 1.438 243 I CB -1.062 36.711 38.000 -0.379 0.000 1.085 243 I HN 0.469 nan 8.210 nan 0.000 0.427 244 Q N 0.519 120.238 119.800 -0.135 0.000 2.046 244 Q HA -0.187 4.111 4.340 -0.071 0.000 0.200 244 Q C 1.971 177.947 176.000 -0.041 0.000 0.975 244 Q CA 1.654 57.411 55.803 -0.077 0.000 0.836 244 Q CB -0.200 28.500 28.738 -0.063 0.000 0.896 244 Q HN 0.604 nan 8.270 nan 0.000 0.428 245 N N 0.527 119.220 118.700 -0.012 0.000 2.104 245 N HA -0.177 4.520 4.740 -0.071 0.000 0.190 245 N C 1.747 177.259 175.510 0.004 0.000 1.024 245 N CA 0.695 53.752 53.050 0.011 0.000 0.853 245 N CB -0.101 38.414 38.487 0.047 0.000 1.008 245 N HN 0.062 nan 8.380 nan 0.000 0.424 246 L N 1.820 123.048 121.223 0.008 0.000 2.042 246 L HA -0.139 4.158 4.340 -0.071 0.000 0.210 246 L C 1.332 178.170 176.870 -0.053 0.000 1.076 246 L CA 1.730 56.562 54.840 -0.014 0.000 0.749 246 L CB -0.627 41.428 42.059 -0.006 0.000 0.893 246 L HN 0.162 nan 8.230 nan 0.000 0.432 247 N N -0.039 118.622 118.700 -0.064 0.000 2.381 247 N HA -0.039 4.658 4.740 -0.071 0.000 0.182 247 N C 1.351 176.834 175.510 -0.044 0.000 1.025 247 N CA 1.164 54.172 53.050 -0.070 0.000 0.888 247 N CB -0.255 38.187 38.487 -0.075 0.000 0.965 247 N HN 0.525 nan 8.380 nan 0.000 0.438 248 A N -0.836 121.966 122.820 -0.030 0.000 2.465 248 A HA 0.291 4.569 4.320 -0.071 0.000 0.255 248 A C 1.143 178.722 177.584 -0.008 0.000 1.274 248 A CA -0.189 51.839 52.037 -0.015 0.000 0.920 248 A CB 0.287 19.280 19.000 -0.011 0.000 1.033 248 A HN 0.044 nan 8.150 nan 0.000 0.516 249 S N -0.410 115.280 115.700 -0.017 0.000 2.602 249 S HA 0.084 4.512 4.470 -0.071 0.000 0.240 249 S C 1.278 175.865 174.600 -0.021 0.000 0.992 249 S CA 0.010 58.203 58.200 -0.012 0.000 0.971 249 S CB 0.192 63.384 63.200 -0.012 0.000 0.855 249 S HN 0.731 nan 8.310 nan 0.000 0.481 250 E N 2.476 122.662 120.200 -0.023 0.000 2.065 250 E HA -0.260 4.048 4.350 -0.071 0.000 0.201 250 E C 1.418 178.059 176.600 0.068 0.000 1.016 250 E CA 1.572 57.949 56.400 -0.037 0.000 0.818 250 E CB -0.037 29.673 29.700 0.017 0.000 0.749 250 E HN 0.574 nan 8.360 nan 0.000 0.453 251 E N -0.030 120.257 120.200 0.145 0.000 2.204 251 E HA -0.177 4.131 4.350 -0.071 0.000 0.194 251 E C 2.143 178.826 176.600 0.139 0.000 0.989 251 E CA 0.688 57.211 56.400 0.206 0.000 0.824 251 E CB -0.056 29.713 29.700 0.116 0.000 0.756 251 E HN 0.251 nan 8.360 nan 0.000 0.477 252 L N 0.853 122.115 121.223 0.065 0.000 2.027 252 L HA -0.142 4.155 4.340 -0.071 0.000 0.206 252 L C 2.015 178.899 176.870 0.023 0.000 1.074 252 L CA 1.485 56.346 54.840 0.035 0.000 0.745 252 L CB -0.277 41.790 42.059 0.014 0.000 0.898 252 L HN 0.079 nan 8.230 nan 0.000 0.433 253 L N -1.625 119.589 121.223 -0.016 0.000 2.012 253 L HA -0.233 4.065 4.340 -0.071 0.000 0.210 253 L C 2.466 179.315 176.870 -0.036 0.000 1.073 253 L CA 1.312 56.110 54.840 -0.070 0.000 0.748 253 L CB -0.765 41.195 42.059 -0.165 0.000 0.891 253 L HN 0.196 nan 8.230 nan 0.000 0.431 254 F N 0.220 120.157 119.950 -0.021 0.000 2.046 254 F HA -0.220 4.264 4.527 -0.071 0.000 0.297 254 F C 2.900 178.660 175.800 -0.066 0.000 1.123 254 F CA 1.560 59.545 58.000 -0.025 0.000 1.199 254 F CB -0.627 38.364 39.000 -0.015 0.000 0.972 254 F HN -0.043 nan 8.300 nan 0.000 0.474 255 R N 0.373 120.965 120.500 0.153 0.000 2.083 255 R HA -0.200 4.097 4.340 -0.071 0.000 0.237 255 R C 1.939 178.197 176.300 -0.070 0.000 1.137 255 R CA 1.887 57.994 56.100 0.011 0.000 0.951 255 R CB -0.418 29.894 30.300 0.020 0.000 0.851 255 R HN 0.237 nan 8.270 nan 0.000 0.434 256 N N 0.854 119.536 118.700 -0.031 0.000 2.244 256 N HA -0.160 4.537 4.740 -0.071 0.000 0.183 256 N C 1.595 177.067 175.510 -0.065 0.000 1.016 256 N CA 0.715 53.736 53.050 -0.050 0.000 0.866 256 N CB -0.316 38.154 38.487 -0.027 0.000 0.980 256 N HN 0.158 nan 8.380 nan 0.000 0.430 257 L N 1.187 122.389 121.223 -0.035 0.000 2.017 257 L HA 0.005 4.303 4.340 -0.071 0.000 0.208 257 L C 1.863 178.699 176.870 -0.056 0.000 1.073 257 L CA 1.310 56.155 54.840 0.008 0.000 0.745 257 L CB -0.513 41.599 42.059 0.088 0.000 0.894 257 L HN 0.094 nan 8.230 nan 0.000 0.432 258 I N -1.043 119.351 120.570 -0.293 0.000 2.264 258 I HA -0.331 3.797 4.170 -0.071 0.000 0.248 258 I C 2.262 178.081 176.117 -0.497 0.000 1.111 258 I CA 1.312 62.100 61.300 -0.852 0.000 1.382 258 I CB -0.359 37.066 38.000 -0.958 0.000 1.060 258 I HN 0.273 nan 8.210 nan 0.000 0.418 259 L N 0.037 121.063 121.223 -0.328 0.000 2.240 259 L HA -0.084 4.213 4.340 -0.071 0.000 0.211 259 L C 2.295 179.111 176.870 -0.090 0.000 1.106 259 L CA 0.773 55.476 54.840 -0.227 0.000 0.793 259 L CB -0.361 41.578 42.059 -0.200 0.000 0.927 259 L HN 0.268 nan 8.230 nan 0.000 0.446 260 V N -5.615 114.265 119.914 -0.057 0.000 3.621 260 V HA 0.156 4.233 4.120 -0.071 0.000 0.263 260 V C 0.758 176.850 176.094 -0.003 0.000 1.272 260 V CA -0.007 62.274 62.300 -0.033 0.000 1.080 260 V CB 0.062 31.838 31.823 -0.078 0.000 0.816 260 V HN 0.111 nan 8.190 nan 0.000 0.451 261 D N 1.245 121.692 120.400 0.078 0.000 2.551 261 D HA 0.169 4.766 4.640 -0.071 0.000 0.223 261 D C 1.077 177.467 176.300 0.150 0.000 1.144 261 D CA -0.058 54.023 54.000 0.134 0.000 1.025 261 D CB 0.618 41.571 40.800 0.254 0.000 1.085 261 D HN 0.187 nan 8.370 nan 0.000 0.506 262 L N 4.405 125.655 121.223 0.045 0.000 1.990 262 L HA -0.110 4.188 4.340 -0.071 0.000 0.213 262 L C -0.520 176.331 176.870 -0.032 0.000 1.072 262 L CA 1.864 56.701 54.840 -0.004 0.000 0.755 262 L CB -1.771 40.246 42.059 -0.070 0.000 0.889 262 L HN 0.357 nan 8.230 nan 0.000 0.432 263 P HA -0.122 nan 4.420 nan 0.000 0.215 263 P C 1.671 178.910 177.300 -0.101 0.000 1.153 263 P CA 1.653 64.715 63.100 -0.063 0.000 0.853 263 P CB -0.116 31.553 31.700 -0.052 0.000 0.788 264 T N -2.017 112.441 114.554 -0.160 0.000 2.777 264 T HA -0.127 4.181 4.350 -0.071 0.000 0.266 264 T C 0.982 175.370 174.700 -0.520 0.000 1.040 264 T CA 1.415 63.286 62.100 -0.381 0.000 1.141 264 T CB -0.769 67.750 68.868 -0.582 0.000 0.868 264 T HN 0.161 nan 8.240 nan 0.000 0.444 265 Y N 0.409 120.652 120.300 -0.095 0.000 2.485 265 Y HA 0.217 4.724 4.550 -0.072 0.000 0.260 265 Y C 2.407 178.088 175.900 -0.364 0.000 1.173 265 Y CA -1.050 56.928 58.100 -0.204 0.000 1.252 265 Y CB -0.900 37.486 38.460 -0.124 0.000 1.123 265 Y HN 0.407 nan 8.280 nan 0.000 0.524 266 C N -2.785 116.428 119.300 -0.145 0.000 2.422 266 C HA -0.098 4.320 4.460 -0.071 0.000 0.279 266 C C 2.217 177.037 174.990 -0.283 0.000 1.305 266 C CA 0.516 59.425 59.018 -0.181 0.000 1.757 266 C CB -1.359 26.344 27.740 -0.062 0.000 1.962 266 C HN 0.332 nan 8.230 nan 0.000 0.499 267 V N 1.957 121.707 119.914 -0.273 0.000 2.358 267 V HA -0.153 3.925 4.120 -0.071 0.000 0.246 267 V C 2.527 178.422 176.094 -0.332 0.000 1.047 267 V CA 2.501 64.578 62.300 -0.371 0.000 1.035 267 V CB -0.701 30.976 31.823 -0.244 0.000 0.658 267 V HN 0.473 nan 8.190 nan 0.000 0.452 268 D N 0.463 120.669 120.400 -0.322 0.000 2.149 268 D HA -0.063 4.534 4.640 -0.071 0.000 0.201 268 D C 2.239 178.196 176.300 -0.571 0.000 0.972 268 D CA 1.502 55.306 54.000 -0.327 0.000 0.835 268 D CB -0.240 40.435 40.800 -0.208 0.000 0.966 268 D HN 0.423 nan 8.370 nan 0.000 0.476 269 A N 0.665 122.934 122.820 -0.918 0.000 1.933 269 A HA -0.123 4.154 4.320 -0.071 0.000 0.218 269 A C 2.309 179.705 177.584 -0.312 0.000 1.175 269 A CA 0.906 52.460 52.037 -0.806 0.000 0.628 269 A CB -0.573 18.036 19.000 -0.652 0.000 0.814 269 A HN 0.205 nan 8.150 nan 0.000 0.444 270 I N -0.713 119.673 120.570 -0.306 0.000 2.480 270 I HA -0.108 4.019 4.170 -0.071 0.000 0.251 270 I C 2.691 178.706 176.117 -0.170 0.000 1.124 270 I CA 0.819 61.976 61.300 -0.238 0.000 1.444 270 I CB -0.189 37.629 38.000 -0.304 0.000 1.098 270 I HN 0.302 nan 8.210 nan 0.000 0.428 271 A N 0.826 123.542 122.820 -0.173 0.000 2.168 271 A HA 0.079 4.357 4.320 -0.071 0.000 0.215 271 A C 2.441 180.003 177.584 -0.037 0.000 1.152 271 A CA 1.185 53.164 52.037 -0.098 0.000 0.716 271 A CB -0.512 18.431 19.000 -0.095 0.000 0.794 271 A HN 0.395 nan 8.150 nan 0.000 0.465 272 A N 0.011 122.821 122.820 -0.017 0.000 2.019 272 A HA 0.015 4.293 4.320 -0.071 0.000 0.219 272 A C 1.931 179.534 177.584 0.032 0.000 1.164 272 A CA 1.754 53.829 52.037 0.063 0.000 0.644 272 A CB -0.758 18.344 19.000 0.171 0.000 0.805 272 A HN 1.150 nan 8.150 nan 0.000 0.449 273 V N -4.183 115.731 119.914 0.001 0.000 3.596 273 V HA 0.582 4.659 4.120 -0.071 0.000 0.289 273 V C 0.695 176.786 176.094 -0.006 0.000 1.336 273 V CA 0.208 62.507 62.300 -0.002 0.000 1.137 273 V CB -0.977 30.838 31.823 -0.013 0.000 0.966 273 V HN 1.435 nan 8.190 nan 0.000 0.428 274 G N -0.438 108.357 108.800 -0.009 0.000 2.435 274 G HA2 0.022 3.939 3.960 -0.071 0.000 0.603 274 G HA3 0.022 3.939 3.960 -0.071 0.000 0.603 274 G C -0.352 174.542 174.900 -0.011 0.000 1.496 274 G CA -0.006 45.091 45.100 -0.005 0.000 0.896 274 G HN -0.054 nan 8.290 nan 0.000 0.657 275 Q N 0.248 120.045 119.800 -0.005 0.000 2.119 275 Q HA -0.058 4.239 4.340 -0.071 0.000 0.201 275 Q C 1.968 177.972 176.000 0.008 0.000 0.972 275 Q CA 2.032 57.832 55.803 -0.006 0.000 0.847 275 Q CB 0.035 28.772 28.738 -0.001 0.000 0.903 275 Q HN 0.790 nan 8.270 nan 0.000 0.433 276 D N -0.947 119.464 120.400 0.017 0.000 2.317 276 D HA -0.061 4.537 4.640 -0.071 0.000 0.211 276 D C 1.727 178.055 176.300 0.046 0.000 0.966 276 D CA 0.204 54.223 54.000 0.032 0.000 0.876 276 D CB 0.469 41.288 40.800 0.032 0.000 0.927 276 D HN -0.042 nan 8.370 nan 0.000 0.519 277 V N 0.512 120.446 119.914 0.033 0.000 2.427 277 V HA -0.153 3.925 4.120 -0.071 0.000 0.248 277 V C 2.238 178.369 176.094 0.062 0.000 1.051 277 V CA 1.028 63.353 62.300 0.041 0.000 1.048 277 V CB -0.316 31.510 31.823 0.005 0.000 0.666 277 V HN 0.311 nan 8.190 nan 0.000 0.456 278 L N 0.269 121.508 121.223 0.027 0.000 2.072 278 L HA -0.103 4.195 4.340 -0.071 0.000 0.205 278 L C 2.025 178.957 176.870 0.103 0.000 1.079 278 L CA 1.991 56.849 54.840 0.029 0.000 0.752 278 L CB -0.806 41.214 42.059 -0.065 0.000 0.906 278 L HN 0.265 nan 8.230 nan 0.000 0.436 279 D N -0.359 120.086 120.400 0.074 0.000 2.178 279 D HA -0.201 4.397 4.640 -0.071 0.000 0.202 279 D C 2.066 178.430 176.300 0.106 0.000 0.974 279 D CA 1.085 55.134 54.000 0.082 0.000 0.841 279 D CB -0.004 40.829 40.800 0.055 0.000 0.953 279 D HN 0.417 nan 8.370 nan 0.000 0.478 280 K N -0.373 120.103 120.400 0.126 0.000 2.062 280 K HA -0.123 4.154 4.320 -0.071 0.000 0.205 280 K C 2.031 178.756 176.600 0.209 0.000 1.051 280 K CA 0.510 56.888 56.287 0.151 0.000 0.941 280 K CB -0.172 32.419 32.500 0.152 0.000 0.719 280 K HN -0.023 nan 8.250 nan 0.000 0.440 281 F N 2.001 121.981 119.950 0.050 0.000 2.134 281 F HA -0.153 4.329 4.527 -0.074 0.000 0.299 281 F C 2.012 177.822 175.800 0.017 0.000 1.097 281 F CA 1.682 59.682 58.000 0.000 0.000 1.264 281 F CB -0.612 38.375 39.000 -0.022 0.000 1.001 281 F HN 0.002 nan 8.300 nan 0.000 0.479 282 T N -0.167 114.446 114.554 0.097 0.000 2.746 282 T HA -0.203 4.104 4.350 -0.071 0.000 0.267 282 T C 1.921 176.590 174.700 -0.052 0.000 1.039 282 T CA 1.642 63.756 62.100 0.023 0.000 1.142 282 T CB -0.235 68.727 68.868 0.157 0.000 0.866 282 T HN 0.009 nan 8.240 nan 0.000 0.444 283 K N 1.286 121.694 120.400 0.013 0.000 2.032 283 K HA -0.113 4.165 4.320 -0.071 0.000 0.209 283 K C 1.942 178.548 176.600 0.010 0.000 1.048 283 K CA 1.472 57.773 56.287 0.023 0.000 0.927 283 K CB -0.443 32.093 32.500 0.059 0.000 0.712 283 K HN 0.187 nan 8.250 nan 0.000 0.441 284 D N 0.029 120.443 120.400 0.023 0.000 2.117 284 D HA -0.139 4.459 4.640 -0.071 0.000 0.197 284 D C 1.804 178.089 176.300 -0.024 0.000 0.987 284 D CA 0.924 54.975 54.000 0.086 0.000 0.829 284 D CB -0.086 40.890 40.800 0.293 0.000 0.961 284 D HN 0.145 nan 8.370 nan 0.000 0.460 285 I N 0.628 121.022 120.570 -0.293 0.000 2.252 285 I HA -0.152 3.975 4.170 -0.071 0.000 0.245 285 I C 2.540 178.564 176.117 -0.156 0.000 1.102 285 I CA 0.670 61.762 61.300 -0.346 0.000 1.385 285 I CB -1.048 36.563 38.000 -0.648 0.000 1.064 285 I HN 0.044 nan 8.210 nan 0.000 0.414 286 L N 0.343 121.490 121.223 -0.126 0.000 2.083 286 L HA -0.209 4.089 4.340 -0.071 0.000 0.209 286 L C 2.569 179.434 176.870 -0.009 0.000 1.083 286 L CA 1.361 56.166 54.840 -0.058 0.000 0.752 286 L CB -0.506 41.529 42.059 -0.040 0.000 0.899 286 L HN 0.294 nan 8.230 nan 0.000 0.433 287 E N 0.675 120.881 120.200 0.009 0.000 2.110 287 E HA -0.221 4.087 4.350 -0.071 0.000 0.193 287 E C 2.292 178.926 176.600 0.057 0.000 0.988 287 E CA 1.058 57.480 56.400 0.038 0.000 0.804 287 E CB 0.008 29.740 29.700 0.055 0.000 0.745 287 E HN 0.460 nan 8.360 nan 0.000 0.458 288 I N 0.691 121.304 120.570 0.072 0.000 2.252 288 I HA -0.211 3.917 4.170 -0.071 0.000 0.245 288 I C 2.270 178.452 176.117 0.107 0.000 1.102 288 I CA 1.032 62.395 61.300 0.106 0.000 1.385 288 I CB -0.149 37.935 38.000 0.140 0.000 1.064 288 I HN 0.151 nan 8.210 nan 0.000 0.414 289 A N -0.209 122.662 122.820 0.085 0.000 2.235 289 A HA 0.004 4.282 4.320 -0.071 0.000 0.208 289 A C 0.636 178.243 177.584 0.039 0.000 1.172 289 A CA 0.199 52.293 52.037 0.095 0.000 0.786 289 A CB -0.379 18.667 19.000 0.077 0.000 0.804 289 A HN 0.532 nan 8.150 nan 0.000 0.479 290 E N 0.000 120.223 120.200 0.038 0.000 2.725 290 E HA 0.000 4.307 4.350 -0.071 0.000 0.291 290 E CA 0.000 56.414 56.400 0.024 0.000 0.976 290 E CB 0.000 29.713 29.700 0.022 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440