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 2uyh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSIQGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGSGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 I N -1.544 118.952 120.570 -0.123 0.000 3.100 2 I HA 0.734 4.904 4.170 -0.001 0.000 0.312 2 I C -0.578 175.486 176.117 -0.088 0.000 1.063 2 I CA -0.627 60.617 61.300 -0.094 0.000 1.031 2 I CB 1.948 39.881 38.000 -0.111 0.000 1.243 2 I HN 0.918 nan 8.210 nan 0.000 0.483 3 E N 2.184 122.348 120.200 -0.060 0.000 2.277 3 E HA 0.372 4.722 4.350 -0.001 0.000 0.274 3 E C -1.349 175.227 176.600 -0.041 0.000 1.022 3 E CA -0.770 55.606 56.400 -0.040 0.000 0.853 3 E CB 1.446 31.134 29.700 -0.022 0.000 1.086 3 E HN 0.497 nan 8.360 nan 0.000 0.397 4 I N 5.242 125.807 120.570 -0.010 0.000 2.405 4 I HA 0.130 4.300 4.170 -0.001 0.000 0.280 4 I C 0.910 177.063 176.117 0.060 0.000 1.027 4 I CA -0.303 61.015 61.300 0.030 0.000 1.161 4 I CB 1.083 39.133 38.000 0.084 0.000 1.300 4 I HN 0.654 nan 8.210 nan 0.000 0.463 5 K N 2.435 122.867 120.400 0.053 0.000 2.057 5 K HA -0.046 4.274 4.320 -0.001 0.000 0.206 5 K C -0.200 176.455 176.600 0.091 0.000 1.050 5 K CA 0.916 57.237 56.287 0.057 0.000 0.935 5 K CB 0.231 32.753 32.500 0.036 0.000 0.715 5 K HN 0.508 nan 8.250 nan 0.000 0.439 6 D N 2.322 122.819 120.400 0.162 0.000 2.411 6 D HA 0.063 4.702 4.640 -0.001 0.000 0.225 6 D C -0.400 175.990 176.300 0.149 0.000 1.156 6 D CA -0.001 54.099 54.000 0.167 0.000 0.874 6 D CB 1.007 41.948 40.800 0.235 0.000 1.034 6 D HN -0.192 nan 8.370 nan 0.000 0.502 7 K N 2.992 123.436 120.400 0.073 0.000 2.083 7 K HA 0.025 4.345 4.320 -0.001 0.000 0.246 7 K C 1.255 177.844 176.600 -0.018 0.000 1.160 7 K CA -0.137 56.175 56.287 0.041 0.000 1.060 7 K CB 0.540 33.065 32.500 0.041 0.000 1.417 7 K HN 0.324 nan 8.250 nan 0.000 0.329 8 Q N 0.648 120.384 119.800 -0.107 0.000 2.226 8 Q HA -0.082 4.257 4.340 -0.001 0.000 0.204 8 Q C 1.289 177.233 176.000 -0.093 0.000 0.975 8 Q CA 1.098 56.788 55.803 -0.188 0.000 0.866 8 Q CB 0.130 28.595 28.738 -0.455 0.000 0.915 8 Q HN 0.512 nan 8.270 nan 0.000 0.440 9 L N 0.793 121.985 121.223 -0.051 0.000 2.628 9 L HA 0.116 4.456 4.340 -0.001 0.000 0.229 9 L C 0.352 177.238 176.870 0.027 0.000 1.137 9 L CA -0.241 54.593 54.840 -0.010 0.000 0.909 9 L CB -0.012 42.038 42.059 -0.015 0.000 1.137 9 L HN -0.086 nan 8.230 nan 0.000 0.470 10 T N 0.674 115.241 114.554 0.023 0.000 2.934 10 T HA 0.224 4.574 4.350 -0.001 0.000 0.306 10 T C 1.274 176.001 174.700 0.045 0.000 1.042 10 T CA 1.215 63.339 62.100 0.041 0.000 1.145 10 T CB 0.985 69.872 68.868 0.032 0.000 0.982 10 T HN 0.627 nan 8.240 nan 0.000 0.544 11 G N 2.322 111.159 108.800 0.060 0.000 2.241 11 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.244 11 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.244 11 G C 0.082 175.028 174.900 0.076 0.000 0.998 11 G CA -0.337 44.798 45.100 0.058 0.000 0.621 11 G HN 0.662 nan 8.290 nan 0.000 0.519 12 L N 0.957 122.239 121.223 0.097 0.000 2.334 12 L HA 0.649 4.989 4.340 -0.001 0.000 0.277 12 L C 0.899 177.893 176.870 0.206 0.000 1.075 12 L CA -0.837 54.081 54.840 0.130 0.000 0.804 12 L CB 1.185 43.315 42.059 0.118 0.000 1.174 12 L HN 0.119 nan 8.230 nan 0.000 0.438 13 R N 2.485 123.111 120.500 0.209 0.000 2.604 13 R HA 0.704 5.043 4.340 -0.001 0.000 0.287 13 R C -0.985 175.530 176.300 0.359 0.000 0.970 13 R CA -0.466 55.773 56.100 0.232 0.000 0.946 13 R CB 1.738 32.120 30.300 0.137 0.000 1.127 13 R HN 0.466 nan 8.270 nan 0.000 0.473 14 F N 0.262 120.282 119.950 0.117 0.000 2.692 14 F HA 0.701 5.227 4.527 -0.001 0.000 0.320 14 F C -1.067 174.738 175.800 0.008 0.000 1.123 14 F CA -1.710 56.356 58.000 0.110 0.000 0.961 14 F CB 0.988 40.048 39.000 0.099 0.000 1.383 14 F HN 0.417 nan 8.300 nan 0.000 0.483 15 I N -0.739 119.795 120.570 -0.060 0.000 2.730 15 I HA 0.593 4.763 4.170 -0.001 0.000 0.298 15 I C -1.531 174.571 176.117 -0.025 0.000 1.089 15 I CA -0.638 60.541 61.300 -0.201 0.000 1.041 15 I CB 2.194 40.017 38.000 -0.296 0.000 1.235 15 I HN 0.560 nan 8.210 nan 0.000 0.423 16 D N 6.154 126.496 120.400 -0.097 0.000 2.557 16 D HA 0.404 5.044 4.640 -0.001 0.000 0.236 16 D C -0.420 175.794 176.300 -0.143 0.000 1.154 16 D CA -0.160 53.815 54.000 -0.041 0.000 0.985 16 D CB 0.393 41.189 40.800 -0.006 0.000 1.010 16 D HN 0.495 nan 8.370 nan 0.000 0.516 17 L N 2.489 123.642 121.223 -0.116 0.000 2.397 17 L HA 0.195 4.534 4.340 -0.001 0.000 0.271 17 L C 0.576 177.413 176.870 -0.056 0.000 1.148 17 L CA -0.600 54.131 54.840 -0.181 0.000 0.825 17 L CB 0.249 42.264 42.059 -0.074 0.000 1.117 17 L HN 0.376 nan 8.230 nan 0.000 0.456 18 F N 0.777 120.660 119.950 -0.111 0.000 3.093 18 F HA -0.321 4.206 4.527 -0.001 0.000 0.287 18 F C 1.717 177.501 175.800 -0.026 0.000 0.882 18 F CA 0.502 58.462 58.000 -0.068 0.000 1.063 18 F CB -1.971 37.015 39.000 -0.023 0.000 1.097 18 F HN 0.667 nan 8.300 nan 0.000 0.604 19 A N 0.090 122.889 122.820 -0.035 0.000 1.935 19 A HA -0.012 4.308 4.320 -0.001 0.000 0.224 19 A C 2.758 180.463 177.584 0.202 0.000 1.324 19 A CA 3.320 55.370 52.037 0.023 0.000 0.686 19 A CB -1.283 17.524 19.000 -0.322 0.000 0.837 19 A HN 2.147 nan 8.150 nan 0.000 0.481 20 G N -1.795 107.105 108.800 0.167 0.000 2.596 20 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.304 20 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.304 20 G C 0.860 175.954 174.900 0.323 0.000 1.189 20 G CA 0.612 45.840 45.100 0.214 0.000 0.986 20 G HN 0.960 nan 8.290 nan 0.000 0.548 21 L N 2.041 123.435 121.223 0.285 0.000 2.418 21 L HA 0.397 4.737 4.340 -0.001 0.000 0.218 21 L C 2.239 179.457 176.870 0.580 0.000 1.125 21 L CA 1.202 56.243 54.840 0.336 0.000 0.835 21 L CB -0.112 41.933 42.059 -0.023 0.000 0.953 21 L HN 1.978 nan 8.230 nan 0.000 0.454 22 G N -0.995 108.118 108.800 0.522 0.000 2.135 22 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.183 22 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.183 22 G C 0.858 175.944 174.900 0.310 0.000 1.004 22 G CA 0.049 45.394 45.100 0.409 0.000 0.677 22 G HN 0.388 nan 8.290 nan 0.000 0.512 23 G N 0.297 109.277 108.800 0.300 0.000 2.476 23 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.218 23 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.218 23 G C 1.467 176.326 174.900 -0.067 0.000 1.164 23 G CA 1.663 46.804 45.100 0.068 0.000 0.768 23 G HN 0.503 nan 8.290 nan 0.000 0.560 24 F N 0.450 120.392 119.950 -0.013 0.000 2.186 24 F HA 0.086 4.612 4.527 -0.001 0.000 0.299 24 F C 2.740 178.512 175.800 -0.046 0.000 1.090 24 F CA 1.372 59.316 58.000 -0.092 0.000 1.307 24 F CB -0.159 38.779 39.000 -0.103 0.000 1.019 24 F HN 0.021 nan 8.300 nan 0.000 0.489 25 R N 0.694 121.338 120.500 0.241 0.000 2.073 25 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 25 R C 2.201 178.580 176.300 0.132 0.000 1.134 25 R CA 1.391 57.632 56.100 0.235 0.000 0.952 25 R CB -0.543 29.698 30.300 -0.098 0.000 0.850 25 R HN 0.295 nan 8.270 nan 0.000 0.433 26 L N 0.320 121.611 121.223 0.114 0.000 1.989 26 L HA -0.208 4.132 4.340 -0.001 0.000 0.211 26 L C 2.766 179.622 176.870 -0.022 0.000 1.071 26 L CA 1.600 56.494 54.840 0.089 0.000 0.749 26 L CB -0.714 41.341 42.059 -0.008 0.000 0.890 26 L HN 0.358 nan 8.230 nan 0.000 0.431 27 A N -0.115 122.642 122.820 -0.106 0.000 1.902 27 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 27 A C 2.210 179.731 177.584 -0.106 0.000 1.181 27 A CA 1.451 53.403 52.037 -0.141 0.000 0.623 27 A CB -0.583 18.286 19.000 -0.218 0.000 0.818 27 A HN 0.360 nan 8.150 nan 0.000 0.443 28 L N -0.896 120.232 121.223 -0.159 0.000 2.131 28 L HA -0.092 4.248 4.340 -0.001 0.000 0.206 28 L C 2.365 179.150 176.870 -0.142 0.000 1.087 28 L CA 1.260 55.934 54.840 -0.276 0.000 0.767 28 L CB -0.909 40.633 42.059 -0.861 0.000 0.917 28 L HN 0.514 nan 8.230 nan 0.000 0.441 29 E N 0.258 120.453 120.200 -0.007 0.000 2.268 29 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 29 E C 2.139 178.781 176.600 0.069 0.000 0.995 29 E CA 1.303 57.771 56.400 0.113 0.000 0.836 29 E CB 0.084 29.899 29.700 0.192 0.000 0.763 29 E HN 0.484 nan 8.360 nan 0.000 0.491 30 S N -0.413 115.304 115.700 0.029 0.000 2.489 30 S HA -0.055 4.414 4.470 -0.001 0.000 0.228 30 S C 1.823 176.440 174.600 0.029 0.000 0.995 30 S CA 0.276 58.489 58.200 0.021 0.000 0.934 30 S CB -0.046 63.144 63.200 -0.016 0.000 0.771 30 S HN 0.221 nan 8.310 nan 0.000 0.522 31 C N 1.051 120.365 119.300 0.023 0.000 2.906 31 C HA 0.674 5.134 4.460 -0.001 0.000 0.274 31 C C 2.012 177.021 174.990 0.031 0.000 1.257 31 C CA -0.182 58.858 59.018 0.036 0.000 1.695 31 C CB -0.893 26.857 27.740 0.017 0.000 1.958 31 C HN 0.840 nan 8.230 nan 0.000 0.619 32 G N 0.651 109.480 108.800 0.047 0.000 2.213 32 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.226 32 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.226 32 G C 0.285 175.242 174.900 0.096 0.000 0.992 32 G CA 0.162 45.300 45.100 0.064 0.000 0.632 32 G HN 0.848 nan 8.290 nan 0.000 0.511 33 A N 0.098 122.978 122.820 0.100 0.000 2.429 33 A HA 0.573 4.893 4.320 -0.001 0.000 0.242 33 A C 0.451 178.262 177.584 0.378 0.000 1.088 33 A CA 1.045 53.207 52.037 0.209 0.000 0.784 33 A CB 0.389 19.435 19.000 0.077 0.000 1.038 33 A HN 0.896 nan 8.150 nan 0.000 0.501 34 E N 0.237 120.687 120.200 0.416 0.000 2.176 34 E HA 0.391 4.740 4.350 -0.001 0.000 0.267 34 E C -1.208 175.371 176.600 -0.034 0.000 0.893 34 E CA -0.685 55.855 56.400 0.233 0.000 0.761 34 E CB 1.388 31.159 29.700 0.118 0.000 1.133 34 E HN 0.719 nan 8.360 nan 0.000 0.409 35 C N 5.510 124.600 119.300 -0.349 0.000 2.394 35 C HA 0.302 4.762 4.460 -0.001 0.000 0.362 35 C C 1.374 176.122 174.990 -0.402 0.000 1.268 35 C CA -0.244 58.218 59.018 -0.928 0.000 1.828 35 C CB -0.680 26.603 27.740 -0.760 0.000 2.442 35 C HN 0.685 nan 8.230 nan 0.000 0.549 36 V N 3.929 123.638 119.914 -0.342 0.000 3.578 36 V HA 0.387 4.506 4.120 -0.001 0.000 0.290 36 V C -0.142 175.938 176.094 -0.024 0.000 1.376 36 V CA 0.144 62.372 62.300 -0.121 0.000 1.083 36 V CB -0.959 30.837 31.823 -0.046 0.000 0.911 36 V HN 0.854 nan 8.190 nan 0.000 0.433 37 Y N 0.567 120.703 120.300 -0.273 0.000 2.573 37 Y HA 0.620 5.170 4.550 -0.001 0.000 0.328 37 Y C -0.965 174.782 175.900 -0.255 0.000 1.170 37 Y CA -0.235 57.727 58.100 -0.230 0.000 1.078 37 Y CB 1.665 39.986 38.460 -0.231 0.000 1.341 37 Y HN 0.223 nan 8.280 nan 0.000 0.459 38 S N 5.235 120.311 115.700 -1.041 0.000 2.540 38 S HA 0.602 5.071 4.470 -0.001 0.000 0.275 38 S C -2.028 171.898 174.600 -1.122 0.000 1.123 38 S CA -0.869 56.825 58.200 -0.845 0.000 0.907 38 S CB 2.146 64.990 63.200 -0.593 0.000 1.081 38 S HN 0.786 nan 8.310 nan 0.000 0.476 39 N N 1.032 119.274 118.700 -0.763 0.000 2.371 39 N HA 0.499 5.238 4.740 -0.001 0.000 0.291 39 N C -1.888 173.344 175.510 -0.462 0.000 1.053 39 N CA -0.065 52.636 53.050 -0.581 0.000 0.870 39 N CB 2.201 40.445 38.487 -0.406 0.000 1.503 39 N HN 0.889 nan 8.380 nan 0.000 0.485 40 E N 3.447 123.446 120.200 -0.335 0.000 2.397 40 E HA 0.208 4.558 4.350 -0.001 0.000 0.293 40 E C -0.429 176.191 176.600 0.033 0.000 0.930 40 E CA -0.665 55.634 56.400 -0.169 0.000 0.793 40 E CB 0.068 29.667 29.700 -0.168 0.000 1.259 40 E HN 0.513 nan 8.360 nan 0.000 0.406 41 W N 3.375 124.619 121.300 -0.094 0.000 3.114 41 W HA 0.383 5.043 4.660 -0.001 0.000 0.279 41 W C -0.073 176.425 176.519 -0.036 0.000 1.277 41 W CA -0.056 57.252 57.345 -0.061 0.000 1.630 41 W CB -0.869 28.574 29.460 -0.029 0.000 1.087 41 W HN 0.535 nan 8.180 nan 0.000 0.637 42 D N 2.287 122.885 120.400 0.331 0.000 2.425 42 D HA 0.004 4.644 4.640 -0.001 0.000 0.247 42 D C 1.559 177.848 176.300 -0.018 0.000 1.147 42 D CA 0.389 54.427 54.000 0.063 0.000 0.879 42 D CB 1.397 42.294 40.800 0.162 0.000 1.179 42 D HN -0.016 nan 8.370 nan 0.000 0.456 43 K N 2.849 123.150 120.400 -0.165 0.000 1.969 43 K HA -0.244 4.075 4.320 -0.001 0.000 0.216 43 K C 1.421 177.867 176.600 -0.258 0.000 1.048 43 K CA 1.390 57.495 56.287 -0.304 0.000 0.948 43 K CB -0.297 31.832 32.500 -0.617 0.000 0.726 43 K HN 0.587 nan 8.250 nan 0.000 0.442 44 Y N 0.551 120.842 120.300 -0.015 0.000 2.193 44 Y HA -0.225 4.324 4.550 -0.001 0.000 0.285 44 Y C 2.398 178.288 175.900 -0.017 0.000 1.166 44 Y CA 1.310 59.369 58.100 -0.068 0.000 1.181 44 Y CB -0.788 37.476 38.460 -0.327 0.000 0.976 44 Y HN 0.281 nan 8.280 nan 0.000 0.520 45 A N -0.118 122.778 122.820 0.126 0.000 1.898 45 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 45 A C 2.143 179.845 177.584 0.197 0.000 1.181 45 A CA 1.580 53.707 52.037 0.149 0.000 0.620 45 A CB -0.688 18.393 19.000 0.135 0.000 0.819 45 A HN 0.526 nan 8.150 nan 0.000 0.442 46 Q N -0.383 119.490 119.800 0.122 0.000 2.135 46 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 46 Q C 1.942 178.045 176.000 0.173 0.000 0.981 46 Q CA 1.699 57.565 55.803 0.105 0.000 0.856 46 Q CB -0.175 28.574 28.738 0.018 0.000 0.902 46 Q HN 0.782 nan 8.270 nan 0.000 0.425 47 E N -0.101 120.202 120.200 0.173 0.000 2.047 47 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 47 E C 2.087 178.797 176.600 0.184 0.000 0.987 47 E CA 1.240 57.744 56.400 0.174 0.000 0.799 47 E CB -0.117 29.727 29.700 0.239 0.000 0.752 47 E HN 0.140 nan 8.360 nan 0.000 0.449 48 V N 0.405 120.495 119.914 0.293 0.000 2.667 48 V HA -0.219 3.900 4.120 -0.001 0.000 0.252 48 V C 1.859 178.062 176.094 0.180 0.000 1.065 48 V CA 1.405 63.827 62.300 0.202 0.000 1.083 48 V CB -0.363 31.628 31.823 0.280 0.000 0.692 48 V HN 0.273 nan 8.190 nan 0.000 0.468 49 Y N 1.501 121.912 120.300 0.186 0.000 2.092 49 Y HA -0.234 4.316 4.550 -0.001 0.000 0.282 49 Y C 2.603 178.638 175.900 0.224 0.000 1.126 49 Y CA 2.603 60.883 58.100 0.301 0.000 1.111 49 Y CB -0.383 38.221 38.460 0.241 0.000 0.987 49 Y HN 0.465 nan 8.280 nan 0.000 0.489 50 E N 0.028 120.447 120.200 0.364 0.000 2.114 50 E HA -0.356 3.994 4.350 -0.001 0.000 0.199 50 E C 2.293 178.917 176.600 0.040 0.000 1.008 50 E CA 2.098 58.618 56.400 0.201 0.000 0.810 50 E CB -0.437 29.345 29.700 0.137 0.000 0.739 50 E HN 0.594 nan 8.360 nan 0.000 0.456 51 M N -0.039 119.550 119.600 -0.018 0.000 2.346 51 M HA -0.131 4.349 4.480 -0.001 0.000 0.263 51 M C 1.050 177.189 176.300 -0.269 0.000 1.064 51 M CA 1.319 56.542 55.300 -0.127 0.000 1.083 51 M CB 0.151 32.669 32.600 -0.138 0.000 1.399 51 M HN 0.138 nan 8.290 nan 0.000 0.435 52 N N -1.771 116.685 118.700 -0.407 0.000 2.210 52 N HA 0.113 4.853 4.740 -0.001 0.000 0.203 52 N C 0.018 174.956 175.510 -0.953 0.000 1.175 52 N CA 0.439 53.018 53.050 -0.784 0.000 0.894 52 N CB 0.791 38.545 38.487 -1.223 0.000 1.041 52 N HN 0.287 nan 8.380 nan 0.000 0.506 53 F N -0.612 119.223 119.950 -0.191 0.000 2.856 53 F HA 0.341 4.868 4.527 -0.001 0.000 0.338 53 F C 1.615 177.383 175.800 -0.052 0.000 1.100 53 F CA 0.204 58.114 58.000 -0.150 0.000 1.150 53 F CB 0.750 39.568 39.000 -0.304 0.000 1.101 53 F HN -0.019 nan 8.300 nan 0.000 0.548 54 G N 1.192 110.049 108.800 0.094 0.000 4.933 54 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.285 54 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.285 54 G C 0.339 175.314 174.900 0.125 0.000 1.596 54 G CA -0.080 45.069 45.100 0.083 0.000 1.081 54 G HN 0.481 nan 8.290 nan 0.000 0.710 55 E N 1.915 122.203 120.200 0.147 0.000 2.485 55 E HA 0.287 4.637 4.350 -0.001 0.000 0.266 55 E C 0.204 176.913 176.600 0.182 0.000 1.090 55 E CA 0.668 57.147 56.400 0.132 0.000 0.987 55 E CB 0.463 30.226 29.700 0.105 0.000 0.974 55 E HN 0.738 nan 8.360 nan 0.000 0.455 56 K N 2.695 123.144 120.400 0.082 0.000 2.274 56 K HA 0.334 4.653 4.320 -0.001 0.000 0.262 56 K C -2.556 173.993 176.600 -0.085 0.000 0.961 56 K CA -2.379 53.934 56.287 0.043 0.000 0.833 56 K CB 1.228 33.739 32.500 0.018 0.000 1.102 56 K HN 0.289 nan 8.250 nan 0.000 0.436 57 P HA -0.041 nan 4.420 nan 0.000 0.269 57 P C -0.828 176.315 177.300 -0.261 0.000 1.209 57 P CA -0.148 62.716 63.100 -0.394 0.000 0.776 57 P CB 0.672 32.027 31.700 -0.576 0.000 0.876 58 E N 1.021 121.032 120.200 -0.315 0.000 2.409 58 E HA 0.320 4.669 4.350 -0.001 0.000 0.257 58 E C 0.597 177.129 176.600 -0.113 0.000 1.150 58 E CA -0.445 55.860 56.400 -0.159 0.000 0.942 58 E CB 0.254 29.904 29.700 -0.083 0.000 0.979 58 E HN 0.521 nan 8.360 nan 0.000 0.447 59 G N 1.048 109.834 108.800 -0.025 0.000 2.510 59 G HA2 0.025 3.985 3.960 -0.001 0.000 0.280 59 G HA3 0.025 3.985 3.960 -0.001 0.000 0.280 59 G C -0.560 174.355 174.900 0.026 0.000 1.386 59 G CA -0.383 44.746 45.100 0.049 0.000 1.047 59 G HN 0.741 nan 8.290 nan 0.000 0.527 60 D N -0.659 119.828 120.400 0.146 0.000 6.161 60 D HA -0.166 4.473 4.640 -0.001 0.000 0.164 60 D C 1.424 177.653 176.300 -0.118 0.000 1.183 60 D CA 0.079 54.096 54.000 0.028 0.000 0.754 60 D CB 0.107 41.029 40.800 0.204 0.000 1.406 60 D HN 0.200 nan 8.370 nan 0.000 0.807 61 I N 3.927 124.324 120.570 -0.288 0.000 2.454 61 I HA -0.233 3.937 4.170 -0.001 0.000 0.254 61 I C 2.411 178.449 176.117 -0.132 0.000 1.156 61 I CA 1.973 63.124 61.300 -0.248 0.000 1.433 61 I CB -0.262 37.478 38.000 -0.433 0.000 1.082 61 I HN 0.583 nan 8.210 nan 0.000 0.432 62 T N -2.513 111.976 114.554 -0.107 0.000 3.085 62 T HA -0.056 4.294 4.350 -0.001 0.000 0.263 62 T C 1.509 176.201 174.700 -0.014 0.000 1.127 62 T CA 0.696 62.774 62.100 -0.038 0.000 1.103 62 T CB -0.191 68.673 68.868 -0.007 0.000 0.921 62 T HN 0.337 nan 8.240 nan 0.000 0.510 63 Q N 0.476 120.270 119.800 -0.010 0.000 2.247 63 Q HA 0.367 4.706 4.340 -0.001 0.000 0.211 63 Q C 0.015 176.010 176.000 -0.008 0.000 0.861 63 Q CA 0.005 55.812 55.803 0.007 0.000 0.949 63 Q CB 0.928 29.687 28.738 0.034 0.000 1.115 63 Q HN 0.423 nan 8.270 nan 0.000 0.507 64 V N 2.365 122.262 119.914 -0.027 0.000 2.509 64 V HA 0.174 4.294 4.120 -0.001 0.000 0.284 64 V C 0.444 176.506 176.094 -0.053 0.000 1.047 64 V CA -0.755 61.524 62.300 -0.036 0.000 0.952 64 V CB 1.577 33.376 31.823 -0.039 0.000 0.988 64 V HN 0.216 nan 8.190 nan 0.000 0.469 65 N N 3.064 121.731 118.700 -0.055 0.000 2.411 65 N HA 0.058 4.798 4.740 -0.001 0.000 0.259 65 N C 0.846 176.304 175.510 -0.086 0.000 1.103 65 N CA -0.481 52.534 53.050 -0.058 0.000 0.954 65 N CB 1.278 39.738 38.487 -0.046 0.000 1.085 65 N HN 0.685 nan 8.380 nan 0.000 0.485 66 E N 3.343 123.494 120.200 -0.083 0.000 2.208 66 E HA -0.248 4.102 4.350 -0.001 0.000 0.202 66 E C 0.954 177.497 176.600 -0.095 0.000 1.014 66 E CA 1.640 57.983 56.400 -0.095 0.000 0.819 66 E CB 0.009 29.669 29.700 -0.068 0.000 0.735 66 E HN 0.661 nan 8.360 nan 0.000 0.469 67 K N 0.050 120.405 120.400 -0.075 0.000 2.439 67 K HA 0.035 4.355 4.320 -0.001 0.000 0.197 67 K C 1.684 178.236 176.600 -0.081 0.000 1.041 67 K CA 1.277 57.525 56.287 -0.065 0.000 0.970 67 K CB 0.037 32.508 32.500 -0.047 0.000 0.773 67 K HN 0.145 nan 8.250 nan 0.000 0.479 68 T N 1.392 115.882 114.554 -0.107 0.000 2.851 68 T HA 0.009 4.359 4.350 -0.001 0.000 0.262 68 T C 0.811 175.391 174.700 -0.200 0.000 1.043 68 T CA 0.257 62.285 62.100 -0.120 0.000 1.140 68 T CB -0.118 68.684 68.868 -0.109 0.000 0.872 68 T HN -0.022 nan 8.240 nan 0.000 0.446 69 I N 3.366 123.753 120.570 -0.305 0.000 2.828 69 I HA 0.072 4.241 4.170 -0.001 0.000 0.292 69 I C -2.134 173.833 176.117 -0.249 0.000 1.206 69 I CA -1.733 59.272 61.300 -0.492 0.000 1.420 69 I CB -0.210 37.504 38.000 -0.476 0.000 1.368 69 I HN 0.017 nan 8.210 nan 0.000 0.556 70 P HA 0.004 nan 4.420 nan 0.000 0.270 70 P C -0.780 176.567 177.300 0.078 0.000 1.227 70 P CA -0.159 62.908 63.100 -0.055 0.000 0.788 70 P CB 0.411 32.092 31.700 -0.031 0.000 0.926 71 D N 1.630 122.074 120.400 0.075 0.000 2.372 71 D HA 0.125 4.765 4.640 -0.001 0.000 0.243 71 D C 0.275 176.683 176.300 0.181 0.000 1.121 71 D CA 0.850 54.901 54.000 0.084 0.000 0.898 71 D CB 0.312 41.120 40.800 0.013 0.000 1.202 71 D HN 0.587 nan 8.370 nan 0.000 0.428 72 H N -1.246 117.830 119.070 0.011 0.000 2.981 72 H HA 0.237 4.793 4.556 -0.001 0.000 0.327 72 H C -0.686 174.684 175.328 0.069 0.000 1.342 72 H CA -0.662 55.413 56.048 0.045 0.000 1.123 72 H CB 1.146 30.938 29.762 0.051 0.000 1.851 72 H HN 0.184 nan 8.280 nan 0.000 0.531 73 D N 0.465 120.959 120.400 0.156 0.000 2.324 73 D HA 0.237 4.877 4.640 -0.001 0.000 0.212 73 D C 0.546 176.934 176.300 0.147 0.000 0.984 73 D CA 0.770 54.828 54.000 0.097 0.000 0.885 73 D CB 1.607 42.474 40.800 0.113 0.000 0.996 73 D HN 0.352 nan 8.370 nan 0.000 0.505 74 I N 1.497 122.235 120.570 0.281 0.000 2.466 74 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 74 I C -0.827 175.523 176.117 0.389 0.000 1.026 74 I CA -0.773 60.688 61.300 0.268 0.000 1.078 74 I CB 3.137 41.253 38.000 0.192 0.000 1.249 74 I HN -0.200 nan 8.210 nan 0.000 0.429 75 L N 6.200 127.597 121.223 0.289 0.000 2.265 75 L HA 0.511 4.851 4.340 -0.001 0.000 0.289 75 L C -0.927 175.991 176.870 0.081 0.000 1.033 75 L CA -0.179 54.777 54.840 0.193 0.000 0.814 75 L CB 0.736 42.900 42.059 0.175 0.000 1.203 75 L HN 0.692 nan 8.230 nan 0.000 0.423 76 C N 5.090 124.387 119.300 -0.004 0.000 2.281 76 C HA 0.850 5.309 4.460 -0.001 0.000 0.325 76 C C 0.313 175.050 174.990 -0.422 0.000 1.282 76 C CA -0.514 58.308 59.018 -0.327 0.000 1.640 76 C CB 0.316 27.868 27.740 -0.314 0.000 2.288 76 C HN 0.878 nan 8.230 nan 0.000 0.507 77 A N 2.407 124.915 122.820 -0.519 0.000 2.497 77 A HA 0.669 4.989 4.320 -0.001 0.000 0.280 77 A C -0.126 177.368 177.584 -0.150 0.000 1.065 77 A CA -0.166 51.776 52.037 -0.158 0.000 0.781 77 A CB 0.483 19.578 19.000 0.158 0.000 1.289 77 A HN 1.089 nan 8.150 nan 0.000 0.415 78 G N 2.837 111.553 108.800 -0.140 0.000 3.628 78 G HA2 0.517 4.477 3.960 -0.001 0.000 0.328 78 G HA3 0.517 4.477 3.960 -0.001 0.000 0.328 78 G C 0.075 174.860 174.900 -0.191 0.000 1.200 78 G CA -0.498 44.551 45.100 -0.085 0.000 1.364 78 G HN 0.880 nan 8.290 nan 0.000 0.503 79 F N 1.244 120.955 119.950 -0.400 0.000 2.535 79 F HA 0.495 5.021 4.527 -0.001 0.000 0.332 79 F C -1.985 173.604 175.800 -0.350 0.000 1.208 79 F CA -3.160 54.392 58.000 -0.747 0.000 1.330 79 F CB -0.842 37.685 39.000 -0.789 0.000 1.167 79 F HN 0.080 nan 8.300 nan 0.000 0.597 80 P HA -0.023 nan 4.420 nan 0.000 0.270 80 P C 0.267 177.610 177.300 0.072 0.000 1.216 80 P CA 0.575 63.683 63.100 0.013 0.000 0.788 80 P CB 0.266 32.029 31.700 0.106 0.000 0.883 81 C N -2.249 117.113 119.300 0.104 0.000 4.259 81 C HA 0.201 4.660 4.460 -0.001 0.000 0.404 81 C C 1.819 176.852 174.990 0.071 0.000 1.673 81 C CA -0.046 59.081 59.018 0.181 0.000 2.002 81 C CB -1.051 26.721 27.740 0.054 0.000 3.094 81 C HN 0.391 nan 8.230 nan 0.000 0.681 82 Q N 3.331 123.141 119.800 0.017 0.000 2.156 82 Q HA -0.084 4.255 4.340 -0.001 0.000 0.211 82 Q C 2.288 178.188 176.000 -0.166 0.000 0.995 82 Q CA 2.677 58.451 55.803 -0.049 0.000 0.877 82 Q CB -0.551 28.141 28.738 -0.077 0.000 0.920 82 Q HN 0.841 nan 8.270 nan 0.000 0.416 83 A N -1.062 121.551 122.820 -0.345 0.000 2.209 83 A HA 0.025 4.345 4.320 -0.001 0.000 0.212 83 A C 1.112 178.100 177.584 -0.994 0.000 1.158 83 A CA 0.722 52.362 52.037 -0.662 0.000 0.742 83 A CB -0.275 18.213 19.000 -0.852 0.000 0.790 83 A HN 0.413 nan 8.150 nan 0.000 0.472 84 F N -1.621 118.223 119.950 -0.176 0.000 2.789 84 F HA 0.260 4.786 4.527 -0.001 0.000 0.320 84 F C 1.288 177.031 175.800 -0.095 0.000 1.079 84 F CA 0.030 57.861 58.000 -0.282 0.000 1.205 84 F CB 0.068 39.002 39.000 -0.110 0.000 1.046 84 F HN 0.048 nan 8.300 nan 0.000 0.586 85 S N 1.609 117.348 115.700 0.066 0.000 2.573 85 S HA 0.070 4.539 4.470 -0.001 0.000 0.277 85 S C 1.450 176.085 174.600 0.057 0.000 1.346 85 S CA -0.398 57.841 58.200 0.066 0.000 1.034 85 S CB 0.551 63.779 63.200 0.047 0.000 0.879 85 S HN 0.404 nan 8.310 nan 0.000 0.528 86 I N 3.107 123.714 120.570 0.062 0.000 2.546 86 I HA -0.111 4.058 4.170 -0.001 0.000 0.255 86 I C 2.143 178.283 176.117 0.039 0.000 1.163 86 I CA 1.345 62.679 61.300 0.055 0.000 1.457 86 I CB -0.148 37.882 38.000 0.049 0.000 1.092 86 I HN 0.822 nan 8.210 nan 0.000 0.434 87 Q N 0.493 120.315 119.800 0.036 0.000 2.424 87 Q HA 0.128 4.468 4.340 -0.001 0.000 0.204 87 Q C 1.102 177.111 176.000 0.017 0.000 0.933 87 Q CA 0.356 56.177 55.803 0.030 0.000 0.929 87 Q CB 0.276 29.037 28.738 0.039 0.000 1.037 87 Q HN 0.590 nan 8.270 nan 0.000 0.511 88 G N 0.615 109.419 108.800 0.007 0.000 2.535 88 G HA2 0.062 4.022 3.960 -0.001 0.000 0.282 88 G HA3 0.062 4.022 3.960 -0.001 0.000 0.282 88 G C -0.125 174.764 174.900 -0.019 0.000 1.350 88 G CA -0.431 44.657 45.100 -0.021 0.000 1.039 88 G HN 0.328 nan 8.290 nan 0.000 0.509 89 K N -1.012 119.365 120.400 -0.038 0.000 2.500 89 K HA 0.162 4.482 4.320 -0.001 0.000 0.206 89 K C 0.291 176.883 176.600 -0.015 0.000 1.034 89 K CA 0.027 56.301 56.287 -0.023 0.000 1.179 89 K CB 0.173 32.657 32.500 -0.027 0.000 0.884 89 K HN 0.537 nan 8.250 nan 0.000 0.493 90 Q N 1.212 121.000 119.800 -0.020 0.000 2.378 90 Q HA -0.217 4.123 4.340 -0.001 0.000 0.296 90 Q C 0.043 176.080 176.000 0.062 0.000 1.209 90 Q CA 0.784 56.611 55.803 0.039 0.000 0.910 90 Q CB -1.044 27.811 28.738 0.195 0.000 1.240 90 Q HN 0.455 nan 8.270 nan 0.000 0.499 91 K N -0.215 120.146 120.400 -0.065 0.000 2.515 91 K HA -0.034 4.286 4.320 -0.001 0.000 0.196 91 K C 1.487 178.042 176.600 -0.076 0.000 1.038 91 K CA 0.500 56.763 56.287 -0.040 0.000 0.967 91 K CB -0.095 32.377 32.500 -0.048 0.000 0.780 91 K HN 0.571 nan 8.250 nan 0.000 0.483 92 G N 1.892 110.505 108.800 -0.312 0.000 2.634 92 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.309 92 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.309 92 G C 0.498 175.243 174.900 -0.259 0.000 1.265 92 G CA 0.547 45.323 45.100 -0.541 0.000 0.998 92 G HN 0.244 nan 8.290 nan 0.000 0.551 93 F N 2.140 122.218 119.950 0.213 0.000 2.722 93 F HA 0.187 4.714 4.527 -0.001 0.000 0.298 93 F C 2.455 178.364 175.800 0.180 0.000 1.175 93 F CA 1.504 59.685 58.000 0.302 0.000 1.462 93 F CB -0.045 39.214 39.000 0.432 0.000 1.111 93 F HN 0.437 nan 8.300 nan 0.000 0.592 94 E N -0.635 119.701 120.200 0.227 0.000 2.451 94 E HA 0.003 4.353 4.350 -0.001 0.000 0.194 94 E C -0.039 176.608 176.600 0.079 0.000 1.027 94 E CA -0.088 56.398 56.400 0.143 0.000 0.914 94 E CB 0.186 29.948 29.700 0.104 0.000 1.054 94 E HN 0.131 nan 8.360 nan 0.000 0.461 95 D N 0.072 120.509 120.400 0.062 0.000 2.256 95 D HA 0.052 4.691 4.640 -0.001 0.000 0.246 95 D C 1.091 177.438 176.300 0.080 0.000 1.042 95 D CA -0.199 53.809 54.000 0.014 0.000 0.841 95 D CB 1.698 42.438 40.800 -0.100 0.000 1.223 95 D HN -0.027 nan 8.370 nan 0.000 0.470 96 S N 3.304 119.052 115.700 0.081 0.000 2.440 96 S HA -0.200 4.269 4.470 -0.001 0.000 0.238 96 S C 1.288 175.976 174.600 0.146 0.000 1.010 96 S CA 0.894 59.165 58.200 0.119 0.000 0.972 96 S CB -0.021 63.246 63.200 0.112 0.000 0.774 96 S HN 0.495 nan 8.310 nan 0.000 0.501 97 R N 0.598 121.167 120.500 0.115 0.000 2.362 97 R HA 0.358 4.698 4.340 -0.001 0.000 0.227 97 R C 2.010 178.396 176.300 0.143 0.000 0.905 97 R CA 0.539 56.719 56.100 0.134 0.000 1.067 97 R CB -0.272 30.092 30.300 0.107 0.000 1.078 97 R HN 0.435 nan 8.270 nan 0.000 0.516 98 G N 0.197 109.069 108.800 0.121 0.000 3.042 98 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.212 98 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.212 98 G C 1.010 176.272 174.900 0.603 0.000 1.166 98 G CA 0.579 45.793 45.100 0.190 0.000 0.767 98 G HN 0.371 nan 8.290 nan 0.000 0.546 99 T N -1.625 113.215 114.554 0.476 0.000 3.105 99 T HA 0.229 4.579 4.350 -0.001 0.000 0.253 99 T C 1.949 176.841 174.700 0.320 0.000 1.047 99 T CA -0.308 62.135 62.100 0.572 0.000 0.944 99 T CB 0.057 69.233 68.868 0.513 0.000 1.016 99 T HN -0.054 nan 8.240 nan 0.000 0.544 100 L N 0.596 121.941 121.223 0.202 0.000 2.187 100 L HA 0.090 4.429 4.340 -0.001 0.000 0.213 100 L C 2.037 178.826 176.870 -0.134 0.000 1.100 100 L CA 1.417 56.300 54.840 0.071 0.000 0.765 100 L CB -1.609 40.437 42.059 -0.023 0.000 0.904 100 L HN 0.406 nan 8.230 nan 0.000 0.437 101 F N 0.230 119.879 119.950 -0.501 0.000 2.269 101 F HA -0.230 4.296 4.527 -0.001 0.000 0.301 101 F C 2.068 177.521 175.800 -0.579 0.000 1.082 101 F CA 1.101 58.606 58.000 -0.825 0.000 1.360 101 F CB -0.362 37.997 39.000 -1.067 0.000 1.041 101 F HN -0.026 nan 8.300 nan 0.000 0.512 102 F N 0.711 120.466 119.950 -0.326 0.000 2.407 102 F HA -0.031 4.496 4.527 -0.001 0.000 0.299 102 F C 1.942 177.560 175.800 -0.304 0.000 1.097 102 F CA 1.078 58.856 58.000 -0.371 0.000 1.422 102 F CB -1.057 37.834 39.000 -0.182 0.000 1.067 102 F HN 0.002 nan 8.300 nan 0.000 0.539 103 D N 0.327 120.674 120.400 -0.089 0.000 2.137 103 D HA -0.080 4.559 4.640 -0.001 0.000 0.202 103 D C 2.384 178.601 176.300 -0.137 0.000 0.970 103 D CA 0.922 54.889 54.000 -0.056 0.000 0.837 103 D CB -0.169 40.651 40.800 0.032 0.000 0.981 103 D HN 0.156 nan 8.370 nan 0.000 0.475 104 I N 1.039 121.473 120.570 -0.227 0.000 2.208 104 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 104 I C 2.355 178.259 176.117 -0.357 0.000 1.097 104 I CA 1.001 62.147 61.300 -0.256 0.000 1.363 104 I CB -0.230 37.555 38.000 -0.359 0.000 1.051 104 I HN 0.010 nan 8.210 nan 0.000 0.413 105 A N 1.517 123.994 122.820 -0.571 0.000 1.933 105 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 105 A C 2.326 179.778 177.584 -0.220 0.000 1.175 105 A CA 1.822 53.585 52.037 -0.458 0.000 0.628 105 A CB -0.631 18.050 19.000 -0.532 0.000 0.814 105 A HN 0.558 nan 8.150 nan 0.000 0.444 106 R N -0.399 120.002 120.500 -0.166 0.000 2.276 106 R HA 0.175 4.515 4.340 -0.001 0.000 0.203 106 R C 1.377 177.629 176.300 -0.080 0.000 1.017 106 R CA 1.330 57.373 56.100 -0.095 0.000 1.010 106 R CB -0.445 29.813 30.300 -0.069 0.000 0.900 106 R HN 0.476 nan 8.270 nan 0.000 0.469 107 I N 0.258 120.771 120.570 -0.094 0.000 2.703 107 I HA -0.084 4.086 4.170 -0.001 0.000 0.259 107 I C 1.838 177.936 176.117 -0.031 0.000 1.151 107 I CA 0.284 61.548 61.300 -0.061 0.000 1.470 107 I CB 0.230 38.194 38.000 -0.061 0.000 1.112 107 I HN -0.004 nan 8.210 nan 0.000 0.437 108 V N 0.924 120.798 119.914 -0.067 0.000 2.379 108 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 108 V C 2.591 178.694 176.094 0.014 0.000 1.044 108 V CA 1.616 63.885 62.300 -0.050 0.000 1.036 108 V CB -0.673 31.033 31.823 -0.195 0.000 0.664 108 V HN 0.389 nan 8.190 nan 0.000 0.453 109 R N -0.019 120.475 120.500 -0.010 0.000 2.139 109 R HA -0.259 4.080 4.340 -0.001 0.000 0.243 109 R C 2.217 178.525 176.300 0.014 0.000 1.145 109 R CA 2.220 58.331 56.100 0.018 0.000 0.976 109 R CB -0.004 30.290 30.300 -0.010 0.000 0.866 109 R HN 0.590 nan 8.270 nan 0.000 0.449 110 E N -0.081 120.116 120.200 -0.005 0.000 2.099 110 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 110 E C 1.190 177.782 176.600 -0.013 0.000 0.962 110 E CA 0.955 57.348 56.400 -0.012 0.000 0.826 110 E CB 0.330 30.014 29.700 -0.026 0.000 0.788 110 E HN 0.009 nan 8.360 nan 0.000 0.461 111 K N 0.906 121.299 120.400 -0.011 0.000 2.393 111 K HA 0.102 4.422 4.320 -0.001 0.000 0.193 111 K C -0.087 176.466 176.600 -0.078 0.000 1.026 111 K CA 0.034 56.295 56.287 -0.043 0.000 1.064 111 K CB 0.280 32.783 32.500 0.005 0.000 0.833 111 K HN -0.023 nan 8.250 nan 0.000 0.521 112 K N 2.101 122.506 120.400 0.009 0.000 4.166 112 K HA -0.162 4.158 4.320 -0.001 0.000 0.276 112 K C -2.357 174.259 176.600 0.028 0.000 0.808 112 K CA 0.422 56.759 56.287 0.084 0.000 0.717 112 K CB -1.272 31.249 32.500 0.035 0.000 1.774 112 K HN 0.291 nan 8.250 nan 0.000 0.427 113 P HA 0.077 nan 4.420 nan 0.000 0.274 113 P C 0.614 177.982 177.300 0.114 0.000 1.256 113 P CA -0.342 62.721 63.100 -0.061 0.000 0.795 113 P CB 0.738 32.369 31.700 -0.115 0.000 1.038 114 K N -0.652 119.791 120.400 0.071 0.000 2.167 114 K HA 0.099 4.418 4.320 -0.001 0.000 0.203 114 K C 0.372 177.063 176.600 0.151 0.000 1.052 114 K CA 0.984 57.330 56.287 0.099 0.000 0.956 114 K CB 0.008 32.558 32.500 0.084 0.000 0.735 114 K HN 0.262 nan 8.250 nan 0.000 0.451 115 V N 0.797 120.769 119.914 0.098 0.000 3.007 115 V HA 0.289 4.409 4.120 -0.001 0.000 0.311 115 V C -0.901 175.189 176.094 -0.008 0.000 1.120 115 V CA -1.029 61.233 62.300 -0.063 0.000 0.980 115 V CB 2.408 34.068 31.823 -0.272 0.000 1.033 115 V HN -0.276 nan 8.190 nan 0.000 0.429 116 V N 3.941 123.800 119.914 -0.092 0.000 2.409 116 V HA 0.435 4.555 4.120 -0.001 0.000 0.290 116 V C -1.124 174.987 176.094 0.028 0.000 1.017 116 V CA -0.350 61.931 62.300 -0.032 0.000 0.841 116 V CB 1.543 33.286 31.823 -0.134 0.000 1.003 116 V HN 0.697 nan 8.190 nan 0.000 0.426 117 F N 6.906 126.803 119.950 -0.087 0.000 2.308 117 F HA 0.705 5.231 4.527 -0.001 0.000 0.370 117 F C -0.231 175.578 175.800 0.014 0.000 1.100 117 F CA -1.395 56.588 58.000 -0.028 0.000 1.108 117 F CB 1.040 40.055 39.000 0.025 0.000 1.293 117 F HN 0.377 nan 8.300 nan 0.000 0.478 118 M N 4.060 123.931 119.600 0.452 0.000 2.705 118 M HA 0.454 4.933 4.480 -0.001 0.000 0.311 118 M C -0.699 175.779 176.300 0.297 0.000 1.214 118 M CA -0.774 54.684 55.300 0.264 0.000 0.920 118 M CB 2.527 35.325 32.600 0.330 0.000 1.687 118 M HN 0.406 nan 8.290 nan 0.000 0.481 119 E N 2.094 122.334 120.200 0.065 0.000 2.321 119 E HA 0.416 4.765 4.350 -0.001 0.000 0.281 119 E C -2.245 174.034 176.600 -0.535 0.000 0.910 119 E CA -0.307 56.038 56.400 -0.091 0.000 0.770 119 E CB 2.206 32.033 29.700 0.213 0.000 1.225 119 E HN 0.798 nan 8.360 nan 0.000 0.417 120 N N 1.846 120.154 118.700 -0.653 0.000 2.825 120 N HA 0.272 5.012 4.740 -0.001 0.000 0.253 120 N C -0.552 174.686 175.510 -0.454 0.000 1.426 120 N CA -0.129 52.448 53.050 -0.789 0.000 0.851 120 N CB 1.931 39.540 38.487 -1.464 0.000 1.470 120 N HN 0.317 nan 8.380 nan 0.000 0.517 121 V N 0.450 120.204 119.914 -0.266 0.000 3.139 121 V HA 0.131 4.250 4.120 -0.001 0.000 0.307 121 V C 1.895 177.965 176.094 -0.040 0.000 1.095 121 V CA 0.040 62.274 62.300 -0.111 0.000 1.160 121 V CB 0.454 32.268 31.823 -0.014 0.000 1.003 121 V HN 0.881 nan 8.190 nan 0.000 0.489 122 K N 1.897 122.279 120.400 -0.029 0.000 2.074 122 K HA -0.269 4.051 4.320 -0.001 0.000 0.209 122 K C 1.883 178.520 176.600 0.061 0.000 1.048 122 K CA 2.186 58.475 56.287 0.003 0.000 0.926 122 K CB -0.298 32.203 32.500 0.000 0.000 0.713 122 K HN 0.933 nan 8.250 nan 0.000 0.444 123 N N -0.053 118.696 118.700 0.082 0.000 2.520 123 N HA -0.160 4.579 4.740 -0.001 0.000 0.185 123 N C 1.565 177.168 175.510 0.154 0.000 1.068 123 N CA 0.447 53.563 53.050 0.110 0.000 0.911 123 N CB -0.053 38.503 38.487 0.114 0.000 0.961 123 N HN 0.239 nan 8.380 nan 0.000 0.446 124 F N 1.546 121.488 119.950 -0.013 0.000 2.186 124 F HA 0.001 4.527 4.527 -0.001 0.000 0.299 124 F C 2.310 178.089 175.800 -0.035 0.000 1.090 124 F CA 1.212 59.163 58.000 -0.083 0.000 1.307 124 F CB -0.226 38.632 39.000 -0.237 0.000 1.019 124 F HN 0.050 nan 8.300 nan 0.000 0.489 125 A N -0.726 122.194 122.820 0.166 0.000 2.015 125 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 125 A C 2.076 179.675 177.584 0.025 0.000 1.163 125 A CA 1.769 53.870 52.037 0.107 0.000 0.646 125 A CB -0.963 18.102 19.000 0.108 0.000 0.806 125 A HN 0.453 nan 8.150 nan 0.000 0.448 126 S N -1.880 113.835 115.700 0.025 0.000 2.603 126 S HA 0.124 4.594 4.470 -0.001 0.000 0.232 126 S C 0.478 175.077 174.600 -0.003 0.000 1.016 126 S CA -0.395 57.809 58.200 0.008 0.000 0.976 126 S CB -0.565 62.645 63.200 0.017 0.000 0.921 126 S HN 0.618 nan 8.310 nan 0.000 0.516 127 H N 2.715 121.721 119.070 -0.108 0.000 2.928 127 H HA 0.119 4.675 4.556 -0.001 0.000 0.338 127 H C 0.035 175.296 175.328 -0.112 0.000 1.047 127 H CA 2.024 58.009 56.048 -0.105 0.000 1.435 127 H CB 0.279 29.968 29.762 -0.122 0.000 1.428 127 H HN 0.394 nan 8.280 nan 0.000 0.590 128 D N 3.809 123.811 120.400 -0.663 0.000 2.697 128 D HA -0.251 4.389 4.640 -0.001 0.000 0.238 128 D C -0.657 175.536 176.300 -0.178 0.000 1.152 128 D CA 1.490 55.229 54.000 -0.434 0.000 0.666 128 D CB -2.016 38.552 40.800 -0.385 0.000 1.037 128 D HN 0.956 nan 8.370 nan 0.000 0.423 129 N N -0.611 118.007 118.700 -0.137 0.000 2.688 129 N HA -0.161 4.578 4.740 -0.001 0.000 0.258 129 N C 1.044 176.523 175.510 -0.051 0.000 1.016 129 N CA 0.928 53.935 53.050 -0.072 0.000 0.747 129 N CB -1.183 37.272 38.487 -0.054 0.000 0.895 129 N HN 0.853 nan 8.380 nan 0.000 0.543 130 G N -0.355 108.413 108.800 -0.054 0.000 2.280 130 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.282 130 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.282 130 G C 1.011 175.887 174.900 -0.040 0.000 1.000 130 G CA 0.829 45.904 45.100 -0.042 0.000 0.751 130 G HN 0.636 nan 8.290 nan 0.000 0.515 131 N N -0.412 118.267 118.700 -0.035 0.000 2.354 131 N HA -0.046 4.694 4.740 -0.001 0.000 0.179 131 N C 2.260 177.785 175.510 0.026 0.000 1.021 131 N CA 1.582 54.635 53.050 0.004 0.000 0.887 131 N CB -0.215 38.289 38.487 0.027 0.000 0.974 131 N HN 0.480 nan 8.380 nan 0.000 0.437 132 T N 1.751 116.286 114.554 -0.031 0.000 2.770 132 T HA -0.067 4.282 4.350 -0.001 0.000 0.263 132 T C 1.958 176.509 174.700 -0.250 0.000 1.039 132 T CA 0.414 62.447 62.100 -0.112 0.000 1.142 132 T CB -0.278 68.341 68.868 -0.415 0.000 0.868 132 T HN 0.042 nan 8.240 nan 0.000 0.435 133 L N 1.591 122.642 121.223 -0.287 0.000 2.083 133 L HA -0.005 4.334 4.340 -0.001 0.000 0.209 133 L C 2.366 179.151 176.870 -0.142 0.000 1.083 133 L CA 1.811 56.577 54.840 -0.123 0.000 0.752 133 L CB -0.761 41.307 42.059 0.015 0.000 0.899 133 L HN 0.293 nan 8.230 nan 0.000 0.433 134 E N -1.218 118.917 120.200 -0.107 0.000 2.106 134 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 134 E C 2.086 178.608 176.600 -0.130 0.000 0.984 134 E CA 1.307 57.636 56.400 -0.118 0.000 0.806 134 E CB 0.057 29.729 29.700 -0.046 0.000 0.750 134 E HN 0.398 nan 8.360 nan 0.000 0.458 135 V N 0.437 120.320 119.914 -0.052 0.000 2.261 135 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 135 V C 2.410 178.453 176.094 -0.085 0.000 1.047 135 V CA 1.507 63.809 62.300 0.004 0.000 1.015 135 V CB -0.352 31.552 31.823 0.135 0.000 0.642 135 V HN 0.213 nan 8.190 nan 0.000 0.446 136 V N 0.043 119.797 119.914 -0.267 0.000 2.392 136 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 136 V C 2.402 178.179 176.094 -0.528 0.000 1.059 136 V CA 2.478 64.425 62.300 -0.588 0.000 1.051 136 V CB -0.682 30.741 31.823 -0.665 0.000 0.658 136 V HN 0.593 nan 8.190 nan 0.000 0.455 137 K N 0.141 120.074 120.400 -0.778 0.000 2.007 137 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 137 K C 2.029 178.404 176.600 -0.375 0.000 1.047 137 K CA 1.558 57.198 56.287 -1.080 0.000 0.937 137 K CB -0.191 31.745 32.500 -0.940 0.000 0.718 137 K HN 0.406 nan 8.250 nan 0.000 0.438 138 N N 0.417 118.998 118.700 -0.199 0.000 2.223 138 N HA -0.108 4.632 4.740 -0.001 0.000 0.185 138 N C 1.628 177.138 175.510 -0.001 0.000 1.016 138 N CA 1.460 54.473 53.050 -0.062 0.000 0.863 138 N CB -0.447 38.021 38.487 -0.032 0.000 0.983 138 N HN 0.269 nan 8.380 nan 0.000 0.429 139 T N 1.781 116.351 114.554 0.026 0.000 2.701 139 T HA -0.039 4.311 4.350 -0.001 0.000 0.263 139 T C 2.008 176.772 174.700 0.107 0.000 1.040 139 T CA 0.839 63.005 62.100 0.109 0.000 1.147 139 T CB -0.041 68.988 68.868 0.269 0.000 0.865 139 T HN 0.080 nan 8.240 nan 0.000 0.426 140 M N 1.717 121.386 119.600 0.114 0.000 2.080 140 M HA -0.101 4.379 4.480 -0.001 0.000 0.260 140 M C 2.013 178.436 176.300 0.205 0.000 1.068 140 M CA 1.578 56.967 55.300 0.148 0.000 1.109 140 M CB -1.618 31.114 32.600 0.220 0.000 1.342 140 M HN 0.362 nan 8.290 nan 0.000 0.405 141 N N -0.153 118.631 118.700 0.140 0.000 2.069 141 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 141 N C 1.574 177.158 175.510 0.123 0.000 1.031 141 N CA 1.333 54.465 53.050 0.136 0.000 0.852 141 N CB -0.178 38.356 38.487 0.077 0.000 1.018 141 N HN 0.464 nan 8.380 nan 0.000 0.423 142 E N 0.665 120.922 120.200 0.094 0.000 2.160 142 E HA -0.111 4.239 4.350 -0.001 0.000 0.195 142 E C 1.424 178.086 176.600 0.104 0.000 0.991 142 E CA 0.648 57.095 56.400 0.077 0.000 0.810 142 E CB 0.008 29.741 29.700 0.056 0.000 0.742 142 E HN 0.376 nan 8.360 nan 0.000 0.466 143 L N 0.354 121.677 121.223 0.166 0.000 2.610 143 L HA -0.020 4.320 4.340 -0.001 0.000 0.232 143 L C 0.044 177.101 176.870 0.310 0.000 1.149 143 L CA 0.053 55.040 54.840 0.245 0.000 0.872 143 L CB 0.014 42.227 42.059 0.258 0.000 0.992 143 L HN 0.128 nan 8.230 nan 0.000 0.447 144 D N -1.067 119.451 120.400 0.196 0.000 2.767 144 D HA -0.226 4.414 4.640 -0.001 0.000 0.239 144 D C -0.955 175.287 176.300 -0.097 0.000 1.103 144 D CA 0.637 54.659 54.000 0.036 0.000 0.710 144 D CB -1.080 39.686 40.800 -0.056 0.000 1.084 144 D HN 0.191 nan 8.370 nan 0.000 0.435 145 Y N -0.579 119.765 120.300 0.074 0.000 2.576 145 Y HA 0.559 5.108 4.550 -0.000 0.000 0.346 145 Y C 0.724 176.693 175.900 0.116 0.000 1.018 145 Y CA -0.532 57.627 58.100 0.099 0.000 1.050 145 Y CB 1.724 40.248 38.460 0.106 0.000 1.280 145 Y HN 0.030 nan 8.280 nan 0.000 0.474 146 S N 0.921 116.793 115.700 0.286 0.000 2.616 146 S HA 0.636 5.106 4.470 -0.001 0.000 0.277 146 S C -1.170 173.539 174.600 0.181 0.000 1.234 146 S CA -0.527 57.773 58.200 0.168 0.000 1.028 146 S CB 1.096 64.367 63.200 0.118 0.000 0.988 146 S HN 0.480 nan 8.310 nan 0.000 0.522 147 F N 2.469 122.361 119.950 -0.097 0.000 2.445 147 F HA 0.416 4.942 4.527 -0.001 0.000 0.348 147 F C -0.547 175.199 175.800 -0.090 0.000 1.125 147 F CA -0.541 57.441 58.000 -0.032 0.000 0.983 147 F CB 1.068 40.095 39.000 0.046 0.000 1.198 147 F HN 0.689 nan 8.300 nan 0.000 0.436 148 H N 5.158 124.123 119.070 -0.176 0.000 2.587 148 H HA 0.748 5.304 4.556 -0.001 0.000 0.325 148 H C -0.890 174.420 175.328 -0.030 0.000 1.012 148 H CA -0.649 55.453 56.048 0.090 0.000 1.213 148 H CB 1.537 31.489 29.762 0.318 0.000 1.431 148 H HN 0.716 nan 8.280 nan 0.000 0.492 149 A N 3.419 126.305 122.820 0.110 0.000 2.422 149 A HA 0.649 4.969 4.320 -0.001 0.000 0.302 149 A C -0.585 176.943 177.584 -0.094 0.000 1.041 149 A CA -0.728 51.317 52.037 0.015 0.000 0.708 149 A CB 2.251 21.186 19.000 -0.108 0.000 1.257 149 A HN 0.658 nan 8.150 nan 0.000 0.414 150 K N 0.980 121.181 120.400 -0.332 0.000 2.555 150 K HA 0.651 4.971 4.320 -0.001 0.000 0.279 150 K C -1.930 174.530 176.600 -0.233 0.000 0.986 150 K CA -0.543 55.457 56.287 -0.478 0.000 0.880 150 K CB 2.243 34.030 32.500 -1.189 0.000 1.474 150 K HN 0.490 nan 8.250 nan 0.000 0.433 151 V N 3.990 123.823 119.914 -0.136 0.000 2.370 151 V HA 0.460 4.580 4.120 -0.001 0.000 0.283 151 V C -0.582 175.531 176.094 0.032 0.000 1.023 151 V CA -0.683 61.588 62.300 -0.049 0.000 0.857 151 V CB 1.035 32.839 31.823 -0.031 0.000 0.985 151 V HN 0.549 nan 8.190 nan 0.000 0.443 152 L N 4.275 125.602 121.223 0.174 0.000 2.365 152 L HA 0.584 4.924 4.340 -0.001 0.000 0.273 152 L C -0.253 176.786 176.870 0.281 0.000 1.000 152 L CA -0.611 54.403 54.840 0.291 0.000 0.819 152 L CB 2.107 44.389 42.059 0.372 0.000 1.284 152 L HN 0.506 nan 8.230 nan 0.000 0.418 153 N N 1.313 120.149 118.700 0.227 0.000 2.422 153 N HA 0.293 5.032 4.740 -0.001 0.000 0.266 153 N C 0.622 176.247 175.510 0.191 0.000 1.007 153 N CA 0.013 53.150 53.050 0.145 0.000 0.941 153 N CB 2.131 40.647 38.487 0.050 0.000 1.115 153 N HN 0.769 nan 8.380 nan 0.000 0.492 154 A N 3.800 126.722 122.820 0.171 0.000 1.986 154 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 154 A C 1.994 179.610 177.584 0.053 0.000 1.171 154 A CA 1.657 53.794 52.037 0.167 0.000 0.640 154 A CB -0.660 18.406 19.000 0.111 0.000 0.811 154 A HN 0.786 nan 8.150 nan 0.000 0.451 155 L N -1.825 119.384 121.223 -0.023 0.000 2.187 155 L HA -0.112 4.228 4.340 -0.001 0.000 0.213 155 L C 1.068 177.778 176.870 -0.266 0.000 1.100 155 L CA 2.422 57.192 54.840 -0.117 0.000 0.765 155 L CB -0.738 41.271 42.059 -0.083 0.000 0.904 155 L HN 0.193 nan 8.230 nan 0.000 0.437 156 D N -1.187 118.997 120.400 -0.361 0.000 2.349 156 D HA -0.024 4.615 4.640 -0.001 0.000 0.224 156 D C 0.244 175.615 176.300 -1.548 0.000 1.029 156 D CA 0.823 54.338 54.000 -0.807 0.000 0.879 156 D CB 0.129 40.438 40.800 -0.819 0.000 0.906 156 D HN 0.582 nan 8.370 nan 0.000 0.528 157 Y N -0.946 118.962 120.300 -0.652 0.000 2.698 157 Y HA 0.347 4.897 4.550 -0.001 0.000 0.261 157 Y C 1.503 177.251 175.900 -0.254 0.000 1.104 157 Y CA -0.362 57.233 58.100 -0.841 0.000 1.145 157 Y CB 1.195 39.537 38.460 -0.197 0.000 1.191 157 Y HN -0.050 nan 8.280 nan 0.000 0.564 158 G N 0.345 109.017 108.800 -0.213 0.000 2.175 158 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.244 158 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.244 158 G C -0.254 174.658 174.900 0.021 0.000 0.982 158 G CA -0.234 44.939 45.100 0.122 0.000 0.641 158 G HN 0.148 nan 8.290 nan 0.000 0.527 159 I N 2.196 122.758 120.570 -0.014 0.000 2.362 159 I HA 0.319 4.489 4.170 -0.001 0.000 0.289 159 I C -2.062 174.010 176.117 -0.075 0.000 0.994 159 I CA -2.976 58.309 61.300 -0.026 0.000 1.158 159 I CB 1.434 39.448 38.000 0.024 0.000 1.315 159 I HN -0.120 nan 8.210 nan 0.000 0.451 160 P HA 0.085 nan 4.420 nan 0.000 0.252 160 P C -0.479 176.801 177.300 -0.034 0.000 1.694 160 P CA 0.245 63.282 63.100 -0.106 0.000 1.163 160 P CB 0.296 31.923 31.700 -0.121 0.000 1.934 161 Q N 1.427 121.213 119.800 -0.022 0.000 2.327 161 Q HA 0.178 4.518 4.340 -0.001 0.000 0.265 161 Q C -0.774 175.226 176.000 0.000 0.000 0.993 161 Q CA -0.696 55.107 55.803 -0.000 0.000 0.885 161 Q CB 2.107 30.853 28.738 0.014 0.000 1.379 161 Q HN 0.065 nan 8.270 nan 0.000 0.408 162 K N 3.784 124.178 120.400 -0.009 0.000 2.751 162 K HA 0.157 4.476 4.320 -0.001 0.000 0.252 162 K C -0.477 176.126 176.600 0.006 0.000 1.277 162 K CA -0.071 56.210 56.287 -0.009 0.000 1.226 162 K CB 0.137 32.619 32.500 -0.030 0.000 1.658 162 K HN 0.411 nan 8.250 nan 0.000 0.303 163 R N 2.462 122.979 120.500 0.029 0.000 2.280 163 R HA 0.103 4.442 4.340 -0.001 0.000 0.326 163 R C -0.999 175.333 176.300 0.053 0.000 1.080 163 R CA -0.333 55.791 56.100 0.040 0.000 1.002 163 R CB 0.470 30.804 30.300 0.057 0.000 1.136 163 R HN 0.311 nan 8.270 nan 0.000 0.509 164 E N 4.155 124.371 120.200 0.028 0.000 2.229 164 E HA 0.289 4.639 4.350 -0.001 0.000 0.283 164 E C -0.439 176.137 176.600 -0.041 0.000 1.030 164 E CA -0.587 55.825 56.400 0.019 0.000 0.836 164 E CB 1.166 30.873 29.700 0.011 0.000 1.068 164 E HN 0.313 nan 8.360 nan 0.000 0.401 165 R N 2.009 122.441 120.500 -0.113 0.000 2.707 165 R HA 0.452 4.792 4.340 -0.001 0.000 0.272 165 R C -0.834 175.144 176.300 -0.538 0.000 1.011 165 R CA -0.860 55.035 56.100 -0.341 0.000 0.893 165 R CB 1.812 31.827 30.300 -0.475 0.000 1.233 165 R HN 0.571 nan 8.270 nan 0.000 0.464 166 I N 1.983 122.261 120.570 -0.487 0.000 2.353 166 I HA 0.329 4.499 4.170 -0.001 0.000 0.293 166 I C -1.035 174.790 176.117 -0.487 0.000 0.992 166 I CA -0.653 60.437 61.300 -0.351 0.000 1.268 166 I CB 0.567 38.501 38.000 -0.110 0.000 1.387 166 I HN 0.418 nan 8.210 nan 0.000 0.478 167 Y N 7.141 127.506 120.300 0.108 0.000 2.335 167 Y HA 0.497 5.047 4.550 -0.001 0.000 0.338 167 Y C -0.303 175.767 175.900 0.283 0.000 0.977 167 Y CA -0.768 57.502 58.100 0.283 0.000 1.114 167 Y CB 1.726 40.459 38.460 0.457 0.000 1.182 167 Y HN 0.405 nan 8.280 nan 0.000 0.463 168 M N 5.402 125.205 119.600 0.339 0.000 2.125 168 M HA 0.476 4.956 4.480 -0.001 0.000 0.321 168 M C -1.415 174.921 176.300 0.061 0.000 0.983 168 M CA -0.383 54.956 55.300 0.064 0.000 0.934 168 M CB 1.263 33.865 32.600 0.004 0.000 1.542 168 M HN 0.350 nan 8.290 nan 0.000 0.424 169 I N 2.714 123.226 120.570 -0.096 0.000 2.354 169 I HA 0.437 4.607 4.170 -0.001 0.000 0.292 169 I C -0.642 175.279 176.117 -0.327 0.000 0.989 169 I CA -0.663 60.408 61.300 -0.381 0.000 1.188 169 I CB 1.205 38.709 38.000 -0.826 0.000 1.342 169 I HN 0.701 nan 8.210 nan 0.000 0.457 170 C N 6.553 125.635 119.300 -0.364 0.000 2.396 170 C HA 0.636 5.096 4.460 -0.001 0.000 0.321 170 C C -0.233 174.637 174.990 -0.201 0.000 1.233 170 C CA -0.725 58.222 59.018 -0.117 0.000 1.440 170 C CB 0.668 28.443 27.740 0.058 0.000 2.110 170 C HN 0.508 nan 8.230 nan 0.000 0.473 171 F N 1.469 121.526 119.950 0.178 0.000 2.480 171 F HA 0.542 5.069 4.527 -0.001 0.000 0.329 171 F C 0.828 176.667 175.800 0.066 0.000 1.091 171 F CA -0.677 57.395 58.000 0.120 0.000 0.972 171 F CB 0.894 39.918 39.000 0.039 0.000 1.150 171 F HN 0.447 nan 8.300 nan 0.000 0.467 172 R N 2.147 122.676 120.500 0.048 0.000 2.489 172 R HA 0.050 4.389 4.340 -0.001 0.000 0.287 172 R C 0.948 177.160 176.300 -0.147 0.000 1.053 172 R CA -0.093 55.755 56.100 -0.421 0.000 1.036 172 R CB 0.449 30.529 30.300 -0.366 0.000 0.966 172 R HN 0.700 nan 8.270 nan 0.000 0.432 173 N N 2.844 121.439 118.700 -0.174 0.000 2.205 173 N HA -0.203 4.536 4.740 -0.001 0.000 0.186 173 N C 0.917 176.399 175.510 -0.047 0.000 1.015 173 N CA 1.556 54.571 53.050 -0.058 0.000 0.862 173 N CB -0.105 38.355 38.487 -0.045 0.000 0.986 173 N HN 0.680 nan 8.380 nan 0.000 0.429 174 D N 0.793 121.149 120.400 -0.073 0.000 2.309 174 D HA -0.152 4.488 4.640 -0.001 0.000 0.212 174 D C 1.686 177.964 176.300 -0.036 0.000 0.968 174 D CA 0.464 54.434 54.000 -0.050 0.000 0.882 174 D CB -0.433 40.333 40.800 -0.057 0.000 0.918 174 D HN 0.317 nan 8.370 nan 0.000 0.503 175 L N 0.168 121.374 121.223 -0.028 0.000 2.478 175 L HA -0.005 4.335 4.340 -0.001 0.000 0.223 175 L C 1.066 177.916 176.870 -0.032 0.000 1.140 175 L CA 0.133 54.961 54.840 -0.019 0.000 0.842 175 L CB -0.978 41.091 42.059 0.018 0.000 0.953 175 L HN 0.088 nan 8.230 nan 0.000 0.452 176 N N 1.451 120.137 118.700 -0.022 0.000 2.707 176 N HA -0.206 4.534 4.740 -0.001 0.000 0.253 176 N C -0.179 175.305 175.510 -0.043 0.000 0.998 176 N CA -0.337 52.702 53.050 -0.018 0.000 0.751 176 N CB -0.281 38.199 38.487 -0.012 0.000 0.920 176 N HN 0.126 nan 8.380 nan 0.000 0.539 177 I N 1.975 122.483 120.570 -0.103 0.000 2.436 177 I HA -0.031 4.139 4.170 -0.001 0.000 0.289 177 I C 1.247 177.286 176.117 -0.130 0.000 1.083 177 I CA 0.796 61.952 61.300 -0.240 0.000 1.372 177 I CB 1.197 38.750 38.000 -0.744 0.000 1.408 177 I HN 0.364 nan 8.210 nan 0.000 0.516 178 Q N 4.685 124.440 119.800 -0.075 0.000 2.139 178 Q HA 0.164 4.504 4.340 -0.001 0.000 0.219 178 Q C 0.470 176.444 176.000 -0.043 0.000 0.805 178 Q CA -0.047 55.751 55.803 -0.009 0.000 1.024 178 Q CB 0.325 29.075 28.738 0.020 0.000 1.163 178 Q HN 0.771 nan 8.270 nan 0.000 0.485 179 N N -0.776 117.856 118.700 -0.113 0.000 2.365 179 N HA 0.107 4.847 4.740 -0.001 0.000 0.257 179 N C -0.662 174.743 175.510 -0.175 0.000 1.287 179 N CA -0.400 52.558 53.050 -0.154 0.000 0.882 179 N CB 0.382 38.730 38.487 -0.233 0.000 1.250 179 N HN -0.059 nan 8.380 nan 0.000 0.507 180 F N 3.682 123.429 119.950 -0.339 0.000 2.443 180 F HA 0.208 4.735 4.527 -0.001 0.000 0.353 180 F C -0.056 175.536 175.800 -0.347 0.000 1.101 180 F CA -0.185 57.594 58.000 -0.368 0.000 1.226 180 F CB 0.846 39.599 39.000 -0.412 0.000 1.140 180 F HN 0.197 nan 8.300 nan 0.000 0.557 181 Q N 4.905 123.930 119.800 -1.293 0.000 2.345 181 Q HA 0.414 4.754 4.340 -0.001 0.000 0.275 181 Q C -1.697 173.638 176.000 -1.109 0.000 1.063 181 Q CA -0.933 54.325 55.803 -0.908 0.000 0.819 181 Q CB 1.901 30.399 28.738 -0.400 0.000 1.356 181 Q HN 0.530 nan 8.270 nan 0.000 0.418 182 F N 1.693 121.289 119.950 -0.591 0.000 2.429 182 F HA 0.301 4.828 4.527 -0.000 0.000 0.348 182 F C -1.775 173.897 175.800 -0.214 0.000 1.109 182 F CA -1.658 56.129 58.000 -0.355 0.000 1.232 182 F CB 0.360 39.280 39.000 -0.134 0.000 1.157 182 F HN 0.379 nan 8.300 nan 0.000 0.564 183 P HA -0.073 nan 4.420 nan 0.000 0.263 183 P C -0.836 176.596 177.300 0.220 0.000 1.175 183 P CA 0.119 63.246 63.100 0.046 0.000 0.761 183 P CB 0.373 32.035 31.700 -0.064 0.000 0.794 184 K N 4.536 125.021 120.400 0.142 0.000 2.276 184 K HA 0.318 4.638 4.320 -0.001 0.000 0.283 184 K C -2.227 174.430 176.600 0.096 0.000 1.044 184 K CA -1.820 54.531 56.287 0.106 0.000 0.944 184 K CB -0.145 32.374 32.500 0.032 0.000 1.012 184 K HN 0.296 nan 8.250 nan 0.000 0.472 185 P HA 0.106 nan 4.420 nan 0.000 0.270 185 P C -0.713 176.424 177.300 -0.271 0.000 1.223 185 P CA -0.040 62.719 63.100 -0.568 0.000 0.785 185 P CB 0.299 31.694 31.700 -0.509 0.000 0.923 186 F N -2.366 117.346 119.950 -0.398 0.000 2.650 186 F HA 0.545 5.071 4.527 -0.001 0.000 0.320 186 F C 0.063 175.742 175.800 -0.201 0.000 1.091 186 F CA -1.763 56.093 58.000 -0.240 0.000 0.962 186 F CB 0.771 39.649 39.000 -0.203 0.000 1.363 186 F HN 0.226 nan 8.300 nan 0.000 0.482 187 E N 1.448 121.721 120.200 0.122 0.000 2.452 187 E HA 0.173 4.523 4.350 -0.001 0.000 0.261 187 E C -1.285 175.351 176.600 0.059 0.000 0.987 187 E CA -0.524 55.904 56.400 0.048 0.000 0.926 187 E CB 0.917 30.655 29.700 0.064 0.000 0.934 187 E HN 0.684 nan 8.360 nan 0.000 0.452 188 L N 5.200 126.395 121.223 -0.048 0.000 2.292 188 L HA 0.260 4.600 4.340 -0.001 0.000 0.284 188 L C -0.287 176.505 176.870 -0.131 0.000 1.065 188 L CA 0.063 54.820 54.840 -0.138 0.000 0.806 188 L CB 1.008 42.915 42.059 -0.254 0.000 1.175 188 L HN 0.579 nan 8.230 nan 0.000 0.431 189 N N 2.847 121.447 118.700 -0.167 0.000 2.241 189 N HA 0.193 4.933 4.740 -0.001 0.000 0.238 189 N C -0.849 174.553 175.510 -0.179 0.000 1.244 189 N CA -0.016 52.996 53.050 -0.063 0.000 0.880 189 N CB 0.889 39.399 38.487 0.038 0.000 1.179 189 N HN 0.617 nan 8.380 nan 0.000 0.513 190 T N 0.372 114.558 114.554 -0.614 0.000 2.912 190 T HA 0.616 4.966 4.350 -0.001 0.000 0.299 190 T C -0.973 173.152 174.700 -0.958 0.000 1.052 190 T CA -0.290 61.535 62.100 -0.458 0.000 0.996 190 T CB 1.505 70.249 68.868 -0.207 0.000 1.070 190 T HN -0.132 nan 8.240 nan 0.000 0.465 191 F N -0.297 119.654 119.950 0.002 0.000 2.706 191 F HA 0.476 5.002 4.527 -0.001 0.000 0.328 191 F C 1.495 177.284 175.800 -0.018 0.000 1.123 191 F CA -1.254 56.745 58.000 -0.002 0.000 0.978 191 F CB 0.201 39.205 39.000 0.007 0.000 1.404 191 F HN 0.292 nan 8.300 nan 0.000 0.497 192 V N 0.916 120.930 119.914 0.166 0.000 2.278 192 V HA -0.372 3.747 4.120 -0.001 0.000 0.251 192 V C 2.296 178.397 176.094 0.012 0.000 1.062 192 V CA 2.684 64.996 62.300 0.020 0.000 1.038 192 V CB -1.179 30.633 31.823 -0.019 0.000 0.646 192 V HN 0.864 nan 8.190 nan 0.000 0.447 193 K N 0.710 121.156 120.400 0.076 0.000 2.160 193 K HA -0.256 4.063 4.320 -0.001 0.000 0.206 193 K C 1.408 178.030 176.600 0.037 0.000 1.047 193 K CA 2.292 58.608 56.287 0.048 0.000 0.930 193 K CB -0.526 32.012 32.500 0.064 0.000 0.720 193 K HN 0.460 nan 8.250 nan 0.000 0.450 194 D N 0.573 121.011 120.400 0.063 0.000 2.363 194 D HA 0.012 4.652 4.640 -0.001 0.000 0.220 194 D C 1.533 177.834 176.300 0.001 0.000 0.994 194 D CA 0.706 54.729 54.000 0.039 0.000 0.890 194 D CB 0.240 41.075 40.800 0.059 0.000 0.906 194 D HN 0.358 nan 8.370 nan 0.000 0.530 195 L N -0.189 121.022 121.223 -0.020 0.000 2.701 195 L HA 0.209 4.549 4.340 -0.001 0.000 0.238 195 L C 0.848 177.682 176.870 -0.060 0.000 1.106 195 L CA -0.086 54.728 54.840 -0.043 0.000 0.898 195 L CB 0.336 42.360 42.059 -0.058 0.000 1.188 195 L HN -0.158 nan 8.230 nan 0.000 0.508 196 L N 1.458 122.643 121.223 -0.063 0.000 2.483 196 L HA 0.064 4.404 4.340 -0.001 0.000 0.276 196 L C 0.214 177.041 176.870 -0.070 0.000 1.213 196 L CA 0.090 54.885 54.840 -0.075 0.000 0.843 196 L CB 0.429 42.448 42.059 -0.066 0.000 1.107 196 L HN 0.078 nan 8.230 nan 0.000 0.487 197 L N 2.848 124.013 121.223 -0.096 0.000 2.468 197 L HA 0.346 4.686 4.340 -0.001 0.000 0.254 197 L C -1.949 174.873 176.870 -0.081 0.000 1.171 197 L CA -1.797 52.977 54.840 -0.111 0.000 0.809 197 L CB 0.370 42.306 42.059 -0.206 0.000 1.155 197 L HN 0.385 nan 8.230 nan 0.000 0.473 198 P HA 0.035 nan 4.420 nan 0.000 0.269 198 P C -0.382 176.893 177.300 -0.041 0.000 1.209 198 P CA -0.176 62.899 63.100 -0.043 0.000 0.776 198 P CB 0.500 32.181 31.700 -0.032 0.000 0.876 199 D N 0.550 120.935 120.400 -0.025 0.000 2.172 199 D HA -0.181 4.458 4.640 -0.001 0.000 0.196 199 D C 1.783 178.078 176.300 -0.008 0.000 0.999 199 D CA 1.967 55.957 54.000 -0.018 0.000 0.856 199 D CB -0.539 40.257 40.800 -0.006 0.000 0.934 199 D HN 0.393 nan 8.370 nan 0.000 0.453 200 S N -0.048 115.651 115.700 -0.001 0.000 2.440 200 S HA -0.163 4.306 4.470 -0.001 0.000 0.238 200 S C 1.487 176.109 174.600 0.037 0.000 1.010 200 S CA 0.860 59.070 58.200 0.018 0.000 0.972 200 S CB -0.283 62.924 63.200 0.013 0.000 0.774 200 S HN 0.366 nan 8.310 nan 0.000 0.501 201 E N 0.574 120.782 120.200 0.012 0.000 2.474 201 E HA 0.143 4.493 4.350 -0.001 0.000 0.195 201 E C 0.426 177.068 176.600 0.072 0.000 1.039 201 E CA 0.362 56.785 56.400 0.039 0.000 0.881 201 E CB 0.824 30.489 29.700 -0.059 0.000 0.970 201 E HN 0.629 nan 8.360 nan 0.000 0.486 202 V N -2.596 117.294 119.914 -0.040 0.000 3.070 202 V HA 0.222 4.342 4.120 -0.001 0.000 0.355 202 V C 0.859 176.798 176.094 -0.259 0.000 1.400 202 V CA -0.385 61.769 62.300 -0.244 0.000 1.170 202 V CB 0.102 31.843 31.823 -0.137 0.000 1.169 202 V HN -0.011 nan 8.190 nan 0.000 0.554 203 E N 1.471 121.618 120.200 -0.088 0.000 2.106 203 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 203 E C 1.864 178.464 176.600 -0.001 0.000 0.984 203 E CA 1.882 58.279 56.400 -0.006 0.000 0.806 203 E CB -0.315 29.427 29.700 0.070 0.000 0.750 203 E HN 1.053 nan 8.360 nan 0.000 0.458 204 H N 0.379 119.497 119.070 0.080 0.000 2.456 204 H HA -0.039 4.517 4.556 -0.001 0.000 0.296 204 H C 1.815 177.203 175.328 0.100 0.000 1.079 204 H CA 0.882 56.979 56.048 0.081 0.000 1.322 204 H CB -0.368 29.444 29.762 0.084 0.000 1.388 204 H HN 0.081 nan 8.280 nan 0.000 0.538 205 L N 1.063 122.141 121.223 -0.242 0.000 2.554 205 L HA 0.095 4.434 4.340 -0.001 0.000 0.226 205 L C 0.172 177.076 176.870 0.056 0.000 1.137 205 L CA -0.324 54.494 54.840 -0.037 0.000 0.863 205 L CB 0.190 42.213 42.059 -0.061 0.000 0.985 205 L HN 0.124 nan 8.230 nan 0.000 0.451 206 V N 1.906 121.840 119.914 0.034 0.000 2.585 206 V HA 0.020 4.139 4.120 -0.001 0.000 0.296 206 V C 0.253 176.403 176.094 0.094 0.000 1.035 206 V CA 0.470 62.815 62.300 0.076 0.000 1.084 206 V CB 1.036 32.889 31.823 0.051 0.000 0.953 206 V HN 0.093 nan 8.190 nan 0.000 0.483 207 I N 4.358 125.012 120.570 0.140 0.000 2.411 207 I HA 0.337 4.507 4.170 -0.001 0.000 0.284 207 I C -0.522 175.657 176.117 0.103 0.000 1.012 207 I CA -0.340 61.020 61.300 0.100 0.000 1.119 207 I CB 1.766 39.809 38.000 0.072 0.000 1.261 207 I HN 0.499 nan 8.210 nan 0.000 0.448 208 D N 7.692 128.124 120.400 0.053 0.000 2.473 208 D HA 0.255 4.895 4.640 -0.001 0.000 0.226 208 D C -0.373 175.941 176.300 0.024 0.000 1.089 208 D CA -0.405 53.623 54.000 0.046 0.000 0.883 208 D CB 0.808 41.628 40.800 0.034 0.000 1.029 208 D HN 0.398 nan 8.370 nan 0.000 0.517 209 R N 3.320 123.838 120.500 0.030 0.000 2.246 209 R HA 0.190 4.529 4.340 -0.001 0.000 0.332 209 R C 1.237 177.544 176.300 0.010 0.000 0.974 209 R CA -0.562 55.540 56.100 0.004 0.000 0.837 209 R CB 1.377 31.667 30.300 -0.017 0.000 1.145 209 R HN 0.172 nan 8.270 nan 0.000 0.467 210 K N 0.848 121.249 120.400 0.003 0.000 2.366 210 K HA -0.187 4.132 4.320 -0.001 0.000 0.202 210 K C 0.775 177.376 176.600 0.002 0.000 1.045 210 K CA 1.513 57.802 56.287 0.003 0.000 0.934 210 K CB 0.017 32.517 32.500 -0.001 0.000 0.746 210 K HN 0.568 nan 8.250 nan 0.000 0.470 211 D N 0.491 120.891 120.400 0.000 0.000 2.491 211 D HA -0.008 4.632 4.640 -0.001 0.000 0.228 211 D C -0.208 176.096 176.300 0.007 0.000 1.183 211 D CA -0.455 53.545 54.000 -0.001 0.000 0.827 211 D CB -0.194 40.602 40.800 -0.007 0.000 0.989 211 D HN 0.001 nan 8.370 nan 0.000 0.494 212 L N 0.818 122.051 121.223 0.016 0.000 2.361 212 L HA 0.275 4.614 4.340 -0.001 0.000 0.278 212 L C -0.797 176.075 176.870 0.004 0.000 1.113 212 L CA -0.299 54.554 54.840 0.023 0.000 0.849 212 L CB 1.357 43.439 42.059 0.037 0.000 1.155 212 L HN -0.096 nan 8.230 nan 0.000 0.452 213 V N 7.208 127.118 119.914 -0.006 0.000 2.250 213 V HA 0.245 4.365 4.120 -0.001 0.000 0.268 213 V C 0.265 176.341 176.094 -0.030 0.000 1.043 213 V CA -0.630 61.660 62.300 -0.016 0.000 0.814 213 V CB 0.785 32.599 31.823 -0.017 0.000 1.072 213 V HN 0.734 nan 8.190 nan 0.000 0.451 214 M N 3.590 123.172 119.600 -0.030 0.000 2.685 214 M HA 0.013 4.493 4.480 -0.001 0.000 0.344 214 M C 1.724 177.998 176.300 -0.043 0.000 1.754 214 M CA 0.528 55.803 55.300 -0.043 0.000 1.263 214 M CB -0.106 32.474 32.600 -0.034 0.000 2.042 214 M HN 0.797 nan 8.290 nan 0.000 0.459 215 T N 0.310 114.830 114.554 -0.056 0.000 2.904 215 T HA 0.028 4.378 4.350 -0.001 0.000 0.267 215 T C 0.694 175.368 174.700 -0.042 0.000 1.059 215 T CA 0.656 62.727 62.100 -0.048 0.000 1.137 215 T CB 0.225 69.058 68.868 -0.058 0.000 0.879 215 T HN 0.560 nan 8.240 nan 0.000 0.467 216 N N 0.949 119.620 118.700 -0.049 0.000 2.455 216 N HA 0.313 5.053 4.740 -0.001 0.000 0.278 216 N C -1.332 174.156 175.510 -0.036 0.000 1.291 216 N CA -0.717 52.310 53.050 -0.038 0.000 0.780 216 N CB 1.578 40.043 38.487 -0.037 0.000 1.520 216 N HN 0.384 nan 8.380 nan 0.000 0.486 217 Q N 0.263 120.047 119.800 -0.027 0.000 2.293 217 Q HA 0.176 4.516 4.340 -0.001 0.000 0.251 217 Q C -0.210 175.776 176.000 -0.023 0.000 0.930 217 Q CA -0.423 55.365 55.803 -0.024 0.000 0.893 217 Q CB 1.121 29.848 28.738 -0.019 0.000 1.215 217 Q HN 0.443 nan 8.270 nan 0.000 0.425 218 E N 2.463 122.650 120.200 -0.022 0.000 2.442 218 E HA 0.033 4.383 4.350 -0.001 0.000 0.262 218 E C -0.783 175.804 176.600 -0.021 0.000 1.004 218 E CA -0.082 56.306 56.400 -0.020 0.000 0.928 218 E CB 0.363 30.054 29.700 -0.016 0.000 0.937 218 E HN 0.481 nan 8.360 nan 0.000 0.446 219 I N 1.580 122.136 120.570 -0.024 0.000 2.440 219 I HA 0.283 4.453 4.170 -0.001 0.000 0.294 219 I C 1.159 177.248 176.117 -0.046 0.000 0.995 219 I CA -0.662 60.618 61.300 -0.034 0.000 1.306 219 I CB 1.514 39.490 38.000 -0.039 0.000 1.407 219 I HN 0.619 nan 8.210 nan 0.000 0.501 220 E N 4.628 124.799 120.200 -0.047 0.000 2.051 220 E HA -0.096 4.253 4.350 -0.001 0.000 0.189 220 E C 0.107 176.661 176.600 -0.077 0.000 0.979 220 E CA 1.061 57.430 56.400 -0.051 0.000 0.803 220 E CB -0.282 29.394 29.700 -0.040 0.000 0.761 220 E HN 0.855 nan 8.360 nan 0.000 0.451 221 Q N 1.579 121.325 119.800 -0.090 0.000 2.222 221 Q HA 0.341 4.681 4.340 -0.001 0.000 0.252 221 Q C -0.137 175.735 176.000 -0.213 0.000 0.926 221 Q CA -0.396 55.328 55.803 -0.131 0.000 0.899 221 Q CB 1.593 30.273 28.738 -0.097 0.000 1.250 221 Q HN 0.254 nan 8.270 nan 0.000 0.441 222 T N -0.698 113.636 114.554 -0.367 0.000 2.748 222 T HA 0.362 4.712 4.350 -0.001 0.000 0.304 222 T C -0.001 174.379 174.700 -0.533 0.000 1.041 222 T CA -0.483 61.175 62.100 -0.737 0.000 1.033 222 T CB 0.654 68.580 68.868 -1.569 0.000 0.995 222 T HN 0.645 nan 8.240 nan 0.000 0.536 223 T N 0.435 114.706 114.554 -0.473 0.000 2.942 223 T HA 0.457 4.807 4.350 -0.001 0.000 0.327 223 T C -3.021 171.882 174.700 0.339 0.000 1.360 223 T CA -1.278 60.819 62.100 -0.006 0.000 1.055 223 T CB 2.125 70.990 68.868 -0.005 0.000 1.261 223 T HN 0.516 nan 8.240 nan 0.000 0.485 224 P HA 0.251 nan 4.420 nan 0.000 0.212 224 P C -0.790 176.575 177.300 0.108 0.000 1.816 224 P CA -0.249 62.983 63.100 0.220 0.000 0.944 224 P CB -0.632 31.133 31.700 0.107 0.000 1.896 225 K N -1.362 119.111 120.400 0.121 0.000 2.587 225 K HA 0.375 4.695 4.320 -0.001 0.000 0.276 225 K C -0.781 175.858 176.600 0.065 0.000 0.956 225 K CA -0.768 55.557 56.287 0.064 0.000 0.857 225 K CB 0.383 32.909 32.500 0.045 0.000 1.431 225 K HN -0.087 nan 8.250 nan 0.000 0.420 226 T N -0.548 114.019 114.554 0.023 0.000 2.834 226 T HA 0.311 4.661 4.350 -0.001 0.000 0.298 226 T C 0.044 174.799 174.700 0.092 0.000 0.966 226 T CA -0.537 61.561 62.100 -0.004 0.000 1.141 226 T CB 0.514 69.281 68.868 -0.167 0.000 0.905 226 T HN 0.333 nan 8.240 nan 0.000 0.535 227 V N 4.975 124.989 119.914 0.167 0.000 2.304 227 V HA 0.392 4.512 4.120 -0.001 0.000 0.278 227 V C 0.636 176.865 176.094 0.225 0.000 1.018 227 V CA -1.016 61.379 62.300 0.158 0.000 0.814 227 V CB 0.752 32.627 31.823 0.087 0.000 1.021 227 V HN 0.966 nan 8.190 nan 0.000 0.440 228 R N 3.836 124.445 120.500 0.182 0.000 2.491 228 R HA 0.399 4.739 4.340 -0.001 0.000 0.283 228 R C 0.081 176.292 176.300 -0.148 0.000 1.072 228 R CA -0.090 55.930 56.100 -0.132 0.000 1.048 228 R CB 0.698 30.889 30.300 -0.181 0.000 0.983 228 R HN 0.745 nan 8.270 nan 0.000 0.450 229 L N 2.661 123.740 121.223 -0.240 0.000 2.685 229 L HA 0.415 4.754 4.340 -0.001 0.000 0.235 229 L C 0.918 177.696 176.870 -0.153 0.000 1.070 229 L CA 0.264 55.014 54.840 -0.149 0.000 0.888 229 L CB 1.008 42.996 42.059 -0.118 0.000 1.203 229 L HN 0.881 nan 8.230 nan 0.000 0.499 230 G N -0.270 108.398 108.800 -0.221 0.000 2.550 230 G HA2 0.589 4.549 3.960 -0.001 0.000 0.293 230 G HA3 0.589 4.549 3.960 -0.001 0.000 0.293 230 G C -2.197 172.603 174.900 -0.167 0.000 1.402 230 G CA -0.297 44.709 45.100 -0.157 0.000 0.784 230 G HN -0.208 nan 8.290 nan 0.000 0.482 231 I N -0.656 119.861 120.570 -0.087 0.000 2.769 231 I HA 0.683 4.853 4.170 -0.001 0.000 0.298 231 I C -0.507 175.613 176.117 0.006 0.000 1.128 231 I CA -0.817 60.454 61.300 -0.050 0.000 1.031 231 I CB 2.410 40.382 38.000 -0.046 0.000 1.235 231 I HN 0.363 nan 8.210 nan 0.000 0.423 232 V N 4.866 124.807 119.914 0.045 0.000 2.735 232 V HA 0.863 4.983 4.120 -0.001 0.000 0.310 232 V C 0.571 176.675 176.094 0.017 0.000 1.061 232 V CA 0.272 62.601 62.300 0.050 0.000 0.913 232 V CB 1.236 33.123 31.823 0.107 0.000 1.005 232 V HN 1.075 nan 8.190 nan 0.000 0.428 233 G N 4.456 113.254 108.800 -0.003 0.000 2.574 233 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.282 233 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.282 233 G C 0.437 175.335 174.900 -0.004 0.000 1.257 233 G CA 0.630 45.724 45.100 -0.009 0.000 0.956 233 G HN 0.750 nan 8.290 nan 0.000 0.560 234 K N 1.645 122.043 120.400 -0.004 0.000 2.522 234 K HA 0.364 4.684 4.320 -0.001 0.000 0.194 234 K C 1.609 178.209 176.600 0.001 0.000 1.026 234 K CA 0.784 57.069 56.287 -0.002 0.000 1.119 234 K CB -0.273 32.226 32.500 -0.001 0.000 0.856 234 K HN 1.899 nan 8.250 nan 0.000 0.513 235 G N 1.448 110.250 108.800 0.004 0.000 2.305 235 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.287 235 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.287 235 G C 0.449 175.358 174.900 0.015 0.000 1.036 235 G CA 0.089 45.192 45.100 0.004 0.000 0.887 235 G HN 0.503 nan 8.290 nan 0.000 0.505 236 G N -0.532 108.282 108.800 0.023 0.000 2.582 236 G HA2 0.538 4.498 3.960 -0.001 0.000 0.232 236 G HA3 0.538 4.498 3.960 -0.001 0.000 0.232 236 G C 0.575 175.504 174.900 0.049 0.000 1.458 236 G CA 0.368 45.486 45.100 0.030 0.000 1.062 236 G HN 0.809 nan 8.290 nan 0.000 0.566 237 S N -0.594 115.137 115.700 0.052 0.000 2.531 237 S HA 0.429 4.899 4.470 -0.001 0.000 0.279 237 S C 1.177 175.825 174.600 0.080 0.000 1.305 237 S CA 0.840 59.083 58.200 0.071 0.000 1.058 237 S CB 0.764 64.000 63.200 0.061 0.000 0.899 237 S HN 1.863 nan 8.310 nan 0.000 0.493 238 G N 2.971 111.843 108.800 0.120 0.000 2.179 238 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.260 238 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.260 238 G C 0.100 175.133 174.900 0.223 0.000 0.977 238 G CA 0.258 45.453 45.100 0.160 0.000 0.641 238 G HN 0.716 nan 8.290 nan 0.000 0.533 239 E N -0.466 119.838 120.200 0.173 0.000 2.734 239 E HA 0.229 4.579 4.350 -0.001 0.000 0.211 239 E C 0.643 177.313 176.600 0.117 0.000 0.991 239 E CA -0.360 56.143 56.400 0.172 0.000 1.065 239 E CB 0.709 30.448 29.700 0.064 0.000 1.047 239 E HN 0.484 nan 8.360 nan 0.000 0.470 240 R N 0.751 121.281 120.500 0.051 0.000 2.562 240 R HA 0.539 4.879 4.340 -0.001 0.000 0.298 240 R C -0.789 175.194 176.300 -0.530 0.000 0.961 240 R CA -0.753 55.207 56.100 -0.234 0.000 0.881 240 R CB 1.638 31.811 30.300 -0.213 0.000 1.159 240 R HN -0.090 nan 8.270 nan 0.000 0.450 241 I N 2.566 122.709 120.570 -0.712 0.000 2.441 241 I HA 0.358 4.528 4.170 -0.001 0.000 0.295 241 I C -0.779 174.775 176.117 -0.939 0.000 0.994 241 I CA -0.468 60.386 61.300 -0.742 0.000 1.144 241 I CB 1.018 38.754 38.000 -0.440 0.000 1.314 241 I HN 0.448 nan 8.210 nan 0.000 0.445 242 Y N 2.033 122.044 120.300 -0.482 0.000 2.630 242 Y HA 0.563 5.112 4.550 -0.001 0.000 0.337 242 Y C 0.454 176.269 175.900 -0.143 0.000 1.051 242 Y CA -1.063 56.843 58.100 -0.323 0.000 1.121 242 Y CB 1.670 39.888 38.460 -0.405 0.000 1.299 242 Y HN 0.438 nan 8.280 nan 0.000 0.498 243 S N -0.071 115.712 115.700 0.139 0.000 2.523 243 S HA 0.109 4.578 4.470 -0.001 0.000 0.275 243 S C 0.950 175.683 174.600 0.222 0.000 1.281 243 S CA -0.113 58.163 58.200 0.127 0.000 1.050 243 S CB 0.365 63.606 63.200 0.068 0.000 0.937 243 S HN 0.816 nan 8.310 nan 0.000 0.492 244 T N 2.786 117.459 114.554 0.197 0.000 3.113 244 T HA 0.090 4.440 4.350 -0.001 0.000 0.263 244 T C 1.500 176.269 174.700 0.116 0.000 1.143 244 T CA 0.325 62.531 62.100 0.176 0.000 1.090 244 T CB -0.158 68.767 68.868 0.097 0.000 0.922 244 T HN 0.480 nan 8.240 nan 0.000 0.521 245 R N 1.253 121.789 120.500 0.061 0.000 2.299 245 R HA 0.408 4.748 4.340 -0.001 0.000 0.197 245 R C 1.337 177.587 176.300 -0.084 0.000 0.971 245 R CA 0.144 56.214 56.100 -0.051 0.000 1.030 245 R CB -0.502 29.744 30.300 -0.090 0.000 0.932 245 R HN 0.594 nan 8.270 nan 0.000 0.477 246 G N -0.604 108.253 108.800 0.094 0.000 2.890 246 G HA2 0.452 4.412 3.960 -0.001 0.000 0.189 246 G HA3 0.452 4.412 3.960 -0.001 0.000 0.189 246 G C -0.296 174.800 174.900 0.326 0.000 1.342 246 G CA -0.492 44.718 45.100 0.183 0.000 1.026 246 G HN 0.215 nan 8.290 nan 0.000 0.579 247 I N -2.052 118.659 120.570 0.234 0.000 2.707 247 I HA 0.811 4.981 4.170 -0.001 0.000 0.309 247 I C 0.381 176.566 176.117 0.114 0.000 1.001 247 I CA -1.202 60.189 61.300 0.152 0.000 1.129 247 I CB 1.967 40.011 38.000 0.073 0.000 1.308 247 I HN 0.560 nan 8.210 nan 0.000 0.466 248 A N 4.716 127.592 122.820 0.092 0.000 2.313 248 A HA 0.616 4.935 4.320 -0.001 0.000 0.261 248 A C 0.099 177.679 177.584 -0.007 0.000 1.090 248 A CA -0.654 51.466 52.037 0.137 0.000 0.807 248 A CB 0.210 19.263 19.000 0.089 0.000 1.055 248 A HN 0.786 nan 8.150 nan 0.000 0.492 249 I N -1.689 118.830 120.570 -0.084 0.000 2.677 249 I HA 0.445 4.614 4.170 -0.001 0.000 0.305 249 I C 0.294 176.387 176.117 -0.040 0.000 0.988 249 I CA -0.553 60.638 61.300 -0.183 0.000 1.260 249 I CB 0.716 38.477 38.000 -0.397 0.000 1.410 249 I HN 0.490 nan 8.210 nan 0.000 0.523 250 T N 5.307 119.845 114.554 -0.028 0.000 2.849 250 T HA 0.123 4.472 4.350 -0.001 0.000 0.289 250 T C 0.080 174.807 174.700 0.044 0.000 1.010 250 T CA -0.160 61.951 62.100 0.017 0.000 1.161 250 T CB -0.172 68.707 68.868 0.019 0.000 0.989 250 T HN 0.207 nan 8.240 nan 0.000 0.523 251 L N 3.841 125.104 121.223 0.066 0.000 2.417 251 L HA 0.415 4.755 4.340 -0.001 0.000 0.268 251 L C 0.851 177.771 176.870 0.084 0.000 1.158 251 L CA 0.245 55.139 54.840 0.090 0.000 0.819 251 L CB 0.877 43.005 42.059 0.115 0.000 1.112 251 L HN 0.883 nan 8.230 nan 0.000 0.458 252 S N 0.633 116.382 115.700 0.082 0.000 2.599 252 S HA 0.808 5.278 4.470 -0.001 0.000 0.294 252 S C 0.406 175.037 174.600 0.052 0.000 1.094 252 S CA -0.155 58.091 58.200 0.076 0.000 0.931 252 S CB 1.762 65.011 63.200 0.082 0.000 1.093 252 S HN 0.640 nan 8.310 nan 0.000 0.488 253 A N 0.573 123.410 122.820 0.029 0.000 1.903 253 A HA 0.247 4.566 4.320 -0.001 0.000 0.213 253 A C 1.011 178.413 177.584 -0.303 0.000 1.185 253 A CA 0.544 52.493 52.037 -0.145 0.000 0.628 253 A CB -0.791 18.080 19.000 -0.214 0.000 0.830 253 A HN 0.875 nan 8.150 nan 0.000 0.446 254 Y N 0.353 120.678 120.300 0.041 0.000 2.555 254 Y HA 0.361 4.910 4.550 -0.001 0.000 0.259 254 Y C 1.605 177.517 175.900 0.019 0.000 1.179 254 Y CA -0.714 57.403 58.100 0.028 0.000 1.230 254 Y CB -0.233 38.244 38.460 0.028 0.000 1.146 254 Y HN 0.277 nan 8.280 nan 0.000 0.526 255 G N 0.746 109.615 108.800 0.116 0.000 2.368 255 G HA2 0.292 4.251 3.960 -0.001 0.000 0.233 255 G HA3 0.292 4.251 3.960 -0.001 0.000 0.233 255 G C 0.600 175.528 174.900 0.047 0.000 1.267 255 G CA 0.435 45.581 45.100 0.077 0.000 0.873 255 G HN 0.407 nan 8.290 nan 0.000 0.539 256 G N -0.487 108.339 108.800 0.043 0.000 2.990 256 G HA2 0.876 4.836 3.960 -0.001 0.000 0.208 256 G HA3 0.876 4.836 3.960 -0.001 0.000 0.208 256 G C 0.390 175.296 174.900 0.011 0.000 1.334 256 G CA 0.033 45.146 45.100 0.021 0.000 1.024 256 G HN 2.088 nan 8.290 nan 0.000 0.574 257 G N -1.703 107.094 108.800 -0.006 0.000 2.730 257 G HA2 0.044 4.003 3.960 -0.001 0.000 0.686 257 G HA3 0.044 4.003 3.960 -0.001 0.000 0.686 257 G C 0.594 175.448 174.900 -0.076 0.000 1.343 257 G CA 0.177 45.265 45.100 -0.020 0.000 0.826 257 G HN 1.316 nan 8.290 nan 0.000 0.582 258 I N -0.161 120.309 120.570 -0.167 0.000 2.394 258 I HA 0.202 4.371 4.170 -0.001 0.000 0.251 258 I C 1.579 177.457 176.117 -0.398 0.000 1.136 258 I CA 1.059 62.163 61.300 -0.326 0.000 1.425 258 I CB -0.248 37.455 38.000 -0.495 0.000 1.079 258 I HN 0.399 nan 8.210 nan 0.000 0.425 259 F N 1.430 121.366 119.950 -0.024 0.000 2.987 259 F HA 0.501 5.028 4.527 -0.001 0.000 0.302 259 F C 1.125 176.895 175.800 -0.050 0.000 1.221 259 F CA -0.540 57.447 58.000 -0.021 0.000 1.307 259 F CB -0.644 38.362 39.000 0.010 0.000 1.108 259 F HN -0.050 nan 8.300 nan 0.000 0.521 260 A N 0.886 123.708 122.820 0.004 0.000 2.587 260 A HA 0.060 4.380 4.320 -0.001 0.000 0.235 260 A C 1.408 178.917 177.584 -0.124 0.000 1.044 260 A CA 0.370 52.375 52.037 -0.053 0.000 0.754 260 A CB -0.027 18.914 19.000 -0.098 0.000 0.968 260 A HN 0.836 nan 8.150 nan 0.000 0.509 261 K N -0.728 119.641 120.400 -0.052 0.000 3.564 261 K HA -0.280 4.040 4.320 -0.001 0.000 0.278 261 K C 1.232 177.846 176.600 0.024 0.000 1.048 261 K CA 2.471 58.736 56.287 -0.036 0.000 1.109 261 K CB -1.737 30.702 32.500 -0.102 0.000 1.405 261 K HN 1.164 nan 8.250 nan 0.000 0.452 262 T N -2.979 111.596 114.554 0.036 0.000 2.954 262 T HA 0.415 4.764 4.350 -0.001 0.000 0.252 262 T C 0.777 175.621 174.700 0.241 0.000 0.983 262 T CA 0.929 63.118 62.100 0.147 0.000 0.941 262 T CB 1.128 70.100 68.868 0.174 0.000 1.141 262 T HN 0.940 nan 8.240 nan 0.000 0.500 263 G N -0.050 108.875 108.800 0.210 0.000 2.730 263 G HA2 0.342 4.302 3.960 -0.001 0.000 0.686 263 G HA3 0.342 4.302 3.960 -0.001 0.000 0.686 263 G C -0.073 174.856 174.900 0.048 0.000 1.343 263 G CA -0.516 44.686 45.100 0.169 0.000 0.826 263 G HN 0.981 nan 8.290 nan 0.000 0.582 264 G N -0.920 107.602 108.800 -0.464 0.000 2.437 264 G HA2 0.767 4.726 3.960 -0.001 0.000 0.319 264 G HA3 0.767 4.726 3.960 -0.001 0.000 0.319 264 G C -1.063 173.375 174.900 -0.771 0.000 1.158 264 G CA -0.650 43.757 45.100 -1.156 0.000 0.899 264 G HN 0.874 nan 8.290 nan 0.000 0.502 265 Y N -0.451 119.612 120.300 -0.395 0.000 2.534 265 Y HA 0.355 4.904 4.550 -0.001 0.000 0.345 265 Y C -0.245 175.569 175.900 -0.142 0.000 1.031 265 Y CA -1.134 56.866 58.100 -0.166 0.000 1.022 265 Y CB 2.506 40.932 38.460 -0.056 0.000 1.292 265 Y HN 0.360 nan 8.280 nan 0.000 0.459 266 L N 4.810 126.063 121.223 0.049 0.000 2.283 266 L HA 0.532 4.872 4.340 -0.001 0.000 0.287 266 L C -1.339 175.563 176.870 0.054 0.000 1.073 266 L CA -0.341 54.510 54.840 0.019 0.000 0.822 266 L CB 0.039 42.092 42.059 -0.009 0.000 1.186 266 L HN 0.490 nan 8.230 nan 0.000 0.436 267 V N 5.479 125.418 119.914 0.042 0.000 2.443 267 V HA 0.362 4.481 4.120 -0.001 0.000 0.293 267 V C 0.073 176.179 176.094 0.019 0.000 1.021 267 V CA -1.129 61.190 62.300 0.032 0.000 0.848 267 V CB 1.459 33.299 31.823 0.028 0.000 0.998 267 V HN 0.830 nan 8.190 nan 0.000 0.424 268 N N 4.117 122.825 118.700 0.013 0.000 2.666 268 N HA -0.233 4.507 4.740 -0.001 0.000 0.274 268 N C 1.330 176.846 175.510 0.011 0.000 1.043 268 N CA 1.348 54.403 53.050 0.009 0.000 0.782 268 N CB -0.729 37.762 38.487 0.006 0.000 0.912 268 N HN 1.577 nan 8.380 nan 0.000 0.556 269 G N -1.115 107.690 108.800 0.009 0.000 2.196 269 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.268 269 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.268 269 G C 0.156 175.065 174.900 0.015 0.000 0.975 269 G CA 1.360 46.466 45.100 0.009 0.000 0.648 269 G HN 0.608 nan 8.290 nan 0.000 0.538 270 K N -0.041 120.372 120.400 0.021 0.000 2.350 270 K HA 0.677 4.997 4.320 -0.001 0.000 0.241 270 K C -0.114 176.509 176.600 0.038 0.000 0.994 270 K CA -0.151 56.155 56.287 0.033 0.000 0.839 270 K CB 1.787 34.308 32.500 0.036 0.000 1.244 270 K HN 0.255 nan 8.250 nan 0.000 0.443 271 T N -0.673 113.920 114.554 0.064 0.000 2.792 271 T HA 0.660 5.009 4.350 -0.001 0.000 0.280 271 T C -0.525 174.274 174.700 0.165 0.000 0.990 271 T CA -0.958 61.180 62.100 0.062 0.000 0.960 271 T CB 0.889 69.802 68.868 0.074 0.000 0.939 271 T HN 0.804 nan 8.240 nan 0.000 0.439 272 R N 1.330 121.904 120.500 0.122 0.000 2.752 272 R HA 0.630 4.969 4.340 -0.001 0.000 0.271 272 R C -1.222 175.210 176.300 0.221 0.000 1.026 272 R CA -1.321 54.931 56.100 0.253 0.000 0.901 272 R CB 1.380 31.765 30.300 0.142 0.000 1.243 272 R HN 0.741 nan 8.270 nan 0.000 0.463 273 K N 1.340 121.953 120.400 0.356 0.000 2.106 273 K HA 0.422 4.741 4.320 -0.001 0.000 0.246 273 K C -0.297 176.444 176.600 0.236 0.000 0.987 273 K CA -0.929 55.556 56.287 0.329 0.000 0.904 273 K CB 1.073 33.785 32.500 0.354 0.000 1.071 273 K HN 0.386 nan 8.250 nan 0.000 0.453 274 L N 1.818 123.172 121.223 0.218 0.000 2.483 274 L HA 0.051 4.391 4.340 -0.001 0.000 0.275 274 L C 0.921 177.989 176.870 0.330 0.000 1.220 274 L CA -0.316 54.625 54.840 0.167 0.000 0.833 274 L CB 0.078 42.183 42.059 0.077 0.000 1.102 274 L HN 0.691 nan 8.230 nan 0.000 0.490 275 H N 3.512 122.655 119.070 0.123 0.000 2.481 275 H HA 0.181 4.736 4.556 -0.001 0.000 0.339 275 H C -2.080 173.241 175.328 -0.012 0.000 1.131 275 H CA -1.992 54.118 56.048 0.105 0.000 1.301 275 H CB 2.096 31.884 29.762 0.043 0.000 1.476 275 H HN 0.269 nan 8.280 nan 0.000 0.529 276 P HA -0.216 nan 4.420 nan 0.000 0.218 276 P C 1.482 178.694 177.300 -0.147 0.000 1.154 276 P CA 1.917 64.796 63.100 -0.367 0.000 0.872 276 P CB 0.189 31.596 31.700 -0.490 0.000 0.790 277 R N 0.325 120.950 120.500 0.208 0.000 2.092 277 R HA -0.113 4.226 4.340 -0.001 0.000 0.231 277 R C 2.013 178.286 176.300 -0.046 0.000 1.119 277 R CA 1.606 57.770 56.100 0.106 0.000 0.970 277 R CB -0.822 29.586 30.300 0.180 0.000 0.864 277 R HN 0.208 nan 8.270 nan 0.000 0.440 278 E N -0.918 119.296 120.200 0.023 0.000 2.152 278 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 278 E C 2.013 178.520 176.600 -0.155 0.000 0.983 278 E CA 1.132 57.492 56.400 -0.066 0.000 0.818 278 E CB -0.085 29.596 29.700 -0.032 0.000 0.758 278 E HN 0.357 nan 8.360 nan 0.000 0.467 279 C N 0.768 119.937 119.300 -0.219 0.000 2.446 279 C HA -0.052 4.407 4.460 -0.001 0.000 0.277 279 C C 2.904 177.473 174.990 -0.702 0.000 1.275 279 C CA 0.813 59.627 59.018 -0.340 0.000 1.727 279 C CB -0.850 26.730 27.740 -0.268 0.000 2.010 279 C HN 0.534 nan 8.230 nan 0.000 0.486 280 A N 0.860 123.043 122.820 -1.061 0.000 1.865 280 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 280 A C 2.206 179.623 177.584 -0.279 0.000 1.191 280 A CA 1.661 53.099 52.037 -0.999 0.000 0.623 280 A CB -0.587 18.061 19.000 -0.585 0.000 0.826 280 A HN 0.654 nan 8.150 nan 0.000 0.444 281 R N -1.068 119.323 120.500 -0.181 0.000 2.083 281 R HA -0.104 4.235 4.340 -0.001 0.000 0.237 281 R C 1.944 178.210 176.300 -0.058 0.000 1.137 281 R CA 1.431 57.489 56.100 -0.071 0.000 0.951 281 R CB -0.774 29.487 30.300 -0.066 0.000 0.851 281 R HN 0.392 nan 8.270 nan 0.000 0.434 282 V N 0.831 120.688 119.914 -0.094 0.000 3.241 282 V HA -0.092 4.028 4.120 -0.001 0.000 0.269 282 V C 1.098 177.185 176.094 -0.011 0.000 1.151 282 V CA 1.292 63.557 62.300 -0.059 0.000 1.158 282 V CB -0.085 31.693 31.823 -0.074 0.000 0.764 282 V HN 0.295 nan 8.190 nan 0.000 0.508 283 M N -0.464 119.144 119.600 0.014 0.000 2.313 283 M HA 0.402 4.881 4.480 -0.001 0.000 0.273 283 M C 1.536 177.945 176.300 0.182 0.000 1.049 283 M CA 0.824 56.209 55.300 0.141 0.000 1.004 283 M CB -0.057 32.688 32.600 0.242 0.000 1.461 283 M HN 0.489 nan 8.290 nan 0.000 0.514 284 G N 0.552 109.405 108.800 0.089 0.000 2.159 284 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.256 284 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.256 284 G C -0.281 174.594 174.900 -0.042 0.000 0.977 284 G CA -0.172 44.931 45.100 0.005 0.000 0.652 284 G HN 0.422 nan 8.290 nan 0.000 0.531 285 Y N 2.021 122.288 120.300 -0.056 0.000 2.359 285 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 285 Y C -1.112 174.791 175.900 0.004 0.000 1.143 285 Y CA -1.662 56.419 58.100 -0.033 0.000 1.318 285 Y CB 0.884 39.315 38.460 -0.048 0.000 1.234 285 Y HN 0.051 nan 8.280 nan 0.000 0.522 286 P HA 0.027 nan 4.420 nan 0.000 0.274 286 P C -0.345 177.054 177.300 0.166 0.000 1.231 286 P CA -0.219 62.948 63.100 0.112 0.000 0.790 286 P CB 1.238 32.989 31.700 0.085 0.000 0.951 287 D N 0.390 120.851 120.400 0.102 0.000 2.384 287 D HA -0.103 4.537 4.640 -0.001 0.000 0.222 287 D C 1.704 178.064 176.300 0.099 0.000 0.976 287 D CA 1.199 55.256 54.000 0.094 0.000 0.915 287 D CB -0.260 40.569 40.800 0.048 0.000 0.896 287 D HN 0.392 nan 8.370 nan 0.000 0.523 288 S N -1.077 114.682 115.700 0.098 0.000 2.527 288 S HA -0.096 4.374 4.470 -0.001 0.000 0.222 288 S C 0.781 175.415 174.600 0.057 0.000 0.985 288 S CA -0.450 57.783 58.200 0.055 0.000 0.921 288 S CB -0.463 62.755 63.200 0.030 0.000 0.772 288 S HN 0.239 nan 8.310 nan 0.000 0.529 289 Y N 3.767 124.102 120.300 0.058 0.000 2.465 289 Y HA 0.243 4.793 4.550 -0.001 0.000 0.331 289 Y C 0.189 176.123 175.900 0.057 0.000 1.102 289 Y CA -0.405 57.741 58.100 0.077 0.000 1.358 289 Y CB 0.385 39.003 38.460 0.263 0.000 1.213 289 Y HN 0.058 nan 8.280 nan 0.000 0.525 290 K N 6.956 127.060 120.400 -0.494 0.000 2.310 290 K HA 0.283 4.603 4.320 -0.001 0.000 0.290 290 K C -0.480 176.012 176.600 -0.181 0.000 1.077 290 K CA -0.555 55.566 56.287 -0.278 0.000 0.922 290 K CB 0.503 32.813 32.500 -0.317 0.000 1.057 290 K HN 0.554 nan 8.250 nan 0.000 0.479 291 V N 0.222 120.191 119.914 0.091 0.000 2.834 291 V HA 0.127 4.247 4.120 -0.001 0.000 0.301 291 V C 0.596 176.734 176.094 0.074 0.000 1.066 291 V CA -0.779 61.639 62.300 0.198 0.000 1.052 291 V CB 0.989 32.990 31.823 0.296 0.000 1.021 291 V HN 0.716 nan 8.190 nan 0.000 0.480 292 H N 5.464 124.532 119.070 -0.004 0.000 2.928 292 H HA 0.158 4.714 4.556 -0.001 0.000 0.338 292 H C -1.487 173.822 175.328 -0.031 0.000 1.047 292 H CA -0.679 55.359 56.048 -0.018 0.000 1.435 292 H CB 1.847 31.598 29.762 -0.018 0.000 1.428 292 H HN 0.617 nan 8.280 nan 0.000 0.590 293 P HA -0.133 nan 4.420 nan 0.000 0.221 293 P C 0.504 177.829 177.300 0.042 0.000 1.145 293 P CA 0.741 63.793 63.100 -0.080 0.000 0.795 293 P CB 0.292 31.900 31.700 -0.153 0.000 0.775 294 S N 0.290 116.136 115.700 0.243 0.000 2.409 294 S HA 0.211 4.681 4.470 -0.001 0.000 0.308 294 S C 1.484 176.103 174.600 0.030 0.000 1.080 294 S CA -0.113 58.158 58.200 0.118 0.000 1.081 294 S CB -0.168 63.072 63.200 0.068 0.000 1.009 294 S HN 0.222 nan 8.310 nan 0.000 0.502 295 T N 2.486 117.021 114.554 -0.032 0.000 2.737 295 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 295 T C 1.984 176.664 174.700 -0.033 0.000 1.040 295 T CA 1.934 63.954 62.100 -0.133 0.000 1.142 295 T CB -0.777 68.018 68.868 -0.122 0.000 0.861 295 T HN 0.563 nan 8.240 nan 0.000 0.456 296 S N 0.572 116.310 115.700 0.065 0.000 2.356 296 S HA -0.181 4.289 4.470 -0.001 0.000 0.223 296 S C 2.339 176.944 174.600 0.009 0.000 1.032 296 S CA 1.198 59.467 58.200 0.115 0.000 1.005 296 S CB -0.534 62.671 63.200 0.009 0.000 0.867 296 S HN 0.507 nan 8.310 nan 0.000 0.449 297 Q N 0.692 120.409 119.800 -0.140 0.000 2.119 297 Q HA 0.065 4.404 4.340 -0.001 0.000 0.201 297 Q C 2.502 178.394 176.000 -0.179 0.000 0.972 297 Q CA 1.457 57.104 55.803 -0.260 0.000 0.847 297 Q CB -0.942 27.461 28.738 -0.558 0.000 0.903 297 Q HN 0.663 nan 8.270 nan 0.000 0.433 298 A N -0.186 122.563 122.820 -0.117 0.000 1.933 298 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 298 A C 1.824 179.402 177.584 -0.011 0.000 1.175 298 A CA 1.122 53.096 52.037 -0.105 0.000 0.628 298 A CB -0.699 18.267 19.000 -0.058 0.000 0.814 298 A HN 0.298 nan 8.150 nan 0.000 0.444 299 Y N 0.026 120.348 120.300 0.035 0.000 2.200 299 Y HA -0.151 4.399 4.550 -0.001 0.000 0.290 299 Y C 2.394 178.294 175.900 0.001 0.000 1.137 299 Y CA 1.684 59.827 58.100 0.072 0.000 1.163 299 Y CB -0.291 38.188 38.460 0.032 0.000 0.988 299 Y HN 0.349 nan 8.280 nan 0.000 0.518 300 K N 0.314 120.757 120.400 0.072 0.000 2.097 300 K HA -0.233 4.087 4.320 -0.001 0.000 0.206 300 K C 1.823 178.364 176.600 -0.099 0.000 1.049 300 K CA 1.728 57.962 56.287 -0.088 0.000 0.933 300 K CB -0.067 32.317 32.500 -0.194 0.000 0.717 300 K HN 0.432 nan 8.250 nan 0.000 0.442 301 Q N -0.619 119.101 119.800 -0.134 0.000 2.049 301 Q HA -0.107 4.232 4.340 -0.001 0.000 0.198 301 Q C 1.957 177.820 176.000 -0.229 0.000 0.971 301 Q CA 1.457 57.132 55.803 -0.215 0.000 0.833 301 Q CB -0.113 28.422 28.738 -0.339 0.000 0.896 301 Q HN 0.250 nan 8.270 nan 0.000 0.434 302 F N 0.394 120.305 119.950 -0.065 0.000 2.293 302 F HA -0.037 4.490 4.527 -0.001 0.000 0.300 302 F C 2.235 178.025 175.800 -0.016 0.000 1.086 302 F CA 1.176 59.121 58.000 -0.093 0.000 1.375 302 F CB -0.709 38.228 39.000 -0.104 0.000 1.045 302 F HN 0.131 nan 8.300 nan 0.000 0.516 303 G N -0.715 108.182 108.800 0.160 0.000 2.421 303 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 303 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 303 G C 1.632 176.579 174.900 0.078 0.000 1.143 303 G CA 0.616 45.782 45.100 0.111 0.000 0.784 303 G HN 0.221 nan 8.290 nan 0.000 0.541 304 N N -0.091 118.638 118.700 0.049 0.000 2.424 304 N HA 0.099 4.838 4.740 -0.001 0.000 0.178 304 N C 1.455 177.014 175.510 0.081 0.000 1.060 304 N CA 0.062 53.147 53.050 0.059 0.000 0.901 304 N CB 0.166 38.681 38.487 0.046 0.000 0.979 304 N HN 0.197 nan 8.380 nan 0.000 0.451 305 S N -0.684 115.071 115.700 0.091 0.000 2.602 305 S HA 0.364 4.833 4.470 -0.001 0.000 0.257 305 S C 0.036 174.725 174.600 0.149 0.000 1.250 305 S CA -0.471 57.812 58.200 0.138 0.000 0.986 305 S CB 0.421 63.711 63.200 0.150 0.000 1.040 305 S HN 0.038 nan 8.310 nan 0.000 0.562 306 V N -0.615 119.403 119.914 0.173 0.000 3.001 306 V HA 0.694 4.814 4.120 -0.001 0.000 0.314 306 V C -0.624 175.529 176.094 0.099 0.000 1.099 306 V CA -0.966 61.384 62.300 0.083 0.000 0.989 306 V CB 1.469 33.233 31.823 -0.099 0.000 1.040 306 V HN 0.466 nan 8.190 nan 0.000 0.434 307 V N 4.896 124.842 119.914 0.053 0.000 2.370 307 V HA 0.147 4.267 4.120 -0.001 0.000 0.257 307 V C 1.628 177.665 176.094 -0.095 0.000 1.064 307 V CA -0.224 62.094 62.300 0.029 0.000 0.975 307 V CB 0.142 32.002 31.823 0.063 0.000 1.067 307 V HN 0.800 nan 8.190 nan 0.000 0.485 308 I N 4.185 124.645 120.570 -0.183 0.000 2.091 308 I HA -0.284 3.886 4.170 -0.001 0.000 0.240 308 I C 2.186 178.154 176.117 -0.247 0.000 1.046 308 I CA 1.876 63.003 61.300 -0.288 0.000 1.306 308 I CB -1.298 36.474 38.000 -0.381 0.000 1.018 308 I HN 0.611 nan 8.210 nan 0.000 0.404 309 N N 1.072 119.656 118.700 -0.193 0.000 2.036 309 N HA -0.181 4.559 4.740 -0.001 0.000 0.199 309 N C 1.915 177.275 175.510 -0.250 0.000 1.036 309 N CA 1.656 54.559 53.050 -0.244 0.000 0.870 309 N CB -1.063 37.408 38.487 -0.028 0.000 1.055 309 N HN 0.233 nan 8.380 nan 0.000 0.436 310 V N 0.521 120.395 119.914 -0.067 0.000 2.324 310 V HA -0.209 3.911 4.120 -0.001 0.000 0.250 310 V C 2.184 178.139 176.094 -0.231 0.000 1.060 310 V CA 1.387 63.609 62.300 -0.131 0.000 1.042 310 V CB -0.616 31.088 31.823 -0.198 0.000 0.650 310 V HN 0.205 nan 8.190 nan 0.000 0.450 311 L N -0.552 120.522 121.223 -0.247 0.000 2.093 311 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 311 L C 2.539 179.361 176.870 -0.079 0.000 1.085 311 L CA 1.687 56.417 54.840 -0.183 0.000 0.755 311 L CB -0.904 40.902 42.059 -0.423 0.000 0.904 311 L HN 0.381 nan 8.230 nan 0.000 0.435 312 Q N -1.811 117.864 119.800 -0.208 0.000 2.050 312 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 312 Q C 2.237 178.165 176.000 -0.120 0.000 0.980 312 Q CA 1.919 57.594 55.803 -0.214 0.000 0.840 312 Q CB -0.315 28.186 28.738 -0.395 0.000 0.898 312 Q HN 0.443 nan 8.270 nan 0.000 0.424 313 Y N 0.542 120.830 120.300 -0.020 0.000 2.145 313 Y HA -0.184 4.366 4.550 -0.001 0.000 0.286 313 Y C 2.116 178.016 175.900 0.000 0.000 1.145 313 Y CA 0.842 58.937 58.100 -0.009 0.000 1.148 313 Y CB -0.446 37.980 38.460 -0.057 0.000 0.981 313 Y HN 0.085 nan 8.280 nan 0.000 0.507 314 I N -0.378 120.242 120.570 0.084 0.000 2.286 314 I HA -0.326 3.844 4.170 -0.001 0.000 0.248 314 I C 2.528 178.641 176.117 -0.006 0.000 1.115 314 I CA 1.219 62.514 61.300 -0.009 0.000 1.392 314 I CB -0.621 37.322 38.000 -0.095 0.000 1.065 314 I HN 0.204 nan 8.210 nan 0.000 0.418 315 A N 0.064 122.926 122.820 0.069 0.000 1.898 315 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 315 A C 2.285 179.916 177.584 0.078 0.000 1.181 315 A CA 1.245 53.321 52.037 0.065 0.000 0.620 315 A CB -0.981 18.083 19.000 0.106 0.000 0.819 315 A HN 0.487 nan 8.150 nan 0.000 0.442 316 Y N 1.292 121.605 120.300 0.020 0.000 2.224 316 Y HA -0.231 4.319 4.550 -0.001 0.000 0.289 316 Y C 2.061 177.993 175.900 0.054 0.000 1.146 316 Y CA 2.135 60.255 58.100 0.034 0.000 1.182 316 Y CB -0.111 38.379 38.460 0.049 0.000 0.983 316 Y HN 0.351 nan 8.280 nan 0.000 0.524 317 N N 0.102 118.938 118.700 0.225 0.000 2.300 317 N HA -0.095 4.645 4.740 -0.001 0.000 0.179 317 N C 1.815 177.499 175.510 0.290 0.000 1.016 317 N CA 1.450 54.603 53.050 0.172 0.000 0.876 317 N CB -0.276 38.212 38.487 0.003 0.000 0.979 317 N HN 0.413 nan 8.380 nan 0.000 0.432 318 I N 0.180 120.918 120.570 0.279 0.000 2.179 318 I HA -0.159 4.010 4.170 -0.001 0.000 0.242 318 I C 2.324 178.528 176.117 0.146 0.000 1.088 318 I CA 1.335 62.750 61.300 0.191 0.000 1.357 318 I CB -0.606 37.309 38.000 -0.143 0.000 1.051 318 I HN 0.158 nan 8.210 nan 0.000 0.409 319 G N -0.463 108.348 108.800 0.017 0.000 2.404 319 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.215 319 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.215 319 G C 1.750 176.611 174.900 -0.065 0.000 1.174 319 G CA 0.834 45.911 45.100 -0.039 0.000 0.780 319 G HN 0.299 nan 8.290 nan 0.000 0.537 320 S N 0.227 115.844 115.700 -0.138 0.000 2.392 320 S HA -0.159 4.311 4.470 -0.001 0.000 0.232 320 S C 2.726 177.314 174.600 -0.020 0.000 1.041 320 S CA 1.693 59.825 58.200 -0.115 0.000 1.026 320 S CB -0.212 62.937 63.200 -0.086 0.000 0.845 320 S HN 0.400 nan 8.310 nan 0.000 0.465 321 S N 1.061 116.770 115.700 0.014 0.000 2.317 321 S HA 0.131 4.601 4.470 -0.001 0.000 0.212 321 S C 1.799 176.399 174.600 -0.001 0.000 1.030 321 S CA 0.890 59.078 58.200 -0.020 0.000 0.970 321 S CB -0.548 62.592 63.200 -0.099 0.000 0.928 321 S HN 0.419 nan 8.310 nan 0.000 0.451 322 L N 2.208 123.442 121.223 0.019 0.000 2.171 322 L HA -0.257 4.083 4.340 -0.001 0.000 0.216 322 L C 1.721 178.602 176.870 0.017 0.000 1.084 322 L CA 1.083 55.942 54.840 0.032 0.000 0.771 322 L CB -0.899 41.206 42.059 0.076 0.000 0.890 322 L HN 0.317 nan 8.230 nan 0.000 0.437 323 N N -0.560 118.154 118.700 0.023 0.000 2.446 323 N HA -0.068 4.671 4.740 -0.001 0.000 0.179 323 N C 0.483 176.024 175.510 0.052 0.000 1.054 323 N CA 0.402 53.463 53.050 0.018 0.000 0.905 323 N CB -0.095 38.394 38.487 0.003 0.000 0.973 323 N HN 0.143 nan 8.380 nan 0.000 0.448 324 F N 2.618 122.522 119.950 -0.077 0.000 2.541 324 F HA 0.111 4.637 4.527 -0.000 0.000 0.347 324 F C 0.255 176.001 175.800 -0.090 0.000 1.242 324 F CA -0.305 57.650 58.000 -0.075 0.000 1.123 324 F CB -0.119 38.837 39.000 -0.073 0.000 1.354 324 F HN -0.241 nan 8.300 nan 0.000 0.621 325 K N 6.214 126.398 120.400 -0.361 0.000 3.122 325 K HA 0.239 4.559 4.320 -0.001 0.000 0.193 325 K C -2.201 174.098 176.600 -0.503 0.000 1.141 325 K CA -1.402 54.668 56.287 -0.361 0.000 0.975 325 K CB 0.028 32.376 32.500 -0.253 0.000 1.173 325 K HN 0.375 nan 8.250 nan 0.000 0.546 326 P HA -0.036 nan 4.420 nan 0.000 0.269 326 P C -0.379 176.723 177.300 -0.330 0.000 1.215 326 P CA 0.030 62.824 63.100 -0.509 0.000 0.780 326 P CB 0.614 31.938 31.700 -0.626 0.000 0.898 327 Y N 0.000 120.206 120.300 -0.157 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.041 58.100 -0.098 0.000 1.940 327 Y CB 0.000 38.416 38.460 -0.073 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758