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 3mht_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER 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 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.149 0.000 1.302 2 I N 1.092 121.586 120.570 -0.126 0.000 2.740 2 I HA 0.513 4.683 4.170 -0.001 0.000 0.303 2 I C -0.699 175.361 176.117 -0.095 0.000 1.044 2 I CA -0.159 61.079 61.300 -0.102 0.000 1.064 2 I CB 2.273 40.193 38.000 -0.133 0.000 1.249 2 I HN 0.831 nan 8.210 nan 0.000 0.433 3 E N 5.171 125.332 120.200 -0.065 0.000 2.301 3 E HA 0.527 4.876 4.350 -0.001 0.000 0.275 3 E C -1.262 175.303 176.600 -0.058 0.000 1.030 3 E CA -0.305 56.066 56.400 -0.049 0.000 0.852 3 E CB 0.905 30.586 29.700 -0.031 0.000 1.060 3 E HN 0.402 nan 8.360 nan 0.000 0.401 4 I N 3.882 124.428 120.570 -0.040 0.000 2.582 4 I HA 0.198 4.368 4.170 -0.001 0.000 0.292 4 I C 0.539 176.661 176.117 0.008 0.000 1.066 4 I CA -0.527 60.754 61.300 -0.032 0.000 1.053 4 I CB 1.963 39.957 38.000 -0.010 0.000 1.241 4 I HN 0.534 nan 8.210 nan 0.000 0.421 5 K N 1.985 122.396 120.400 0.017 0.000 2.365 5 K HA 0.123 4.442 4.320 -0.001 0.000 0.195 5 K C -0.422 176.224 176.600 0.076 0.000 1.079 5 K CA 0.255 56.564 56.287 0.037 0.000 0.979 5 K CB 0.354 32.866 32.500 0.020 0.000 0.929 5 K HN 0.573 nan 8.250 nan 0.000 0.523 6 D N 2.731 123.209 120.400 0.130 0.000 2.551 6 D HA 0.029 4.668 4.640 -0.001 0.000 0.223 6 D C -0.771 175.656 176.300 0.212 0.000 1.144 6 D CA 0.133 54.249 54.000 0.195 0.000 1.025 6 D CB 0.362 41.366 40.800 0.341 0.000 1.085 6 D HN -0.161 nan 8.370 nan 0.000 0.506 7 K N 2.339 122.812 120.400 0.121 0.000 2.034 7 K HA -0.037 4.283 4.320 -0.001 0.000 0.225 7 K C 0.983 177.620 176.600 0.060 0.000 1.190 7 K CA -0.060 56.285 56.287 0.097 0.000 1.152 7 K CB 0.422 32.964 32.500 0.070 0.000 1.300 7 K HN 0.340 nan 8.250 nan 0.000 0.268 8 Q N 0.582 120.401 119.800 0.032 0.000 2.234 8 Q HA -0.132 4.207 4.340 -0.001 0.000 0.206 8 Q C 1.251 177.235 176.000 -0.025 0.000 0.980 8 Q CA 1.286 57.051 55.803 -0.063 0.000 0.869 8 Q CB 0.060 28.642 28.738 -0.260 0.000 0.912 8 Q HN 0.563 nan 8.270 nan 0.000 0.436 9 L N 1.029 122.259 121.223 0.013 0.000 2.728 9 L HA 0.144 4.483 4.340 -0.001 0.000 0.235 9 L C 0.210 177.115 176.870 0.059 0.000 1.197 9 L CA -0.330 54.532 54.840 0.036 0.000 0.992 9 L CB -0.069 42.017 42.059 0.045 0.000 1.263 9 L HN -0.142 nan 8.230 nan 0.000 0.484 10 T N 0.916 115.500 114.554 0.050 0.000 2.908 10 T HA 0.251 4.600 4.350 -0.001 0.000 0.301 10 T C 1.314 176.048 174.700 0.056 0.000 1.019 10 T CA 0.978 63.111 62.100 0.056 0.000 1.152 10 T CB 0.970 69.865 68.868 0.045 0.000 0.966 10 T HN 0.631 nan 8.240 nan 0.000 0.540 11 G N 2.430 111.270 108.800 0.067 0.000 2.176 11 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.253 11 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.253 11 G C 0.037 174.983 174.900 0.077 0.000 0.979 11 G CA -0.275 44.862 45.100 0.063 0.000 0.641 11 G HN 0.653 nan 8.290 nan 0.000 0.530 12 L N 0.066 121.351 121.223 0.103 0.000 2.360 12 L HA 0.730 5.070 4.340 -0.001 0.000 0.271 12 L C 0.874 177.855 176.870 0.185 0.000 1.057 12 L CA -1.054 53.864 54.840 0.131 0.000 0.803 12 L CB 1.262 43.403 42.059 0.136 0.000 1.207 12 L HN 0.121 nan 8.230 nan 0.000 0.445 13 R N 1.969 122.586 120.500 0.195 0.000 2.589 13 R HA 0.672 5.012 4.340 -0.001 0.000 0.293 13 R C -1.204 175.291 176.300 0.324 0.000 0.963 13 R CA -0.532 55.690 56.100 0.203 0.000 0.905 13 R CB 1.853 32.231 30.300 0.129 0.000 1.144 13 R HN 0.452 nan 8.270 nan 0.000 0.459 14 F N -0.123 119.897 119.950 0.118 0.000 2.613 14 F HA 0.611 5.138 4.527 -0.001 0.000 0.310 14 F C -1.354 174.469 175.800 0.038 0.000 1.085 14 F CA -1.536 56.533 58.000 0.114 0.000 0.945 14 F CB 1.100 40.172 39.000 0.121 0.000 1.298 14 F HN 0.107 nan 8.300 nan 0.000 0.455 15 I N 2.245 122.849 120.570 0.056 0.000 2.359 15 I HA 0.237 4.407 4.170 -0.001 0.000 0.294 15 I C -0.575 175.561 176.117 0.033 0.000 0.987 15 I CA -0.607 60.625 61.300 -0.112 0.000 1.225 15 I CB 1.107 38.895 38.000 -0.353 0.000 1.366 15 I HN 0.634 nan 8.210 nan 0.000 0.466 16 D N 7.284 127.639 120.400 -0.075 0.000 2.557 16 D HA 0.307 4.947 4.640 -0.001 0.000 0.236 16 D C -0.298 175.892 176.300 -0.183 0.000 1.154 16 D CA -0.247 53.741 54.000 -0.020 0.000 0.985 16 D CB 0.045 40.876 40.800 0.051 0.000 1.010 16 D HN 0.296 nan 8.370 nan 0.000 0.516 17 L N 2.498 123.611 121.223 -0.185 0.000 2.397 17 L HA 0.254 4.593 4.340 -0.001 0.000 0.271 17 L C 0.439 177.211 176.870 -0.164 0.000 1.148 17 L CA -0.709 53.933 54.840 -0.330 0.000 0.825 17 L CB 0.226 42.081 42.059 -0.340 0.000 1.117 17 L HN 0.323 nan 8.230 nan 0.000 0.456 18 F N 0.718 120.555 119.950 -0.189 0.000 2.983 18 F HA -0.283 4.244 4.527 -0.001 0.000 0.288 18 F C 1.511 177.237 175.800 -0.123 0.000 0.980 18 F CA 0.464 58.368 58.000 -0.159 0.000 0.965 18 F CB -1.853 37.070 39.000 -0.127 0.000 0.967 18 F HN 0.635 nan 8.300 nan 0.000 0.800 19 A N 0.460 123.237 122.820 -0.072 0.000 1.927 19 A HA 0.175 4.495 4.320 -0.001 0.000 0.220 19 A C 2.567 180.218 177.584 0.113 0.000 1.185 19 A CA 2.486 54.502 52.037 -0.036 0.000 0.639 19 A CB -1.101 17.675 19.000 -0.373 0.000 0.820 19 A HN 2.069 nan 8.150 nan 0.000 0.451 20 G N -1.197 107.651 108.800 0.080 0.000 2.622 20 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.307 20 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.307 20 G C 0.877 175.922 174.900 0.243 0.000 1.226 20 G CA 0.540 45.725 45.100 0.141 0.000 0.997 20 G HN 0.769 nan 8.290 nan 0.000 0.551 21 L N 1.786 123.163 121.223 0.256 0.000 2.291 21 L HA 0.303 4.642 4.340 -0.001 0.000 0.214 21 L C 2.470 179.723 176.870 0.639 0.000 1.120 21 L CA 1.430 56.484 54.840 0.356 0.000 0.799 21 L CB -0.432 41.702 42.059 0.125 0.000 0.925 21 L HN 1.952 nan 8.230 nan 0.000 0.446 22 G N -1.363 107.793 108.800 0.593 0.000 2.168 22 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.197 22 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.197 22 G C 0.906 176.064 174.900 0.430 0.000 0.997 22 G CA 0.086 45.569 45.100 0.637 0.000 0.658 22 G HN 0.382 nan 8.290 nan 0.000 0.513 23 G N 0.421 109.443 108.800 0.370 0.000 2.505 23 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.220 23 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.220 23 G C 1.460 176.379 174.900 0.031 0.000 1.145 23 G CA 1.670 46.856 45.100 0.143 0.000 0.761 23 G HN 0.517 nan 8.290 nan 0.000 0.571 24 F N 0.630 120.589 119.950 0.015 0.000 2.234 24 F HA 0.067 4.594 4.527 -0.001 0.000 0.299 24 F C 2.725 178.488 175.800 -0.062 0.000 1.087 24 F CA 1.468 59.416 58.000 -0.087 0.000 1.340 24 F CB -0.031 38.911 39.000 -0.096 0.000 1.031 24 F HN 0.066 nan 8.300 nan 0.000 0.500 25 R N 0.518 121.171 120.500 0.256 0.000 2.061 25 R HA -0.132 4.207 4.340 -0.001 0.000 0.230 25 R C 2.264 178.635 176.300 0.118 0.000 1.140 25 R CA 1.400 57.662 56.100 0.271 0.000 0.940 25 R CB -0.733 29.549 30.300 -0.030 0.000 0.839 25 R HN 0.271 nan 8.270 nan 0.000 0.429 26 L N 0.780 122.068 121.223 0.109 0.000 2.021 26 L HA -0.272 4.067 4.340 -0.001 0.000 0.215 26 L C 2.744 179.595 176.870 -0.032 0.000 1.074 26 L CA 1.696 56.585 54.840 0.083 0.000 0.760 26 L CB -0.640 41.437 42.059 0.031 0.000 0.889 26 L HN 0.459 nan 8.230 nan 0.000 0.433 27 A N -0.090 122.655 122.820 -0.126 0.000 1.845 27 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 27 A C 2.142 179.636 177.584 -0.149 0.000 1.195 27 A CA 1.510 53.437 52.037 -0.185 0.000 0.616 27 A CB -0.793 18.026 19.000 -0.301 0.000 0.832 27 A HN 0.363 nan 8.150 nan 0.000 0.443 28 L N -0.881 120.204 121.223 -0.229 0.000 2.131 28 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 28 L C 2.548 179.361 176.870 -0.094 0.000 1.092 28 L CA 1.789 56.459 54.840 -0.284 0.000 0.759 28 L CB -0.837 40.707 42.059 -0.859 0.000 0.903 28 L HN 0.559 nan 8.230 nan 0.000 0.435 29 E N 0.106 120.315 120.200 0.014 0.000 2.150 29 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 29 E C 2.132 178.772 176.600 0.068 0.000 0.985 29 E CA 1.257 57.725 56.400 0.114 0.000 0.814 29 E CB 0.137 29.930 29.700 0.156 0.000 0.752 29 E HN 0.466 nan 8.360 nan 0.000 0.466 30 S N -0.881 114.834 115.700 0.026 0.000 2.555 30 S HA -0.067 4.402 4.470 -0.001 0.000 0.230 30 S C 1.651 176.268 174.600 0.029 0.000 0.978 30 S CA 0.355 58.566 58.200 0.017 0.000 0.934 30 S CB -0.080 63.107 63.200 -0.022 0.000 0.766 30 S HN 0.251 nan 8.310 nan 0.000 0.533 31 C N 0.621 119.943 119.300 0.037 0.000 3.038 31 C HA 0.672 5.132 4.460 -0.001 0.000 0.279 31 C C 1.977 177.007 174.990 0.066 0.000 1.276 31 C CA -0.181 58.874 59.018 0.062 0.000 1.697 31 C CB -0.768 27.007 27.740 0.059 0.000 2.032 31 C HN 0.830 nan 8.230 nan 0.000 0.636 32 G N 0.605 109.448 108.800 0.072 0.000 2.179 32 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.220 32 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.220 32 G C 0.197 175.158 174.900 0.102 0.000 0.990 32 G CA 0.232 45.379 45.100 0.079 0.000 0.646 32 G HN 0.804 nan 8.290 nan 0.000 0.517 33 A N 0.053 122.952 122.820 0.130 0.000 2.249 33 A HA 0.788 5.107 4.320 -0.001 0.000 0.281 33 A C 0.421 178.172 177.584 0.279 0.000 1.127 33 A CA 0.575 52.737 52.037 0.208 0.000 0.833 33 A CB 0.415 19.556 19.000 0.236 0.000 1.140 33 A HN 1.410 nan 8.150 nan 0.000 0.502 34 E N -1.051 119.342 120.200 0.320 0.000 2.278 34 E HA 0.404 4.754 4.350 -0.001 0.000 0.272 34 E C -1.218 175.301 176.600 -0.135 0.000 0.890 34 E CA -0.688 55.805 56.400 0.155 0.000 0.770 34 E CB 1.103 30.846 29.700 0.073 0.000 1.212 34 E HN 0.580 nan 8.360 nan 0.000 0.415 35 C N 4.617 123.630 119.300 -0.479 0.000 2.540 35 C HA 0.221 4.681 4.460 -0.001 0.000 0.377 35 C C 1.473 176.210 174.990 -0.422 0.000 1.274 35 C CA -0.046 58.374 59.018 -0.996 0.000 1.718 35 C CB -0.941 26.231 27.740 -0.946 0.000 2.391 35 C HN 0.691 nan 8.230 nan 0.000 0.565 36 V N 3.972 123.697 119.914 -0.315 0.000 3.608 36 V HA 0.292 4.412 4.120 -0.001 0.000 0.269 36 V C 0.084 176.182 176.094 0.007 0.000 1.245 36 V CA 0.281 62.520 62.300 -0.102 0.000 1.138 36 V CB -1.280 30.522 31.823 -0.034 0.000 0.841 36 V HN 0.851 nan 8.190 nan 0.000 0.451 37 Y N 0.569 120.735 120.300 -0.222 0.000 2.565 37 Y HA 0.609 5.158 4.550 -0.001 0.000 0.330 37 Y C -0.893 174.892 175.900 -0.192 0.000 1.150 37 Y CA -0.485 57.512 58.100 -0.173 0.000 1.055 37 Y CB 1.597 39.956 38.460 -0.169 0.000 1.337 37 Y HN 0.166 nan 8.280 nan 0.000 0.457 38 S N 5.156 120.354 115.700 -0.837 0.000 2.549 38 S HA 0.632 5.102 4.470 -0.001 0.000 0.280 38 S C -1.905 172.089 174.600 -1.010 0.000 1.109 38 S CA -0.893 56.869 58.200 -0.731 0.000 0.905 38 S CB 2.274 65.232 63.200 -0.404 0.000 1.081 38 S HN 0.788 nan 8.310 nan 0.000 0.477 39 N N 0.780 119.036 118.700 -0.740 0.000 2.371 39 N HA 0.500 5.239 4.740 -0.001 0.000 0.291 39 N C -1.983 173.259 175.510 -0.447 0.000 1.053 39 N CA -0.054 52.633 53.050 -0.604 0.000 0.870 39 N CB 2.196 40.344 38.487 -0.565 0.000 1.503 39 N HN 0.867 nan 8.380 nan 0.000 0.485 40 E N 3.334 123.347 120.200 -0.312 0.000 2.481 40 E HA 0.186 4.536 4.350 -0.001 0.000 0.301 40 E C -0.259 176.364 176.600 0.038 0.000 0.948 40 E CA -0.650 55.660 56.400 -0.150 0.000 0.804 40 E CB 0.015 29.610 29.700 -0.175 0.000 1.265 40 E HN 0.507 nan 8.360 nan 0.000 0.406 41 W N 3.972 125.230 121.300 -0.069 0.000 2.630 41 W HA 0.347 5.007 4.660 -0.001 0.000 0.271 41 W C 0.239 176.736 176.519 -0.035 0.000 1.244 41 W CA 0.480 57.796 57.345 -0.048 0.000 1.353 41 W CB -0.756 28.695 29.460 -0.015 0.000 1.080 41 W HN 0.529 nan 8.180 nan 0.000 0.594 42 D N 3.178 123.869 120.400 0.486 0.000 2.451 42 D HA -0.118 4.522 4.640 -0.001 0.000 0.254 42 D C 1.464 177.769 176.300 0.008 0.000 1.204 42 D CA 0.634 54.710 54.000 0.128 0.000 0.896 42 D CB 1.081 42.015 40.800 0.224 0.000 1.136 42 D HN 0.190 nan 8.370 nan 0.000 0.499 43 K N 3.722 124.027 120.400 -0.158 0.000 2.059 43 K HA -0.274 4.046 4.320 -0.001 0.000 0.212 43 K C 1.238 177.687 176.600 -0.252 0.000 1.050 43 K CA 1.627 57.749 56.287 -0.274 0.000 0.927 43 K CB -0.153 32.045 32.500 -0.502 0.000 0.714 43 K HN 0.523 nan 8.250 nan 0.000 0.447 44 Y N 0.131 120.412 120.300 -0.032 0.000 2.263 44 Y HA -0.028 4.522 4.550 -0.001 0.000 0.292 44 Y C 2.473 178.360 175.900 -0.022 0.000 1.130 44 Y CA 0.919 58.967 58.100 -0.087 0.000 1.179 44 Y CB -0.565 37.701 38.460 -0.323 0.000 0.998 44 Y HN 0.216 nan 8.280 nan 0.000 0.532 45 A N 0.119 123.018 122.820 0.132 0.000 1.898 45 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 45 A C 2.113 179.791 177.584 0.156 0.000 1.181 45 A CA 1.705 53.821 52.037 0.132 0.000 0.620 45 A CB -0.723 18.348 19.000 0.119 0.000 0.819 45 A HN 0.510 nan 8.150 nan 0.000 0.442 46 Q N -0.472 119.387 119.800 0.098 0.000 2.096 46 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 46 Q C 2.013 178.105 176.000 0.152 0.000 0.982 46 Q CA 1.829 57.684 55.803 0.088 0.000 0.850 46 Q CB -0.224 28.529 28.738 0.025 0.000 0.901 46 Q HN 0.776 nan 8.270 nan 0.000 0.422 47 E N -0.151 120.140 120.200 0.152 0.000 2.058 47 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 47 E C 2.155 178.852 176.600 0.162 0.000 0.997 47 E CA 1.791 58.289 56.400 0.164 0.000 0.801 47 E CB -0.146 29.699 29.700 0.241 0.000 0.746 47 E HN 0.381 nan 8.360 nan 0.000 0.450 48 V N -1.133 118.920 119.914 0.232 0.000 2.548 48 V HA -0.224 3.896 4.120 -0.001 0.000 0.249 48 V C 2.103 178.278 176.094 0.134 0.000 1.055 48 V CA 1.427 63.813 62.300 0.142 0.000 1.065 48 V CB -0.944 30.991 31.823 0.187 0.000 0.681 48 V HN 0.194 nan 8.190 nan 0.000 0.462 49 Y N 1.816 122.195 120.300 0.132 0.000 2.097 49 Y HA -0.225 4.325 4.550 -0.001 0.000 0.282 49 Y C 2.814 178.809 175.900 0.159 0.000 1.152 49 Y CA 2.600 60.847 58.100 0.246 0.000 1.136 49 Y CB -0.253 38.359 38.460 0.254 0.000 0.975 49 Y HN 0.432 nan 8.280 nan 0.000 0.498 50 E N -0.232 120.136 120.200 0.280 0.000 2.085 50 E HA -0.310 4.039 4.350 -0.001 0.000 0.194 50 E C 2.344 178.936 176.600 -0.015 0.000 0.994 50 E CA 1.610 58.090 56.400 0.134 0.000 0.801 50 E CB -0.342 29.425 29.700 0.113 0.000 0.743 50 E HN 0.578 nan 8.360 nan 0.000 0.453 51 M N 0.306 119.870 119.600 -0.059 0.000 2.279 51 M HA -0.131 4.349 4.480 -0.001 0.000 0.264 51 M C 0.929 177.056 176.300 -0.288 0.000 1.062 51 M CA 1.369 56.578 55.300 -0.151 0.000 1.099 51 M CB 0.150 32.656 32.600 -0.157 0.000 1.394 51 M HN 0.092 nan 8.290 nan 0.000 0.426 52 N N -1.529 116.900 118.700 -0.452 0.000 2.184 52 N HA 0.099 4.839 4.740 -0.001 0.000 0.206 52 N C -0.118 174.770 175.510 -1.037 0.000 1.151 52 N CA 0.374 52.936 53.050 -0.812 0.000 0.878 52 N CB 0.789 38.542 38.487 -1.223 0.000 1.014 52 N HN 0.307 nan 8.380 nan 0.000 0.512 53 F N -0.892 118.934 119.950 -0.207 0.000 2.925 53 F HA 0.295 4.822 4.527 -0.001 0.000 0.355 53 F C 1.557 177.288 175.800 -0.115 0.000 1.073 53 F CA 0.057 57.932 58.000 -0.207 0.000 1.127 53 F CB 0.358 39.104 39.000 -0.423 0.000 1.123 53 F HN -0.053 nan 8.300 nan 0.000 0.551 54 G N 0.773 109.599 108.800 0.043 0.000 2.184 54 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.264 54 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.264 54 G C 0.138 175.091 174.900 0.088 0.000 0.975 54 G CA 0.326 45.454 45.100 0.047 0.000 0.642 54 G HN 0.383 nan 8.290 nan 0.000 0.536 55 E N -0.417 119.875 120.200 0.153 0.000 2.235 55 E HA 0.616 4.965 4.350 -0.001 0.000 0.265 55 E C -0.345 176.407 176.600 0.254 0.000 0.940 55 E CA -0.944 55.565 56.400 0.181 0.000 0.819 55 E CB 1.831 31.656 29.700 0.208 0.000 1.206 55 E HN 0.175 nan 8.360 nan 0.000 0.409 56 K N 2.417 122.912 120.400 0.159 0.000 2.413 56 K HA 0.385 4.705 4.320 -0.001 0.000 0.257 56 K C -2.688 173.924 176.600 0.021 0.000 0.946 56 K CA -1.970 54.384 56.287 0.113 0.000 0.823 56 K CB 1.197 33.734 32.500 0.061 0.000 1.109 56 K HN 0.144 nan 8.250 nan 0.000 0.427 57 P HA 0.010 nan 4.420 nan 0.000 0.272 57 P C -0.841 176.356 177.300 -0.172 0.000 1.230 57 P CA -0.341 62.604 63.100 -0.258 0.000 0.788 57 P CB 0.662 32.094 31.700 -0.446 0.000 0.949 58 E N 0.078 120.145 120.200 -0.222 0.000 2.392 58 E HA 0.336 4.686 4.350 -0.001 0.000 0.256 58 E C 0.824 177.384 176.600 -0.066 0.000 1.145 58 E CA -0.315 56.035 56.400 -0.083 0.000 0.929 58 E CB 0.262 29.973 29.700 0.019 0.000 0.998 58 E HN 0.537 nan 8.360 nan 0.000 0.442 59 G N 1.037 109.842 108.800 0.008 0.000 2.485 59 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.260 59 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.260 59 G C -0.502 174.443 174.900 0.076 0.000 1.459 59 G CA -0.363 44.776 45.100 0.066 0.000 1.060 59 G HN 0.693 nan 8.290 nan 0.000 0.546 60 D N -0.520 119.998 120.400 0.196 0.000 3.659 60 D HA -0.133 4.507 4.640 -0.001 0.000 0.218 60 D C 1.456 177.756 176.300 -0.001 0.000 1.220 60 D CA -0.060 54.049 54.000 0.182 0.000 0.803 60 D CB 0.169 41.165 40.800 0.326 0.000 1.180 60 D HN 0.174 nan 8.370 nan 0.000 0.610 61 I N 3.849 124.328 120.570 -0.152 0.000 2.361 61 I HA -0.261 3.909 4.170 -0.001 0.000 0.251 61 I C 2.331 178.390 176.117 -0.097 0.000 1.133 61 I CA 2.051 63.244 61.300 -0.179 0.000 1.413 61 I CB -0.447 37.319 38.000 -0.389 0.000 1.073 61 I HN 0.633 nan 8.210 nan 0.000 0.424 62 T N -0.786 113.729 114.554 -0.066 0.000 2.929 62 T HA -0.228 4.121 4.350 -0.001 0.000 0.271 62 T C 1.266 175.970 174.700 0.007 0.000 1.085 62 T CA 1.174 63.266 62.100 -0.013 0.000 1.125 62 T CB -0.602 68.278 68.868 0.021 0.000 0.874 62 T HN 0.704 nan 8.240 nan 0.000 0.494 63 Q N 0.628 120.439 119.800 0.019 0.000 2.404 63 Q HA 0.553 4.893 4.340 -0.001 0.000 0.368 63 Q C -1.120 174.888 176.000 0.012 0.000 0.939 63 Q CA -0.591 55.227 55.803 0.024 0.000 1.099 63 Q CB 0.574 29.340 28.738 0.046 0.000 1.284 63 Q HN 0.298 nan 8.270 nan 0.000 0.421 64 V N 2.166 122.076 119.914 -0.006 0.000 2.409 64 V HA 0.178 4.298 4.120 -0.001 0.000 0.290 64 V C -0.377 175.698 176.094 -0.032 0.000 1.017 64 V CA -1.021 61.272 62.300 -0.013 0.000 0.841 64 V CB 1.493 33.313 31.823 -0.005 0.000 1.003 64 V HN 0.501 nan 8.190 nan 0.000 0.426 65 N N 4.467 123.148 118.700 -0.032 0.000 2.417 65 N HA -0.049 4.690 4.740 -0.001 0.000 0.272 65 N C 1.635 177.109 175.510 -0.060 0.000 1.304 65 N CA 0.340 53.367 53.050 -0.038 0.000 0.906 65 N CB 0.817 39.284 38.487 -0.033 0.000 1.135 65 N HN 0.798 nan 8.380 nan 0.000 0.483 66 E N 4.507 124.674 120.200 -0.056 0.000 2.169 66 E HA -0.320 4.030 4.350 -0.001 0.000 0.202 66 E C 0.535 177.091 176.600 -0.073 0.000 1.016 66 E CA 1.541 57.902 56.400 -0.065 0.000 0.817 66 E CB -0.283 29.390 29.700 -0.045 0.000 0.736 66 E HN 0.680 nan 8.360 nan 0.000 0.462 67 K N 0.335 120.700 120.400 -0.059 0.000 2.152 67 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 67 K C 2.189 178.741 176.600 -0.080 0.000 1.048 67 K CA 1.690 57.944 56.287 -0.056 0.000 0.933 67 K CB -0.287 32.188 32.500 -0.041 0.000 0.721 67 K HN 0.162 nan 8.250 nan 0.000 0.447 68 T N 1.307 115.799 114.554 -0.102 0.000 2.929 68 T HA -0.056 4.294 4.350 -0.001 0.000 0.271 68 T C 0.755 175.313 174.700 -0.237 0.000 1.085 68 T CA 0.559 62.577 62.100 -0.136 0.000 1.125 68 T CB -0.125 68.670 68.868 -0.122 0.000 0.874 68 T HN -0.001 nan 8.240 nan 0.000 0.494 69 I N 2.475 122.882 120.570 -0.273 0.000 2.556 69 I HA 0.185 4.355 4.170 -0.001 0.000 0.284 69 I C -2.064 173.936 176.117 -0.196 0.000 1.114 69 I CA -2.286 58.776 61.300 -0.396 0.000 1.418 69 I CB 0.521 38.337 38.000 -0.305 0.000 1.394 69 I HN -0.052 nan 8.210 nan 0.000 0.552 70 P HA 0.064 nan 4.420 nan 0.000 0.272 70 P C -0.925 176.429 177.300 0.089 0.000 1.240 70 P CA -0.378 62.694 63.100 -0.047 0.000 0.791 70 P CB 0.412 32.085 31.700 -0.045 0.000 0.978 71 D N 0.714 121.148 120.400 0.056 0.000 2.400 71 D HA 0.118 4.758 4.640 -0.001 0.000 0.238 71 D C 0.187 176.571 176.300 0.140 0.000 1.157 71 D CA 0.971 54.995 54.000 0.041 0.000 0.889 71 D CB 0.162 40.966 40.800 0.007 0.000 1.199 71 D HN 0.629 nan 8.370 nan 0.000 0.436 72 H N -2.650 116.437 119.070 0.028 0.000 3.037 72 H HA 0.294 4.849 4.556 -0.001 0.000 0.336 72 H C -0.773 174.608 175.328 0.089 0.000 1.323 72 H CA -0.739 55.345 56.048 0.060 0.000 1.159 72 H CB 1.029 30.829 29.762 0.064 0.000 1.882 72 H HN 0.019 nan 8.280 nan 0.000 0.535 73 D N 0.637 121.159 120.400 0.204 0.000 2.431 73 D HA 0.178 4.818 4.640 -0.001 0.000 0.235 73 D C 0.343 176.781 176.300 0.230 0.000 0.980 73 D CA 0.851 54.943 54.000 0.154 0.000 0.912 73 D CB 1.185 42.073 40.800 0.147 0.000 1.056 73 D HN 0.374 nan 8.370 nan 0.000 0.494 74 I N 1.567 122.336 120.570 0.332 0.000 2.433 74 I HA 0.275 4.445 4.170 -0.001 0.000 0.292 74 I C -0.630 175.723 176.117 0.394 0.000 1.001 74 I CA -0.763 60.730 61.300 0.323 0.000 1.119 74 I CB 2.853 41.021 38.000 0.280 0.000 1.289 74 I HN -0.177 nan 8.210 nan 0.000 0.438 75 L N 6.392 127.798 121.223 0.305 0.000 2.296 75 L HA 0.551 4.891 4.340 -0.001 0.000 0.286 75 L C -1.090 175.857 176.870 0.129 0.000 1.023 75 L CA -0.143 54.821 54.840 0.206 0.000 0.812 75 L CB 0.990 43.158 42.059 0.182 0.000 1.223 75 L HN 0.669 nan 8.230 nan 0.000 0.421 76 C N 4.751 124.071 119.300 0.034 0.000 2.351 76 C HA 0.931 5.390 4.460 -0.001 0.000 0.326 76 C C 0.091 174.809 174.990 -0.453 0.000 1.272 76 C CA -0.504 58.342 59.018 -0.286 0.000 1.650 76 C CB 0.643 28.250 27.740 -0.221 0.000 2.257 76 C HN 0.909 nan 8.230 nan 0.000 0.505 77 A N 1.944 124.371 122.820 -0.654 0.000 2.500 77 A HA 0.679 4.999 4.320 -0.001 0.000 0.291 77 A C -0.307 177.093 177.584 -0.305 0.000 1.048 77 A CA -0.106 51.761 52.037 -0.282 0.000 0.791 77 A CB 0.507 19.597 19.000 0.149 0.000 1.309 77 A HN 1.177 nan 8.150 nan 0.000 0.397 78 G N 2.621 111.241 108.800 -0.300 0.000 3.628 78 G HA2 0.535 4.494 3.960 -0.001 0.000 0.328 78 G HA3 0.535 4.494 3.960 -0.001 0.000 0.328 78 G C 0.036 174.669 174.900 -0.445 0.000 1.200 78 G CA -0.500 44.412 45.100 -0.313 0.000 1.364 78 G HN 1.046 nan 8.290 nan 0.000 0.503 79 F N 0.907 120.494 119.950 -0.606 0.000 2.589 79 F HA 0.445 4.971 4.527 -0.001 0.000 0.352 79 F C -2.114 173.327 175.800 -0.598 0.000 1.168 79 F CA -3.277 54.117 58.000 -1.010 0.000 1.353 79 F CB -0.695 37.815 39.000 -0.818 0.000 1.116 79 F HN 0.059 nan 8.300 nan 0.000 0.608 80 P HA -0.067 nan 4.420 nan 0.000 0.264 80 P C 0.296 177.552 177.300 -0.073 0.000 1.173 80 P CA 0.350 63.355 63.100 -0.158 0.000 0.761 80 P CB 0.232 31.904 31.700 -0.046 0.000 0.794 81 C N 0.860 120.144 119.300 -0.028 0.000 3.491 81 C HA 0.230 4.690 4.460 -0.001 0.000 0.298 81 C C 1.792 176.871 174.990 0.148 0.000 1.424 81 C CA -0.077 58.978 59.018 0.063 0.000 1.772 81 C CB -1.128 26.557 27.740 -0.091 0.000 2.447 81 C HN 0.429 nan 8.230 nan 0.000 0.670 82 Q N 2.848 122.711 119.800 0.105 0.000 2.152 82 Q HA -0.044 4.296 4.340 -0.001 0.000 0.206 82 Q C 2.213 178.207 176.000 -0.010 0.000 0.985 82 Q CA 2.366 58.210 55.803 0.067 0.000 0.863 82 Q CB -0.411 28.360 28.738 0.055 0.000 0.904 82 Q HN 0.815 nan 8.270 nan 0.000 0.422 83 A N -1.192 121.577 122.820 -0.084 0.000 2.261 83 A HA 0.095 4.415 4.320 -0.001 0.000 0.208 83 A C 0.512 177.615 177.584 -0.802 0.000 1.223 83 A CA 0.446 52.235 52.037 -0.413 0.000 0.833 83 A CB -0.233 18.446 19.000 -0.535 0.000 0.830 83 A HN 0.391 nan 8.150 nan 0.000 0.483 84 F N -2.111 117.769 119.950 -0.117 0.000 2.975 84 F HA 0.254 4.780 4.527 -0.001 0.000 0.366 84 F C 1.066 176.849 175.800 -0.028 0.000 1.071 84 F CA -0.195 57.705 58.000 -0.167 0.000 1.102 84 F CB -0.095 38.839 39.000 -0.111 0.000 1.176 84 F HN 0.059 nan 8.300 nan 0.000 0.545 85 S N 1.550 117.338 115.700 0.147 0.000 2.572 85 S HA 0.151 4.620 4.470 -0.001 0.000 0.279 85 S C 1.573 176.223 174.600 0.083 0.000 1.341 85 S CA -0.385 57.874 58.200 0.100 0.000 1.043 85 S CB 0.513 63.755 63.200 0.070 0.000 0.887 85 S HN 0.385 nan 8.310 nan 0.000 0.516 86 I N 3.883 124.497 120.570 0.073 0.000 2.335 86 I HA -0.124 4.045 4.170 -0.001 0.000 0.251 86 I C 2.262 178.407 176.117 0.047 0.000 1.129 86 I CA 1.376 62.712 61.300 0.060 0.000 1.402 86 I CB -0.266 37.763 38.000 0.048 0.000 1.069 86 I HN 0.735 nan 8.210 nan 0.000 0.424 87 S N -0.052 115.676 115.700 0.046 0.000 2.555 87 S HA 0.078 4.547 4.470 -0.001 0.000 0.230 87 S C 0.795 175.416 174.600 0.036 0.000 0.978 87 S CA 0.553 58.778 58.200 0.042 0.000 0.934 87 S CB -0.385 62.844 63.200 0.050 0.000 0.766 87 S HN 0.574 nan 8.310 nan 0.000 0.533 88 G N 0.085 108.903 108.800 0.030 0.000 3.013 88 G HA2 0.504 4.464 3.960 -0.001 0.000 0.278 88 G HA3 0.504 4.464 3.960 -0.001 0.000 0.278 88 G C -1.419 173.483 174.900 0.003 0.000 1.353 88 G CA -0.933 44.175 45.100 0.012 0.000 1.043 88 G HN 0.287 nan 8.290 nan 0.000 0.523 89 K N 0.929 121.321 120.400 -0.013 0.000 2.278 89 K HA 0.101 4.420 4.320 -0.001 0.000 0.289 89 K C 0.364 176.947 176.600 -0.027 0.000 1.080 89 K CA 0.085 56.362 56.287 -0.015 0.000 0.934 89 K CB 0.969 33.456 32.500 -0.021 0.000 1.093 89 K HN 0.408 nan 8.250 nan 0.000 0.459 90 Q N 2.331 122.129 119.800 -0.003 0.000 2.263 90 Q HA -0.112 4.228 4.340 -0.001 0.000 0.175 90 Q C 0.381 176.390 176.000 0.014 0.000 0.826 90 Q CA 0.479 56.295 55.803 0.022 0.000 1.045 90 Q CB -0.240 28.568 28.738 0.118 0.000 1.140 90 Q HN 0.362 nan 8.270 nan 0.000 0.461 91 K N 0.199 120.557 120.400 -0.069 0.000 2.520 91 K HA -0.148 4.171 4.320 -0.001 0.000 0.197 91 K C 1.275 177.792 176.600 -0.138 0.000 1.044 91 K CA 0.425 56.669 56.287 -0.072 0.000 0.938 91 K CB -0.376 32.089 32.500 -0.059 0.000 0.767 91 K HN 0.577 nan 8.250 nan 0.000 0.481 92 G N 1.579 110.140 108.800 -0.398 0.000 2.614 92 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.303 92 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.303 92 G C 0.552 175.174 174.900 -0.464 0.000 1.270 92 G CA 0.541 45.169 45.100 -0.788 0.000 0.988 92 G HN 0.195 nan 8.290 nan 0.000 0.551 93 F N 1.630 121.566 119.950 -0.024 0.000 2.333 93 F HA 0.097 4.623 4.527 -0.001 0.000 0.300 93 F C 2.723 178.572 175.800 0.082 0.000 1.083 93 F CA 1.856 59.930 58.000 0.123 0.000 1.395 93 F CB -0.489 38.670 39.000 0.266 0.000 1.056 93 F HN 0.558 nan 8.300 nan 0.000 0.529 94 E N -0.572 119.743 120.200 0.192 0.000 2.204 94 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 94 E C 0.794 177.441 176.600 0.080 0.000 0.989 94 E CA 0.577 57.050 56.400 0.122 0.000 0.824 94 E CB -0.105 29.640 29.700 0.074 0.000 0.756 94 E HN 0.168 nan 8.360 nan 0.000 0.477 95 D N -0.104 120.316 120.400 0.034 0.000 2.389 95 D HA -0.011 4.629 4.640 -0.001 0.000 0.247 95 D C 0.843 177.183 176.300 0.067 0.000 1.128 95 D CA 0.067 54.074 54.000 0.011 0.000 0.884 95 D CB 1.261 42.014 40.800 -0.078 0.000 1.194 95 D HN -0.034 nan 8.370 nan 0.000 0.441 96 S N 3.828 119.570 115.700 0.071 0.000 2.420 96 S HA -0.222 4.247 4.470 -0.001 0.000 0.237 96 S C 1.350 176.022 174.600 0.121 0.000 1.023 96 S CA 0.968 59.229 58.200 0.101 0.000 0.991 96 S CB -0.057 63.200 63.200 0.095 0.000 0.792 96 S HN 0.498 nan 8.310 nan 0.000 0.488 97 R N 0.951 121.511 120.500 0.100 0.000 2.515 97 R HA 0.371 4.711 4.340 -0.001 0.000 0.294 97 R C 1.517 177.903 176.300 0.142 0.000 1.021 97 R CA 0.425 56.594 56.100 0.114 0.000 1.081 97 R CB 0.062 30.421 30.300 0.099 0.000 1.263 97 R HN 0.445 nan 8.270 nan 0.000 0.557 98 G N -0.647 108.253 108.800 0.168 0.000 3.192 98 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.239 98 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.239 98 G C 0.861 176.078 174.900 0.529 0.000 1.084 98 G CA 0.034 45.305 45.100 0.285 0.000 0.784 98 G HN 0.336 nan 8.290 nan 0.000 0.540 99 T N -1.114 113.661 114.554 0.368 0.000 3.092 99 T HA 0.241 4.591 4.350 -0.001 0.000 0.258 99 T C 1.852 176.649 174.700 0.161 0.000 1.031 99 T CA -0.289 62.020 62.100 0.349 0.000 0.925 99 T CB 0.095 69.179 68.868 0.360 0.000 1.036 99 T HN -0.045 nan 8.240 nan 0.000 0.544 100 L N 0.364 121.657 121.223 0.118 0.000 2.353 100 L HA 0.128 4.468 4.340 -0.001 0.000 0.220 100 L C 1.980 178.785 176.870 -0.108 0.000 1.133 100 L CA 1.148 56.030 54.840 0.070 0.000 0.798 100 L CB -1.590 40.528 42.059 0.098 0.000 0.922 100 L HN 0.343 nan 8.230 nan 0.000 0.445 101 F N 0.949 120.595 119.950 -0.506 0.000 2.102 101 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 101 F C 2.189 177.673 175.800 -0.527 0.000 1.105 101 F CA 1.284 58.793 58.000 -0.819 0.000 1.239 101 F CB -0.503 37.869 39.000 -1.047 0.000 0.991 101 F HN -0.036 nan 8.300 nan 0.000 0.474 102 F N 0.845 120.640 119.950 -0.258 0.000 2.408 102 F HA -0.143 4.384 4.527 -0.001 0.000 0.300 102 F C 2.322 177.960 175.800 -0.269 0.000 1.090 102 F CA 0.988 58.791 58.000 -0.329 0.000 1.427 102 F CB -1.101 37.808 39.000 -0.150 0.000 1.070 102 F HN 0.133 nan 8.300 nan 0.000 0.549 103 D N -0.068 120.271 120.400 -0.101 0.000 2.183 103 D HA -0.031 4.609 4.640 -0.001 0.000 0.205 103 D C 2.505 178.721 176.300 -0.140 0.000 0.962 103 D CA 0.792 54.752 54.000 -0.067 0.000 0.849 103 D CB 0.040 40.838 40.800 -0.004 0.000 0.978 103 D HN 0.266 nan 8.370 nan 0.000 0.488 104 I N 1.680 122.109 120.570 -0.234 0.000 2.179 104 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 104 I C 2.661 178.594 176.117 -0.306 0.000 1.088 104 I CA 0.884 62.037 61.300 -0.245 0.000 1.357 104 I CB -0.166 37.644 38.000 -0.318 0.000 1.051 104 I HN -0.095 nan 8.210 nan 0.000 0.409 105 A N 1.751 124.269 122.820 -0.504 0.000 1.908 105 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 105 A C 2.277 179.759 177.584 -0.170 0.000 1.181 105 A CA 2.114 53.925 52.037 -0.377 0.000 0.627 105 A CB -0.738 18.006 19.000 -0.427 0.000 0.818 105 A HN 0.553 nan 8.150 nan 0.000 0.445 106 R N -0.718 119.705 120.500 -0.129 0.000 2.235 106 R HA 0.104 4.444 4.340 -0.001 0.000 0.213 106 R C 1.501 177.767 176.300 -0.057 0.000 1.059 106 R CA 1.106 57.163 56.100 -0.070 0.000 0.997 106 R CB -0.367 29.902 30.300 -0.051 0.000 0.884 106 R HN 0.413 nan 8.270 nan 0.000 0.462 107 I N 0.932 121.460 120.570 -0.070 0.000 2.339 107 I HA -0.121 4.049 4.170 -0.001 0.000 0.245 107 I C 2.293 178.411 176.117 0.002 0.000 1.096 107 I CA 0.840 62.120 61.300 -0.033 0.000 1.408 107 I CB -0.527 37.450 38.000 -0.038 0.000 1.092 107 I HN 0.006 nan 8.210 nan 0.000 0.423 108 V N 1.355 121.251 119.914 -0.031 0.000 2.332 108 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 108 V C 2.730 178.845 176.094 0.035 0.000 1.055 108 V CA 1.864 64.156 62.300 -0.014 0.000 1.038 108 V CB -0.851 30.897 31.823 -0.125 0.000 0.651 108 V HN 0.417 nan 8.190 nan 0.000 0.450 109 R N -0.406 120.103 120.500 0.014 0.000 2.127 109 R HA -0.191 4.149 4.340 -0.001 0.000 0.238 109 R C 2.244 178.562 176.300 0.029 0.000 1.134 109 R CA 1.636 57.757 56.100 0.036 0.000 0.975 109 R CB -0.065 30.241 30.300 0.010 0.000 0.865 109 R HN 0.518 nan 8.270 nan 0.000 0.447 110 E N -0.109 120.099 120.200 0.014 0.000 2.127 110 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 110 E C 1.372 177.974 176.600 0.004 0.000 0.964 110 E CA 0.652 57.055 56.400 0.005 0.000 0.832 110 E CB 0.373 30.069 29.700 -0.007 0.000 0.790 110 E HN 0.166 nan 8.360 nan 0.000 0.465 111 K N 0.648 121.054 120.400 0.010 0.000 2.379 111 K HA 0.056 4.375 4.320 -0.001 0.000 0.194 111 K C 0.228 176.789 176.600 -0.066 0.000 1.031 111 K CA -0.057 56.207 56.287 -0.039 0.000 1.037 111 K CB 0.349 32.838 32.500 -0.019 0.000 0.824 111 K HN -0.114 nan 8.250 nan 0.000 0.516 112 K N 1.776 122.195 120.400 0.032 0.000 3.777 112 K HA -0.142 4.178 4.320 -0.001 0.000 0.276 112 K C -2.473 174.188 176.600 0.102 0.000 0.877 112 K CA 0.386 56.749 56.287 0.128 0.000 0.724 112 K CB -1.724 30.822 32.500 0.077 0.000 1.589 112 K HN 0.308 nan 8.250 nan 0.000 0.444 113 P HA 0.009 nan 4.420 nan 0.000 0.269 113 P C 0.704 178.150 177.300 0.243 0.000 1.209 113 P CA -0.073 63.048 63.100 0.035 0.000 0.776 113 P CB 0.693 32.439 31.700 0.076 0.000 0.876 114 K N 0.272 120.776 120.400 0.173 0.000 2.147 114 K HA 0.024 4.344 4.320 -0.001 0.000 0.205 114 K C 0.533 177.335 176.600 0.336 0.000 1.049 114 K CA 1.033 57.446 56.287 0.211 0.000 0.936 114 K CB -0.058 32.530 32.500 0.147 0.000 0.722 114 K HN 0.305 nan 8.250 nan 0.000 0.446 115 V N 0.878 120.958 119.914 0.277 0.000 2.925 115 V HA 0.279 4.399 4.120 -0.001 0.000 0.311 115 V C -0.809 175.344 176.094 0.098 0.000 1.104 115 V CA -1.043 61.360 62.300 0.172 0.000 0.954 115 V CB 2.366 34.250 31.823 0.102 0.000 1.022 115 V HN -0.257 nan 8.190 nan 0.000 0.427 116 V N 4.175 124.072 119.914 -0.029 0.000 2.487 116 V HA 0.533 4.653 4.120 -0.001 0.000 0.298 116 V C -1.168 174.965 176.094 0.064 0.000 1.028 116 V CA -0.458 61.842 62.300 -0.000 0.000 0.860 116 V CB 1.806 33.563 31.823 -0.111 0.000 0.991 116 V HN 0.696 nan 8.190 nan 0.000 0.427 117 F N 6.427 126.358 119.950 -0.032 0.000 2.513 117 F HA 0.733 5.260 4.527 -0.001 0.000 0.358 117 F C -0.484 175.359 175.800 0.071 0.000 1.118 117 F CA -1.497 56.522 58.000 0.032 0.000 1.037 117 F CB 1.427 40.503 39.000 0.128 0.000 1.276 117 F HN 0.410 nan 8.300 nan 0.000 0.446 118 M N 3.769 123.626 119.600 0.429 0.000 2.705 118 M HA 0.461 4.940 4.480 -0.001 0.000 0.311 118 M C -0.617 175.794 176.300 0.186 0.000 1.214 118 M CA -0.613 54.821 55.300 0.224 0.000 0.920 118 M CB 2.261 35.063 32.600 0.336 0.000 1.687 118 M HN 0.447 nan 8.290 nan 0.000 0.481 119 E N 1.651 121.791 120.200 -0.100 0.000 2.340 119 E HA 0.511 4.861 4.350 -0.001 0.000 0.273 119 E C -2.020 174.169 176.600 -0.685 0.000 0.891 119 E CA -0.381 55.854 56.400 -0.276 0.000 0.757 119 E CB 2.273 31.950 29.700 -0.039 0.000 1.231 119 E HN 0.775 nan 8.360 nan 0.000 0.439 120 N N 0.946 119.212 118.700 -0.723 0.000 3.227 120 N HA 0.153 4.892 4.740 -0.001 0.000 0.241 120 N C -0.951 174.235 175.510 -0.540 0.000 1.480 120 N CA -0.112 52.444 53.050 -0.822 0.000 0.886 120 N CB 1.561 39.210 38.487 -1.396 0.000 1.406 120 N HN 0.300 nan 8.380 nan 0.000 0.514 121 V N 0.427 120.109 119.914 -0.387 0.000 2.924 121 V HA 0.241 4.361 4.120 -0.001 0.000 0.305 121 V C 1.813 177.845 176.094 -0.103 0.000 1.073 121 V CA -0.043 62.141 62.300 -0.193 0.000 1.098 121 V CB 0.975 32.746 31.823 -0.087 0.000 1.000 121 V HN 0.862 nan 8.190 nan 0.000 0.484 122 K N 2.371 122.735 120.400 -0.061 0.000 2.113 122 K HA -0.267 4.053 4.320 -0.001 0.000 0.208 122 K C 1.886 178.519 176.600 0.055 0.000 1.047 122 K CA 2.203 58.486 56.287 -0.008 0.000 0.928 122 K CB -0.282 32.217 32.500 -0.003 0.000 0.716 122 K HN 0.941 nan 8.250 nan 0.000 0.446 123 N N -0.016 118.728 118.700 0.074 0.000 2.364 123 N HA -0.191 4.549 4.740 -0.001 0.000 0.183 123 N C 1.763 177.377 175.510 0.174 0.000 1.022 123 N CA 0.736 53.854 53.050 0.113 0.000 0.883 123 N CB -0.134 38.426 38.487 0.122 0.000 0.965 123 N HN 0.228 nan 8.380 nan 0.000 0.438 124 F N 1.969 121.905 119.950 -0.023 0.000 2.154 124 F HA -0.222 4.305 4.527 -0.001 0.000 0.301 124 F C 2.345 178.131 175.800 -0.023 0.000 1.087 124 F CA 1.501 59.447 58.000 -0.089 0.000 1.274 124 F CB -0.479 38.343 39.000 -0.297 0.000 1.009 124 F HN 0.086 nan 8.300 nan 0.000 0.485 125 A N -0.210 122.720 122.820 0.184 0.000 1.884 125 A HA -0.320 4.000 4.320 -0.001 0.000 0.219 125 A C 2.277 179.874 177.584 0.022 0.000 1.197 125 A CA 2.867 54.966 52.037 0.103 0.000 0.637 125 A CB -1.443 17.608 19.000 0.085 0.000 0.827 125 A HN 0.529 nan 8.150 nan 0.000 0.450 126 S N -1.728 113.992 115.700 0.034 0.000 2.556 126 S HA 0.115 4.585 4.470 -0.001 0.000 0.216 126 S C 0.606 175.208 174.600 0.003 0.000 0.970 126 S CA 0.257 58.464 58.200 0.011 0.000 0.912 126 S CB -0.671 62.540 63.200 0.018 0.000 0.790 126 S HN 0.695 nan 8.310 nan 0.000 0.504 127 H N 2.712 121.737 119.070 -0.076 0.000 3.115 127 H HA 0.129 4.684 4.556 -0.001 0.000 0.324 127 H C 0.486 175.757 175.328 -0.093 0.000 1.007 127 H CA 1.791 57.798 56.048 -0.068 0.000 1.385 127 H CB -0.019 29.726 29.762 -0.029 0.000 1.351 127 H HN 0.228 nan 8.280 nan 0.000 0.592 128 D N 3.238 123.195 120.400 -0.738 0.000 2.708 128 D HA -0.303 4.337 4.640 -0.001 0.000 0.236 128 D C -0.451 175.725 176.300 -0.207 0.000 1.146 128 D CA 1.664 55.367 54.000 -0.496 0.000 0.662 128 D CB -1.727 38.793 40.800 -0.466 0.000 1.059 128 D HN 0.975 nan 8.370 nan 0.000 0.428 129 N N -1.811 116.796 118.700 -0.154 0.000 2.741 129 N HA -0.199 4.541 4.740 -0.001 0.000 0.250 129 N C 0.955 176.428 175.510 -0.061 0.000 1.115 129 N CA 1.578 54.578 53.050 -0.082 0.000 0.724 129 N CB -1.233 37.215 38.487 -0.066 0.000 1.090 129 N HN 0.779 nan 8.380 nan 0.000 0.558 130 G N -1.250 107.507 108.800 -0.071 0.000 2.159 130 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.256 130 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.256 130 G C 0.857 175.720 174.900 -0.061 0.000 0.977 130 G CA 0.472 45.535 45.100 -0.061 0.000 0.652 130 G HN 0.502 nan 8.290 nan 0.000 0.531 131 N N 0.482 119.153 118.700 -0.048 0.000 2.084 131 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 131 N C 2.534 178.049 175.510 0.009 0.000 1.030 131 N CA 2.249 55.297 53.050 -0.004 0.000 0.849 131 N CB -0.392 38.111 38.487 0.026 0.000 1.012 131 N HN 0.654 nan 8.380 nan 0.000 0.423 132 T N 1.820 116.360 114.554 -0.023 0.000 2.597 132 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 132 T C 2.055 176.595 174.700 -0.266 0.000 1.053 132 T CA 0.990 63.016 62.100 -0.122 0.000 1.165 132 T CB -0.805 67.820 68.868 -0.405 0.000 0.863 132 T HN 0.051 nan 8.240 nan 0.000 0.427 133 L N 1.698 122.686 121.223 -0.391 0.000 1.990 133 L HA -0.106 4.234 4.340 -0.001 0.000 0.213 133 L C 2.648 179.412 176.870 -0.176 0.000 1.072 133 L CA 2.105 56.792 54.840 -0.254 0.000 0.755 133 L CB -1.148 40.847 42.059 -0.105 0.000 0.889 133 L HN 0.420 nan 8.230 nan 0.000 0.432 134 E N -1.207 118.925 120.200 -0.114 0.000 2.070 134 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 134 E C 2.137 178.688 176.600 -0.083 0.000 1.004 134 E CA 1.957 58.301 56.400 -0.093 0.000 0.805 134 E CB -0.130 29.547 29.700 -0.039 0.000 0.744 134 E HN 0.366 nan 8.360 nan 0.000 0.451 135 V N 0.140 120.053 119.914 -0.002 0.000 2.392 135 V HA -0.268 3.851 4.120 -0.001 0.000 0.249 135 V C 2.294 178.413 176.094 0.041 0.000 1.059 135 V CA 1.565 63.912 62.300 0.079 0.000 1.051 135 V CB -0.242 31.733 31.823 0.253 0.000 0.658 135 V HN 0.239 nan 8.190 nan 0.000 0.455 136 V N -0.450 119.390 119.914 -0.123 0.000 2.323 136 V HA -0.240 3.880 4.120 -0.001 0.000 0.244 136 V C 2.389 178.261 176.094 -0.371 0.000 1.041 136 V CA 2.216 64.316 62.300 -0.332 0.000 1.025 136 V CB -0.584 30.922 31.823 -0.529 0.000 0.656 136 V HN 0.553 nan 8.190 nan 0.000 0.451 137 K N 0.453 120.467 120.400 -0.642 0.000 2.001 137 K HA -0.265 4.054 4.320 -0.001 0.000 0.214 137 K C 2.049 178.446 176.600 -0.338 0.000 1.050 137 K CA 2.221 57.956 56.287 -0.920 0.000 0.934 137 K CB -0.269 31.871 32.500 -0.601 0.000 0.718 137 K HN 0.453 nan 8.250 nan 0.000 0.443 138 N N 0.142 118.749 118.700 -0.156 0.000 2.084 138 N HA -0.128 4.611 4.740 -0.001 0.000 0.190 138 N C 1.822 177.355 175.510 0.039 0.000 1.030 138 N CA 1.821 54.852 53.050 -0.031 0.000 0.849 138 N CB -0.876 37.607 38.487 -0.007 0.000 1.012 138 N HN 0.270 nan 8.380 nan 0.000 0.423 139 T N 1.401 116.010 114.554 0.092 0.000 2.699 139 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 139 T C 1.944 176.748 174.700 0.173 0.000 1.036 139 T CA 1.194 63.401 62.100 0.178 0.000 1.147 139 T CB -0.162 68.936 68.868 0.383 0.000 0.862 139 T HN 0.076 nan 8.240 nan 0.000 0.446 140 M N 1.828 121.538 119.600 0.183 0.000 2.077 140 M HA -0.021 4.458 4.480 -0.001 0.000 0.261 140 M C 1.946 178.393 176.300 0.245 0.000 1.070 140 M CA 1.336 56.767 55.300 0.217 0.000 1.125 140 M CB -0.712 32.052 32.600 0.274 0.000 1.339 140 M HN 0.087 nan 8.290 nan 0.000 0.409 141 N N 0.263 119.070 118.700 0.180 0.000 2.094 141 N HA -0.215 4.525 4.740 -0.001 0.000 0.191 141 N C 1.619 177.218 175.510 0.148 0.000 1.023 141 N CA 1.798 54.948 53.050 0.168 0.000 0.857 141 N CB -0.484 38.064 38.487 0.102 0.000 1.013 141 N HN 0.569 nan 8.380 nan 0.000 0.426 142 E N 0.473 120.747 120.200 0.123 0.000 2.150 142 E HA -0.006 4.344 4.350 -0.001 0.000 0.193 142 E C 1.450 178.122 176.600 0.120 0.000 0.985 142 E CA 0.400 56.859 56.400 0.098 0.000 0.814 142 E CB 0.007 29.750 29.700 0.072 0.000 0.752 142 E HN 0.323 nan 8.360 nan 0.000 0.466 143 L N 0.502 121.836 121.223 0.184 0.000 2.627 143 L HA 0.032 4.372 4.340 -0.001 0.000 0.233 143 L C -0.054 176.986 176.870 0.284 0.000 1.144 143 L CA 0.149 55.131 54.840 0.236 0.000 0.892 143 L CB -0.301 41.916 42.059 0.264 0.000 1.039 143 L HN 0.160 nan 8.230 nan 0.000 0.442 144 D N -0.859 119.660 120.400 0.197 0.000 2.786 144 D HA -0.215 4.424 4.640 -0.001 0.000 0.243 144 D C -0.933 175.314 176.300 -0.088 0.000 1.084 144 D CA 0.538 54.563 54.000 0.043 0.000 0.731 144 D CB -1.029 39.733 40.800 -0.063 0.000 1.079 144 D HN 0.201 nan 8.370 nan 0.000 0.435 145 Y N -0.485 119.892 120.300 0.129 0.000 2.576 145 Y HA 0.543 5.093 4.550 -0.001 0.000 0.346 145 Y C 0.447 176.473 175.900 0.209 0.000 1.018 145 Y CA -0.615 57.587 58.100 0.170 0.000 1.050 145 Y CB 1.850 40.415 38.460 0.174 0.000 1.280 145 Y HN 0.052 nan 8.280 nan 0.000 0.474 146 S N 1.240 117.192 115.700 0.419 0.000 2.525 146 S HA 0.556 5.026 4.470 -0.001 0.000 0.278 146 S C -1.063 173.806 174.600 0.449 0.000 1.234 146 S CA -0.537 57.894 58.200 0.385 0.000 1.058 146 S CB 0.654 64.141 63.200 0.477 0.000 0.983 146 S HN 0.460 nan 8.310 nan 0.000 0.495 147 F N 3.689 123.713 119.950 0.123 0.000 2.404 147 F HA 0.417 4.944 4.527 -0.001 0.000 0.354 147 F C 0.155 175.937 175.800 -0.030 0.000 1.122 147 F CA -0.458 57.609 58.000 0.112 0.000 1.080 147 F CB 0.724 39.778 39.000 0.090 0.000 1.131 147 F HN 0.692 nan 8.300 nan 0.000 0.471 148 H N 5.037 123.914 119.070 -0.322 0.000 2.658 148 H HA 0.760 5.315 4.556 -0.001 0.000 0.337 148 H C -0.995 174.223 175.328 -0.182 0.000 1.009 148 H CA -0.980 55.014 56.048 -0.090 0.000 1.231 148 H CB 1.643 31.393 29.762 -0.020 0.000 1.508 148 H HN 0.727 nan 8.280 nan 0.000 0.517 149 A N 3.126 125.987 122.820 0.068 0.000 2.549 149 A HA 0.667 4.987 4.320 -0.001 0.000 0.297 149 A C -0.986 176.534 177.584 -0.106 0.000 1.061 149 A CA -0.741 51.295 52.037 -0.001 0.000 0.690 149 A CB 2.772 21.704 19.000 -0.113 0.000 1.287 149 A HN 0.678 nan 8.150 nan 0.000 0.402 150 K N 0.296 120.518 120.400 -0.298 0.000 2.579 150 K HA 0.620 4.939 4.320 -0.001 0.000 0.284 150 K C -2.049 174.445 176.600 -0.175 0.000 0.990 150 K CA -0.537 55.518 56.287 -0.387 0.000 0.880 150 K CB 2.195 34.135 32.500 -0.934 0.000 1.488 150 K HN 0.546 nan 8.250 nan 0.000 0.425 151 V N 4.149 124.008 119.914 -0.092 0.000 2.334 151 V HA 0.414 4.534 4.120 -0.001 0.000 0.281 151 V C -0.527 175.595 176.094 0.046 0.000 1.016 151 V CA -0.708 61.594 62.300 0.003 0.000 0.832 151 V CB 0.818 32.640 31.823 -0.001 0.000 0.999 151 V HN 0.530 nan 8.190 nan 0.000 0.439 152 L N 4.008 125.331 121.223 0.167 0.000 2.331 152 L HA 0.618 4.958 4.340 -0.001 0.000 0.275 152 L C -0.042 176.948 176.870 0.200 0.000 1.022 152 L CA -0.586 54.360 54.840 0.176 0.000 0.812 152 L CB 1.653 43.747 42.059 0.058 0.000 1.257 152 L HN 0.533 nan 8.230 nan 0.000 0.435 153 N N 1.287 120.100 118.700 0.188 0.000 2.626 153 N HA 0.346 5.085 4.740 -0.001 0.000 0.242 153 N C 0.630 176.234 175.510 0.156 0.000 1.005 153 N CA 0.076 53.204 53.050 0.129 0.000 0.905 153 N CB 1.651 40.177 38.487 0.066 0.000 1.128 153 N HN 0.731 nan 8.380 nan 0.000 0.512 154 A N 3.256 126.164 122.820 0.146 0.000 2.004 154 A HA -0.307 4.013 4.320 -0.001 0.000 0.229 154 A C 1.951 179.588 177.584 0.088 0.000 1.455 154 A CA 2.434 54.550 52.037 0.132 0.000 0.709 154 A CB -1.142 17.900 19.000 0.070 0.000 0.835 154 A HN 0.861 nan 8.150 nan 0.000 0.514 155 L N -2.388 118.843 121.223 0.014 0.000 2.447 155 L HA -0.061 4.279 4.340 -0.001 0.000 0.225 155 L C 0.938 177.706 176.870 -0.170 0.000 1.148 155 L CA 2.410 57.208 54.840 -0.069 0.000 0.808 155 L CB -0.605 41.420 42.059 -0.057 0.000 0.928 155 L HN 0.201 nan 8.230 nan 0.000 0.448 156 D N -1.242 119.036 120.400 -0.203 0.000 2.339 156 D HA 0.024 4.664 4.640 -0.001 0.000 0.217 156 D C 0.114 175.695 176.300 -1.198 0.000 1.050 156 D CA 0.661 54.317 54.000 -0.573 0.000 0.856 156 D CB 0.137 40.586 40.800 -0.584 0.000 0.922 156 D HN 0.560 nan 8.370 nan 0.000 0.518 157 Y N -0.905 119.042 120.300 -0.588 0.000 2.672 157 Y HA 0.380 4.929 4.550 -0.001 0.000 0.272 157 Y C 1.568 177.324 175.900 -0.240 0.000 1.055 157 Y CA -0.388 57.254 58.100 -0.764 0.000 1.151 157 Y CB 1.122 39.445 38.460 -0.229 0.000 1.190 157 Y HN -0.039 nan 8.280 nan 0.000 0.574 158 G N 0.049 108.782 108.800 -0.113 0.000 2.241 158 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.244 158 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.244 158 G C -0.076 174.842 174.900 0.029 0.000 0.998 158 G CA -0.195 44.998 45.100 0.155 0.000 0.621 158 G HN 0.149 nan 8.290 nan 0.000 0.519 159 I N 2.804 123.376 120.570 0.004 0.000 2.331 159 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 159 I C -1.781 174.294 176.117 -0.070 0.000 0.998 159 I CA -3.113 58.174 61.300 -0.022 0.000 1.267 159 I CB 1.183 39.187 38.000 0.007 0.000 1.386 159 I HN -0.083 nan 8.210 nan 0.000 0.476 160 P HA 0.096 nan 4.420 nan 0.000 0.226 160 P C -0.491 176.783 177.300 -0.043 0.000 1.783 160 P CA 0.038 63.079 63.100 -0.099 0.000 0.980 160 P CB 0.160 31.805 31.700 -0.091 0.000 1.967 161 Q N 0.966 120.746 119.800 -0.034 0.000 2.284 161 Q HA 0.203 4.542 4.340 -0.001 0.000 0.269 161 Q C -0.583 175.411 176.000 -0.010 0.000 1.026 161 Q CA -0.749 55.043 55.803 -0.018 0.000 0.831 161 Q CB 2.034 30.762 28.738 -0.015 0.000 1.322 161 Q HN -0.059 nan 8.270 nan 0.000 0.419 162 K N 4.198 124.589 120.400 -0.014 0.000 3.006 162 K HA 0.114 4.434 4.320 -0.001 0.000 0.265 162 K C -0.452 176.147 176.600 -0.002 0.000 1.279 162 K CA -0.059 56.223 56.287 -0.008 0.000 1.229 162 K CB 0.087 32.576 32.500 -0.018 0.000 1.555 162 K HN 0.441 nan 8.250 nan 0.000 0.300 163 R N 2.485 122.992 120.500 0.012 0.000 2.287 163 R HA 0.084 4.424 4.340 -0.001 0.000 0.327 163 R C -0.954 175.365 176.300 0.031 0.000 1.109 163 R CA -0.296 55.814 56.100 0.016 0.000 1.013 163 R CB 0.422 30.736 30.300 0.023 0.000 1.126 163 R HN 0.332 nan 8.270 nan 0.000 0.503 164 E N 4.453 124.663 120.200 0.016 0.000 2.180 164 E HA 0.166 4.515 4.350 -0.001 0.000 0.283 164 E C -0.371 176.213 176.600 -0.027 0.000 1.061 164 E CA -0.287 56.125 56.400 0.019 0.000 0.861 164 E CB 0.934 30.641 29.700 0.013 0.000 1.056 164 E HN 0.287 nan 8.360 nan 0.000 0.407 165 R N 2.245 122.720 120.500 -0.042 0.000 2.837 165 R HA 0.503 4.842 4.340 -0.001 0.000 0.271 165 R C -0.444 175.637 176.300 -0.364 0.000 0.993 165 R CA -0.936 55.003 56.100 -0.268 0.000 0.931 165 R CB 1.944 31.973 30.300 -0.453 0.000 1.206 165 R HN 0.538 nan 8.270 nan 0.000 0.474 166 I N 1.519 121.810 120.570 -0.465 0.000 2.437 166 I HA 0.378 4.548 4.170 -0.001 0.000 0.298 166 I C -1.151 174.666 176.117 -0.500 0.000 0.984 166 I CA -0.773 60.347 61.300 -0.299 0.000 1.214 166 I CB 0.851 38.771 38.000 -0.132 0.000 1.365 166 I HN 0.439 nan 8.210 nan 0.000 0.469 167 Y N 6.659 126.962 120.300 0.005 0.000 2.391 167 Y HA 0.510 5.060 4.550 -0.001 0.000 0.341 167 Y C -0.467 175.507 175.900 0.124 0.000 0.965 167 Y CA -0.757 57.425 58.100 0.138 0.000 1.067 167 Y CB 2.038 40.649 38.460 0.252 0.000 1.199 167 Y HN 0.361 nan 8.280 nan 0.000 0.450 168 M N 5.642 125.392 119.600 0.249 0.000 2.093 168 M HA 0.482 4.961 4.480 -0.001 0.000 0.297 168 M C -1.531 174.739 176.300 -0.050 0.000 0.938 168 M CA -0.488 54.805 55.300 -0.012 0.000 0.920 168 M CB 1.365 33.933 32.600 -0.052 0.000 1.517 168 M HN 0.337 nan 8.290 nan 0.000 0.427 169 I N 2.577 122.986 120.570 -0.269 0.000 2.339 169 I HA 0.444 4.614 4.170 -0.001 0.000 0.290 169 I C -0.485 175.288 176.117 -0.574 0.000 0.994 169 I CA -0.634 60.308 61.300 -0.596 0.000 1.191 169 I CB 0.903 38.200 38.000 -1.171 0.000 1.343 169 I HN 0.689 nan 8.210 nan 0.000 0.458 170 C N 6.547 125.573 119.300 -0.457 0.000 2.408 170 C HA 0.685 5.145 4.460 -0.001 0.000 0.321 170 C C -0.230 174.652 174.990 -0.180 0.000 1.245 170 C CA -0.614 58.312 59.018 -0.154 0.000 1.523 170 C CB 0.905 28.684 27.740 0.065 0.000 2.178 170 C HN 0.514 nan 8.230 nan 0.000 0.488 171 F N 1.268 121.367 119.950 0.249 0.000 2.508 171 F HA 0.535 5.061 4.527 -0.000 0.000 0.325 171 F C 0.868 176.764 175.800 0.160 0.000 1.090 171 F CA -0.787 57.323 58.000 0.184 0.000 0.945 171 F CB 0.863 39.863 39.000 0.000 0.000 1.156 171 F HN 0.431 nan 8.300 nan 0.000 0.463 172 R N 1.718 122.297 120.500 0.132 0.000 2.585 172 R HA -0.010 4.330 4.340 -0.001 0.000 0.275 172 R C 0.973 177.182 176.300 -0.152 0.000 1.018 172 R CA -0.002 55.832 56.100 -0.443 0.000 1.072 172 R CB 0.377 30.478 30.300 -0.332 0.000 0.953 172 R HN 0.624 nan 8.270 nan 0.000 0.419 173 N N 2.292 120.879 118.700 -0.188 0.000 2.430 173 N HA -0.151 4.589 4.740 -0.001 0.000 0.186 173 N C 0.298 175.782 175.510 -0.043 0.000 1.032 173 N CA 1.040 54.061 53.050 -0.049 0.000 0.893 173 N CB 0.040 38.508 38.487 -0.032 0.000 0.957 173 N HN 0.510 nan 8.380 nan 0.000 0.442 174 D N 0.994 121.350 120.400 -0.074 0.000 2.120 174 D HA -0.112 4.527 4.640 -0.001 0.000 0.216 174 D C 0.581 176.855 176.300 -0.043 0.000 0.999 174 D CA 0.500 54.468 54.000 -0.053 0.000 0.903 174 D CB -0.890 39.875 40.800 -0.059 0.000 1.104 174 D HN 0.193 nan 8.370 nan 0.000 0.466 175 L N 1.408 122.600 121.223 -0.052 0.000 2.810 175 L HA -0.007 4.333 4.340 -0.001 0.000 0.279 175 L C 0.070 176.896 176.870 -0.074 0.000 1.144 175 L CA 0.150 54.950 54.840 -0.067 0.000 0.998 175 L CB -0.995 41.015 42.059 -0.081 0.000 1.342 175 L HN -0.042 nan 8.230 nan 0.000 0.473 176 N N 4.848 123.516 118.700 -0.054 0.000 2.814 176 N HA 0.077 4.816 4.740 -0.001 0.000 0.304 176 N C -0.141 175.330 175.510 -0.065 0.000 1.211 176 N CA 0.089 53.118 53.050 -0.034 0.000 1.158 176 N CB 0.102 38.584 38.487 -0.009 0.000 1.458 176 N HN 0.529 nan 8.380 nan 0.000 0.519 177 I N 1.679 122.161 120.570 -0.147 0.000 2.421 177 I HA -0.007 4.163 4.170 -0.001 0.000 0.291 177 I C 1.195 177.257 176.117 -0.090 0.000 1.089 177 I CA 0.551 61.688 61.300 -0.272 0.000 1.354 177 I CB 0.445 37.959 38.000 -0.809 0.000 1.413 177 I HN 0.270 nan 8.210 nan 0.000 0.513 178 Q N 3.721 123.500 119.800 -0.035 0.000 2.113 178 Q HA 0.071 4.410 4.340 -0.001 0.000 0.225 178 Q C 0.667 176.688 176.000 0.035 0.000 0.786 178 Q CA -0.053 55.779 55.803 0.049 0.000 0.989 178 Q CB 0.518 29.284 28.738 0.047 0.000 1.174 178 Q HN 0.738 nan 8.270 nan 0.000 0.470 179 N N -0.460 118.224 118.700 -0.028 0.000 2.184 179 N HA 0.008 4.747 4.740 -0.001 0.000 0.206 179 N C -0.114 175.346 175.510 -0.083 0.000 1.151 179 N CA -0.395 52.608 53.050 -0.079 0.000 0.878 179 N CB -0.035 38.338 38.487 -0.190 0.000 1.014 179 N HN 0.008 nan 8.380 nan 0.000 0.512 180 F N 3.114 122.981 119.950 -0.137 0.000 2.595 180 F HA 0.166 4.692 4.527 -0.001 0.000 0.359 180 F C 0.415 176.152 175.800 -0.106 0.000 1.147 180 F CA 0.118 58.031 58.000 -0.145 0.000 1.341 180 F CB 0.614 39.539 39.000 -0.124 0.000 1.104 180 F HN 0.312 nan 8.300 nan 0.000 0.603 181 Q N 3.771 122.630 119.800 -1.567 0.000 2.522 181 Q HA 0.401 4.740 4.340 -0.001 0.000 0.285 181 Q C -2.079 173.177 176.000 -1.240 0.000 0.982 181 Q CA -0.961 54.269 55.803 -0.955 0.000 0.805 181 Q CB 1.487 29.989 28.738 -0.394 0.000 1.457 181 Q HN 0.538 nan 8.270 nan 0.000 0.394 182 F N 1.184 120.894 119.950 -0.400 0.000 2.394 182 F HA 0.443 4.969 4.527 -0.001 0.000 0.340 182 F C -1.887 173.850 175.800 -0.105 0.000 1.105 182 F CA -2.037 55.852 58.000 -0.184 0.000 1.124 182 F CB 0.980 39.979 39.000 -0.002 0.000 1.145 182 F HN 0.390 nan 8.300 nan 0.000 0.505 183 P HA -0.111 nan 4.420 nan 0.000 0.261 183 P C -0.596 176.826 177.300 0.203 0.000 1.165 183 P CA 0.238 63.417 63.100 0.133 0.000 0.759 183 P CB 0.355 32.157 31.700 0.170 0.000 0.772 184 K N 4.734 125.179 120.400 0.074 0.000 2.326 184 K HA 0.264 4.583 4.320 -0.001 0.000 0.275 184 K C -2.084 174.471 176.600 -0.075 0.000 1.018 184 K CA -1.606 54.691 56.287 0.017 0.000 0.962 184 K CB -0.291 32.201 32.500 -0.012 0.000 0.953 184 K HN 0.292 nan 8.250 nan 0.000 0.475 185 P HA 0.178 nan 4.420 nan 0.000 0.274 185 P C -0.778 176.329 177.300 -0.321 0.000 1.260 185 P CA -0.116 62.615 63.100 -0.615 0.000 0.793 185 P CB 0.361 31.803 31.700 -0.429 0.000 1.048 186 F N -3.611 116.077 119.950 -0.435 0.000 2.713 186 F HA 0.453 4.980 4.527 -0.001 0.000 0.311 186 F C -0.634 175.037 175.800 -0.216 0.000 1.141 186 F CA -1.447 56.391 58.000 -0.270 0.000 0.939 186 F CB 0.685 39.541 39.000 -0.240 0.000 1.325 186 F HN 0.130 nan 8.300 nan 0.000 0.453 187 E N 1.481 121.782 120.200 0.167 0.000 2.480 187 E HA 0.169 4.519 4.350 -0.001 0.000 0.258 187 E C -1.036 175.608 176.600 0.073 0.000 0.984 187 E CA -0.293 56.148 56.400 0.070 0.000 0.930 187 E CB 0.921 30.658 29.700 0.061 0.000 0.936 187 E HN 0.585 nan 8.360 nan 0.000 0.466 188 L N 5.180 126.369 121.223 -0.057 0.000 2.281 188 L HA 0.129 4.468 4.340 -0.001 0.000 0.285 188 L C 0.281 177.038 176.870 -0.187 0.000 1.074 188 L CA 0.126 54.868 54.840 -0.163 0.000 0.817 188 L CB 0.563 42.448 42.059 -0.289 0.000 1.168 188 L HN 0.488 nan 8.230 nan 0.000 0.434 189 N N 0.988 119.587 118.700 -0.168 0.000 2.160 189 N HA 0.121 4.861 4.740 -0.001 0.000 0.226 189 N C -0.757 174.699 175.510 -0.089 0.000 1.256 189 N CA -0.320 52.700 53.050 -0.051 0.000 0.890 189 N CB 0.451 38.960 38.487 0.037 0.000 1.116 189 N HN 0.471 nan 8.380 nan 0.000 0.517 190 T N 0.839 115.188 114.554 -0.342 0.000 2.841 190 T HA 0.566 4.915 4.350 -0.001 0.000 0.285 190 T C -1.007 173.439 174.700 -0.423 0.000 0.991 190 T CA -0.370 61.618 62.100 -0.186 0.000 0.966 190 T CB 0.961 69.776 68.868 -0.088 0.000 0.962 190 T HN -0.027 nan 8.240 nan 0.000 0.438 191 F N 0.344 120.296 119.950 0.004 0.000 2.613 191 F HA 0.476 5.002 4.527 -0.001 0.000 0.342 191 F C 1.650 177.436 175.800 -0.024 0.000 1.066 191 F CA -1.363 56.634 58.000 -0.004 0.000 1.002 191 F CB 0.389 39.391 39.000 0.004 0.000 1.319 191 F HN 0.269 nan 8.300 nan 0.000 0.495 192 V N 1.044 121.062 119.914 0.173 0.000 2.250 192 V HA -0.372 3.748 4.120 -0.001 0.000 0.250 192 V C 2.322 178.422 176.094 0.010 0.000 1.060 192 V CA 2.630 64.942 62.300 0.019 0.000 1.030 192 V CB -1.093 30.697 31.823 -0.056 0.000 0.643 192 V HN 0.873 nan 8.190 nan 0.000 0.445 193 K N 0.602 121.034 120.400 0.055 0.000 2.286 193 K HA -0.257 4.063 4.320 -0.001 0.000 0.203 193 K C 1.354 177.972 176.600 0.029 0.000 1.045 193 K CA 2.284 58.587 56.287 0.027 0.000 0.935 193 K CB -0.518 31.997 32.500 0.026 0.000 0.737 193 K HN 0.551 nan 8.250 nan 0.000 0.460 194 D N 0.525 120.962 120.400 0.061 0.000 2.349 194 D HA 0.025 4.665 4.640 -0.001 0.000 0.224 194 D C 1.489 177.798 176.300 0.016 0.000 1.029 194 D CA 0.650 54.679 54.000 0.049 0.000 0.879 194 D CB 0.290 41.140 40.800 0.084 0.000 0.906 194 D HN 0.348 nan 8.370 nan 0.000 0.528 195 L N 0.155 121.374 121.223 -0.005 0.000 2.672 195 L HA 0.197 4.536 4.340 -0.001 0.000 0.236 195 L C 0.929 177.775 176.870 -0.040 0.000 1.092 195 L CA -0.027 54.798 54.840 -0.026 0.000 0.887 195 L CB 0.408 42.441 42.059 -0.043 0.000 1.168 195 L HN -0.144 nan 8.230 nan 0.000 0.502 196 L N 1.208 122.402 121.223 -0.047 0.000 2.499 196 L HA 0.023 4.363 4.340 -0.001 0.000 0.281 196 L C 0.101 176.943 176.870 -0.046 0.000 1.234 196 L CA 0.175 54.982 54.840 -0.055 0.000 0.839 196 L CB 0.291 42.318 42.059 -0.054 0.000 1.104 196 L HN 0.062 nan 8.230 nan 0.000 0.500 197 L N 2.014 123.202 121.223 -0.059 0.000 2.416 197 L HA 0.381 4.720 4.340 -0.001 0.000 0.262 197 L C -2.006 174.828 176.870 -0.060 0.000 1.093 197 L CA -1.902 52.894 54.840 -0.073 0.000 0.801 197 L CB 0.691 42.668 42.059 -0.137 0.000 1.191 197 L HN 0.359 nan 8.230 nan 0.000 0.459 198 P HA 0.006 nan 4.420 nan 0.000 0.264 198 P C -0.280 176.996 177.300 -0.039 0.000 1.193 198 P CA -0.061 63.017 63.100 -0.036 0.000 0.763 198 P CB 0.477 32.160 31.700 -0.030 0.000 0.810 199 D N 1.132 121.515 120.400 -0.027 0.000 2.191 199 D HA -0.199 4.440 4.640 -0.001 0.000 0.195 199 D C 1.820 178.110 176.300 -0.017 0.000 1.003 199 D CA 2.073 56.060 54.000 -0.023 0.000 0.867 199 D CB -0.477 40.317 40.800 -0.011 0.000 0.926 199 D HN 0.408 nan 8.370 nan 0.000 0.450 200 S N 0.422 116.117 115.700 -0.008 0.000 2.374 200 S HA -0.230 4.239 4.470 -0.001 0.000 0.227 200 S C 1.801 176.414 174.600 0.020 0.000 1.037 200 S CA 1.187 59.392 58.200 0.008 0.000 1.024 200 S CB -0.502 62.701 63.200 0.006 0.000 0.861 200 S HN 0.400 nan 8.310 nan 0.000 0.456 201 E N 0.639 120.835 120.200 -0.007 0.000 2.216 201 E HA 0.013 4.363 4.350 -0.001 0.000 0.192 201 E C 2.031 178.633 176.600 0.003 0.000 0.988 201 E CA 0.942 57.341 56.400 -0.002 0.000 0.834 201 E CB -0.164 29.485 29.700 -0.086 0.000 0.772 201 E HN 0.455 nan 8.360 nan 0.000 0.479 202 V N 1.123 120.985 119.914 -0.086 0.000 2.535 202 V HA -0.159 3.961 4.120 -0.001 0.000 0.246 202 V C 1.802 177.709 176.094 -0.311 0.000 1.045 202 V CA 1.056 63.233 62.300 -0.204 0.000 1.058 202 V CB -0.484 31.264 31.823 -0.124 0.000 0.689 202 V HN 0.175 nan 8.190 nan 0.000 0.461 203 E N 0.897 121.035 120.200 -0.103 0.000 2.430 203 E HA -0.420 3.930 4.350 -0.001 0.000 0.243 203 E C 1.801 178.379 176.600 -0.037 0.000 1.111 203 E CA 2.638 59.017 56.400 -0.035 0.000 1.097 203 E CB -0.551 29.175 29.700 0.044 0.000 0.941 203 E HN 1.025 nan 8.360 nan 0.000 0.473 204 H N -0.619 118.493 119.070 0.071 0.000 2.560 204 H HA -0.011 4.545 4.556 -0.001 0.000 0.283 204 H C 1.749 177.140 175.328 0.104 0.000 1.028 204 H CA 1.009 57.106 56.048 0.081 0.000 1.221 204 H CB -0.316 29.495 29.762 0.082 0.000 1.363 204 H HN 0.189 nan 8.280 nan 0.000 0.594 205 L N 0.282 121.386 121.223 -0.198 0.000 2.554 205 L HA 0.164 4.504 4.340 -0.001 0.000 0.225 205 L C 0.315 177.232 176.870 0.079 0.000 1.104 205 L CA -0.360 54.477 54.840 -0.005 0.000 0.866 205 L CB 0.373 42.411 42.059 -0.035 0.000 1.047 205 L HN 0.082 nan 8.230 nan 0.000 0.468 206 V N 1.903 121.845 119.914 0.046 0.000 2.788 206 V HA -0.028 4.092 4.120 -0.001 0.000 0.307 206 V C 0.234 176.398 176.094 0.117 0.000 1.069 206 V CA 0.641 62.992 62.300 0.086 0.000 1.173 206 V CB 0.933 32.788 31.823 0.052 0.000 0.925 206 V HN 0.082 nan 8.190 nan 0.000 0.492 207 I N 3.130 123.796 120.570 0.159 0.000 2.499 207 I HA 0.358 4.527 4.170 -0.001 0.000 0.288 207 I C -0.952 175.231 176.117 0.110 0.000 1.048 207 I CA -0.490 60.887 61.300 0.129 0.000 1.062 207 I CB 2.087 40.175 38.000 0.146 0.000 1.238 207 I HN 0.591 nan 8.210 nan 0.000 0.426 208 D N 6.110 126.545 120.400 0.059 0.000 2.303 208 D HA 0.484 5.123 4.640 -0.001 0.000 0.236 208 D C -0.754 175.561 176.300 0.025 0.000 1.068 208 D CA -0.268 53.760 54.000 0.046 0.000 0.830 208 D CB 1.128 41.948 40.800 0.033 0.000 1.109 208 D HN 0.383 nan 8.370 nan 0.000 0.496 209 R N 3.212 123.728 120.500 0.026 0.000 2.574 209 R HA 0.268 4.608 4.340 -0.001 0.000 0.288 209 R C 0.605 176.910 176.300 0.008 0.000 1.004 209 R CA -0.716 55.387 56.100 0.004 0.000 0.895 209 R CB 1.520 31.810 30.300 -0.017 0.000 1.191 209 R HN 0.343 nan 8.270 nan 0.000 0.444 210 K N 0.713 121.113 120.400 0.000 0.000 2.366 210 K HA -0.090 4.229 4.320 -0.001 0.000 0.198 210 K C 0.684 177.283 176.600 -0.002 0.000 1.044 210 K CA 1.068 57.355 56.287 0.001 0.000 0.973 210 K CB 0.225 32.724 32.500 -0.001 0.000 0.767 210 K HN 0.543 nan 8.250 nan 0.000 0.475 211 D N 1.093 121.490 120.400 -0.006 0.000 2.324 211 D HA -0.086 4.553 4.640 -0.001 0.000 0.235 211 D C 0.316 176.614 176.300 -0.003 0.000 1.095 211 D CA 0.011 54.006 54.000 -0.008 0.000 0.871 211 D CB -0.228 40.563 40.800 -0.014 0.000 0.906 211 D HN 0.118 nan 8.370 nan 0.000 0.522 212 L N 1.424 122.650 121.223 0.005 0.000 2.369 212 L HA 0.190 4.530 4.340 -0.001 0.000 0.279 212 L C -0.781 176.090 176.870 0.001 0.000 1.108 212 L CA -0.204 54.644 54.840 0.013 0.000 0.852 212 L CB 0.775 42.850 42.059 0.027 0.000 1.169 212 L HN -0.221 nan 8.230 nan 0.000 0.452 213 V N 5.924 125.834 119.914 -0.007 0.000 2.850 213 V HA 0.486 4.605 4.120 -0.001 0.000 0.315 213 V C 0.188 176.267 176.094 -0.025 0.000 1.064 213 V CA -0.842 61.449 62.300 -0.015 0.000 0.979 213 V CB 1.999 33.811 31.823 -0.018 0.000 1.039 213 V HN 0.687 nan 8.190 nan 0.000 0.452 214 M N 2.745 122.329 119.600 -0.027 0.000 2.043 214 M HA 0.271 4.750 4.480 -0.001 0.000 0.322 214 M C 0.852 177.129 176.300 -0.039 0.000 0.962 214 M CA -0.337 54.941 55.300 -0.037 0.000 0.927 214 M CB 0.989 33.571 32.600 -0.030 0.000 1.466 214 M HN 0.931 nan 8.290 nan 0.000 0.412 215 T N -0.574 113.949 114.554 -0.052 0.000 3.043 215 T HA 0.191 4.540 4.350 -0.001 0.000 0.263 215 T C 0.707 175.382 174.700 -0.043 0.000 1.094 215 T CA 0.517 62.589 62.100 -0.047 0.000 1.127 215 T CB 0.460 69.294 68.868 -0.057 0.000 0.905 215 T HN 0.545 nan 8.240 nan 0.000 0.490 216 N N 0.152 118.823 118.700 -0.049 0.000 2.647 216 N HA 0.314 5.053 4.740 -0.001 0.000 0.266 216 N C -1.510 173.979 175.510 -0.037 0.000 1.373 216 N CA -0.636 52.390 53.050 -0.039 0.000 0.807 216 N CB 2.329 40.790 38.487 -0.042 0.000 1.513 216 N HN 0.172 nan 8.380 nan 0.000 0.505 217 Q N 0.779 120.562 119.800 -0.028 0.000 2.235 217 Q HA 0.190 4.530 4.340 -0.001 0.000 0.256 217 Q C -0.729 175.256 176.000 -0.025 0.000 0.951 217 Q CA -0.578 55.210 55.803 -0.025 0.000 0.890 217 Q CB 1.797 30.523 28.738 -0.020 0.000 1.279 217 Q HN 0.445 nan 8.270 nan 0.000 0.444 218 E N 1.946 122.132 120.200 -0.023 0.000 2.481 218 E HA -0.022 4.328 4.350 -0.001 0.000 0.263 218 E C -0.705 175.882 176.600 -0.022 0.000 0.992 218 E CA 0.134 56.522 56.400 -0.021 0.000 0.938 218 E CB 0.315 30.004 29.700 -0.018 0.000 0.933 218 E HN 0.429 nan 8.360 nan 0.000 0.453 219 I N 0.528 121.085 120.570 -0.023 0.000 2.612 219 I HA 0.287 4.457 4.170 -0.001 0.000 0.295 219 I C 0.340 176.432 176.117 -0.041 0.000 1.011 219 I CA -0.617 60.665 61.300 -0.030 0.000 1.326 219 I CB 1.492 39.474 38.000 -0.030 0.000 1.427 219 I HN 0.561 nan 8.210 nan 0.000 0.537 220 E N 2.303 122.477 120.200 -0.043 0.000 2.075 220 E HA 0.033 4.383 4.350 -0.001 0.000 0.190 220 E C 0.002 176.559 176.600 -0.072 0.000 0.969 220 E CA 0.628 56.999 56.400 -0.049 0.000 0.815 220 E CB 0.128 29.805 29.700 -0.037 0.000 0.776 220 E HN 0.656 nan 8.360 nan 0.000 0.457 221 Q N 1.314 121.068 119.800 -0.078 0.000 2.230 221 Q HA 0.227 4.566 4.340 -0.001 0.000 0.253 221 Q C -0.566 175.329 176.000 -0.176 0.000 0.919 221 Q CA -0.484 55.253 55.803 -0.110 0.000 0.908 221 Q CB 1.578 30.271 28.738 -0.075 0.000 1.245 221 Q HN 0.137 nan 8.270 nan 0.000 0.437 222 T N -0.067 114.305 114.554 -0.304 0.000 2.928 222 T HA 0.183 4.532 4.350 -0.001 0.000 0.305 222 T C -0.050 174.434 174.700 -0.360 0.000 1.035 222 T CA -0.359 61.366 62.100 -0.626 0.000 1.145 222 T CB 0.458 68.620 68.868 -1.176 0.000 0.963 222 T HN 0.471 nan 8.240 nan 0.000 0.545 223 T N 4.258 118.682 114.554 -0.217 0.000 2.916 223 T HA 0.472 4.821 4.350 -0.001 0.000 0.298 223 T C -2.671 172.247 174.700 0.363 0.000 1.031 223 T CA -1.330 60.829 62.100 0.097 0.000 0.993 223 T CB 2.220 71.118 68.868 0.049 0.000 1.045 223 T HN 0.458 nan 8.240 nan 0.000 0.454 224 P HA 0.213 nan 4.420 nan 0.000 0.218 224 P C -0.711 176.663 177.300 0.123 0.000 1.793 224 P CA -0.242 62.995 63.100 0.228 0.000 0.941 224 P CB -0.497 31.264 31.700 0.103 0.000 1.919 225 K N -1.436 119.047 120.400 0.140 0.000 2.575 225 K HA 0.411 4.730 4.320 -0.001 0.000 0.279 225 K C -0.796 175.869 176.600 0.107 0.000 0.969 225 K CA -0.797 55.545 56.287 0.092 0.000 0.868 225 K CB 0.415 32.958 32.500 0.071 0.000 1.457 225 K HN -0.143 nan 8.250 nan 0.000 0.426 226 T N -0.379 114.226 114.554 0.086 0.000 2.775 226 T HA 0.211 4.561 4.350 -0.001 0.000 0.287 226 T C 0.346 175.166 174.700 0.200 0.000 0.909 226 T CA -0.680 61.489 62.100 0.115 0.000 1.081 226 T CB 0.041 68.915 68.868 0.010 0.000 0.891 226 T HN 0.536 nan 8.240 nan 0.000 0.544 227 V N 3.901 123.940 119.914 0.207 0.000 2.348 227 V HA 0.467 4.587 4.120 -0.001 0.000 0.270 227 V C 0.409 176.598 176.094 0.158 0.000 1.037 227 V CA -1.114 61.273 62.300 0.146 0.000 0.872 227 V CB 0.602 32.473 31.823 0.080 0.000 1.002 227 V HN 0.959 nan 8.190 nan 0.000 0.464 228 R N 4.818 125.348 120.500 0.050 0.000 2.390 228 R HA 0.453 4.792 4.340 -0.001 0.000 0.291 228 R C -0.039 176.130 176.300 -0.218 0.000 1.070 228 R CA -0.404 55.518 56.100 -0.297 0.000 1.014 228 R CB 1.228 31.316 30.300 -0.353 0.000 1.007 228 R HN 0.936 nan 8.270 nan 0.000 0.466 229 L N 2.602 123.661 121.223 -0.273 0.000 2.445 229 L HA 0.384 4.724 4.340 -0.001 0.000 0.207 229 L C 1.144 177.916 176.870 -0.163 0.000 1.053 229 L CA 0.427 55.169 54.840 -0.163 0.000 0.841 229 L CB 0.389 42.375 42.059 -0.122 0.000 1.074 229 L HN 0.801 nan 8.230 nan 0.000 0.479 230 G N -0.520 108.148 108.800 -0.220 0.000 2.798 230 G HA2 0.719 4.678 3.960 -0.001 0.000 0.286 230 G HA3 0.719 4.678 3.960 -0.001 0.000 0.286 230 G C -1.604 173.202 174.900 -0.158 0.000 1.389 230 G CA -0.349 44.660 45.100 -0.152 0.000 0.894 230 G HN -0.116 nan 8.290 nan 0.000 0.488 231 I N -0.746 119.776 120.570 -0.081 0.000 2.865 231 I HA 0.574 4.743 4.170 -0.001 0.000 0.302 231 I C -1.115 175.000 176.117 -0.002 0.000 1.140 231 I CA -1.095 60.176 61.300 -0.047 0.000 1.021 231 I CB 2.720 40.693 38.000 -0.047 0.000 1.233 231 I HN 0.347 nan 8.210 nan 0.000 0.427 232 V N 4.406 124.333 119.914 0.022 0.000 2.789 232 V HA 0.789 4.909 4.120 -0.001 0.000 0.311 232 V C 0.570 176.662 176.094 -0.005 0.000 1.073 232 V CA 0.798 63.110 62.300 0.021 0.000 0.921 232 V CB 1.483 33.337 31.823 0.053 0.000 1.009 232 V HN 1.071 nan 8.190 nan 0.000 0.426 233 G N 5.726 114.516 108.800 -0.015 0.000 2.629 233 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.313 233 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.313 233 G C 0.591 175.483 174.900 -0.012 0.000 1.217 233 G CA 0.846 45.934 45.100 -0.019 0.000 0.994 233 G HN 0.763 nan 8.290 nan 0.000 0.549 234 K N 1.938 122.332 120.400 -0.010 0.000 2.410 234 K HA 0.408 4.728 4.320 -0.001 0.000 0.200 234 K C 1.409 178.008 176.600 -0.002 0.000 1.023 234 K CA 0.622 56.905 56.287 -0.006 0.000 1.149 234 K CB 0.116 32.613 32.500 -0.005 0.000 0.859 234 K HN 1.804 nan 8.250 nan 0.000 0.514 235 G N 1.710 110.510 108.800 -0.000 0.000 2.323 235 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.292 235 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.292 235 G C 0.360 175.270 174.900 0.017 0.000 1.040 235 G CA 0.164 45.267 45.100 0.004 0.000 0.942 235 G HN 0.480 nan 8.290 nan 0.000 0.506 236 G N -1.413 107.400 108.800 0.022 0.000 2.531 236 G HA2 0.570 4.530 3.960 -0.001 0.000 0.281 236 G HA3 0.570 4.530 3.960 -0.001 0.000 0.281 236 G C 0.257 175.186 174.900 0.048 0.000 1.382 236 G CA -0.599 44.519 45.100 0.029 0.000 1.045 236 G HN 0.561 nan 8.290 nan 0.000 0.533 237 Q N -0.476 119.353 119.800 0.049 0.000 2.300 237 Q HA 0.350 4.690 4.340 -0.001 0.000 0.280 237 Q C 1.178 177.221 176.000 0.071 0.000 1.033 237 Q CA 1.021 56.862 55.803 0.065 0.000 0.903 237 Q CB 0.799 29.569 28.738 0.054 0.000 1.195 237 Q HN 1.128 nan 8.270 nan 0.000 0.386 238 G N 2.636 111.500 108.800 0.107 0.000 2.205 238 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.261 238 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.261 238 G C 0.278 175.292 174.900 0.190 0.000 0.980 238 G CA 0.352 45.536 45.100 0.139 0.000 0.632 238 G HN 0.722 nan 8.290 nan 0.000 0.533 239 E N 0.007 120.288 120.200 0.136 0.000 2.496 239 E HA 0.260 4.610 4.350 -0.001 0.000 0.202 239 E C 0.589 177.263 176.600 0.124 0.000 1.021 239 E CA -0.234 56.239 56.400 0.123 0.000 1.015 239 E CB 0.480 30.202 29.700 0.037 0.000 1.102 239 E HN 0.513 nan 8.360 nan 0.000 0.452 240 R N 0.973 121.549 120.500 0.127 0.000 2.621 240 R HA 0.543 4.883 4.340 -0.001 0.000 0.292 240 R C -0.494 175.683 176.300 -0.205 0.000 0.969 240 R CA -0.510 55.555 56.100 -0.059 0.000 0.887 240 R CB 2.089 32.357 30.300 -0.053 0.000 1.180 240 R HN -0.020 nan 8.270 nan 0.000 0.450 241 I N 3.032 123.352 120.570 -0.416 0.000 2.377 241 I HA 0.383 4.553 4.170 -0.001 0.000 0.293 241 I C -0.728 174.947 176.117 -0.737 0.000 0.987 241 I CA -0.844 60.153 61.300 -0.505 0.000 1.185 241 I CB 0.968 38.771 38.000 -0.329 0.000 1.341 241 I HN 0.450 nan 8.210 nan 0.000 0.455 242 Y N 2.702 122.721 120.300 -0.469 0.000 2.621 242 Y HA 0.371 4.921 4.550 -0.001 0.000 0.334 242 Y C 0.621 176.424 175.900 -0.161 0.000 1.074 242 Y CA -0.714 57.204 58.100 -0.304 0.000 1.149 242 Y CB 1.752 40.007 38.460 -0.342 0.000 1.302 242 Y HN 0.460 nan 8.280 nan 0.000 0.501 243 S N -0.178 115.605 115.700 0.138 0.000 2.537 243 S HA 0.108 4.577 4.470 -0.001 0.000 0.275 243 S C 0.938 175.685 174.600 0.244 0.000 1.272 243 S CA -0.158 58.125 58.200 0.138 0.000 1.050 243 S CB 0.426 63.672 63.200 0.076 0.000 0.961 243 S HN 0.821 nan 8.310 nan 0.000 0.496 244 T N 2.321 116.999 114.554 0.206 0.000 3.163 244 T HA 0.091 4.441 4.350 -0.001 0.000 0.260 244 T C 1.365 176.119 174.700 0.089 0.000 1.156 244 T CA 0.359 62.554 62.100 0.157 0.000 1.072 244 T CB -0.217 68.700 68.868 0.082 0.000 0.937 244 T HN 0.569 nan 8.240 nan 0.000 0.528 245 R N 0.496 121.032 120.500 0.060 0.000 2.280 245 R HA 0.427 4.766 4.340 -0.001 0.000 0.195 245 R C 1.390 177.664 176.300 -0.043 0.000 0.935 245 R CA 0.424 56.496 56.100 -0.046 0.000 1.033 245 R CB -0.206 30.048 30.300 -0.075 0.000 0.964 245 R HN 0.524 nan 8.270 nan 0.000 0.489 246 G N -0.341 108.529 108.800 0.117 0.000 3.019 246 G HA2 0.446 4.406 3.960 -0.001 0.000 0.152 246 G HA3 0.446 4.406 3.960 -0.001 0.000 0.152 246 G C -0.686 174.393 174.900 0.298 0.000 1.320 246 G CA -0.306 44.918 45.100 0.207 0.000 1.013 246 G HN 0.184 nan 8.290 nan 0.000 0.593 247 I N -2.131 118.567 120.570 0.213 0.000 2.646 247 I HA 0.784 4.953 4.170 -0.001 0.000 0.299 247 I C 0.259 176.431 176.117 0.092 0.000 1.036 247 I CA -1.432 59.952 61.300 0.139 0.000 1.074 247 I CB 1.953 39.999 38.000 0.076 0.000 1.258 247 I HN 0.560 nan 8.210 nan 0.000 0.430 248 A N 6.221 129.077 122.820 0.060 0.000 2.492 248 A HA 0.487 4.807 4.320 -0.001 0.000 0.254 248 A C 0.514 178.080 177.584 -0.030 0.000 1.091 248 A CA -0.450 51.626 52.037 0.065 0.000 0.768 248 A CB -0.421 18.572 19.000 -0.012 0.000 1.028 248 A HN 0.898 nan 8.150 nan 0.000 0.498 249 I N 0.230 120.712 120.570 -0.146 0.000 3.112 249 I HA 0.173 4.343 4.170 -0.001 0.000 0.284 249 I C 0.507 176.577 176.117 -0.078 0.000 1.227 249 I CA -0.283 60.891 61.300 -0.210 0.000 1.369 249 I CB -0.056 37.703 38.000 -0.401 0.000 1.376 249 I HN 0.520 nan 8.210 nan 0.000 0.608 250 T N 5.687 120.208 114.554 -0.056 0.000 2.866 250 T HA 0.137 4.486 4.350 -0.001 0.000 0.293 250 T C 0.038 174.739 174.700 0.001 0.000 1.005 250 T CA -0.172 61.917 62.100 -0.017 0.000 1.162 250 T CB -0.196 68.665 68.868 -0.011 0.000 0.968 250 T HN 0.236 nan 8.240 nan 0.000 0.530 251 L N 4.335 125.570 121.223 0.019 0.000 2.397 251 L HA 0.404 4.744 4.340 -0.001 0.000 0.271 251 L C 0.781 177.675 176.870 0.040 0.000 1.148 251 L CA 0.345 55.209 54.840 0.041 0.000 0.825 251 L CB 0.999 43.094 42.059 0.060 0.000 1.117 251 L HN 0.843 nan 8.230 nan 0.000 0.456 252 S N 1.217 116.939 115.700 0.037 0.000 2.599 252 S HA 0.821 5.290 4.470 -0.001 0.000 0.294 252 S C 0.443 175.042 174.600 -0.001 0.000 1.094 252 S CA -0.169 58.046 58.200 0.026 0.000 0.931 252 S CB 1.717 64.939 63.200 0.037 0.000 1.093 252 S HN 0.623 nan 8.310 nan 0.000 0.488 253 A N 0.443 123.228 122.820 -0.058 0.000 1.878 253 A HA 0.226 4.545 4.320 -0.001 0.000 0.213 253 A C 1.143 178.511 177.584 -0.361 0.000 1.192 253 A CA 0.618 52.513 52.037 -0.237 0.000 0.619 253 A CB -0.911 17.858 19.000 -0.384 0.000 0.837 253 A HN 0.857 nan 8.150 nan 0.000 0.446 254 Y N 0.539 120.862 120.300 0.039 0.000 2.485 254 Y HA 0.344 4.893 4.550 -0.001 0.000 0.260 254 Y C 1.690 177.603 175.900 0.021 0.000 1.173 254 Y CA -0.727 57.391 58.100 0.031 0.000 1.252 254 Y CB -0.509 37.969 38.460 0.030 0.000 1.123 254 Y HN 0.273 nan 8.280 nan 0.000 0.524 255 G N 0.514 109.379 108.800 0.108 0.000 2.568 255 G HA2 0.324 4.284 3.960 -0.001 0.000 0.231 255 G HA3 0.324 4.284 3.960 -0.001 0.000 0.231 255 G C 0.551 175.483 174.900 0.052 0.000 1.261 255 G CA 0.381 45.525 45.100 0.074 0.000 0.855 255 G HN 0.391 nan 8.290 nan 0.000 0.576 256 G N -1.232 107.595 108.800 0.044 0.000 3.075 256 G HA2 0.909 4.868 3.960 -0.001 0.000 0.253 256 G HA3 0.909 4.868 3.960 -0.001 0.000 0.253 256 G C 0.128 175.035 174.900 0.012 0.000 1.353 256 G CA -0.036 45.079 45.100 0.024 0.000 1.051 256 G HN 2.060 nan 8.290 nan 0.000 0.553 257 G N -1.756 107.038 108.800 -0.011 0.000 2.629 257 G HA2 0.112 4.072 3.960 -0.001 0.000 0.686 257 G HA3 0.112 4.072 3.960 -0.001 0.000 0.686 257 G C 0.487 175.331 174.900 -0.092 0.000 1.232 257 G CA 0.106 45.187 45.100 -0.031 0.000 0.803 257 G HN 1.227 nan 8.290 nan 0.000 0.638 258 I N -0.118 120.326 120.570 -0.210 0.000 2.335 258 I HA 0.112 4.281 4.170 -0.001 0.000 0.251 258 I C 1.420 177.281 176.117 -0.426 0.000 1.129 258 I CA 1.269 62.335 61.300 -0.390 0.000 1.402 258 I CB -0.237 37.393 38.000 -0.618 0.000 1.069 258 I HN 0.390 nan 8.210 nan 0.000 0.424 259 F N 1.240 121.175 119.950 -0.026 0.000 2.975 259 F HA 0.542 5.069 4.527 -0.001 0.000 0.311 259 F C 1.004 176.764 175.800 -0.066 0.000 1.239 259 F CA -0.838 57.140 58.000 -0.036 0.000 1.282 259 F CB -1.177 37.815 39.000 -0.013 0.000 1.071 259 F HN -0.097 nan 8.300 nan 0.000 0.516 260 A N 0.777 123.613 122.820 0.026 0.000 2.587 260 A HA 0.170 4.489 4.320 -0.001 0.000 0.233 260 A C 1.439 178.962 177.584 -0.103 0.000 1.049 260 A CA 0.436 52.456 52.037 -0.029 0.000 0.754 260 A CB 0.024 18.991 19.000 -0.057 0.000 0.977 260 A HN 0.798 nan 8.150 nan 0.000 0.509 261 K N -0.863 119.503 120.400 -0.057 0.000 3.507 261 K HA -0.285 4.034 4.320 -0.001 0.000 0.287 261 K C 1.186 177.763 176.600 -0.038 0.000 0.922 261 K CA 2.396 58.642 56.287 -0.068 0.000 1.216 261 K CB -1.917 30.501 32.500 -0.136 0.000 1.428 261 K HN 1.154 nan 8.250 nan 0.000 0.453 262 T N -2.682 111.848 114.554 -0.040 0.000 2.955 262 T HA 0.417 4.767 4.350 -0.001 0.000 0.251 262 T C 0.885 175.677 174.700 0.154 0.000 1.002 262 T CA 0.971 63.108 62.100 0.060 0.000 0.970 262 T CB 1.060 69.962 68.868 0.058 0.000 1.091 262 T HN 0.980 nan 8.240 nan 0.000 0.495 263 G N 0.012 108.884 108.800 0.121 0.000 2.756 263 G HA2 0.328 4.288 3.960 -0.001 0.000 0.678 263 G HA3 0.328 4.288 3.960 -0.001 0.000 0.678 263 G C -0.090 174.738 174.900 -0.120 0.000 1.349 263 G CA -0.514 44.633 45.100 0.078 0.000 0.847 263 G HN 1.064 nan 8.290 nan 0.000 0.548 264 G N -1.177 107.309 108.800 -0.523 0.000 2.417 264 G HA2 0.759 4.718 3.960 -0.001 0.000 0.334 264 G HA3 0.759 4.718 3.960 -0.001 0.000 0.334 264 G C -1.283 173.030 174.900 -0.978 0.000 1.150 264 G CA -0.638 43.785 45.100 -1.128 0.000 0.923 264 G HN 0.812 nan 8.290 nan 0.000 0.485 265 Y N 0.195 120.272 120.300 -0.371 0.000 2.477 265 Y HA 0.350 4.899 4.550 -0.001 0.000 0.347 265 Y C -0.069 175.742 175.900 -0.149 0.000 0.981 265 Y CA -1.087 56.915 58.100 -0.163 0.000 1.033 265 Y CB 2.556 40.966 38.460 -0.082 0.000 1.245 265 Y HN 0.322 nan 8.280 nan 0.000 0.455 266 L N 5.262 126.491 121.223 0.010 0.000 2.375 266 L HA 0.352 4.692 4.340 -0.001 0.000 0.276 266 L C -1.061 175.832 176.870 0.039 0.000 1.162 266 L CA -0.208 54.630 54.840 -0.002 0.000 0.991 266 L CB -0.573 41.472 42.059 -0.023 0.000 1.315 266 L HN 0.445 nan 8.230 nan 0.000 0.431 267 V N 5.374 125.311 119.914 0.039 0.000 2.348 267 V HA 0.248 4.368 4.120 -0.001 0.000 0.270 267 V C 0.899 177.002 176.094 0.015 0.000 1.037 267 V CA -0.613 61.706 62.300 0.031 0.000 0.872 267 V CB 0.523 32.362 31.823 0.028 0.000 1.002 267 V HN 0.883 nan 8.190 nan 0.000 0.464 268 N N 4.327 123.034 118.700 0.010 0.000 2.716 268 N HA -0.245 4.494 4.740 -0.001 0.000 0.250 268 N C 1.144 176.657 175.510 0.005 0.000 1.033 268 N CA 0.578 53.631 53.050 0.005 0.000 0.727 268 N CB -0.810 37.678 38.487 0.002 0.000 0.950 268 N HN 1.298 nan 8.380 nan 0.000 0.541 269 G N -1.324 107.479 108.800 0.005 0.000 2.225 269 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.254 269 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.254 269 G C 0.058 174.964 174.900 0.010 0.000 0.988 269 G CA 0.817 45.920 45.100 0.005 0.000 0.625 269 G HN 0.458 nan 8.290 nan 0.000 0.527 270 K N 0.194 120.602 120.400 0.013 0.000 2.166 270 K HA 0.651 4.971 4.320 -0.001 0.000 0.245 270 K C -0.302 176.311 176.600 0.021 0.000 0.967 270 K CA -0.056 56.244 56.287 0.022 0.000 0.863 270 K CB 1.878 34.393 32.500 0.024 0.000 1.107 270 K HN 0.110 nan 8.250 nan 0.000 0.436 271 T N 1.720 116.298 114.554 0.040 0.000 2.770 271 T HA 0.493 4.842 4.350 -0.001 0.000 0.283 271 T C -0.975 173.770 174.700 0.075 0.000 0.988 271 T CA -0.719 61.395 62.100 0.023 0.000 0.957 271 T CB 0.260 69.179 68.868 0.084 0.000 0.930 271 T HN 0.774 nan 8.240 nan 0.000 0.443 272 R N 2.668 123.149 120.500 -0.032 0.000 2.752 272 R HA 0.625 4.964 4.340 -0.001 0.000 0.271 272 R C -1.035 175.246 176.300 -0.033 0.000 1.026 272 R CA -1.264 54.881 56.100 0.075 0.000 0.901 272 R CB 1.299 31.642 30.300 0.071 0.000 1.243 272 R HN 0.597 nan 8.270 nan 0.000 0.463 273 K N 1.226 121.724 120.400 0.164 0.000 2.148 273 K HA 0.422 4.741 4.320 -0.001 0.000 0.239 273 K C -0.406 176.293 176.600 0.164 0.000 1.018 273 K CA -0.886 55.504 56.287 0.172 0.000 0.923 273 K CB 0.847 33.504 32.500 0.262 0.000 1.117 273 K HN 0.347 nan 8.250 nan 0.000 0.477 274 L N 1.395 122.720 121.223 0.170 0.000 2.395 274 L HA 0.189 4.528 4.340 -0.001 0.000 0.269 274 L C 0.397 177.436 176.870 0.282 0.000 1.133 274 L CA -0.704 54.223 54.840 0.144 0.000 0.812 274 L CB 0.540 42.636 42.059 0.061 0.000 1.125 274 L HN 0.713 nan 8.230 nan 0.000 0.452 275 H N 3.834 122.981 119.070 0.128 0.000 2.652 275 H HA 0.134 4.689 4.556 -0.001 0.000 0.349 275 H C -1.938 173.449 175.328 0.099 0.000 1.099 275 H CA -1.102 55.035 56.048 0.148 0.000 1.417 275 H CB 1.357 31.164 29.762 0.075 0.000 1.457 275 H HN 0.284 nan 8.280 nan 0.000 0.568 276 P HA -0.287 nan 4.420 nan 0.000 0.217 276 P C 1.370 178.577 177.300 -0.156 0.000 1.158 276 P CA 2.091 64.979 63.100 -0.354 0.000 0.887 276 P CB 0.141 31.551 31.700 -0.483 0.000 0.792 277 R N 0.438 120.946 120.500 0.014 0.000 2.091 277 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 277 R C 2.106 178.411 176.300 0.008 0.000 1.136 277 R CA 1.851 58.029 56.100 0.129 0.000 0.959 277 R CB -0.879 29.610 30.300 0.314 0.000 0.856 277 R HN 0.241 nan 8.270 nan 0.000 0.437 278 E N -0.475 119.781 120.200 0.093 0.000 2.110 278 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 278 E C 2.218 178.737 176.600 -0.136 0.000 0.988 278 E CA 1.399 57.788 56.400 -0.019 0.000 0.804 278 E CB -0.269 29.438 29.700 0.010 0.000 0.745 278 E HN 0.422 nan 8.360 nan 0.000 0.458 279 C N 1.171 120.360 119.300 -0.185 0.000 2.413 279 C HA -0.165 4.294 4.460 -0.001 0.000 0.277 279 C C 3.013 177.637 174.990 -0.611 0.000 1.228 279 C CA 0.903 59.732 59.018 -0.314 0.000 1.731 279 C CB -1.158 26.427 27.740 -0.258 0.000 2.042 279 C HN 0.557 nan 8.230 nan 0.000 0.468 280 A N 0.834 123.058 122.820 -0.993 0.000 1.869 280 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 280 A C 2.227 179.636 177.584 -0.293 0.000 1.203 280 A CA 2.024 53.482 52.037 -0.964 0.000 0.638 280 A CB -0.716 17.917 19.000 -0.612 0.000 0.831 280 A HN 0.674 nan 8.150 nan 0.000 0.450 281 R N -1.213 119.185 120.500 -0.170 0.000 2.103 281 R HA -0.118 4.222 4.340 -0.001 0.000 0.242 281 R C 1.954 178.217 176.300 -0.062 0.000 1.142 281 R CA 1.470 57.532 56.100 -0.062 0.000 0.960 281 R CB -0.766 29.506 30.300 -0.047 0.000 0.858 281 R HN 0.377 nan 8.270 nan 0.000 0.439 282 V N 0.848 120.698 119.914 -0.108 0.000 2.913 282 V HA -0.140 3.980 4.120 -0.001 0.000 0.260 282 V C 1.732 177.799 176.094 -0.045 0.000 1.098 282 V CA 1.243 63.494 62.300 -0.082 0.000 1.121 282 V CB -0.109 31.650 31.823 -0.106 0.000 0.714 282 V HN 0.307 nan 8.190 nan 0.000 0.487 283 M N -0.687 118.894 119.600 -0.032 0.000 2.428 283 M HA 0.320 4.800 4.480 -0.001 0.000 0.239 283 M C 1.401 177.779 176.300 0.130 0.000 1.121 283 M CA 0.893 56.244 55.300 0.084 0.000 1.019 283 M CB -0.330 32.360 32.600 0.149 0.000 1.485 283 M HN 0.436 nan 8.290 nan 0.000 0.484 284 G N 1.296 110.132 108.800 0.061 0.000 2.256 284 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.272 284 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.272 284 G C -0.674 174.195 174.900 -0.053 0.000 1.076 284 G CA -0.134 44.962 45.100 -0.006 0.000 0.882 284 G HN 0.430 nan 8.290 nan 0.000 0.497 285 Y N 0.495 120.740 120.300 -0.091 0.000 2.361 285 Y HA 0.562 5.112 4.550 -0.001 0.000 0.332 285 Y C -1.339 174.552 175.900 -0.016 0.000 1.101 285 Y CA -2.175 55.881 58.100 -0.072 0.000 1.137 285 Y CB 1.795 40.180 38.460 -0.125 0.000 1.207 285 Y HN 0.110 nan 8.280 nan 0.000 0.463 286 P HA 0.030 nan 4.420 nan 0.000 0.275 286 P C -0.257 177.146 177.300 0.171 0.000 1.228 286 P CA -0.097 63.075 63.100 0.120 0.000 0.786 286 P CB 1.234 32.994 31.700 0.101 0.000 0.927 287 D N 0.933 121.401 120.400 0.113 0.000 2.354 287 D HA -0.112 4.527 4.640 -0.001 0.000 0.216 287 D C 1.673 178.044 176.300 0.118 0.000 0.970 287 D CA 1.367 55.432 54.000 0.109 0.000 0.905 287 D CB 0.051 40.891 40.800 0.065 0.000 0.903 287 D HN 0.462 nan 8.370 nan 0.000 0.508 288 S N -0.437 115.333 115.700 0.117 0.000 2.481 288 S HA -0.156 4.314 4.470 -0.001 0.000 0.231 288 S C 0.841 175.499 174.600 0.097 0.000 0.996 288 S CA -0.208 58.041 58.200 0.083 0.000 0.942 288 S CB -0.472 62.766 63.200 0.063 0.000 0.768 288 S HN 0.234 nan 8.310 nan 0.000 0.520 289 Y N 3.078 123.418 120.300 0.066 0.000 2.511 289 Y HA 0.285 4.834 4.550 -0.001 0.000 0.332 289 Y C 0.240 176.168 175.900 0.046 0.000 1.177 289 Y CA -0.098 58.046 58.100 0.075 0.000 1.422 289 Y CB 0.494 39.086 38.460 0.220 0.000 1.271 289 Y HN 0.065 nan 8.280 nan 0.000 0.550 290 K N 6.385 126.504 120.400 -0.468 0.000 2.264 290 K HA 0.347 4.667 4.320 -0.001 0.000 0.277 290 K C -0.786 175.732 176.600 -0.137 0.000 1.067 290 K CA -0.750 55.384 56.287 -0.255 0.000 0.900 290 K CB 0.792 33.106 32.500 -0.311 0.000 1.124 290 K HN 0.552 nan 8.250 nan 0.000 0.469 291 V N 0.400 120.366 119.914 0.087 0.000 2.881 291 V HA 0.132 4.252 4.120 -0.001 0.000 0.303 291 V C 0.529 176.629 176.094 0.009 0.000 1.070 291 V CA -0.667 61.708 62.300 0.125 0.000 1.074 291 V CB 0.937 32.867 31.823 0.179 0.000 1.012 291 V HN 0.738 nan 8.190 nan 0.000 0.482 292 H N 5.958 124.982 119.070 -0.076 0.000 2.928 292 H HA 0.170 4.725 4.556 -0.001 0.000 0.338 292 H C -1.490 173.792 175.328 -0.076 0.000 1.047 292 H CA -0.630 55.374 56.048 -0.072 0.000 1.435 292 H CB 1.849 31.562 29.762 -0.082 0.000 1.428 292 H HN 0.641 nan 8.280 nan 0.000 0.590 293 P HA -0.131 nan 4.420 nan 0.000 0.219 293 P C 0.519 177.828 177.300 0.014 0.000 1.146 293 P CA 0.703 63.718 63.100 -0.142 0.000 0.808 293 P CB 0.298 31.871 31.700 -0.212 0.000 0.779 294 S N 0.244 116.091 115.700 0.245 0.000 2.399 294 S HA 0.210 4.680 4.470 -0.001 0.000 0.301 294 S C 1.443 176.041 174.600 -0.004 0.000 1.093 294 S CA -0.139 58.127 58.200 0.110 0.000 1.077 294 S CB -0.214 63.018 63.200 0.054 0.000 0.980 294 S HN 0.219 nan 8.310 nan 0.000 0.494 295 T N 2.841 117.359 114.554 -0.061 0.000 2.653 295 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 295 T C 2.054 176.666 174.700 -0.147 0.000 1.035 295 T CA 1.953 63.948 62.100 -0.174 0.000 1.154 295 T CB -1.004 67.792 68.868 -0.120 0.000 0.862 295 T HN 0.612 nan 8.240 nan 0.000 0.441 296 S N 0.918 116.621 115.700 0.005 0.000 2.365 296 S HA -0.246 4.224 4.470 -0.001 0.000 0.225 296 S C 2.318 176.901 174.600 -0.029 0.000 1.039 296 S CA 1.504 59.751 58.200 0.078 0.000 1.033 296 S CB -0.573 62.628 63.200 0.002 0.000 0.887 296 S HN 0.527 nan 8.310 nan 0.000 0.447 297 Q N 0.571 120.257 119.800 -0.189 0.000 2.119 297 Q HA 0.079 4.418 4.340 -0.001 0.000 0.201 297 Q C 2.589 178.444 176.000 -0.242 0.000 0.972 297 Q CA 1.364 56.985 55.803 -0.302 0.000 0.847 297 Q CB -0.949 27.421 28.738 -0.613 0.000 0.903 297 Q HN 0.683 nan 8.270 nan 0.000 0.433 298 A N 0.255 122.940 122.820 -0.225 0.000 1.908 298 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 298 A C 1.877 179.349 177.584 -0.187 0.000 1.181 298 A CA 1.341 53.215 52.037 -0.272 0.000 0.627 298 A CB -0.821 18.031 19.000 -0.247 0.000 0.818 298 A HN 0.285 nan 8.150 nan 0.000 0.445 299 Y N 0.037 120.335 120.300 -0.003 0.000 2.097 299 Y HA -0.223 4.326 4.550 -0.001 0.000 0.282 299 Y C 2.439 178.324 175.900 -0.025 0.000 1.152 299 Y CA 1.739 59.865 58.100 0.044 0.000 1.136 299 Y CB -0.705 37.766 38.460 0.017 0.000 0.975 299 Y HN 0.405 nan 8.280 nan 0.000 0.498 300 K N 0.272 120.714 120.400 0.069 0.000 2.020 300 K HA -0.296 4.024 4.320 -0.001 0.000 0.212 300 K C 2.010 178.546 176.600 -0.107 0.000 1.050 300 K CA 2.192 58.423 56.287 -0.093 0.000 0.929 300 K CB -0.245 32.150 32.500 -0.176 0.000 0.714 300 K HN 0.416 nan 8.250 nan 0.000 0.443 301 Q N -0.552 119.161 119.800 -0.144 0.000 1.975 301 Q HA -0.189 4.150 4.340 -0.001 0.000 0.205 301 Q C 2.157 178.060 176.000 -0.162 0.000 0.990 301 Q CA 2.139 57.826 55.803 -0.193 0.000 0.845 301 Q CB -0.313 28.228 28.738 -0.329 0.000 0.913 301 Q HN 0.290 nan 8.270 nan 0.000 0.420 302 F N 0.487 120.388 119.950 -0.081 0.000 2.161 302 F HA -0.122 4.404 4.527 -0.001 0.000 0.300 302 F C 2.356 178.131 175.800 -0.042 0.000 1.089 302 F CA 1.250 59.183 58.000 -0.112 0.000 1.282 302 F CB -1.163 37.760 39.000 -0.129 0.000 1.010 302 F HN 0.177 nan 8.300 nan 0.000 0.485 303 G N 0.464 109.362 108.800 0.164 0.000 2.513 303 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.219 303 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.219 303 G C 1.097 176.022 174.900 0.042 0.000 1.160 303 G CA 1.368 46.519 45.100 0.084 0.000 0.767 303 G HN 0.483 nan 8.290 nan 0.000 0.571 304 N N -0.603 118.106 118.700 0.015 0.000 2.328 304 N HA 0.251 4.990 4.740 -0.001 0.000 0.247 304 N C 0.508 176.042 175.510 0.039 0.000 1.165 304 N CA 0.231 53.287 53.050 0.011 0.000 0.873 304 N CB 0.496 38.976 38.487 -0.011 0.000 1.125 304 N HN 0.204 nan 8.380 nan 0.000 0.513 305 S N -0.604 115.147 115.700 0.086 0.000 2.477 305 S HA 0.545 5.014 4.470 -0.001 0.000 0.261 305 S C -0.298 174.383 174.600 0.135 0.000 1.197 305 S CA -0.379 57.907 58.200 0.142 0.000 1.015 305 S CB 0.422 63.751 63.200 0.215 0.000 1.077 305 S HN 0.090 nan 8.310 nan 0.000 0.505 306 V N 0.941 120.964 119.914 0.182 0.000 2.888 306 V HA 0.527 4.647 4.120 -0.001 0.000 0.309 306 V C -1.177 174.980 176.094 0.104 0.000 1.114 306 V CA -0.794 61.575 62.300 0.115 0.000 0.940 306 V CB 1.971 33.840 31.823 0.077 0.000 1.021 306 V HN 0.644 nan 8.190 nan 0.000 0.426 307 V N 8.196 128.151 119.914 0.068 0.000 2.400 307 V HA 0.069 4.189 4.120 -0.001 0.000 0.263 307 V C 1.783 177.824 176.094 -0.089 0.000 1.026 307 V CA 0.226 62.540 62.300 0.024 0.000 1.077 307 V CB -0.288 31.554 31.823 0.032 0.000 1.054 307 V HN 0.764 nan 8.190 nan 0.000 0.477 308 I N 3.792 124.253 120.570 -0.181 0.000 2.074 308 I HA -0.329 3.841 4.170 -0.001 0.000 0.238 308 I C 2.256 178.217 176.117 -0.260 0.000 1.037 308 I CA 2.353 63.475 61.300 -0.296 0.000 1.301 308 I CB -0.924 36.809 38.000 -0.444 0.000 1.016 308 I HN 0.638 nan 8.210 nan 0.000 0.400 309 N N 0.465 119.034 118.700 -0.218 0.000 2.122 309 N HA -0.217 4.522 4.740 -0.001 0.000 0.199 309 N C 1.741 177.057 175.510 -0.324 0.000 1.007 309 N CA 1.968 54.869 53.050 -0.248 0.000 0.892 309 N CB -0.513 37.923 38.487 -0.086 0.000 1.050 309 N HN 0.195 nan 8.380 nan 0.000 0.468 310 V N 0.323 120.120 119.914 -0.195 0.000 2.261 310 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 310 V C 1.996 177.931 176.094 -0.265 0.000 1.047 310 V CA 1.463 63.624 62.300 -0.232 0.000 1.015 310 V CB -0.577 31.055 31.823 -0.318 0.000 0.642 310 V HN 0.222 nan 8.190 nan 0.000 0.446 311 L N -0.241 120.820 121.223 -0.270 0.000 2.187 311 L HA -0.207 4.133 4.340 -0.001 0.000 0.213 311 L C 2.481 179.261 176.870 -0.150 0.000 1.100 311 L CA 1.667 56.386 54.840 -0.202 0.000 0.765 311 L CB -1.036 40.761 42.059 -0.438 0.000 0.904 311 L HN 0.384 nan 8.230 nan 0.000 0.437 312 Q N -1.445 118.198 119.800 -0.263 0.000 2.030 312 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 312 Q C 2.294 178.191 176.000 -0.172 0.000 0.986 312 Q CA 2.083 57.725 55.803 -0.268 0.000 0.843 312 Q CB -0.410 28.068 28.738 -0.433 0.000 0.904 312 Q HN 0.424 nan 8.270 nan 0.000 0.420 313 Y N 0.822 121.105 120.300 -0.028 0.000 2.014 313 Y HA -0.265 4.285 4.550 -0.001 0.000 0.270 313 Y C 2.315 178.232 175.900 0.027 0.000 1.145 313 Y CA 1.132 59.238 58.100 0.010 0.000 1.106 313 Y CB -0.923 37.539 38.460 0.003 0.000 0.968 313 Y HN 0.090 nan 8.280 nan 0.000 0.484 314 I N -0.076 120.561 120.570 0.111 0.000 2.143 314 I HA -0.449 3.721 4.170 -0.001 0.000 0.245 314 I C 2.588 178.713 176.117 0.013 0.000 1.068 314 I CA 1.617 62.925 61.300 0.014 0.000 1.326 314 I CB -0.894 37.048 38.000 -0.097 0.000 1.028 314 I HN 0.275 nan 8.210 nan 0.000 0.412 315 A N -0.001 122.852 122.820 0.055 0.000 1.908 315 A HA -0.302 4.017 4.320 -0.001 0.000 0.218 315 A C 2.295 179.932 177.584 0.088 0.000 1.181 315 A CA 1.881 53.958 52.037 0.068 0.000 0.627 315 A CB -1.150 17.900 19.000 0.084 0.000 0.818 315 A HN 0.561 nan 8.150 nan 0.000 0.445 316 Y N 1.339 121.650 120.300 0.019 0.000 2.165 316 Y HA -0.252 4.298 4.550 -0.001 0.000 0.286 316 Y C 2.122 178.040 175.900 0.030 0.000 1.155 316 Y CA 2.241 60.359 58.100 0.029 0.000 1.164 316 Y CB -0.247 38.243 38.460 0.050 0.000 0.978 316 Y HN 0.369 nan 8.280 nan 0.000 0.513 317 N N 0.287 119.057 118.700 0.116 0.000 2.216 317 N HA -0.130 4.610 4.740 -0.001 0.000 0.183 317 N C 1.910 177.473 175.510 0.088 0.000 1.017 317 N CA 1.668 54.719 53.050 0.002 0.000 0.861 317 N CB -0.415 37.995 38.487 -0.128 0.000 0.986 317 N HN 0.416 nan 8.380 nan 0.000 0.428 318 I N 0.339 121.021 120.570 0.187 0.000 2.264 318 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 318 I C 2.244 178.417 176.117 0.093 0.000 1.111 318 I CA 1.314 62.742 61.300 0.213 0.000 1.382 318 I CB -0.614 37.390 38.000 0.007 0.000 1.060 318 I HN 0.185 nan 8.210 nan 0.000 0.418 319 G N -0.177 108.606 108.800 -0.028 0.000 2.464 319 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.214 319 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.214 319 G C 1.697 176.507 174.900 -0.150 0.000 1.218 319 G CA 0.824 45.864 45.100 -0.100 0.000 0.794 319 G HN 0.314 nan 8.290 nan 0.000 0.542 320 S N 0.886 116.415 115.700 -0.285 0.000 2.393 320 S HA -0.222 4.248 4.470 -0.001 0.000 0.235 320 S C 2.720 177.258 174.600 -0.104 0.000 1.061 320 S CA 1.941 60.001 58.200 -0.234 0.000 1.129 320 S CB -0.499 62.542 63.200 -0.265 0.000 1.011 320 S HN 0.404 nan 8.310 nan 0.000 0.436 321 S N 1.078 116.727 115.700 -0.085 0.000 2.419 321 S HA 0.034 4.504 4.470 -0.001 0.000 0.235 321 S C 1.655 176.188 174.600 -0.111 0.000 1.019 321 S CA 0.816 58.959 58.200 -0.095 0.000 0.982 321 S CB -0.266 62.888 63.200 -0.077 0.000 0.789 321 S HN 0.360 nan 8.310 nan 0.000 0.490 322 L N 1.239 122.405 121.223 -0.096 0.000 2.492 322 L HA 0.104 4.444 4.340 -0.001 0.000 0.223 322 L C 1.434 178.274 176.870 -0.049 0.000 1.132 322 L CA 0.491 55.278 54.840 -0.088 0.000 0.850 322 L CB -0.177 41.858 42.059 -0.040 0.000 0.966 322 L HN 0.261 nan 8.230 nan 0.000 0.454 323 N N -0.641 118.044 118.700 -0.024 0.000 2.299 323 N HA -0.010 4.730 4.740 -0.001 0.000 0.187 323 N C 0.171 175.687 175.510 0.009 0.000 1.099 323 N CA 0.093 53.131 53.050 -0.020 0.000 0.867 323 N CB 0.400 38.871 38.487 -0.028 0.000 0.974 323 N HN 0.072 nan 8.380 nan 0.000 0.477 324 F N 2.806 122.689 119.950 -0.112 0.000 2.600 324 F HA 0.141 4.668 4.527 -0.000 0.000 0.345 324 F C 0.279 176.010 175.800 -0.115 0.000 1.271 324 F CA -0.172 57.766 58.000 -0.103 0.000 1.138 324 F CB -0.096 38.846 39.000 -0.097 0.000 1.449 324 F HN -0.290 nan 8.300 nan 0.000 0.645 325 K N 6.297 126.468 120.400 -0.381 0.000 3.122 325 K HA 0.236 4.556 4.320 -0.001 0.000 0.193 325 K C -2.048 174.244 176.600 -0.514 0.000 1.141 325 K CA -1.380 54.687 56.287 -0.366 0.000 0.975 325 K CB 0.169 32.514 32.500 -0.259 0.000 1.173 325 K HN 0.394 nan 8.250 nan 0.000 0.546 326 P HA -0.000 nan 4.420 nan 0.000 0.274 326 P C -0.341 176.721 177.300 -0.398 0.000 1.264 326 P CA -0.063 62.724 63.100 -0.521 0.000 0.795 326 P CB 0.592 31.965 31.700 -0.545 0.000 1.064 327 Y N 0.000 120.213 120.300 -0.145 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.046 58.100 -0.090 0.000 1.940 327 Y CB 0.000 38.418 38.460 -0.069 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758