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 1mg3_1_A DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE AAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDCYHI FPTAPDTFFM HCRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.596 176.600 -0.006 0.000 1.382 5 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 5 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 6 A N 2.115 124.931 122.820 -0.008 0.000 2.347 6 A HA 0.429 4.736 4.320 -0.020 0.000 0.287 6 A C -0.342 177.231 177.584 -0.018 0.000 1.199 6 A CA -0.029 52.003 52.037 -0.009 0.000 0.851 6 A CB 0.186 19.182 19.000 -0.006 0.000 1.118 6 A HN 0.216 nan 8.150 nan 0.000 0.525 7 E N 1.801 121.991 120.200 -0.017 0.000 2.212 7 E HA 0.475 4.813 4.350 -0.020 0.000 0.268 7 E C -0.208 176.378 176.600 -0.024 0.000 0.902 7 E CA -0.863 55.523 56.400 -0.025 0.000 0.779 7 E CB 1.601 31.289 29.700 -0.021 0.000 1.172 7 E HN 0.676 nan 8.360 nan 0.000 0.409 8 T N -0.731 113.802 114.554 -0.036 0.000 2.899 8 T HA -0.031 4.306 4.350 -0.020 0.000 0.295 8 T C 1.110 175.795 174.700 -0.025 0.000 1.033 8 T CA -0.565 61.516 62.100 -0.033 0.000 1.084 8 T CB 1.543 70.376 68.868 -0.058 0.000 0.979 8 T HN 0.491 nan 8.240 nan 0.000 0.532 9 Q N 1.928 121.718 119.800 -0.017 0.000 2.133 9 Q HA -0.161 4.167 4.340 -0.020 0.000 0.208 9 Q C 2.311 178.299 176.000 -0.020 0.000 0.991 9 Q CA 2.649 58.443 55.803 -0.015 0.000 0.867 9 Q CB -1.175 27.556 28.738 -0.012 0.000 0.911 9 Q HN 0.949 nan 8.270 nan 0.000 0.417 10 A N 0.678 123.482 122.820 -0.025 0.000 1.865 10 A HA -0.281 4.027 4.320 -0.020 0.000 0.217 10 A C 2.017 179.584 177.584 -0.028 0.000 1.191 10 A CA 2.080 54.101 52.037 -0.027 0.000 0.623 10 A CB -0.987 17.994 19.000 -0.032 0.000 0.826 10 A HN 0.736 nan 8.150 nan 0.000 0.444 11 Q N -0.893 118.887 119.800 -0.033 0.000 2.364 11 Q HA -0.095 4.233 4.340 -0.020 0.000 0.207 11 Q C 1.688 177.674 176.000 -0.024 0.000 0.970 11 Q CA 1.442 57.227 55.803 -0.031 0.000 0.888 11 Q CB -0.236 28.479 28.738 -0.038 0.000 0.951 11 Q HN 0.796 nan 8.270 nan 0.000 0.469 12 E N 0.799 120.986 120.200 -0.021 0.000 2.076 12 E HA -0.098 4.240 4.350 -0.020 0.000 0.190 12 E C 1.452 178.043 176.600 -0.015 0.000 0.979 12 E CA 1.556 57.946 56.400 -0.016 0.000 0.807 12 E CB 0.226 29.918 29.700 -0.014 0.000 0.761 12 E HN 0.437 nan 8.360 nan 0.000 0.454 13 T N 1.094 115.639 114.554 -0.015 0.000 2.737 13 T HA -0.177 4.161 4.350 -0.020 0.000 0.265 13 T C 1.811 176.503 174.700 -0.014 0.000 1.038 13 T CA 1.345 63.436 62.100 -0.014 0.000 1.144 13 T CB -0.256 68.604 68.868 -0.014 0.000 0.866 13 T HN 0.233 nan 8.240 nan 0.000 0.434 14 Q N 0.527 120.317 119.800 -0.016 0.000 2.045 14 Q HA -0.111 4.217 4.340 -0.020 0.000 0.206 14 Q C 2.770 178.761 176.000 -0.015 0.000 0.991 14 Q CA 1.613 57.406 55.803 -0.016 0.000 0.851 14 Q CB -0.685 28.041 28.738 -0.020 0.000 0.911 14 Q HN 0.611 nan 8.270 nan 0.000 0.418 15 G N 0.701 109.492 108.800 -0.015 0.000 2.440 15 G HA2 -0.307 3.641 3.960 -0.020 0.000 0.218 15 G HA3 -0.307 3.641 3.960 -0.020 0.000 0.218 15 G C 1.266 176.159 174.900 -0.011 0.000 1.154 15 G CA 0.949 46.041 45.100 -0.013 0.000 0.767 15 G HN 0.305 nan 8.290 nan 0.000 0.552 16 Q N 0.153 119.946 119.800 -0.011 0.000 2.020 16 Q HA 0.052 4.380 4.340 -0.020 0.000 0.202 16 Q C 3.052 179.047 176.000 -0.009 0.000 0.982 16 Q CA 1.397 57.194 55.803 -0.009 0.000 0.838 16 Q CB -0.332 28.401 28.738 -0.009 0.000 0.899 16 Q HN 0.449 nan 8.270 nan 0.000 0.423 17 A N 1.041 123.856 122.820 -0.009 0.000 1.948 17 A HA -0.218 4.090 4.320 -0.020 0.000 0.220 17 A C 2.276 179.855 177.584 -0.008 0.000 1.177 17 A CA 1.805 53.837 52.037 -0.009 0.000 0.636 17 A CB -0.949 18.046 19.000 -0.010 0.000 0.815 17 A HN 0.428 nan 8.150 nan 0.000 0.449 18 A N -0.296 122.519 122.820 -0.009 0.000 1.902 18 A HA 0.174 4.482 4.320 -0.020 0.000 0.217 18 A C 2.512 180.091 177.584 -0.008 0.000 1.181 18 A CA 2.073 54.105 52.037 -0.009 0.000 0.623 18 A CB -0.997 17.997 19.000 -0.010 0.000 0.818 18 A HN 1.071 nan 8.150 nan 0.000 0.443 19 A N -0.406 122.409 122.820 -0.007 0.000 1.877 19 A HA -0.141 4.167 4.320 -0.020 0.000 0.216 19 A C 2.160 179.740 177.584 -0.006 0.000 1.186 19 A CA 2.027 54.061 52.037 -0.006 0.000 0.620 19 A CB -0.476 18.520 19.000 -0.006 0.000 0.822 19 A HN 0.426 nan 8.150 nan 0.000 0.443 20 R N -0.054 120.442 120.500 -0.006 0.000 2.115 20 R HA -0.184 4.144 4.340 -0.020 0.000 0.239 20 R C 2.332 178.629 176.300 -0.005 0.000 1.133 20 R CA 2.192 58.289 56.100 -0.005 0.000 0.935 20 R CB -0.933 29.363 30.300 -0.006 0.000 0.853 20 R HN 0.482 nan 8.270 nan 0.000 0.433 21 A N -0.227 122.590 122.820 -0.005 0.000 1.858 21 A HA -0.100 4.207 4.320 -0.020 0.000 0.216 21 A C 2.345 179.926 177.584 -0.005 0.000 1.190 21 A CA 2.046 54.080 52.037 -0.005 0.000 0.617 21 A CB -1.184 17.812 19.000 -0.006 0.000 0.827 21 A HN 0.484 nan 8.150 nan 0.000 0.443 22 A N -0.364 122.453 122.820 -0.005 0.000 1.978 22 A HA 0.144 4.452 4.320 -0.020 0.000 0.220 22 A C 2.451 180.033 177.584 -0.004 0.000 1.170 22 A CA 2.155 54.189 52.037 -0.005 0.000 0.636 22 A CB -0.888 18.109 19.000 -0.005 0.000 0.810 22 A HN 1.028 nan 8.150 nan 0.000 0.448 23 A N -0.181 122.636 122.820 -0.004 0.000 1.854 23 A HA 0.235 4.543 4.320 -0.020 0.000 0.214 23 A C 2.517 180.099 177.584 -0.003 0.000 1.192 23 A CA 1.899 53.934 52.037 -0.004 0.000 0.611 23 A CB -1.074 17.924 19.000 -0.004 0.000 0.832 23 A HN 1.050 nan 8.150 nan 0.000 0.442 24 A N -0.116 122.701 122.820 -0.003 0.000 1.972 24 A HA -0.150 4.157 4.320 -0.020 0.000 0.219 24 A C 1.730 179.312 177.584 -0.003 0.000 1.169 24 A CA 1.912 53.947 52.037 -0.003 0.000 0.635 24 A CB -0.568 18.430 19.000 -0.003 0.000 0.810 24 A HN 0.457 nan 8.150 nan 0.000 0.446 25 D N -0.123 120.275 120.400 -0.003 0.000 2.084 25 D HA -0.138 4.489 4.640 -0.020 0.000 0.194 25 D C 1.946 178.245 176.300 -0.003 0.000 0.990 25 D CA 0.901 54.899 54.000 -0.003 0.000 0.826 25 D CB -0.438 40.360 40.800 -0.003 0.000 0.971 25 D HN 0.360 nan 8.370 nan 0.000 0.453 26 L N 0.704 121.926 121.223 -0.003 0.000 1.970 26 L HA -0.241 4.086 4.340 -0.020 0.000 0.212 26 L C 2.211 179.080 176.870 -0.002 0.000 1.071 26 L CA 1.891 56.730 54.840 -0.003 0.000 0.751 26 L CB -0.489 41.569 42.059 -0.003 0.000 0.889 26 L HN 0.003 nan 8.230 nan 0.000 0.432 27 A N -0.458 122.361 122.820 -0.002 0.000 1.978 27 A HA -0.164 4.144 4.320 -0.020 0.000 0.220 27 A C 2.184 179.766 177.584 -0.002 0.000 1.170 27 A CA 1.691 53.727 52.037 -0.002 0.000 0.636 27 A CB -0.692 18.306 19.000 -0.002 0.000 0.810 27 A HN 0.606 nan 8.150 nan 0.000 0.448 28 A N -1.898 120.921 122.820 -0.002 0.000 2.238 28 A HA 0.419 4.727 4.320 -0.020 0.000 0.208 28 A C 1.670 179.253 177.584 -0.002 0.000 1.177 28 A CA 1.138 53.174 52.037 -0.002 0.000 0.804 28 A CB -0.857 18.142 19.000 -0.002 0.000 0.823 28 A HN 1.925 nan 8.150 nan 0.000 0.482 29 G N -0.822 107.977 108.800 -0.002 0.000 2.142 29 G HA2 -0.214 3.734 3.960 -0.020 0.000 0.225 29 G HA3 -0.214 3.734 3.960 -0.020 0.000 0.225 29 G C -0.146 174.753 174.900 -0.002 0.000 1.015 29 G CA 0.167 45.266 45.100 -0.002 0.000 0.716 29 G HN 0.612 nan 8.290 nan 0.000 0.508 30 Q N 0.183 119.982 119.800 -0.002 0.000 2.235 30 Q HA 0.494 4.822 4.340 -0.020 0.000 0.250 30 Q C -0.712 175.286 176.000 -0.002 0.000 0.909 30 Q CA -0.633 55.169 55.803 -0.002 0.000 0.910 30 Q CB 1.140 29.877 28.738 -0.002 0.000 1.223 30 Q HN 0.298 nan 8.270 nan 0.000 0.432 31 D N 1.336 121.735 120.400 -0.002 0.000 2.181 31 D HA 0.214 4.841 4.640 -0.020 0.000 0.248 31 D C -0.914 175.385 176.300 -0.002 0.000 1.020 31 D CA -0.419 53.579 54.000 -0.002 0.000 0.891 31 D CB 1.153 41.952 40.800 -0.002 0.000 1.187 31 D HN 0.267 nan 8.370 nan 0.000 0.443 32 D N 1.099 121.497 120.400 -0.002 0.000 2.308 32 D HA 0.183 4.810 4.640 -0.020 0.000 0.251 32 D C -0.093 176.206 176.300 -0.002 0.000 1.127 32 D CA 0.227 54.226 54.000 -0.003 0.000 0.876 32 D CB 0.840 41.639 40.800 -0.003 0.000 1.176 32 D HN 0.256 nan 8.370 nan 0.000 0.446 33 E N 2.219 122.418 120.200 -0.002 0.000 3.117 33 E HA 0.233 4.571 4.350 -0.020 0.000 0.262 33 E C -2.257 174.341 176.600 -0.002 0.000 1.202 33 E CA -1.454 54.945 56.400 -0.002 0.000 0.853 33 E CB 1.076 30.775 29.700 -0.002 0.000 1.426 33 E HN 0.167 nan 8.360 nan 0.000 0.387 34 P HA -0.099 nan 4.420 nan 0.000 0.263 34 P C -0.398 176.900 177.300 -0.003 0.000 1.168 34 P CA 0.610 63.708 63.100 -0.003 0.000 0.759 34 P CB 0.498 32.196 31.700 -0.003 0.000 0.782 35 R N 1.253 121.751 120.500 -0.003 0.000 2.795 35 R HA 0.627 4.955 4.340 -0.020 0.000 0.268 35 R C -1.144 175.154 176.300 -0.003 0.000 1.041 35 R CA -1.090 55.008 56.100 -0.003 0.000 0.927 35 R CB 0.949 31.248 30.300 -0.002 0.000 1.235 35 R HN 0.181 nan 8.270 nan 0.000 0.463 36 I N 2.138 122.707 120.570 -0.002 0.000 2.312 36 I HA 0.162 4.320 4.170 -0.020 0.000 0.291 36 I C -0.235 175.881 176.117 -0.003 0.000 1.031 36 I CA -0.976 60.322 61.300 -0.003 0.000 1.293 36 I CB 1.136 39.136 38.000 -0.000 0.000 1.403 36 I HN 0.309 nan 8.210 nan 0.000 0.484 37 L N 6.972 128.192 121.223 -0.006 0.000 2.464 37 L HA 0.241 4.569 4.340 -0.020 0.000 0.264 37 L C 0.472 177.339 176.870 -0.005 0.000 1.199 37 L CA 0.310 55.146 54.840 -0.007 0.000 0.818 37 L CB 0.152 42.205 42.059 -0.011 0.000 1.102 37 L HN 0.534 nan 8.230 nan 0.000 0.473 38 E N 0.431 120.629 120.200 -0.003 0.000 2.202 38 E HA 0.609 4.946 4.350 -0.020 0.000 0.272 38 E C -0.866 175.730 176.600 -0.007 0.000 0.951 38 E CA -0.969 55.431 56.400 0.000 0.000 0.813 38 E CB 1.778 31.482 29.700 0.006 0.000 1.151 38 E HN 0.691 nan 8.360 nan 0.000 0.398 39 A N 3.593 126.408 122.820 -0.009 0.000 2.322 39 A HA 0.402 4.710 4.320 -0.020 0.000 0.269 39 A C -2.145 175.431 177.584 -0.013 0.000 1.094 39 A CA -1.214 50.810 52.037 -0.021 0.000 0.807 39 A CB -0.092 18.889 19.000 -0.032 0.000 1.047 39 A HN 0.361 nan 8.150 nan 0.000 0.487 40 P HA 0.264 nan 4.420 nan 0.000 0.271 40 P C -0.029 177.268 177.300 -0.006 0.000 1.216 40 P CA 0.164 63.256 63.100 -0.013 0.000 0.776 40 P CB 0.602 32.291 31.700 -0.019 0.000 0.881 41 A N 5.969 128.792 122.820 0.005 0.000 2.603 41 A HA 0.129 4.436 4.320 -0.020 0.000 0.235 41 A C -1.528 176.065 177.584 0.016 0.000 1.035 41 A CA -0.620 51.427 52.037 0.016 0.000 0.755 41 A CB -1.525 17.486 19.000 0.019 0.000 0.954 41 A HN 0.468 nan 8.150 nan 0.000 0.511 42 P HA 0.183 nan 4.420 nan 0.000 0.265 42 P C -0.882 176.439 177.300 0.035 0.000 1.187 42 P CA 0.293 63.416 63.100 0.039 0.000 0.766 42 P CB 0.639 32.380 31.700 0.068 0.000 0.820 43 D N 0.244 120.666 120.400 0.036 0.000 2.643 43 D HA 0.314 4.941 4.640 -0.020 0.000 0.283 43 D C 0.823 177.155 176.300 0.053 0.000 1.242 43 D CA -0.746 53.277 54.000 0.037 0.000 0.863 43 D CB 0.463 41.279 40.800 0.026 0.000 1.382 43 D HN 0.191 nan 8.370 nan 0.000 0.444 44 A N 0.307 123.160 122.820 0.055 0.000 1.903 44 A HA -0.241 4.067 4.320 -0.020 0.000 0.219 44 A C 1.780 179.426 177.584 0.104 0.000 1.191 44 A CA 1.469 53.550 52.037 0.074 0.000 0.638 44 A CB -0.619 18.419 19.000 0.063 0.000 0.823 44 A HN 0.460 nan 8.150 nan 0.000 0.451 45 R N -0.402 120.152 120.500 0.090 0.000 2.323 45 R HA 0.036 4.364 4.340 -0.020 0.000 0.198 45 R C 0.780 177.144 176.300 0.107 0.000 0.988 45 R CA 0.220 56.398 56.100 0.129 0.000 1.041 45 R CB -0.860 29.491 30.300 0.085 0.000 0.926 45 R HN 0.602 nan 8.270 nan 0.000 0.476 46 R N 0.877 121.407 120.500 0.050 0.000 2.347 46 R HA 0.186 4.514 4.340 -0.020 0.000 0.304 46 R C -0.791 175.459 176.300 -0.083 0.000 1.072 46 R CA 0.016 56.086 56.100 -0.051 0.000 0.980 46 R CB 0.790 31.061 30.300 -0.049 0.000 0.986 46 R HN -0.135 nan 8.270 nan 0.000 0.448 47 V N 6.099 125.856 119.914 -0.263 0.000 2.735 47 V HA 0.484 4.592 4.120 -0.020 0.000 0.310 47 V C -1.658 174.234 176.094 -0.336 0.000 1.061 47 V CA -0.712 61.382 62.300 -0.344 0.000 0.913 47 V CB 1.698 33.000 31.823 -0.869 0.000 1.005 47 V HN 0.764 nan 8.190 nan 0.000 0.428 48 Y N 4.268 124.448 120.300 -0.200 0.000 2.328 48 Y HA 0.649 5.186 4.550 -0.021 0.000 0.336 48 Y C 0.009 175.852 175.900 -0.096 0.000 0.960 48 Y CA -0.867 57.162 58.100 -0.118 0.000 1.134 48 Y CB 2.062 40.467 38.460 -0.092 0.000 1.166 48 Y HN 0.357 nan 8.280 nan 0.000 0.464 49 V N 4.215 124.182 119.914 0.088 0.000 2.357 49 V HA 0.351 4.458 4.120 -0.020 0.000 0.284 49 V C -0.736 175.452 176.094 0.156 0.000 1.018 49 V CA -1.039 61.300 62.300 0.065 0.000 0.841 49 V CB 1.063 32.863 31.823 -0.038 0.000 0.991 49 V HN 0.708 nan 8.190 nan 0.000 0.437 50 N N 2.828 121.594 118.700 0.109 0.000 2.438 50 N HA 0.424 5.152 4.740 -0.020 0.000 0.282 50 N C -0.823 174.730 175.510 0.073 0.000 1.037 50 N CA -0.502 52.612 53.050 0.106 0.000 0.942 50 N CB 1.388 39.918 38.487 0.072 0.000 1.136 50 N HN 0.698 nan 8.380 nan 0.000 0.481 51 D N 2.125 122.581 120.400 0.093 0.000 2.460 51 D HA 0.348 4.976 4.640 -0.020 0.000 0.232 51 D C -2.076 174.216 176.300 -0.012 0.000 1.079 51 D CA -2.256 51.760 54.000 0.026 0.000 0.864 51 D CB 1.338 42.200 40.800 0.104 0.000 1.048 51 D HN 0.247 nan 8.370 nan 0.000 0.523 52 P HA 0.061 nan 4.420 nan 0.000 0.230 52 P C 0.065 177.327 177.300 -0.063 0.000 1.158 52 P CA 0.706 63.755 63.100 -0.085 0.000 0.769 52 P CB 0.079 31.691 31.700 -0.147 0.000 0.807 53 A N -0.182 122.578 122.820 -0.100 0.000 2.687 53 A HA -0.248 4.060 4.320 -0.020 0.000 0.299 53 A C 0.141 177.721 177.584 -0.007 0.000 1.497 53 A CA 0.823 52.846 52.037 -0.024 0.000 0.751 53 A CB -2.820 16.286 19.000 0.177 0.000 1.048 53 A HN 0.484 nan 8.150 nan 0.000 0.464 54 H N -2.798 116.266 119.070 -0.010 0.000 2.604 54 H HA -0.131 4.413 4.556 -0.021 0.000 0.321 54 H C 1.262 176.597 175.328 0.011 0.000 1.132 54 H CA 1.809 57.837 56.048 -0.033 0.000 1.129 54 H CB -2.036 27.709 29.762 -0.029 0.000 1.526 54 H HN 2.365 nan 8.280 nan 0.000 0.415 55 A N -2.240 120.636 122.820 0.093 0.000 2.869 55 A HA -0.060 4.248 4.320 -0.020 0.000 0.280 55 A C 1.207 178.993 177.584 0.335 0.000 1.458 55 A CA 1.303 53.453 52.037 0.188 0.000 0.776 55 A CB -1.637 17.478 19.000 0.191 0.000 1.028 55 A HN 1.620 nan 8.150 nan 0.000 0.547 56 A N -0.847 122.113 122.820 0.233 0.000 2.296 56 A HA 0.795 5.103 4.320 -0.020 0.000 0.264 56 A C 1.650 179.389 177.584 0.258 0.000 1.097 56 A CA 0.602 52.749 52.037 0.183 0.000 0.811 56 A CB 0.023 19.099 19.000 0.126 0.000 1.072 56 A HN 1.981 nan 8.150 nan 0.000 0.495 57 A N -0.185 122.700 122.820 0.108 0.000 1.969 57 A HA 0.300 4.608 4.320 -0.020 0.000 0.218 57 A C 0.993 178.692 177.584 0.192 0.000 1.169 57 A CA 1.757 53.852 52.037 0.096 0.000 0.635 57 A CB -0.932 18.064 19.000 -0.006 0.000 0.810 57 A HN 1.931 nan 8.150 nan 0.000 0.445 58 V N -2.386 117.620 119.914 0.152 0.000 2.680 58 V HA 0.777 4.884 4.120 -0.020 0.000 0.309 58 V C -0.502 175.669 176.094 0.128 0.000 1.052 58 V CA -0.032 62.349 62.300 0.135 0.000 0.908 58 V CB 1.333 33.217 31.823 0.102 0.000 1.001 58 V HN 0.435 nan 8.190 nan 0.000 0.431 59 T N 1.981 116.595 114.554 0.099 0.000 2.907 59 T HA 0.782 5.119 4.350 -0.020 0.000 0.290 59 T C -0.799 173.915 174.700 0.023 0.000 1.066 59 T CA -0.831 61.311 62.100 0.070 0.000 1.012 59 T CB 2.141 71.040 68.868 0.051 0.000 1.184 59 T HN 0.866 nan 8.240 nan 0.000 0.522 60 Q N 0.163 119.956 119.800 -0.012 0.000 2.359 60 Q HA 0.461 4.788 4.340 -0.020 0.000 0.274 60 Q C -1.409 174.499 176.000 -0.152 0.000 1.074 60 Q CA -0.769 54.944 55.803 -0.150 0.000 0.810 60 Q CB 3.087 31.648 28.738 -0.296 0.000 1.342 60 Q HN 0.715 nan 8.270 nan 0.000 0.427 61 Q N 2.378 122.028 119.800 -0.250 0.000 2.331 61 Q HA 0.438 4.766 4.340 -0.020 0.000 0.267 61 Q C -1.583 174.241 176.000 -0.293 0.000 1.006 61 Q CA -0.548 55.182 55.803 -0.121 0.000 0.818 61 Q CB 0.916 29.619 28.738 -0.059 0.000 1.276 61 Q HN 0.493 nan 8.270 nan 0.000 0.450 62 F N 2.737 122.636 119.950 -0.085 0.000 2.405 62 F HA 0.327 4.842 4.527 -0.018 0.000 0.355 62 F C -0.084 175.608 175.800 -0.181 0.000 1.121 62 F CA -0.735 57.190 58.000 -0.126 0.000 1.112 62 F CB 1.435 40.356 39.000 -0.133 0.000 1.126 62 F HN 0.203 nan 8.300 nan 0.000 0.481 63 V N 5.804 125.648 119.914 -0.117 0.000 2.364 63 V HA 0.366 4.474 4.120 -0.020 0.000 0.272 63 V C 0.218 176.157 176.094 -0.257 0.000 1.036 63 V CA -0.476 61.621 62.300 -0.338 0.000 0.880 63 V CB 0.599 32.207 31.823 -0.358 0.000 0.991 63 V HN 0.557 nan 8.190 nan 0.000 0.460 64 I N 3.449 123.832 120.570 -0.312 0.000 2.646 64 I HA 0.413 4.571 4.170 -0.020 0.000 0.299 64 I C -0.553 175.444 176.117 -0.200 0.000 1.036 64 I CA -0.670 60.504 61.300 -0.209 0.000 1.074 64 I CB 2.352 40.245 38.000 -0.179 0.000 1.258 64 I HN 0.488 nan 8.210 nan 0.000 0.430 65 D N 4.050 124.378 120.400 -0.120 0.000 2.456 65 D HA 0.200 4.828 4.640 -0.020 0.000 0.219 65 D C 1.119 177.404 176.300 -0.025 0.000 1.126 65 D CA -0.367 53.591 54.000 -0.070 0.000 0.890 65 D CB 1.480 42.250 40.800 -0.051 0.000 1.025 65 D HN 0.700 nan 8.370 nan 0.000 0.511 66 G N 3.383 112.196 108.800 0.022 0.000 2.462 66 G HA2 -0.313 3.635 3.960 -0.020 0.000 0.220 66 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.220 66 G C 1.276 176.236 174.900 0.102 0.000 1.121 66 G CA 0.762 45.948 45.100 0.145 0.000 0.758 66 G HN 0.515 nan 8.290 nan 0.000 0.559 67 E N 1.081 121.316 120.200 0.058 0.000 2.051 67 E HA 0.043 4.381 4.350 -0.020 0.000 0.192 67 E C 2.504 179.111 176.600 0.012 0.000 0.991 67 E CA 1.577 57.994 56.400 0.029 0.000 0.799 67 E CB -0.495 29.216 29.700 0.018 0.000 0.748 67 E HN 0.283 nan 8.360 nan 0.000 0.449 68 A N -0.764 122.058 122.820 0.002 0.000 2.195 68 A HA 0.399 4.707 4.320 -0.020 0.000 0.210 68 A C 1.541 179.116 177.584 -0.015 0.000 1.165 68 A CA 0.691 52.722 52.037 -0.009 0.000 0.806 68 A CB -0.453 18.538 19.000 -0.015 0.000 0.847 68 A HN 0.480 nan 8.150 nan 0.000 0.482 69 G N -0.199 108.594 108.800 -0.011 0.000 2.314 69 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.292 69 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.292 69 G C 0.055 174.928 174.900 -0.045 0.000 1.059 69 G CA 0.652 45.736 45.100 -0.026 0.000 0.982 69 G HN 0.823 nan 8.290 nan 0.000 0.505 70 R N -0.678 119.794 120.500 -0.046 0.000 2.750 70 R HA 0.600 4.928 4.340 -0.020 0.000 0.281 70 R C -0.295 175.971 176.300 -0.056 0.000 0.972 70 R CA -0.854 55.218 56.100 -0.048 0.000 0.912 70 R CB 1.744 32.021 30.300 -0.038 0.000 1.187 70 R HN 0.104 nan 8.270 nan 0.000 0.464 71 V N 6.616 126.504 119.914 -0.043 0.000 2.389 71 V HA 0.115 4.223 4.120 -0.020 0.000 0.264 71 V C 1.300 177.367 176.094 -0.046 0.000 1.049 71 V CA -0.050 62.231 62.300 -0.031 0.000 0.932 71 V CB 0.913 32.752 31.823 0.025 0.000 1.011 71 V HN 0.734 nan 8.190 nan 0.000 0.475 72 I N 2.139 122.665 120.570 -0.075 0.000 3.883 72 I HA 0.671 4.828 4.170 -0.020 0.000 0.326 72 I C 0.723 176.790 176.117 -0.084 0.000 1.283 72 I CA 0.304 61.558 61.300 -0.077 0.000 1.161 72 I CB 0.189 38.135 38.000 -0.090 0.000 1.012 72 I HN 0.634 nan 8.210 nan 0.000 0.421 73 G N 0.914 109.657 108.800 -0.096 0.000 2.313 73 G HA2 0.494 4.442 3.960 -0.020 0.000 0.296 73 G HA3 0.494 4.442 3.960 -0.020 0.000 0.296 73 G C -1.580 173.225 174.900 -0.159 0.000 1.356 73 G CA -0.830 44.202 45.100 -0.114 0.000 0.833 73 G HN 0.074 nan 8.290 nan 0.000 0.552 74 M N -0.406 119.075 119.600 -0.199 0.000 2.622 74 M HA 0.642 5.110 4.480 -0.020 0.000 0.276 74 M C -1.373 174.756 176.300 -0.283 0.000 1.265 74 M CA -0.653 54.465 55.300 -0.304 0.000 0.850 74 M CB 3.048 35.412 32.600 -0.394 0.000 1.720 74 M HN 0.405 nan 8.290 nan 0.000 0.465 75 I N 0.923 121.296 120.570 -0.327 0.000 2.571 75 I HA 0.277 4.435 4.170 -0.020 0.000 0.289 75 I C -1.275 174.708 176.117 -0.223 0.000 1.115 75 I CA -0.788 60.304 61.300 -0.346 0.000 1.045 75 I CB 2.225 39.869 38.000 -0.593 0.000 1.238 75 I HN 0.547 nan 8.210 nan 0.000 0.424 76 D N 4.071 124.405 120.400 -0.110 0.000 2.313 76 D HA 0.574 5.202 4.640 -0.020 0.000 0.247 76 D C 0.145 176.531 176.300 0.143 0.000 1.094 76 D CA 0.298 54.296 54.000 -0.004 0.000 0.925 76 D CB 2.063 42.878 40.800 0.025 0.000 1.188 76 D HN 0.733 nan 8.370 nan 0.000 0.430 77 G N -1.062 107.814 108.800 0.127 0.000 2.695 77 G HA2 0.587 4.535 3.960 -0.020 0.000 0.290 77 G HA3 0.587 4.535 3.960 -0.020 0.000 0.290 77 G C -0.125 174.837 174.900 0.102 0.000 1.410 77 G CA -0.529 44.659 45.100 0.148 0.000 0.844 77 G HN 0.456 nan 8.290 nan 0.000 0.478 78 G N -0.946 107.887 108.800 0.056 0.000 2.714 78 G HA2 0.454 4.402 3.960 -0.020 0.000 0.197 78 G HA3 0.454 4.402 3.960 -0.020 0.000 0.197 78 G C -0.677 174.320 174.900 0.162 0.000 1.449 78 G CA -0.705 44.468 45.100 0.122 0.000 1.065 78 G HN 0.509 nan 8.290 nan 0.000 0.575 79 F N 0.534 120.504 119.950 0.033 0.000 2.543 79 F HA 0.298 4.813 4.527 -0.020 0.000 0.375 79 F C 0.637 176.421 175.800 -0.026 0.000 1.075 79 F CA -1.382 56.651 58.000 0.056 0.000 1.225 79 F CB 0.173 39.296 39.000 0.204 0.000 1.099 79 F HN 0.095 nan 8.300 nan 0.000 0.561 80 L N 6.368 127.363 121.223 -0.379 0.000 4.060 80 L HA -0.218 4.110 4.340 -0.020 0.000 0.467 80 L C -1.981 174.709 176.870 -0.300 0.000 1.157 80 L CA 0.062 54.636 54.840 -0.442 0.000 0.719 80 L CB -2.322 39.274 42.059 -0.770 0.000 1.606 80 L HN 0.446 nan 8.230 nan 0.000 0.822 81 P HA 0.060 nan 4.420 nan 0.000 0.272 81 P C -0.137 177.068 177.300 -0.158 0.000 1.230 81 P CA -0.203 62.754 63.100 -0.238 0.000 0.788 81 P CB 0.763 32.276 31.700 -0.311 0.000 0.949 82 N N 2.018 120.632 118.700 -0.142 0.000 2.444 82 N HA 0.314 5.042 4.740 -0.020 0.000 0.262 82 N C -2.399 173.108 175.510 -0.005 0.000 0.974 82 N CA -1.307 51.700 53.050 -0.070 0.000 0.933 82 N CB 1.743 40.194 38.487 -0.060 0.000 1.137 82 N HN 0.350 nan 8.380 nan 0.000 0.498 83 P HA 0.256 nan 4.420 nan 0.000 0.298 83 P C -0.588 176.664 177.300 -0.080 0.000 1.314 83 P CA -0.474 62.632 63.100 0.010 0.000 0.854 83 P CB 1.716 33.412 31.700 -0.007 0.000 1.019 84 V N 0.952 120.828 119.914 -0.063 0.000 3.074 84 V HA 0.781 4.889 4.120 -0.020 0.000 0.314 84 V C -0.716 175.258 176.094 -0.201 0.000 1.117 84 V CA -1.107 61.120 62.300 -0.121 0.000 1.014 84 V CB 2.231 34.043 31.823 -0.019 0.000 1.057 84 V HN 0.261 nan 8.190 nan 0.000 0.438 85 V N 1.588 121.345 119.914 -0.261 0.000 2.577 85 V HA 0.698 4.806 4.120 -0.020 0.000 0.294 85 V C 0.522 176.399 176.094 -0.363 0.000 1.052 85 V CA -0.173 61.899 62.300 -0.379 0.000 0.891 85 V CB 1.265 32.800 31.823 -0.481 0.000 1.017 85 V HN 1.485 nan 8.190 nan 0.000 0.436 86 A N 2.803 125.253 122.820 -0.618 0.000 2.566 86 A HA 0.103 4.411 4.320 -0.020 0.000 0.245 86 A C 1.262 178.681 177.584 -0.275 0.000 1.056 86 A CA 0.301 51.992 52.037 -0.577 0.000 0.757 86 A CB -0.040 18.319 19.000 -1.067 0.000 0.979 86 A HN 0.882 nan 8.150 nan 0.000 0.508 87 D N 1.752 122.070 120.400 -0.137 0.000 2.149 87 D HA -0.177 4.451 4.640 -0.020 0.000 0.198 87 D C 1.071 177.342 176.300 -0.048 0.000 0.990 87 D CA 1.938 55.900 54.000 -0.064 0.000 0.839 87 D CB -0.056 40.733 40.800 -0.017 0.000 0.948 87 D HN 0.856 nan 8.370 nan 0.000 0.460 88 D N -0.628 119.742 120.400 -0.050 0.000 2.363 88 D HA 0.034 4.662 4.640 -0.020 0.000 0.226 88 D C 1.495 177.785 176.300 -0.016 0.000 1.020 88 D CA 0.866 54.856 54.000 -0.016 0.000 0.892 88 D CB -0.472 40.333 40.800 0.008 0.000 0.900 88 D HN 0.212 nan 8.370 nan 0.000 0.531 89 G N 0.301 109.069 108.800 -0.053 0.000 2.155 89 G HA2 -0.389 3.559 3.960 -0.020 0.000 0.257 89 G HA3 -0.389 3.559 3.960 -0.020 0.000 0.257 89 G C 1.191 176.091 174.900 0.001 0.000 0.983 89 G CA 1.083 46.170 45.100 -0.022 0.000 0.676 89 G HN 0.694 nan 8.290 nan 0.000 0.528 90 S N -0.758 114.939 115.700 -0.006 0.000 2.423 90 S HA 0.438 4.895 4.470 -0.020 0.000 0.231 90 S C 0.727 175.465 174.600 0.230 0.000 1.014 90 S CA 1.393 59.662 58.200 0.114 0.000 0.965 90 S CB -0.256 63.057 63.200 0.189 0.000 0.785 90 S HN 1.981 nan 8.310 nan 0.000 0.495 91 F N -0.338 119.644 119.950 0.054 0.000 2.807 91 F HA 0.731 5.246 4.527 -0.020 0.000 0.316 91 F C -1.605 174.226 175.800 0.051 0.000 1.162 91 F CA -1.989 56.049 58.000 0.064 0.000 0.910 91 F CB 0.922 39.954 39.000 0.053 0.000 1.314 91 F HN 0.132 nan 8.300 nan 0.000 0.454 92 I N 0.131 120.893 120.570 0.321 0.000 2.865 92 I HA 1.041 5.199 4.170 -0.020 0.000 0.302 92 I C -1.067 175.322 176.117 0.454 0.000 1.140 92 I CA -1.085 60.309 61.300 0.158 0.000 1.021 92 I CB 1.775 39.777 38.000 0.004 0.000 1.233 92 I HN 1.239 nan 8.210 nan 0.000 0.427 93 A N 3.065 126.078 122.820 0.321 0.000 2.581 93 A HA 0.902 5.210 4.320 -0.020 0.000 0.290 93 A C -1.490 176.261 177.584 0.279 0.000 1.119 93 A CA -0.485 51.766 52.037 0.355 0.000 0.670 93 A CB 1.678 20.867 19.000 0.315 0.000 1.280 93 A HN 1.179 nan 8.150 nan 0.000 0.425 94 H N -1.928 117.268 119.070 0.210 0.000 3.014 94 H HA 0.773 5.317 4.556 -0.021 0.000 0.337 94 H C -0.765 174.538 175.328 -0.042 0.000 1.320 94 H CA -0.703 55.389 56.048 0.073 0.000 1.128 94 H CB 1.660 31.463 29.762 0.069 0.000 1.862 94 H HN 1.213 nan 8.280 nan 0.000 0.536 95 A N 2.027 124.799 122.820 -0.080 0.000 2.258 95 A HA 0.527 4.835 4.320 -0.020 0.000 0.316 95 A C -0.296 176.967 177.584 -0.535 0.000 1.279 95 A CA -0.267 51.586 52.037 -0.307 0.000 0.876 95 A CB 1.216 20.071 19.000 -0.242 0.000 1.170 95 A HN 0.629 nan 8.150 nan 0.000 0.520 96 S N 0.898 116.074 115.700 -0.873 0.000 2.759 96 S HA 0.908 5.366 4.470 -0.020 0.000 0.310 96 S C -0.307 173.844 174.600 -0.749 0.000 1.123 96 S CA -0.288 57.374 58.200 -0.896 0.000 0.959 96 S CB 1.621 64.160 63.200 -1.102 0.000 1.172 96 S HN 0.797 nan 8.310 nan 0.000 0.539 97 T N 1.021 115.361 114.554 -0.357 0.000 3.041 97 T HA 0.624 4.962 4.350 -0.020 0.000 0.321 97 T C -1.338 173.334 174.700 -0.047 0.000 1.184 97 T CA -0.563 61.436 62.100 -0.169 0.000 1.050 97 T CB 1.308 70.125 68.868 -0.086 0.000 1.159 97 T HN 0.958 nan 8.240 nan 0.000 0.469 98 V N -0.180 119.609 119.914 -0.208 0.000 3.147 98 V HA 0.892 4.999 4.120 -0.020 0.000 0.306 98 V C -1.754 173.988 176.094 -0.587 0.000 1.209 98 V CA -1.306 60.873 62.300 -0.202 0.000 1.023 98 V CB 1.794 33.632 31.823 0.024 0.000 1.059 98 V HN 0.780 nan 8.190 nan 0.000 0.435 99 F N 0.836 120.794 119.950 0.013 0.000 2.532 99 F HA 0.607 5.119 4.527 -0.025 0.000 0.321 99 F C 1.643 177.432 175.800 -0.019 0.000 1.089 99 F CA -0.128 57.864 58.000 -0.013 0.000 0.926 99 F CB 2.491 41.463 39.000 -0.047 0.000 1.168 99 F HN 0.721 nan 8.300 nan 0.000 0.459 100 S N 0.888 116.666 115.700 0.130 0.000 2.440 100 S HA -0.071 4.386 4.470 -0.020 0.000 0.238 100 S C 0.869 175.506 174.600 0.062 0.000 1.010 100 S CA 0.967 59.205 58.200 0.064 0.000 0.972 100 S CB -0.180 63.044 63.200 0.040 0.000 0.774 100 S HN 0.542 nan 8.310 nan 0.000 0.501 101 R N 0.532 121.081 120.500 0.082 0.000 2.629 101 R HA 0.474 4.802 4.340 -0.020 0.000 0.277 101 R C -0.202 176.112 176.300 0.024 0.000 1.637 101 R CA -0.175 55.948 56.100 0.038 0.000 1.663 101 R CB -0.376 29.933 30.300 0.014 0.000 1.228 101 R HN 0.307 nan 8.270 nan 0.000 0.632 102 I N 0.319 120.917 120.570 0.046 0.000 4.897 102 I HA -0.486 3.671 4.170 -0.020 0.000 0.038 102 I C 1.305 177.414 176.117 -0.013 0.000 0.635 102 I CA 2.543 63.857 61.300 0.022 0.000 0.266 102 I CB -1.309 36.677 38.000 -0.024 0.000 0.351 102 I HN 0.459 nan 8.210 nan 0.000 0.150 103 A N 1.263 123.981 122.820 -0.171 0.000 2.348 103 A HA 0.507 4.815 4.320 -0.020 0.000 0.224 103 A C 0.897 178.127 177.584 -0.590 0.000 1.227 103 A CA 0.757 52.517 52.037 -0.461 0.000 0.885 103 A CB -0.096 18.667 19.000 -0.395 0.000 0.933 103 A HN 0.520 nan 8.150 nan 0.000 0.506 104 R N -1.586 118.743 120.500 -0.284 0.000 2.888 104 R HA 0.590 4.918 4.340 -0.020 0.000 0.264 104 R C 0.245 176.546 176.300 0.002 0.000 1.045 104 R CA 0.294 56.281 56.100 -0.188 0.000 0.962 104 R CB 1.247 31.473 30.300 -0.123 0.000 1.210 104 R HN 0.928 nan 8.270 nan 0.000 0.479 105 G N 1.213 110.038 108.800 0.042 0.000 2.526 105 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.250 105 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.250 105 G C -1.119 173.883 174.900 0.170 0.000 1.289 105 G CA -0.275 44.881 45.100 0.094 0.000 0.947 105 G HN 0.755 nan 8.290 nan 0.000 0.517 106 E N 0.183 120.449 120.200 0.111 0.000 2.465 106 E HA 0.229 4.567 4.350 -0.020 0.000 0.260 106 E C 0.891 177.537 176.600 0.077 0.000 0.980 106 E CA -0.104 56.345 56.400 0.081 0.000 0.927 106 E CB 0.349 30.066 29.700 0.028 0.000 0.934 106 E HN 0.529 nan 8.360 nan 0.000 0.459 107 R N 2.670 123.192 120.500 0.037 0.000 2.457 107 R HA 0.295 4.623 4.340 -0.020 0.000 0.284 107 R C -1.114 175.064 176.300 -0.205 0.000 1.024 107 R CA -0.131 55.845 56.100 -0.207 0.000 1.025 107 R CB 1.311 31.560 30.300 -0.085 0.000 1.063 107 R HN 0.478 nan 8.270 nan 0.000 0.493 108 T N 2.985 117.362 114.554 -0.296 0.000 3.170 108 T HA 0.184 4.522 4.350 -0.020 0.000 0.315 108 T C -1.579 173.086 174.700 -0.059 0.000 0.967 108 T CA -0.842 61.175 62.100 -0.138 0.000 1.024 108 T CB 1.339 70.145 68.868 -0.104 0.000 1.018 108 T HN 0.462 nan 8.240 nan 0.000 0.449 109 D N 2.811 123.159 120.400 -0.087 0.000 2.177 109 D HA 0.620 5.247 4.640 -0.020 0.000 0.247 109 D C -0.306 175.957 176.300 -0.062 0.000 1.063 109 D CA 0.086 53.993 54.000 -0.155 0.000 0.867 109 D CB 1.048 41.694 40.800 -0.256 0.000 1.168 109 D HN 0.600 nan 8.370 nan 0.000 0.445 110 Y N -1.687 118.478 120.300 -0.224 0.000 2.725 110 Y HA 0.692 5.237 4.550 -0.008 0.000 0.333 110 Y C -1.688 174.126 175.900 -0.143 0.000 1.242 110 Y CA -1.320 56.677 58.100 -0.172 0.000 1.059 110 Y CB 0.710 39.097 38.460 -0.121 0.000 1.306 110 Y HN 0.083 nan 8.280 nan 0.000 0.454 111 V N 1.563 121.475 119.914 -0.003 0.000 2.531 111 V HA 0.448 4.556 4.120 -0.020 0.000 0.301 111 V C -0.740 175.426 176.094 0.120 0.000 1.034 111 V CA -0.766 61.531 62.300 -0.006 0.000 0.865 111 V CB 1.584 33.413 31.823 0.011 0.000 0.995 111 V HN 0.815 nan 8.190 nan 0.000 0.424 112 E N 2.524 122.823 120.200 0.163 0.000 2.221 112 E HA 0.750 5.088 4.350 -0.020 0.000 0.268 112 E C -1.511 174.899 176.600 -0.317 0.000 0.933 112 E CA -0.697 55.647 56.400 -0.093 0.000 0.809 112 E CB 2.784 32.422 29.700 -0.102 0.000 1.190 112 E HN 0.420 nan 8.360 nan 0.000 0.406 113 V N 2.920 122.492 119.914 -0.571 0.000 2.656 113 V HA 0.479 4.586 4.120 -0.020 0.000 0.307 113 V C -1.084 174.654 176.094 -0.592 0.000 1.051 113 V CA -0.751 61.323 62.300 -0.377 0.000 0.893 113 V CB 1.027 32.691 31.823 -0.265 0.000 0.999 113 V HN 0.510 nan 8.190 nan 0.000 0.426 114 F N 1.477 121.464 119.950 0.062 0.000 2.551 114 F HA 0.425 4.939 4.527 -0.022 0.000 0.316 114 F C 0.264 176.121 175.800 0.095 0.000 1.089 114 F CA -0.822 57.208 58.000 0.049 0.000 0.915 114 F CB 1.393 40.398 39.000 0.008 0.000 1.186 114 F HN 0.467 nan 8.300 nan 0.000 0.456 115 D N 4.998 125.542 120.400 0.239 0.000 2.450 115 D HA 0.026 4.654 4.640 -0.020 0.000 0.247 115 D C -1.486 174.924 176.300 0.183 0.000 1.162 115 D CA -1.456 52.649 54.000 0.176 0.000 0.879 115 D CB 1.533 42.402 40.800 0.115 0.000 1.163 115 D HN 0.238 nan 8.370 nan 0.000 0.472 116 P HA -0.111 nan 4.420 nan 0.000 0.228 116 P C 1.126 178.481 177.300 0.091 0.000 1.151 116 P CA 0.442 63.628 63.100 0.142 0.000 0.770 116 P CB 0.616 32.395 31.700 0.131 0.000 0.786 117 V N -0.184 119.777 119.914 0.077 0.000 3.151 117 V HA -0.020 4.087 4.120 -0.020 0.000 0.241 117 V C 2.485 178.602 176.094 0.038 0.000 1.173 117 V CA 1.966 64.294 62.300 0.046 0.000 1.154 117 V CB -0.477 31.371 31.823 0.041 0.000 0.898 117 V HN 0.234 nan 8.190 nan 0.000 0.473 118 T N -3.162 111.424 114.554 0.054 0.000 3.044 118 T HA 0.109 4.447 4.350 -0.020 0.000 0.250 118 T C 1.074 175.810 174.700 0.060 0.000 1.081 118 T CA 0.026 62.154 62.100 0.047 0.000 1.040 118 T CB 0.381 69.278 68.868 0.048 0.000 0.962 118 T HN 0.078 nan 8.240 nan 0.000 0.506 119 L N -0.665 120.611 121.223 0.088 0.000 4.555 119 L HA -0.121 4.207 4.340 -0.020 0.000 0.431 119 L C -0.067 176.929 176.870 0.210 0.000 1.136 119 L CA 0.141 55.045 54.840 0.108 0.000 0.972 119 L CB -2.274 39.783 42.059 -0.003 0.000 1.999 119 L HN 0.382 nan 8.230 nan 0.000 0.900 120 L N 2.215 123.540 121.223 0.170 0.000 2.380 120 L HA 0.366 4.694 4.340 -0.020 0.000 0.273 120 L C -1.410 175.558 176.870 0.162 0.000 1.138 120 L CA -1.359 53.571 54.840 0.150 0.000 0.832 120 L CB 0.053 42.158 42.059 0.075 0.000 1.124 120 L HN -0.078 nan 8.230 nan 0.000 0.454 121 P HA 0.066 nan 4.420 nan 0.000 0.267 121 P C 0.168 177.387 177.300 -0.135 0.000 1.205 121 P CA -0.098 62.899 63.100 -0.172 0.000 0.765 121 P CB 0.559 32.159 31.700 -0.167 0.000 0.828 122 T N -0.035 114.406 114.554 -0.188 0.000 3.001 122 T HA 0.486 4.824 4.350 -0.020 0.000 0.251 122 T C 0.508 175.125 174.700 -0.139 0.000 1.040 122 T CA -0.011 62.018 62.100 -0.118 0.000 0.985 122 T CB 0.200 69.016 68.868 -0.086 0.000 1.011 122 T HN 0.573 nan 8.240 nan 0.000 0.509 123 A N 0.690 123.394 122.820 -0.193 0.000 2.540 123 A HA 0.591 4.899 4.320 -0.020 0.000 0.297 123 A C -1.908 175.588 177.584 -0.147 0.000 1.056 123 A CA -0.689 51.259 52.037 -0.148 0.000 0.700 123 A CB 1.466 20.378 19.000 -0.146 0.000 1.280 123 A HN 0.174 nan 8.150 nan 0.000 0.398 124 D N 3.168 123.519 120.400 -0.082 0.000 2.375 124 D HA 0.403 5.031 4.640 -0.020 0.000 0.259 124 D C -1.066 175.234 176.300 0.001 0.000 1.235 124 D CA 0.010 53.988 54.000 -0.036 0.000 0.924 124 D CB 0.554 41.311 40.800 -0.072 0.000 1.143 124 D HN 0.482 nan 8.370 nan 0.000 0.529 125 I N 2.489 123.083 120.570 0.040 0.000 2.304 125 I HA 0.220 4.378 4.170 -0.020 0.000 0.291 125 I C 0.808 176.968 176.117 0.072 0.000 1.018 125 I CA -0.661 60.671 61.300 0.053 0.000 1.260 125 I CB 1.405 39.444 38.000 0.065 0.000 1.390 125 I HN 0.208 nan 8.210 nan 0.000 0.475 126 E N 6.903 127.128 120.200 0.042 0.000 2.366 126 E HA 0.391 4.729 4.350 -0.020 0.000 0.266 126 E C -1.212 175.346 176.600 -0.070 0.000 1.051 126 E CA -0.516 55.891 56.400 0.012 0.000 0.884 126 E CB 0.987 30.675 29.700 -0.021 0.000 1.006 126 E HN 0.515 nan 8.360 nan 0.000 0.417 127 L N 5.449 126.570 121.223 -0.171 0.000 2.313 127 L HA 0.434 4.761 4.340 -0.020 0.000 0.283 127 L C -2.214 174.431 176.870 -0.375 0.000 1.013 127 L CA -2.415 52.184 54.840 -0.401 0.000 0.816 127 L CB 1.565 43.346 42.059 -0.465 0.000 1.236 127 L HN 0.467 nan 8.230 nan 0.000 0.419 128 P HA 0.096 nan 4.420 nan 0.000 0.271 128 P C -0.794 176.388 177.300 -0.196 0.000 1.216 128 P CA -0.065 62.864 63.100 -0.284 0.000 0.771 128 P CB 0.389 31.941 31.700 -0.247 0.000 0.864 129 D N 1.831 122.168 120.400 -0.103 0.000 2.708 129 D HA -0.228 4.400 4.640 -0.020 0.000 0.236 129 D C -0.016 176.257 176.300 -0.045 0.000 1.146 129 D CA 1.264 55.232 54.000 -0.054 0.000 0.662 129 D CB -1.760 39.025 40.800 -0.025 0.000 1.059 129 D HN 0.700 nan 8.370 nan 0.000 0.428 130 A N -0.551 122.227 122.820 -0.070 0.000 2.208 130 A HA -0.184 4.123 4.320 -0.020 0.000 0.277 130 A C -0.377 177.198 177.584 -0.015 0.000 1.377 130 A CA 0.940 52.944 52.037 -0.055 0.000 0.758 130 A CB -0.756 18.241 19.000 -0.006 0.000 1.122 130 A HN 0.393 nan 8.150 nan 0.000 0.350 131 P HA -0.066 nan 4.420 nan 0.000 0.231 131 P C 0.555 177.962 177.300 0.179 0.000 1.168 131 P CA 0.413 63.573 63.100 0.101 0.000 0.779 131 P CB 0.129 31.949 31.700 0.201 0.000 0.844 132 R N 0.279 120.777 120.500 -0.002 0.000 2.640 132 R HA 0.078 4.406 4.340 -0.020 0.000 0.270 132 R C 0.035 176.472 176.300 0.229 0.000 1.024 132 R CA -0.145 55.975 56.100 0.034 0.000 1.085 132 R CB -0.046 30.160 30.300 -0.156 0.000 0.963 132 R HN 0.077 nan 8.270 nan 0.000 0.426 133 F N 4.706 124.724 119.950 0.113 0.000 2.404 133 F HA 0.188 4.702 4.527 -0.022 0.000 0.359 133 F C -0.311 175.515 175.800 0.045 0.000 1.134 133 F CA -1.146 56.936 58.000 0.136 0.000 1.160 133 F CB 0.145 39.300 39.000 0.259 0.000 1.186 133 F HN 0.273 nan 8.300 nan 0.000 0.526 134 L N 8.210 129.432 121.223 -0.002 0.000 2.312 134 L HA 0.469 4.797 4.340 -0.020 0.000 0.287 134 L C -0.132 176.408 176.870 -0.550 0.000 1.091 134 L CA -0.437 54.248 54.840 -0.258 0.000 0.846 134 L CB 0.430 42.485 42.059 -0.007 0.000 1.219 134 L HN 0.493 nan 8.230 nan 0.000 0.439 135 V N 2.206 121.670 119.914 -0.750 0.000 3.232 135 V HA 0.686 4.794 4.120 -0.020 0.000 0.303 135 V C 0.241 175.978 176.094 -0.594 0.000 1.311 135 V CA -0.459 61.381 62.300 -0.767 0.000 1.061 135 V CB 2.326 33.390 31.823 -1.265 0.000 1.085 135 V HN 0.670 nan 8.190 nan 0.000 0.447 136 G N 1.429 109.955 108.800 -0.457 0.000 2.321 136 G HA2 0.271 4.218 3.960 -0.020 0.000 0.237 136 G HA3 0.271 4.218 3.960 -0.020 0.000 0.237 136 G C 0.152 174.858 174.900 -0.323 0.000 1.282 136 G CA 0.593 45.580 45.100 -0.187 0.000 0.886 136 G HN 1.011 nan 8.290 nan 0.000 0.528 137 T N 2.856 117.424 114.554 0.024 0.000 2.758 137 T HA 0.084 4.422 4.350 -0.020 0.000 0.281 137 T C -0.696 174.165 174.700 0.267 0.000 0.963 137 T CA 0.870 63.012 62.100 0.070 0.000 1.201 137 T CB -0.268 68.692 68.868 0.154 0.000 0.906 137 T HN 0.301 nan 8.240 nan 0.000 0.528 138 Y N 4.244 124.534 120.300 -0.015 0.000 2.345 138 Y HA 0.330 4.869 4.550 -0.018 0.000 0.331 138 Y C -1.706 174.087 175.900 -0.178 0.000 0.959 138 Y CA -3.373 54.585 58.100 -0.236 0.000 1.204 138 Y CB 1.070 39.320 38.460 -0.348 0.000 1.135 138 Y HN 0.425 nan 8.280 nan 0.000 0.477 139 P HA -0.229 nan 4.420 nan 0.000 0.218 139 P C 0.304 177.339 177.300 -0.442 0.000 1.165 139 P CA 2.146 65.073 63.100 -0.287 0.000 0.922 139 P CB 0.078 31.544 31.700 -0.390 0.000 0.794 140 W N -1.776 119.528 121.300 0.008 0.000 3.314 140 W HA 0.196 4.844 4.660 -0.019 0.000 0.413 140 W C 1.222 177.605 176.519 -0.225 0.000 1.007 140 W CA -0.162 57.117 57.345 -0.110 0.000 1.881 140 W CB -0.556 28.792 29.460 -0.186 0.000 0.928 140 W HN -0.049 nan 8.180 nan 0.000 0.818 141 M N -0.239 119.352 119.600 -0.016 0.000 2.346 141 M HA 0.219 4.687 4.480 -0.020 0.000 0.280 141 M C -0.161 176.203 176.300 0.106 0.000 1.075 141 M CA 0.756 56.063 55.300 0.011 0.000 0.989 141 M CB 0.131 32.773 32.600 0.071 0.000 1.447 141 M HN -0.320 nan 8.290 nan 0.000 0.511 142 T N -0.014 114.572 114.554 0.053 0.000 3.578 142 T HA 0.437 4.774 4.350 -0.020 0.000 0.343 142 T C -0.856 173.870 174.700 0.044 0.000 1.126 142 T CA -0.370 61.782 62.100 0.087 0.000 1.092 142 T CB 1.907 70.821 68.868 0.077 0.000 1.160 142 T HN -0.002 nan 8.240 nan 0.000 0.469 143 S N 2.103 117.859 115.700 0.093 0.000 2.595 143 S HA 0.774 5.232 4.470 -0.020 0.000 0.281 143 S C -1.483 173.228 174.600 0.186 0.000 1.117 143 S CA -0.782 57.522 58.200 0.172 0.000 0.873 143 S CB 1.754 65.167 63.200 0.355 0.000 1.108 143 S HN 0.478 nan 8.310 nan 0.000 0.477 144 L N 2.816 124.182 121.223 0.239 0.000 2.295 144 L HA 0.504 4.832 4.340 -0.020 0.000 0.285 144 L C 0.615 177.651 176.870 0.276 0.000 1.035 144 L CA -0.047 54.935 54.840 0.237 0.000 0.806 144 L CB 1.156 43.335 42.059 0.199 0.000 1.214 144 L HN 0.934 nan 8.230 nan 0.000 0.426 145 T N 1.921 116.629 114.554 0.256 0.000 2.898 145 T HA 0.215 4.553 4.350 -0.020 0.000 0.301 145 T C -1.857 172.979 174.700 0.226 0.000 1.049 145 T CA -1.276 60.982 62.100 0.263 0.000 1.095 145 T CB 0.385 69.404 68.868 0.252 0.000 0.976 145 T HN 0.454 nan 8.240 nan 0.000 0.539 146 P HA -0.170 nan 4.420 nan 0.000 0.217 146 P C 1.041 178.423 177.300 0.137 0.000 1.151 146 P CA 1.454 64.651 63.100 0.162 0.000 0.849 146 P CB -0.112 31.675 31.700 0.145 0.000 0.787 147 D N -2.141 118.341 120.400 0.138 0.000 2.269 147 D HA 0.023 4.651 4.640 -0.020 0.000 0.208 147 D C 1.447 177.841 176.300 0.158 0.000 0.963 147 D CA 1.057 55.131 54.000 0.123 0.000 0.864 147 D CB -1.212 39.648 40.800 0.101 0.000 0.936 147 D HN 0.212 nan 8.370 nan 0.000 0.505 148 G N 0.199 109.119 108.800 0.199 0.000 2.143 148 G HA2 -0.364 3.584 3.960 -0.020 0.000 0.248 148 G HA3 -0.364 3.584 3.960 -0.020 0.000 0.248 148 G C 0.898 175.961 174.900 0.271 0.000 0.991 148 G CA 0.519 45.798 45.100 0.300 0.000 0.689 148 G HN 0.464 nan 8.290 nan 0.000 0.522 149 K N -0.696 119.808 120.400 0.174 0.000 2.354 149 K HA 0.182 4.489 4.320 -0.020 0.000 0.194 149 K C 0.470 177.135 176.600 0.108 0.000 1.045 149 K CA 0.912 57.262 56.287 0.105 0.000 1.026 149 K CB 0.620 33.168 32.500 0.081 0.000 0.866 149 K HN 0.317 nan 8.250 nan 0.000 0.530 150 T N 1.159 115.808 114.554 0.157 0.000 2.886 150 T HA 0.392 4.730 4.350 -0.020 0.000 0.292 150 T C -1.374 173.439 174.700 0.189 0.000 1.012 150 T CA -0.637 61.565 62.100 0.169 0.000 0.982 150 T CB 2.030 71.025 68.868 0.212 0.000 1.018 150 T HN 0.015 nan 8.240 nan 0.000 0.451 151 L N 4.109 125.436 121.223 0.172 0.000 2.322 151 L HA 0.725 5.053 4.340 -0.020 0.000 0.281 151 L C -1.584 175.376 176.870 0.150 0.000 1.014 151 L CA -0.948 53.999 54.840 0.178 0.000 0.815 151 L CB 0.768 42.940 42.059 0.189 0.000 1.247 151 L HN 0.579 nan 8.230 nan 0.000 0.421 152 L N 5.822 127.096 121.223 0.084 0.000 2.325 152 L HA 0.522 4.849 4.340 -0.020 0.000 0.281 152 L C -0.785 176.092 176.870 0.011 0.000 1.004 152 L CA -0.572 54.219 54.840 -0.080 0.000 0.823 152 L CB 1.417 43.284 42.059 -0.321 0.000 1.236 152 L HN 0.534 nan 8.230 nan 0.000 0.415 153 F N 1.284 121.208 119.950 -0.044 0.000 2.538 153 F HA 0.630 5.148 4.527 -0.015 0.000 0.325 153 F C -0.786 175.052 175.800 0.063 0.000 1.066 153 F CA -1.245 56.766 58.000 0.020 0.000 0.946 153 F CB 0.885 39.907 39.000 0.037 0.000 1.199 153 F HN 0.273 nan 8.300 nan 0.000 0.473 154 Y N 2.076 122.458 120.300 0.137 0.000 2.316 154 Y HA 0.449 4.987 4.550 -0.020 0.000 0.324 154 Y C -0.562 175.467 175.900 0.216 0.000 1.267 154 Y CA -0.590 57.552 58.100 0.070 0.000 1.311 154 Y CB 1.250 39.792 38.460 0.136 0.000 1.267 154 Y HN 0.851 nan 8.280 nan 0.000 0.516 155 Q N 4.637 123.975 119.800 -0.769 0.000 2.305 155 Q HA 0.237 4.565 4.340 -0.020 0.000 0.271 155 Q C -1.339 174.065 176.000 -0.992 0.000 1.046 155 Q CA -0.548 54.947 55.803 -0.513 0.000 0.798 155 Q CB 1.244 29.832 28.738 -0.249 0.000 1.286 155 Q HN 0.831 nan 8.270 nan 0.000 0.435 156 F N 1.856 121.318 119.950 -0.814 0.000 2.559 156 F HA 0.403 4.917 4.527 -0.022 0.000 0.286 156 F C 0.162 175.791 175.800 -0.285 0.000 1.108 156 F CA 0.271 57.856 58.000 -0.691 0.000 1.436 156 F CB 1.141 39.562 39.000 -0.965 0.000 1.130 156 F HN 0.431 nan 8.300 nan 0.000 0.584 157 S N 0.513 116.109 115.700 -0.174 0.000 2.568 157 S HA 0.420 4.877 4.470 -0.020 0.000 0.293 157 S C -1.902 172.646 174.600 -0.086 0.000 1.089 157 S CA -1.449 56.657 58.200 -0.157 0.000 0.945 157 S CB 1.505 64.710 63.200 0.009 0.000 1.077 157 S HN 0.019 nan 8.310 nan 0.000 0.485 158 P HA 0.223 nan 4.420 nan 0.000 0.233 158 P C -0.107 177.086 177.300 -0.178 0.000 1.167 158 P CA 0.366 63.402 63.100 -0.106 0.000 0.770 158 P CB 0.105 31.770 31.700 -0.059 0.000 0.837 159 A N 0.141 122.834 122.820 -0.212 0.000 2.605 159 A HA 0.565 4.873 4.320 -0.020 0.000 0.294 159 A C -3.025 174.388 177.584 -0.285 0.000 1.062 159 A CA -1.616 50.275 52.037 -0.243 0.000 0.682 159 A CB 0.752 19.660 19.000 -0.153 0.000 1.278 159 A HN -0.209 nan 8.150 nan 0.000 0.410 160 P HA 0.333 nan 4.420 nan 0.000 0.260 160 P C -0.210 176.938 177.300 -0.253 0.000 1.185 160 P CA 0.969 63.882 63.100 -0.311 0.000 0.763 160 P CB 0.649 32.239 31.700 -0.183 0.000 0.776 161 A N 3.533 126.133 122.820 -0.367 0.000 2.609 161 A HA 0.657 4.964 4.320 -0.020 0.000 0.291 161 A C -1.347 176.057 177.584 -0.300 0.000 1.096 161 A CA -0.683 51.206 52.037 -0.248 0.000 0.684 161 A CB 2.141 21.019 19.000 -0.202 0.000 1.282 161 A HN 0.406 nan 8.150 nan 0.000 0.412 162 V N 0.959 120.719 119.914 -0.257 0.000 2.524 162 V HA 0.721 4.828 4.120 -0.020 0.000 0.297 162 V C 0.297 176.058 176.094 -0.554 0.000 1.035 162 V CA 0.464 62.532 62.300 -0.388 0.000 0.867 162 V CB 1.100 32.736 31.823 -0.311 0.000 1.004 162 V HN 1.742 nan 8.190 nan 0.000 0.426 163 G N 4.906 113.100 108.800 -1.010 0.000 2.467 163 G HA2 0.522 4.470 3.960 -0.020 0.000 0.257 163 G HA3 0.522 4.470 3.960 -0.020 0.000 0.257 163 G C -0.717 173.861 174.900 -0.536 0.000 1.227 163 G CA -0.350 44.228 45.100 -0.869 0.000 0.835 163 G HN 0.997 nan 8.290 nan 0.000 0.556 164 V N 2.107 121.854 119.914 -0.278 0.000 2.357 164 V HA 0.335 4.443 4.120 -0.020 0.000 0.284 164 V C -0.138 175.932 176.094 -0.040 0.000 1.018 164 V CA -0.592 61.611 62.300 -0.163 0.000 0.841 164 V CB 1.455 33.189 31.823 -0.148 0.000 0.991 164 V HN 0.502 nan 8.190 nan 0.000 0.437 165 V N 3.635 123.629 119.914 0.134 0.000 2.417 165 V HA 0.356 4.464 4.120 -0.020 0.000 0.291 165 V C -0.166 175.999 176.094 0.118 0.000 1.024 165 V CA -0.594 61.820 62.300 0.190 0.000 0.861 165 V CB 1.956 33.954 31.823 0.292 0.000 0.985 165 V HN 0.905 nan 8.190 nan 0.000 0.436 166 D N 4.437 124.885 120.400 0.080 0.000 2.453 166 D HA 0.237 4.864 4.640 -0.020 0.000 0.223 166 D C 1.031 177.354 176.300 0.038 0.000 1.183 166 D CA -0.021 54.013 54.000 0.056 0.000 0.933 166 D CB 0.717 41.537 40.800 0.033 0.000 1.038 166 D HN 0.443 nan 8.370 nan 0.000 0.513 167 L N 2.359 123.598 121.223 0.027 0.000 2.012 167 L HA -0.136 4.192 4.340 -0.020 0.000 0.210 167 L C 2.264 179.092 176.870 -0.071 0.000 1.073 167 L CA 1.103 55.919 54.840 -0.041 0.000 0.748 167 L CB -0.318 41.686 42.059 -0.092 0.000 0.891 167 L HN 0.476 nan 8.230 nan 0.000 0.431 168 E N 0.448 120.621 120.200 -0.045 0.000 2.033 168 E HA -0.213 4.124 4.350 -0.020 0.000 0.199 168 E C 1.874 178.455 176.600 -0.031 0.000 1.011 168 E CA 1.427 57.801 56.400 -0.043 0.000 0.815 168 E CB -0.216 29.476 29.700 -0.012 0.000 0.755 168 E HN 0.432 nan 8.360 nan 0.000 0.451 169 G N -0.104 108.689 108.800 -0.012 0.000 3.181 169 G HA2 -0.055 3.893 3.960 -0.020 0.000 0.219 169 G HA3 -0.055 3.893 3.960 -0.020 0.000 0.219 169 G C -0.395 174.503 174.900 -0.003 0.000 1.182 169 G CA -0.050 45.047 45.100 -0.006 0.000 0.791 169 G HN 0.209 nan 8.290 nan 0.000 0.537 170 K N -0.768 119.625 120.400 -0.013 0.000 3.730 170 K HA -0.094 4.214 4.320 -0.020 0.000 0.276 170 K C -0.009 176.607 176.600 0.027 0.000 0.904 170 K CA 0.373 56.655 56.287 -0.008 0.000 0.741 170 K CB -1.496 30.988 32.500 -0.027 0.000 1.542 170 K HN 0.671 nan 8.250 nan 0.000 0.446 171 A N 0.997 123.851 122.820 0.056 0.000 2.594 171 A HA 0.575 4.883 4.320 -0.020 0.000 0.296 171 A C -1.195 176.481 177.584 0.154 0.000 1.061 171 A CA -0.939 51.157 52.037 0.099 0.000 0.689 171 A CB 0.779 19.820 19.000 0.069 0.000 1.280 171 A HN 0.281 nan 8.150 nan 0.000 0.406 172 F N 2.267 122.248 119.950 0.053 0.000 2.443 172 F HA 0.459 4.978 4.527 -0.013 0.000 0.353 172 F C 1.001 176.845 175.800 0.073 0.000 1.101 172 F CA 0.093 58.142 58.000 0.081 0.000 1.226 172 F CB 0.867 39.919 39.000 0.087 0.000 1.140 172 F HN 0.584 nan 8.300 nan 0.000 0.557 173 K N 5.212 125.197 120.400 -0.691 0.000 2.159 173 K HA 0.210 4.517 4.320 -0.020 0.000 0.210 173 K C -0.046 176.108 176.600 -0.744 0.000 1.026 173 K CA 0.660 56.635 56.287 -0.520 0.000 0.959 173 K CB 0.005 32.352 32.500 -0.254 0.000 0.890 173 K HN 0.805 nan 8.250 nan 0.000 0.459 174 R N -1.059 118.887 120.500 -0.924 0.000 2.752 174 R HA 0.403 4.731 4.340 -0.020 0.000 0.277 174 R C -0.977 175.138 176.300 -0.307 0.000 1.024 174 R CA -0.818 54.973 56.100 -0.516 0.000 0.866 174 R CB 0.454 30.633 30.300 -0.200 0.000 1.278 174 R HN -0.178 nan 8.270 nan 0.000 0.473 175 M N 2.142 121.717 119.600 -0.041 0.000 2.066 175 M HA 0.325 4.792 4.480 -0.020 0.000 0.340 175 M C -1.137 175.123 176.300 -0.067 0.000 1.053 175 M CA -0.981 54.309 55.300 -0.016 0.000 0.983 175 M CB 0.944 33.597 32.600 0.088 0.000 1.520 175 M HN 0.442 nan 8.290 nan 0.000 0.428 176 L N 3.471 124.622 121.223 -0.120 0.000 2.371 176 L HA 0.270 4.598 4.340 -0.020 0.000 0.272 176 L C 0.454 177.285 176.870 -0.065 0.000 1.124 176 L CA 0.249 55.041 54.840 -0.081 0.000 0.816 176 L CB 0.178 42.177 42.059 -0.099 0.000 1.129 176 L HN 0.464 nan 8.230 nan 0.000 0.448 177 D N 2.295 122.671 120.400 -0.040 0.000 2.295 177 D HA 0.359 4.986 4.640 -0.020 0.000 0.248 177 D C -0.400 175.882 176.300 -0.031 0.000 1.154 177 D CA 0.041 54.016 54.000 -0.041 0.000 0.857 177 D CB 2.022 42.804 40.800 -0.031 0.000 1.117 177 D HN 0.120 nan 8.370 nan 0.000 0.468 178 V N 3.818 123.713 119.914 -0.032 0.000 3.001 178 V HA 0.377 4.484 4.120 -0.020 0.000 0.314 178 V C -2.036 174.047 176.094 -0.018 0.000 1.099 178 V CA -1.753 60.539 62.300 -0.013 0.000 0.989 178 V CB 2.539 34.384 31.823 0.038 0.000 1.040 178 V HN 0.383 nan 8.190 nan 0.000 0.434 179 P HA 0.172 nan 4.420 nan 0.000 0.286 179 P C -0.852 176.437 177.300 -0.018 0.000 1.293 179 P CA -0.468 62.648 63.100 0.025 0.000 0.770 179 P CB 0.334 32.104 31.700 0.117 0.000 1.206 180 D N 0.371 120.770 120.400 -0.003 0.000 2.482 180 D HA 0.082 4.709 4.640 -0.020 0.000 0.244 180 D C -0.453 175.776 176.300 -0.117 0.000 1.242 180 D CA 0.623 54.589 54.000 -0.057 0.000 1.097 180 D CB -0.880 39.967 40.800 0.078 0.000 1.109 180 D HN 0.194 nan 8.370 nan 0.000 0.510 181 C N 1.884 120.992 119.300 -0.322 0.000 2.898 181 C HA 0.606 5.054 4.460 -0.020 0.000 0.304 181 C C -0.640 174.046 174.990 -0.507 0.000 1.237 181 C CA -1.028 57.874 59.018 -0.193 0.000 1.529 181 C CB 0.976 28.745 27.740 0.047 0.000 2.021 181 C HN 0.405 nan 8.230 nan 0.000 0.474 182 Y N -0.677 119.738 120.300 0.191 0.000 2.553 182 Y HA 0.675 5.213 4.550 -0.021 0.000 0.347 182 Y C -0.042 176.010 175.900 0.254 0.000 1.019 182 Y CA -0.305 57.788 58.100 -0.012 0.000 1.032 182 Y CB 0.737 39.292 38.460 0.158 0.000 1.284 182 Y HN 0.959 nan 8.280 nan 0.000 0.466 183 H N -0.146 118.832 119.070 -0.154 0.000 4.802 183 H HA -0.037 4.507 4.556 -0.019 0.000 0.266 183 H C -1.698 173.462 175.328 -0.280 0.000 0.545 183 H CA -0.067 55.877 56.048 -0.173 0.000 0.702 183 H CB -0.417 29.323 29.762 -0.037 0.000 0.906 183 H HN 0.658 nan 8.280 nan 0.000 0.310 184 I N 2.175 122.490 120.570 -0.425 0.000 2.478 184 I HA 0.318 4.475 4.170 -0.020 0.000 0.287 184 I C -0.726 175.057 176.117 -0.557 0.000 1.042 184 I CA -0.337 60.758 61.300 -0.341 0.000 1.067 184 I CB 1.075 38.886 38.000 -0.317 0.000 1.233 184 I HN 0.270 nan 8.210 nan 0.000 0.431 185 F N 6.476 126.470 119.950 0.072 0.000 2.451 185 F HA 0.434 4.950 4.527 -0.019 0.000 0.367 185 F C -2.431 173.398 175.800 0.049 0.000 1.100 185 F CA -2.496 55.307 58.000 -0.329 0.000 1.171 185 F CB 0.757 39.214 39.000 -0.905 0.000 1.405 185 F HN 0.161 nan 8.300 nan 0.000 0.482 186 P HA 0.089 nan 4.420 nan 0.000 0.266 186 P C 0.750 178.322 177.300 0.453 0.000 1.195 186 P CA 0.371 63.746 63.100 0.458 0.000 0.768 186 P CB 0.932 32.875 31.700 0.404 0.000 0.838 187 T N -0.489 114.308 114.554 0.405 0.000 2.954 187 T HA 0.570 4.908 4.350 -0.020 0.000 0.252 187 T C 0.404 175.247 174.700 0.238 0.000 0.983 187 T CA 0.008 62.307 62.100 0.332 0.000 0.941 187 T CB 0.329 69.406 68.868 0.349 0.000 1.141 187 T HN 0.469 nan 8.240 nan 0.000 0.500 188 A N 1.250 124.208 122.820 0.231 0.000 2.594 188 A HA 0.757 5.065 4.320 -0.020 0.000 0.291 188 A C -2.435 175.240 177.584 0.153 0.000 1.105 188 A CA -1.651 50.479 52.037 0.154 0.000 0.694 188 A CB 0.736 19.797 19.000 0.102 0.000 1.291 188 A HN -0.107 nan 8.150 nan 0.000 0.410 189 P HA -0.165 nan 4.420 nan 0.000 0.218 189 P C 0.131 177.418 177.300 -0.022 0.000 1.146 189 P CA 2.193 65.331 63.100 0.063 0.000 0.820 189 P CB 0.140 31.849 31.700 0.016 0.000 0.778 190 D N -3.667 116.665 120.400 -0.113 0.000 2.673 190 D HA 0.102 4.729 4.640 -0.020 0.000 0.278 190 D C -0.551 175.670 176.300 -0.131 0.000 1.393 190 D CA -0.209 53.492 54.000 -0.498 0.000 0.805 190 D CB -0.320 40.154 40.800 -0.543 0.000 1.110 190 D HN -0.085 nan 8.370 nan 0.000 0.476 191 T N 0.549 115.231 114.554 0.214 0.000 2.993 191 T HA 0.591 4.929 4.350 -0.020 0.000 0.312 191 T C -1.068 173.838 174.700 0.343 0.000 1.115 191 T CA -0.788 61.419 62.100 0.178 0.000 1.027 191 T CB 1.408 70.293 68.868 0.027 0.000 1.116 191 T HN 0.193 nan 8.240 nan 0.000 0.464 192 F N 0.442 120.463 119.950 0.119 0.000 2.654 192 F HA 0.885 5.401 4.527 -0.019 0.000 0.308 192 F C -2.135 173.677 175.800 0.021 0.000 1.108 192 F CA -1.765 56.334 58.000 0.165 0.000 0.957 192 F CB 0.845 39.934 39.000 0.148 0.000 1.309 192 F HN 0.390 nan 8.300 nan 0.000 0.446 193 F N 2.197 122.313 119.950 0.277 0.000 2.483 193 F HA 0.822 5.336 4.527 -0.021 0.000 0.329 193 F C 0.050 176.116 175.800 0.443 0.000 1.064 193 F CA -0.951 57.173 58.000 0.206 0.000 0.986 193 F CB 2.116 41.185 39.000 0.117 0.000 1.218 193 F HN 0.415 nan 8.300 nan 0.000 0.484 194 M N 0.968 120.891 119.600 0.538 0.000 2.619 194 M HA 0.308 4.776 4.480 -0.020 0.000 0.297 194 M C -1.070 175.589 176.300 0.598 0.000 1.229 194 M CA -0.733 54.894 55.300 0.546 0.000 0.860 194 M CB 2.725 35.544 32.600 0.364 0.000 1.741 194 M HN 0.579 nan 8.290 nan 0.000 0.462 195 H N 0.781 120.192 119.070 0.569 0.000 2.489 195 H HA 0.477 5.020 4.556 -0.021 0.000 0.322 195 H C -1.562 174.020 175.328 0.423 0.000 1.091 195 H CA -0.619 55.723 56.048 0.489 0.000 1.291 195 H CB 0.975 31.007 29.762 0.450 0.000 1.436 195 H HN 0.760 nan 8.280 nan 0.000 0.480 196 C N 4.883 124.172 119.300 -0.019 0.000 2.399 196 C HA 0.248 4.695 4.460 -0.020 0.000 0.348 196 C C 2.002 176.880 174.990 -0.186 0.000 1.183 196 C CA -0.843 58.173 59.018 -0.003 0.000 2.023 196 C CB 1.294 29.121 27.740 0.146 0.000 2.361 196 C HN 0.976 nan 8.230 nan 0.000 0.521 197 R N 1.079 121.618 120.500 0.064 0.000 2.159 197 R HA -0.164 4.163 4.340 -0.020 0.000 0.237 197 R C 1.125 177.400 176.300 -0.043 0.000 1.131 197 R CA 2.294 58.425 56.100 0.052 0.000 0.982 197 R CB -0.239 30.172 30.300 0.185 0.000 0.868 197 R HN 0.937 nan 8.270 nan 0.000 0.453 198 D N -1.461 118.909 120.400 -0.048 0.000 2.324 198 D HA 0.054 4.682 4.640 -0.020 0.000 0.235 198 D C 0.964 177.137 176.300 -0.211 0.000 1.095 198 D CA 0.745 54.685 54.000 -0.100 0.000 0.871 198 D CB 0.127 40.888 40.800 -0.065 0.000 0.906 198 D HN 0.343 nan 8.370 nan 0.000 0.522 199 G N -0.295 108.330 108.800 -0.293 0.000 2.159 199 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.256 199 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.256 199 G C 0.324 175.038 174.900 -0.310 0.000 0.977 199 G CA 0.533 45.242 45.100 -0.652 0.000 0.652 199 G HN 0.923 nan 8.290 nan 0.000 0.531 200 S N -0.922 114.817 115.700 0.064 0.000 2.681 200 S HA 0.869 5.327 4.470 -0.020 0.000 0.299 200 S C -0.314 174.631 174.600 0.576 0.000 1.113 200 S CA -0.984 57.428 58.200 0.353 0.000 1.013 200 S CB 2.549 65.922 63.200 0.289 0.000 1.076 200 S HN 0.715 nan 8.310 nan 0.000 0.534 201 L N 1.325 122.914 121.223 0.611 0.000 2.343 201 L HA 0.803 5.130 4.340 -0.020 0.000 0.275 201 L C 0.062 177.142 176.870 0.350 0.000 1.056 201 L CA -0.309 54.844 54.840 0.522 0.000 0.804 201 L CB 1.396 43.684 42.059 0.382 0.000 1.203 201 L HN 1.056 nan 8.230 nan 0.000 0.440 202 A N 3.545 126.518 122.820 0.256 0.000 2.343 202 A HA 0.568 4.875 4.320 -0.020 0.000 0.316 202 A C -0.737 176.723 177.584 -0.208 0.000 1.104 202 A CA -0.704 51.293 52.037 -0.066 0.000 0.768 202 A CB 0.796 19.653 19.000 -0.239 0.000 1.213 202 A HN 0.600 nan 8.150 nan 0.000 0.456 203 K N 2.208 122.330 120.400 -0.464 0.000 2.234 203 K HA 0.554 4.861 4.320 -0.020 0.000 0.277 203 K C -1.360 174.822 176.600 -0.698 0.000 1.038 203 K CA -0.277 55.400 56.287 -1.017 0.000 0.888 203 K CB 0.975 32.941 32.500 -0.891 0.000 1.091 203 K HN 0.414 nan 8.250 nan 0.000 0.467 204 V N 4.112 123.507 119.914 -0.864 0.000 2.289 204 V HA 0.325 4.433 4.120 -0.020 0.000 0.272 204 V C -0.212 175.553 176.094 -0.549 0.000 1.026 204 V CA -0.959 60.886 62.300 -0.758 0.000 0.807 204 V CB 0.849 31.983 31.823 -1.148 0.000 1.044 204 V HN 0.874 nan 8.190 nan 0.000 0.443 205 A N 5.630 128.289 122.820 -0.269 0.000 2.331 205 A HA 0.905 5.213 4.320 -0.020 0.000 0.283 205 A C -0.593 177.029 177.584 0.062 0.000 1.142 205 A CA -0.165 51.814 52.037 -0.097 0.000 0.812 205 A CB 0.306 19.230 19.000 -0.126 0.000 1.074 205 A HN 0.940 nan 8.150 nan 0.000 0.497 206 F N 0.428 120.328 119.950 -0.085 0.000 2.599 206 F HA 0.870 5.385 4.527 -0.020 0.000 0.311 206 F C 0.207 175.999 175.800 -0.013 0.000 1.076 206 F CA -0.802 57.177 58.000 -0.035 0.000 0.937 206 F CB 1.002 40.014 39.000 0.020 0.000 1.282 206 F HN 0.742 nan 8.300 nan 0.000 0.460 207 G N -0.254 108.519 108.800 -0.045 0.000 3.107 207 G HA2 0.379 4.327 3.960 -0.020 0.000 0.232 207 G HA3 0.379 4.327 3.960 -0.020 0.000 0.232 207 G C 0.004 174.893 174.900 -0.020 0.000 1.339 207 G CA -0.051 44.974 45.100 -0.125 0.000 1.033 207 G HN 0.910 nan 8.290 nan 0.000 0.567 208 T N -0.867 113.668 114.554 -0.031 0.000 2.995 208 T HA 0.106 4.444 4.350 -0.020 0.000 0.269 208 T C 0.612 175.319 174.700 0.013 0.000 1.091 208 T CA 1.871 63.969 62.100 -0.003 0.000 1.128 208 T CB -0.494 68.364 68.868 -0.017 0.000 0.891 208 T HN 0.697 nan 8.240 nan 0.000 0.492 209 E N -1.740 118.469 120.200 0.014 0.000 2.439 209 E HA 0.525 4.862 4.350 -0.020 0.000 0.279 209 E C -0.256 176.355 176.600 0.018 0.000 1.077 209 E CA -0.888 55.520 56.400 0.014 0.000 0.849 209 E CB 0.836 30.538 29.700 0.003 0.000 1.408 209 E HN 0.209 nan 8.360 nan 0.000 0.457 210 G N 0.451 109.260 108.800 0.014 0.000 2.716 210 G HA2 -0.136 3.812 3.960 -0.020 0.000 0.686 210 G HA3 -0.136 3.812 3.960 -0.020 0.000 0.686 210 G C -0.230 174.682 174.900 0.020 0.000 1.337 210 G CA -0.376 44.731 45.100 0.012 0.000 0.829 210 G HN 0.632 nan 8.290 nan 0.000 0.599 211 T N 4.466 119.027 114.554 0.012 0.000 2.933 211 T HA 0.394 4.732 4.350 -0.020 0.000 0.306 211 T C -0.766 173.945 174.700 0.018 0.000 1.045 211 T CA 0.614 62.721 62.100 0.011 0.000 1.143 211 T CB 0.676 69.545 68.868 0.002 0.000 1.003 211 T HN 0.735 nan 8.240 nan 0.000 0.540 212 P HA 0.138 nan 4.420 nan 0.000 0.272 212 P C -0.440 176.852 177.300 -0.014 0.000 1.240 212 P CA -0.438 62.682 63.100 0.034 0.000 0.791 212 P CB 0.704 32.428 31.700 0.039 0.000 0.978 213 E N 0.972 121.151 120.200 -0.035 0.000 2.146 213 E HA 0.413 4.750 4.350 -0.020 0.000 0.282 213 E C -0.755 175.778 176.600 -0.111 0.000 0.989 213 E CA -0.538 55.826 56.400 -0.060 0.000 0.799 213 E CB 0.303 29.967 29.700 -0.060 0.000 1.088 213 E HN 0.320 nan 8.360 nan 0.000 0.397 214 I N 3.151 123.662 120.570 -0.098 0.000 2.646 214 I HA 0.425 4.583 4.170 -0.020 0.000 0.299 214 I C -0.431 175.625 176.117 -0.101 0.000 1.036 214 I CA -0.763 60.448 61.300 -0.147 0.000 1.074 214 I CB 2.336 40.256 38.000 -0.133 0.000 1.258 214 I HN 0.553 nan 8.210 nan 0.000 0.430 215 T N -0.460 114.001 114.554 -0.154 0.000 2.982 215 T HA 0.469 4.807 4.350 -0.020 0.000 0.321 215 T C -0.939 173.711 174.700 -0.083 0.000 1.229 215 T CA -0.907 61.169 62.100 -0.040 0.000 1.044 215 T CB 1.517 70.373 68.868 -0.021 0.000 1.184 215 T HN 0.455 nan 8.240 nan 0.000 0.477 216 H N 0.982 120.075 119.070 0.038 0.000 2.544 216 H HA 0.684 5.227 4.556 -0.020 0.000 0.342 216 H C 0.653 176.058 175.328 0.128 0.000 1.185 216 H CA -0.542 55.559 56.048 0.087 0.000 1.264 216 H CB 2.080 31.883 29.762 0.068 0.000 1.607 216 H HN 0.942 nan 8.280 nan 0.000 0.550 217 T N -1.883 112.861 114.554 0.317 0.000 2.889 217 T HA 0.250 4.588 4.350 -0.020 0.000 0.278 217 T C 0.182 175.019 174.700 0.228 0.000 0.995 217 T CA -1.163 61.120 62.100 0.304 0.000 0.966 217 T CB 1.091 70.235 68.868 0.461 0.000 1.237 217 T HN 0.686 nan 8.240 nan 0.000 0.591 218 E N 0.174 120.471 120.200 0.162 0.000 2.408 218 E HA 0.381 4.719 4.350 -0.020 0.000 0.259 218 E C -0.619 175.970 176.600 -0.018 0.000 1.110 218 E CA -1.001 55.413 56.400 0.024 0.000 0.929 218 E CB 0.311 29.982 29.700 -0.048 0.000 0.971 218 E HN 0.355 nan 8.360 nan 0.000 0.438 219 V N 3.050 122.919 119.914 -0.075 0.000 2.521 219 V HA -0.075 4.033 4.120 -0.020 0.000 0.286 219 V C 0.350 176.309 176.094 -0.226 0.000 1.034 219 V CA 0.151 62.362 62.300 -0.148 0.000 1.045 219 V CB -0.448 31.242 31.823 -0.222 0.000 0.974 219 V HN 0.744 nan 8.190 nan 0.000 0.480 220 F N 3.125 122.795 119.950 -0.466 0.000 2.678 220 F HA 0.426 4.941 4.527 -0.021 0.000 0.305 220 F C 0.489 176.062 175.800 -0.378 0.000 1.090 220 F CA -0.613 57.047 58.000 -0.567 0.000 1.272 220 F CB -0.593 37.862 39.000 -0.908 0.000 1.060 220 F HN 0.663 nan 8.300 nan 0.000 0.576 221 H N -1.495 117.136 119.070 -0.731 0.000 3.029 221 H HA 0.635 5.178 4.556 -0.021 0.000 0.358 221 H C -3.299 171.780 175.328 -0.416 0.000 1.129 221 H CA -2.511 53.175 56.048 -0.603 0.000 1.230 221 H CB 1.090 30.308 29.762 -0.905 0.000 1.827 221 H HN -0.189 nan 8.280 nan 0.000 0.530 222 P HA -0.010 nan 4.420 nan 0.000 0.271 222 P C 0.344 177.477 177.300 -0.280 0.000 1.233 222 P CA -0.212 62.731 63.100 -0.262 0.000 0.789 222 P CB 1.426 33.022 31.700 -0.173 0.000 0.951 223 E N 0.232 120.282 120.200 -0.250 0.000 2.333 223 E HA -0.188 4.150 4.350 -0.020 0.000 0.198 223 E C 0.496 176.923 176.600 -0.289 0.000 1.007 223 E CA 0.979 57.252 56.400 -0.213 0.000 0.845 223 E CB -0.030 29.588 29.700 -0.136 0.000 0.766 223 E HN 0.454 nan 8.360 nan 0.000 0.507 224 D N -0.208 119.983 120.400 -0.347 0.000 2.427 224 D HA 0.042 4.670 4.640 -0.020 0.000 0.224 224 D C -0.293 175.496 176.300 -0.852 0.000 1.157 224 D CA -0.072 53.607 54.000 -0.534 0.000 0.828 224 D CB -0.038 40.617 40.800 -0.241 0.000 0.974 224 D HN 0.015 nan 8.370 nan 0.000 0.498 225 E N 0.021 119.750 120.200 -0.785 0.000 2.176 225 E HA 0.347 4.685 4.350 -0.020 0.000 0.267 225 E C -1.194 174.913 176.600 -0.822 0.000 0.893 225 E CA -0.795 55.218 56.400 -0.644 0.000 0.761 225 E CB 0.949 30.497 29.700 -0.253 0.000 1.133 225 E HN -0.046 nan 8.360 nan 0.000 0.409 226 F N 3.925 123.659 119.950 -0.361 0.000 2.388 226 F HA 0.302 4.817 4.527 -0.020 0.000 0.358 226 F C -0.392 175.222 175.800 -0.310 0.000 1.122 226 F CA -0.928 56.774 58.000 -0.496 0.000 1.056 226 F CB 0.547 38.871 39.000 -1.127 0.000 1.155 226 F HN 0.275 nan 8.300 nan 0.000 0.461 227 L N 5.361 126.476 121.223 -0.180 0.000 2.278 227 L HA 0.347 4.675 4.340 -0.020 0.000 0.287 227 L C 0.529 177.559 176.870 0.266 0.000 1.072 227 L CA -0.584 54.144 54.840 -0.187 0.000 0.819 227 L CB 0.065 41.444 42.059 -1.134 0.000 1.176 227 L HN 0.507 nan 8.230 nan 0.000 0.435 228 I N 0.301 121.148 120.570 0.462 0.000 3.141 228 I HA -0.054 4.104 4.170 -0.020 0.000 0.295 228 I C 1.016 177.329 176.117 0.326 0.000 1.252 228 I CA 0.185 61.737 61.300 0.420 0.000 1.406 228 I CB 0.462 38.651 38.000 0.315 0.000 1.333 228 I HN 0.554 nan 8.210 nan 0.000 0.594 229 N N 1.785 120.531 118.700 0.076 0.000 2.512 229 N HA -0.080 4.648 4.740 -0.020 0.000 0.183 229 N C -0.152 175.052 175.510 -0.510 0.000 1.073 229 N CA 0.954 53.808 53.050 -0.327 0.000 0.911 229 N CB -0.364 37.506 38.487 -1.029 0.000 0.964 229 N HN 0.678 nan 8.380 nan 0.000 0.447 230 H N 0.264 119.210 119.070 -0.206 0.000 2.328 230 H HA 0.267 4.810 4.556 -0.021 0.000 0.230 230 H C -2.135 173.118 175.328 -0.126 0.000 1.481 230 H CA -1.587 54.372 56.048 -0.149 0.000 1.306 230 H CB 0.600 30.243 29.762 -0.198 0.000 1.531 230 H HN 0.161 nan 8.280 nan 0.000 0.533 231 P HA 0.227 nan 4.420 nan 0.000 0.274 231 P C -0.373 176.879 177.300 -0.081 0.000 1.237 231 P CA -0.497 62.296 63.100 -0.511 0.000 0.793 231 P CB 1.462 32.178 31.700 -1.639 0.000 0.977 232 A N 2.346 125.146 122.820 -0.034 0.000 2.290 232 A HA 0.480 4.788 4.320 -0.020 0.000 0.310 232 A C -1.324 176.304 177.584 0.073 0.000 1.202 232 A CA -0.357 51.776 52.037 0.160 0.000 0.837 232 A CB 0.060 19.175 19.000 0.192 0.000 1.139 232 A HN 0.592 nan 8.150 nan 0.000 0.509 233 Y N 2.417 122.729 120.300 0.021 0.000 2.331 233 Y HA 0.498 5.035 4.550 -0.021 0.000 0.326 233 Y C -0.147 175.765 175.900 0.021 0.000 1.020 233 Y CA -0.813 57.146 58.100 -0.236 0.000 1.136 233 Y CB 1.866 39.842 38.460 -0.807 0.000 1.157 233 Y HN 0.537 nan 8.280 nan 0.000 0.444 234 S N 5.720 121.166 115.700 -0.423 0.000 2.464 234 S HA 0.114 4.571 4.470 -0.020 0.000 0.313 234 S C 1.070 175.252 174.600 -0.697 0.000 1.078 234 S CA -0.329 57.676 58.200 -0.324 0.000 1.096 234 S CB 0.537 63.778 63.200 0.068 0.000 1.032 234 S HN 0.994 nan 8.310 nan 0.000 0.498 235 Q N 4.250 123.573 119.800 -0.794 0.000 2.248 235 Q HA -0.153 4.175 4.340 -0.020 0.000 0.208 235 Q C 1.646 177.536 176.000 -0.183 0.000 0.984 235 Q CA 1.607 57.090 55.803 -0.534 0.000 0.875 235 Q CB 0.063 28.733 28.738 -0.113 0.000 0.910 235 Q HN 0.697 nan 8.270 nan 0.000 0.433 236 K N -0.729 119.593 120.400 -0.130 0.000 2.031 236 K HA -0.014 4.294 4.320 -0.020 0.000 0.205 236 K C 1.647 178.220 176.600 -0.044 0.000 1.049 236 K CA 1.058 57.312 56.287 -0.055 0.000 0.939 236 K CB 0.056 32.531 32.500 -0.042 0.000 0.717 236 K HN 0.189 nan 8.250 nan 0.000 0.438 237 A N 0.235 123.027 122.820 -0.047 0.000 2.275 237 A HA 0.217 4.525 4.320 -0.020 0.000 0.212 237 A C 1.186 178.746 177.584 -0.039 0.000 1.201 237 A CA 0.636 52.668 52.037 -0.009 0.000 0.843 237 A CB -0.237 18.811 19.000 0.079 0.000 0.873 237 A HN 0.418 nan 8.150 nan 0.000 0.492 238 G N -0.422 108.332 108.800 -0.077 0.000 2.233 238 G HA2 -0.316 3.632 3.960 -0.020 0.000 0.270 238 G HA3 -0.316 3.632 3.960 -0.020 0.000 0.270 238 G C 0.328 175.194 174.900 -0.057 0.000 1.011 238 G CA 0.792 45.871 45.100 -0.035 0.000 0.762 238 G HN 0.712 nan 8.290 nan 0.000 0.511 239 R N -0.261 120.169 120.500 -0.117 0.000 2.312 239 R HA 0.713 5.040 4.340 -0.020 0.000 0.311 239 R C -0.289 175.918 176.300 -0.155 0.000 1.004 239 R CA -0.930 55.051 56.100 -0.198 0.000 0.902 239 R CB 0.673 30.764 30.300 -0.348 0.000 1.073 239 R HN 0.290 nan 8.270 nan 0.000 0.457 240 L N 5.513 126.606 121.223 -0.218 0.000 2.345 240 L HA 0.484 4.812 4.340 -0.020 0.000 0.274 240 L C -1.290 175.426 176.870 -0.256 0.000 0.999 240 L CA -0.945 53.732 54.840 -0.273 0.000 0.849 240 L CB 1.567 43.322 42.059 -0.507 0.000 1.220 240 L HN 0.429 nan 8.230 nan 0.000 0.422 241 V N 4.360 124.135 119.914 -0.231 0.000 2.333 241 V HA 0.293 4.400 4.120 -0.020 0.000 0.274 241 V C -0.664 175.416 176.094 -0.022 0.000 1.028 241 V CA -0.439 61.786 62.300 -0.125 0.000 0.851 241 V CB 1.190 32.928 31.823 -0.143 0.000 1.000 241 V HN 0.642 nan 8.190 nan 0.000 0.456 242 W N 8.154 129.419 121.300 -0.059 0.000 2.336 242 W HA 0.507 5.155 4.660 -0.021 0.000 0.315 242 W C -2.837 173.704 176.519 0.037 0.000 1.016 242 W CA -2.687 54.644 57.345 -0.023 0.000 1.318 242 W CB 2.249 31.678 29.460 -0.053 0.000 1.247 242 W HN 0.423 nan 8.180 nan 0.000 0.414 243 P HA 0.343 nan 4.420 nan 0.000 0.279 243 P C -0.108 177.363 177.300 0.285 0.000 1.276 243 P CA 0.251 63.509 63.100 0.263 0.000 0.801 243 P CB 1.374 33.193 31.700 0.200 0.000 1.127 244 T N -3.230 111.443 114.554 0.198 0.000 2.910 244 T HA 0.334 4.671 4.350 -0.020 0.000 0.287 244 T C 0.593 175.479 174.700 0.310 0.000 1.050 244 T CA -0.275 61.949 62.100 0.207 0.000 1.011 244 T CB 0.123 69.036 68.868 0.076 0.000 1.195 244 T HN 0.114 nan 8.240 nan 0.000 0.540 245 Y N 1.037 121.370 120.300 0.055 0.000 2.315 245 Y HA -0.040 4.498 4.550 -0.021 0.000 0.288 245 Y C 3.045 178.943 175.900 -0.003 0.000 1.154 245 Y CA 1.697 59.805 58.100 0.013 0.000 1.229 245 Y CB -1.195 37.227 38.460 -0.064 0.000 0.980 245 Y HN 0.915 nan 8.280 nan 0.000 0.540 246 T N -4.799 109.848 114.554 0.154 0.000 3.081 246 T HA 0.401 4.739 4.350 -0.020 0.000 0.250 246 T C 1.822 176.562 174.700 0.066 0.000 1.100 246 T CA 0.690 62.836 62.100 0.076 0.000 1.038 246 T CB 0.031 68.918 68.868 0.031 0.000 0.962 246 T HN 0.412 nan 8.240 nan 0.000 0.516 247 G N 1.395 110.242 108.800 0.079 0.000 2.213 247 G HA2 -0.238 3.710 3.960 -0.020 0.000 0.226 247 G HA3 -0.238 3.710 3.960 -0.020 0.000 0.226 247 G C 0.023 174.935 174.900 0.020 0.000 0.992 247 G CA 0.010 45.147 45.100 0.061 0.000 0.632 247 G HN 0.803 nan 8.290 nan 0.000 0.511 248 K N 1.032 121.426 120.400 -0.009 0.000 2.489 248 K HA 0.411 4.718 4.320 -0.020 0.000 0.278 248 K C 0.072 176.613 176.600 -0.099 0.000 1.000 248 K CA 0.104 56.341 56.287 -0.083 0.000 1.012 248 K CB 0.015 32.442 32.500 -0.122 0.000 0.903 248 K HN 0.332 nan 8.250 nan 0.000 0.485 249 I N 4.112 124.599 120.570 -0.138 0.000 2.441 249 I HA 0.186 4.344 4.170 -0.020 0.000 0.295 249 I C -0.261 175.748 176.117 -0.180 0.000 0.994 249 I CA -0.912 60.337 61.300 -0.085 0.000 1.144 249 I CB 1.567 39.556 38.000 -0.018 0.000 1.314 249 I HN 0.553 nan 8.210 nan 0.000 0.445 250 H N 5.963 125.093 119.070 0.099 0.000 2.638 250 H HA 0.359 4.903 4.556 -0.020 0.000 0.303 250 H C -0.861 174.520 175.328 0.087 0.000 1.034 250 H CA -0.449 55.678 56.048 0.132 0.000 1.225 250 H CB 1.312 31.213 29.762 0.232 0.000 1.394 250 H HN 0.519 nan 8.280 nan 0.000 0.477 251 Q N 2.855 122.718 119.800 0.105 0.000 2.241 251 Q HA 0.426 4.754 4.340 -0.020 0.000 0.254 251 Q C -0.505 175.437 176.000 -0.098 0.000 0.917 251 Q CA -0.901 54.881 55.803 -0.036 0.000 0.919 251 Q CB 2.098 30.779 28.738 -0.095 0.000 1.237 251 Q HN 0.429 nan 8.270 nan 0.000 0.434 252 I N 1.856 122.281 120.570 -0.242 0.000 2.439 252 I HA 0.086 4.243 4.170 -0.020 0.000 0.283 252 I C -0.661 175.199 176.117 -0.428 0.000 1.023 252 I CA -0.587 60.440 61.300 -0.455 0.000 1.100 252 I CB 1.618 39.213 38.000 -0.676 0.000 1.238 252 I HN 0.474 nan 8.210 nan 0.000 0.445 253 D N 6.284 126.458 120.400 -0.378 0.000 2.343 253 D HA 0.213 4.840 4.640 -0.020 0.000 0.255 253 D C 0.190 176.281 176.300 -0.348 0.000 1.187 253 D CA 0.108 53.934 54.000 -0.290 0.000 0.875 253 D CB 0.988 41.666 40.800 -0.202 0.000 1.136 253 D HN 0.248 nan 8.370 nan 0.000 0.469 254 L N 3.242 124.290 121.223 -0.293 0.000 2.858 254 L HA 0.089 4.417 4.340 -0.020 0.000 0.251 254 L C 2.187 178.977 176.870 -0.132 0.000 1.149 254 L CA 0.343 54.995 54.840 -0.313 0.000 0.955 254 L CB -0.997 40.825 42.059 -0.394 0.000 1.289 254 L HN 0.611 nan 8.230 nan 0.000 0.542 255 S N -0.530 115.113 115.700 -0.096 0.000 2.420 255 S HA -0.171 4.286 4.470 -0.020 0.000 0.237 255 S C 1.752 176.338 174.600 -0.024 0.000 1.023 255 S CA 1.456 59.632 58.200 -0.041 0.000 0.991 255 S CB -0.510 62.665 63.200 -0.041 0.000 0.792 255 S HN 0.510 nan 8.310 nan 0.000 0.488 256 S N -0.079 115.595 115.700 -0.043 0.000 2.631 256 S HA 0.508 4.965 4.470 -0.020 0.000 0.217 256 S C 1.559 176.165 174.600 0.009 0.000 0.958 256 S CA 0.262 58.450 58.200 -0.020 0.000 0.920 256 S CB -0.431 62.749 63.200 -0.033 0.000 0.776 256 S HN 1.427 nan 8.310 nan 0.000 0.517 257 G N 0.720 109.537 108.800 0.028 0.000 2.179 257 G HA2 -0.194 3.754 3.960 -0.020 0.000 0.260 257 G HA3 -0.194 3.754 3.960 -0.020 0.000 0.260 257 G C -0.438 174.564 174.900 0.171 0.000 0.977 257 G CA 0.337 45.500 45.100 0.105 0.000 0.641 257 G HN 0.577 nan 8.290 nan 0.000 0.533 258 D N 0.014 120.450 120.400 0.060 0.000 2.819 258 D HA 0.618 5.246 4.640 -0.020 0.000 0.232 258 D C 0.528 176.729 176.300 -0.166 0.000 1.160 258 D CA 0.362 54.406 54.000 0.073 0.000 0.858 258 D CB 1.600 42.434 40.800 0.056 0.000 1.610 258 D HN 0.625 nan 8.370 nan 0.000 0.481 259 A N 1.786 124.452 122.820 -0.257 0.000 2.547 259 A HA 0.246 4.553 4.320 -0.020 0.000 0.233 259 A C 0.276 177.578 177.584 -0.469 0.000 1.067 259 A CA 0.517 52.214 52.037 -0.568 0.000 0.763 259 A CB 0.272 18.935 19.000 -0.562 0.000 1.007 259 A HN 0.506 nan 8.150 nan 0.000 0.506 260 K N 2.208 122.203 120.400 -0.675 0.000 2.767 260 K HA 0.331 4.639 4.320 -0.020 0.000 0.286 260 K C -1.769 174.554 176.600 -0.462 0.000 1.177 260 K CA -0.304 55.746 56.287 -0.395 0.000 1.078 260 K CB 0.280 32.645 32.500 -0.224 0.000 1.358 260 K HN 0.480 nan 8.250 nan 0.000 0.531 261 F N 4.010 123.885 119.950 -0.124 0.000 2.541 261 F HA 0.149 4.663 4.527 -0.021 0.000 0.378 261 F C 0.608 176.374 175.800 -0.057 0.000 1.068 261 F CA -0.353 57.583 58.000 -0.107 0.000 1.199 261 F CB 0.258 39.214 39.000 -0.073 0.000 1.091 261 F HN 0.254 nan 8.300 nan 0.000 0.555 262 L N 4.822 126.082 121.223 0.062 0.000 2.488 262 L HA 0.447 4.775 4.340 -0.020 0.000 0.249 262 L C -1.928 174.981 176.870 0.065 0.000 1.151 262 L CA -1.996 52.864 54.840 0.032 0.000 0.806 262 L CB -0.386 41.659 42.059 -0.022 0.000 1.261 262 L HN 0.362 nan 8.230 nan 0.000 0.484 263 P HA 0.200 nan 4.420 nan 0.000 0.265 263 P C -0.964 176.340 177.300 0.006 0.000 1.222 263 P CA -0.253 62.859 63.100 0.021 0.000 0.767 263 P CB 0.414 32.115 31.700 0.002 0.000 0.801 264 A N 3.617 126.440 122.820 0.005 0.000 2.531 264 A HA 0.290 4.598 4.320 -0.020 0.000 0.236 264 A C 0.146 177.683 177.584 -0.078 0.000 1.062 264 A CA 0.270 52.267 52.037 -0.067 0.000 0.760 264 A CB 0.048 18.971 19.000 -0.128 0.000 0.995 264 A HN 0.401 nan 8.150 nan 0.000 0.501 265 V N 1.655 121.510 119.914 -0.098 0.000 2.914 265 V HA 0.435 4.543 4.120 -0.020 0.000 0.314 265 V C -0.376 175.668 176.094 -0.084 0.000 1.084 265 V CA -0.609 61.646 62.300 -0.075 0.000 0.963 265 V CB 2.081 33.871 31.823 -0.055 0.000 1.025 265 V HN 0.971 nan 8.190 nan 0.000 0.432 266 E N 1.614 121.773 120.200 -0.069 0.000 2.073 266 E HA 0.616 4.954 4.350 -0.020 0.000 0.269 266 E C 0.699 177.267 176.600 -0.054 0.000 0.917 266 E CA 0.175 56.539 56.400 -0.061 0.000 0.757 266 E CB 1.397 31.062 29.700 -0.058 0.000 1.111 266 E HN 0.748 nan 8.360 nan 0.000 0.410 267 A N 5.155 127.951 122.820 -0.039 0.000 1.933 267 A HA -0.025 4.282 4.320 -0.020 0.000 0.218 267 A C 0.678 178.229 177.584 -0.055 0.000 1.175 267 A CA 0.865 52.879 52.037 -0.039 0.000 0.628 267 A CB -0.218 18.779 19.000 -0.005 0.000 0.814 267 A HN 0.575 nan 8.150 nan 0.000 0.444 268 L N 0.670 121.867 121.223 -0.043 0.000 2.325 268 L HA 0.328 4.655 4.340 -0.020 0.000 0.279 268 L C 0.982 177.796 176.870 -0.094 0.000 1.054 268 L CA -0.574 54.224 54.840 -0.070 0.000 0.804 268 L CB 1.561 43.617 42.059 -0.005 0.000 1.200 268 L HN 0.372 nan 8.230 nan 0.000 0.436 269 T N -2.219 112.246 114.554 -0.149 0.000 2.766 269 T HA 0.100 4.438 4.350 -0.020 0.000 0.295 269 T C 1.008 175.647 174.700 -0.102 0.000 1.024 269 T CA -0.684 61.337 62.100 -0.133 0.000 1.018 269 T CB 0.981 69.746 68.868 -0.171 0.000 1.002 269 T HN 0.543 nan 8.240 nan 0.000 0.532 270 E N 0.727 120.878 120.200 -0.081 0.000 2.077 270 E HA -0.114 4.224 4.350 -0.020 0.000 0.193 270 E C 2.496 179.063 176.600 -0.056 0.000 0.989 270 E CA 1.547 57.913 56.400 -0.056 0.000 0.800 270 E CB -1.096 28.575 29.700 -0.048 0.000 0.746 270 E HN 0.813 nan 8.360 nan 0.000 0.452 271 A N 1.865 124.636 122.820 -0.082 0.000 1.851 271 A HA -0.254 4.054 4.320 -0.020 0.000 0.216 271 A C 2.117 179.653 177.584 -0.080 0.000 1.195 271 A CA 1.865 53.855 52.037 -0.079 0.000 0.622 271 A CB -0.629 18.305 19.000 -0.110 0.000 0.831 271 A HN 0.258 nan 8.150 nan 0.000 0.444 272 E N -0.407 119.682 120.200 -0.185 0.000 2.033 272 E HA -0.240 4.098 4.350 -0.020 0.000 0.199 272 E C 2.304 178.958 176.600 0.090 0.000 1.011 272 E CA 1.404 57.659 56.400 -0.242 0.000 0.815 272 E CB -0.329 29.038 29.700 -0.554 0.000 0.755 272 E HN 0.500 nan 8.360 nan 0.000 0.451 273 R N 0.515 121.041 120.500 0.044 0.000 2.119 273 R HA -0.203 4.125 4.340 -0.020 0.000 0.246 273 R C 2.423 178.774 176.300 0.085 0.000 1.146 273 R CA 1.306 57.456 56.100 0.082 0.000 0.962 273 R CB -0.564 29.753 30.300 0.028 0.000 0.863 273 R HN 0.175 nan 8.270 nan 0.000 0.442 274 A N 1.503 124.357 122.820 0.056 0.000 1.902 274 A HA -0.153 4.155 4.320 -0.020 0.000 0.217 274 A C 1.336 178.969 177.584 0.083 0.000 1.181 274 A CA 1.510 53.577 52.037 0.050 0.000 0.623 274 A CB -0.227 18.788 19.000 0.025 0.000 0.818 274 A HN 0.159 nan 8.150 nan 0.000 0.443 275 D N -0.610 119.876 120.400 0.145 0.000 2.400 275 D HA 0.289 4.916 4.640 -0.020 0.000 0.243 275 D C 1.189 177.598 176.300 0.183 0.000 1.184 275 D CA 0.962 55.075 54.000 0.187 0.000 0.853 275 D CB -0.389 40.575 40.800 0.274 0.000 0.944 275 D HN 0.604 nan 8.370 nan 0.000 0.501 276 G N 0.503 109.382 108.800 0.131 0.000 2.143 276 G HA2 -0.278 3.670 3.960 -0.020 0.000 0.248 276 G HA3 -0.278 3.670 3.960 -0.020 0.000 0.248 276 G C -0.135 174.769 174.900 0.007 0.000 0.991 276 G CA -0.370 44.753 45.100 0.039 0.000 0.689 276 G HN 0.213 nan 8.290 nan 0.000 0.522 277 W N 0.204 121.478 121.300 -0.043 0.000 2.238 277 W HA 0.762 5.409 4.660 -0.021 0.000 0.321 277 W C 1.021 177.525 176.519 -0.026 0.000 1.293 277 W CA -0.222 57.095 57.345 -0.046 0.000 1.204 277 W CB 0.599 30.013 29.460 -0.075 0.000 1.167 277 W HN 0.226 nan 8.180 nan 0.000 0.553 278 R N 3.154 123.751 120.500 0.162 0.000 2.629 278 R HA 0.323 4.651 4.340 -0.020 0.000 0.266 278 R C -2.641 173.726 176.300 0.111 0.000 1.051 278 R CA -1.958 54.207 56.100 0.108 0.000 0.895 278 R CB 2.176 32.498 30.300 0.037 0.000 1.246 278 R HN 0.129 nan 8.270 nan 0.000 0.459 279 P HA 0.269 nan 4.420 nan 0.000 0.274 279 P C -0.660 176.686 177.300 0.077 0.000 1.237 279 P CA -0.222 62.945 63.100 0.113 0.000 0.793 279 P CB 1.257 33.026 31.700 0.115 0.000 0.977 280 G N -0.766 108.086 108.800 0.087 0.000 2.716 280 G HA2 0.588 4.535 3.960 -0.020 0.000 0.299 280 G HA3 0.588 4.535 3.960 -0.020 0.000 0.299 280 G C -0.778 174.173 174.900 0.085 0.000 1.450 280 G CA 0.018 45.158 45.100 0.068 0.000 0.968 280 G HN 0.809 nan 8.290 nan 0.000 0.566 281 G N 0.133 108.986 108.800 0.088 0.000 2.403 281 G HA2 0.194 4.141 3.960 -0.020 0.000 0.223 281 G HA3 0.194 4.141 3.960 -0.020 0.000 0.223 281 G C 0.115 175.132 174.900 0.196 0.000 1.287 281 G CA 0.300 45.478 45.100 0.131 0.000 0.982 281 G HN 0.914 nan 8.290 nan 0.000 0.471 282 W N 0.189 121.429 121.300 -0.101 0.000 3.695 282 W HA 0.312 4.959 4.660 -0.022 0.000 0.238 282 W C 0.536 176.780 176.519 -0.460 0.000 1.486 282 W CA 0.491 57.667 57.345 -0.281 0.000 2.366 282 W CB 0.285 29.611 29.460 -0.223 0.000 1.392 282 W HN 0.417 nan 8.180 nan 0.000 0.556 283 Q N 2.495 122.183 119.800 -0.187 0.000 2.837 283 Q HA -0.000 4.327 4.340 -0.020 0.000 0.235 283 Q C 1.035 177.068 176.000 0.055 0.000 1.348 283 Q CA 0.105 55.849 55.803 -0.099 0.000 0.990 283 Q CB 0.740 29.532 28.738 0.090 0.000 1.570 283 Q HN 0.427 nan 8.270 nan 0.000 0.575 284 Q N -0.148 119.684 119.800 0.053 0.000 2.167 284 Q HA -0.063 4.265 4.340 -0.020 0.000 0.202 284 Q C 0.763 176.850 176.000 0.145 0.000 0.970 284 Q CA 0.781 56.649 55.803 0.108 0.000 0.855 284 Q CB 0.162 28.963 28.738 0.106 0.000 0.911 284 Q HN 0.387 nan 8.270 nan 0.000 0.438 285 V N -2.527 117.481 119.914 0.156 0.000 2.815 285 V HA 0.896 5.004 4.120 -0.020 0.000 0.314 285 V C -0.606 175.622 176.094 0.224 0.000 1.064 285 V CA -1.118 61.295 62.300 0.188 0.000 0.952 285 V CB 1.659 33.580 31.823 0.163 0.000 1.020 285 V HN 0.053 nan 8.190 nan 0.000 0.439 286 A N 2.095 125.090 122.820 0.291 0.000 2.515 286 A HA 0.843 5.151 4.320 -0.020 0.000 0.298 286 A C -1.846 176.027 177.584 0.482 0.000 1.059 286 A CA -0.609 51.618 52.037 0.318 0.000 0.698 286 A CB 1.933 21.061 19.000 0.213 0.000 1.289 286 A HN 1.496 nan 8.150 nan 0.000 0.404 287 Y N 1.215 121.675 120.300 0.267 0.000 2.354 287 Y HA 0.553 5.090 4.550 -0.021 0.000 0.330 287 Y C -0.755 175.298 175.900 0.255 0.000 1.011 287 Y CA -0.702 57.561 58.100 0.271 0.000 1.099 287 Y CB 1.324 39.867 38.460 0.139 0.000 1.179 287 Y HN 0.888 nan 8.280 nan 0.000 0.442 288 H N 5.832 124.745 119.070 -0.262 0.000 2.723 288 H HA 0.337 4.881 4.556 -0.021 0.000 0.294 288 H C 1.264 176.125 175.328 -0.778 0.000 1.079 288 H CA 0.253 56.105 56.048 -0.327 0.000 1.411 288 H CB 0.864 30.621 29.762 -0.008 0.000 1.439 288 H HN 0.881 nan 8.280 nan 0.000 0.474 289 R N 3.865 123.789 120.500 -0.960 0.000 2.070 289 R HA -0.150 4.178 4.340 -0.020 0.000 0.232 289 R C 1.947 177.994 176.300 -0.422 0.000 1.138 289 R CA 1.653 57.363 56.100 -0.651 0.000 0.936 289 R CB -0.403 29.701 30.300 -0.328 0.000 0.839 289 R HN 0.716 nan 8.270 nan 0.000 0.429 290 A N 1.142 123.669 122.820 -0.488 0.000 1.859 290 A HA -0.175 4.133 4.320 -0.020 0.000 0.217 290 A C 2.219 179.826 177.584 0.038 0.000 1.198 290 A CA 1.681 53.629 52.037 -0.149 0.000 0.629 290 A CB -0.805 18.174 19.000 -0.035 0.000 0.830 290 A HN 0.406 nan 8.150 nan 0.000 0.446 291 L N -1.014 120.398 121.223 0.315 0.000 2.465 291 L HA -0.051 4.277 4.340 -0.020 0.000 0.224 291 L C 0.655 177.591 176.870 0.109 0.000 1.145 291 L CA 0.734 55.715 54.840 0.235 0.000 0.834 291 L CB -0.694 41.519 42.059 0.256 0.000 0.944 291 L HN 0.618 nan 8.230 nan 0.000 0.451 292 D N 0.973 121.378 120.400 0.009 0.000 2.803 292 D HA -0.212 4.415 4.640 -0.020 0.000 0.233 292 D C 0.118 176.509 176.300 0.153 0.000 1.182 292 D CA 0.602 54.637 54.000 0.057 0.000 0.726 292 D CB -0.152 40.727 40.800 0.132 0.000 0.987 292 D HN 0.312 nan 8.370 nan 0.000 0.412 293 R N 0.574 121.130 120.500 0.093 0.000 2.888 293 R HA 0.810 5.138 4.340 -0.020 0.000 0.266 293 R C -0.264 176.145 176.300 0.181 0.000 1.020 293 R CA -1.160 54.983 56.100 0.070 0.000 0.963 293 R CB 1.410 31.654 30.300 -0.094 0.000 1.197 293 R HN 0.141 nan 8.270 nan 0.000 0.481 294 I N 1.496 122.037 120.570 -0.048 0.000 2.465 294 I HA 0.355 4.513 4.170 -0.020 0.000 0.291 294 I C -1.263 174.709 176.117 -0.242 0.000 1.014 294 I CA -0.779 60.554 61.300 0.055 0.000 1.093 294 I CB 1.493 39.533 38.000 0.067 0.000 1.267 294 I HN 0.392 nan 8.210 nan 0.000 0.431 295 Y N 6.224 126.601 120.300 0.128 0.000 2.364 295 Y HA 0.701 5.239 4.550 -0.020 0.000 0.340 295 Y C -0.564 175.396 175.900 0.100 0.000 0.975 295 Y CA -0.924 57.233 58.100 0.095 0.000 1.089 295 Y CB 1.813 40.337 38.460 0.108 0.000 1.192 295 Y HN 0.348 nan 8.280 nan 0.000 0.454 296 L N 3.719 125.054 121.223 0.186 0.000 2.436 296 L HA 0.547 4.875 4.340 -0.020 0.000 0.268 296 L C -1.578 175.394 176.870 0.170 0.000 0.974 296 L CA -0.541 54.396 54.840 0.162 0.000 0.826 296 L CB 1.690 43.817 42.059 0.113 0.000 1.291 296 L HN 0.648 nan 8.230 nan 0.000 0.406 297 L N 5.796 127.122 121.223 0.172 0.000 2.361 297 L HA 0.560 4.888 4.340 -0.020 0.000 0.278 297 L C -0.341 176.645 176.870 0.193 0.000 1.113 297 L CA -0.244 54.704 54.840 0.180 0.000 0.849 297 L CB 0.913 43.064 42.059 0.152 0.000 1.155 297 L HN 0.614 nan 8.230 nan 0.000 0.452 298 V N 0.268 120.338 119.914 0.261 0.000 3.181 298 V HA 0.802 4.910 4.120 -0.020 0.000 0.308 298 V C -1.081 175.224 176.094 0.352 0.000 1.214 298 V CA -0.678 61.799 62.300 0.295 0.000 1.053 298 V CB 2.443 34.474 31.823 0.347 0.000 1.069 298 V HN 0.704 nan 8.190 nan 0.000 0.441 299 D N -0.651 119.854 120.400 0.175 0.000 2.808 299 D HA 0.220 4.848 4.640 -0.020 0.000 0.294 299 D C -1.515 174.443 176.300 -0.571 0.000 1.278 299 D CA -0.477 53.382 54.000 -0.234 0.000 0.756 299 D CB 1.986 42.786 40.800 0.000 0.000 1.271 299 D HN 0.814 nan 8.370 nan 0.000 0.425 300 Q N 0.873 120.125 119.800 -0.914 0.000 2.267 300 Q HA 0.560 4.888 4.340 -0.020 0.000 0.255 300 Q C -0.081 175.734 176.000 -0.309 0.000 0.923 300 Q CA -0.130 55.247 55.803 -0.710 0.000 0.925 300 Q CB 1.664 29.945 28.738 -0.761 0.000 1.195 300 Q HN 0.368 nan 8.270 nan 0.000 0.417 301 R N 0.370 120.759 120.500 -0.185 0.000 2.687 301 R HA 0.244 4.572 4.340 -0.020 0.000 0.265 301 R C -1.724 174.548 176.300 -0.046 0.000 1.048 301 R CA -0.931 55.116 56.100 -0.087 0.000 0.884 301 R CB 0.675 30.942 30.300 -0.054 0.000 1.258 301 R HN 0.574 nan 8.270 nan 0.000 0.469 302 D N 0.624 121.020 120.400 -0.006 0.000 2.400 302 D HA -0.066 4.562 4.640 -0.020 0.000 0.238 302 D C 0.895 177.190 176.300 -0.008 0.000 1.157 302 D CA 0.175 54.187 54.000 0.019 0.000 0.889 302 D CB 1.116 41.962 40.800 0.076 0.000 1.199 302 D HN 0.622 nan 8.370 nan 0.000 0.436 303 E N 1.118 121.271 120.200 -0.079 0.000 2.515 303 E HA -0.117 4.221 4.350 -0.020 0.000 0.201 303 E C 0.378 176.689 176.600 -0.482 0.000 1.071 303 E CA 0.651 56.878 56.400 -0.290 0.000 0.880 303 E CB -0.163 29.289 29.700 -0.413 0.000 0.828 303 E HN 0.629 nan 8.360 nan 0.000 0.540 304 W N 0.496 121.873 121.300 0.129 0.000 2.818 304 W HA 0.325 4.972 4.660 -0.021 0.000 0.403 304 W C 0.556 177.226 176.519 0.251 0.000 0.991 304 W CA -0.848 56.621 57.345 0.207 0.000 1.925 304 W CB 0.916 30.464 29.460 0.146 0.000 1.166 304 W HN -0.158 nan 8.180 nan 0.000 0.605 305 R N 1.305 121.979 120.500 0.291 0.000 2.831 305 R HA 0.067 4.395 4.340 -0.020 0.000 0.337 305 R C 1.130 177.486 176.300 0.093 0.000 1.200 305 R CA -0.045 56.150 56.100 0.159 0.000 1.088 305 R CB -0.538 29.819 30.300 0.095 0.000 1.397 305 R HN 0.416 nan 8.270 nan 0.000 0.581 306 H N -0.427 118.622 119.070 -0.035 0.000 2.567 306 H HA 0.069 4.612 4.556 -0.020 0.000 0.276 306 H C 0.307 175.607 175.328 -0.048 0.000 1.016 306 H CA 0.386 56.349 56.048 -0.142 0.000 1.186 306 H CB 0.193 29.675 29.762 -0.467 0.000 1.351 306 H HN 0.092 nan 8.280 nan 0.000 0.605 307 K N 1.095 121.368 120.400 -0.212 0.000 2.402 307 K HA 0.083 4.391 4.320 -0.020 0.000 0.204 307 K C 0.398 177.011 176.600 0.023 0.000 1.056 307 K CA 0.273 56.520 56.287 -0.067 0.000 1.069 307 K CB 1.103 33.559 32.500 -0.074 0.000 0.888 307 K HN 0.331 nan 8.250 nan 0.000 0.546 308 T N -1.131 113.431 114.554 0.013 0.000 2.849 308 T HA 0.526 4.863 4.350 -0.020 0.000 0.284 308 T C 0.586 175.315 174.700 0.047 0.000 1.004 308 T CA -0.884 61.233 62.100 0.029 0.000 1.021 308 T CB 1.525 70.407 68.868 0.022 0.000 1.013 308 T HN 0.097 nan 8.240 nan 0.000 0.527 309 A N 1.717 124.564 122.820 0.046 0.000 2.448 309 A HA 0.541 4.849 4.320 -0.020 0.000 0.239 309 A C 0.507 178.124 177.584 0.056 0.000 1.080 309 A CA -0.557 51.514 52.037 0.057 0.000 0.779 309 A CB -0.263 18.766 19.000 0.049 0.000 1.026 309 A HN 0.893 nan 8.150 nan 0.000 0.499 310 S N -0.520 115.222 115.700 0.071 0.000 2.566 310 S HA 0.537 4.995 4.470 -0.020 0.000 0.298 310 S C 0.482 175.117 174.600 0.059 0.000 1.083 310 S CA -0.734 57.522 58.200 0.094 0.000 0.978 310 S CB 1.849 65.135 63.200 0.143 0.000 1.073 310 S HN 0.640 nan 8.310 nan 0.000 0.491 311 R N -0.090 120.433 120.500 0.038 0.000 2.397 311 R HA 0.322 4.650 4.340 -0.020 0.000 0.241 311 R C -0.930 175.080 176.300 -0.483 0.000 0.914 311 R CA 0.373 56.327 56.100 -0.244 0.000 1.071 311 R CB 0.245 30.296 30.300 -0.416 0.000 1.116 311 R HN 0.434 nan 8.270 nan 0.000 0.524 312 F N -0.729 119.310 119.950 0.149 0.000 2.577 312 F HA 0.508 5.022 4.527 -0.020 0.000 0.318 312 F C -0.239 175.671 175.800 0.184 0.000 1.065 312 F CA -1.347 56.778 58.000 0.208 0.000 0.929 312 F CB 1.790 40.994 39.000 0.340 0.000 1.237 312 F HN -0.443 nan 8.300 nan 0.000 0.468 313 V N 2.751 122.877 119.914 0.353 0.000 2.569 313 V HA 0.570 4.678 4.120 -0.020 0.000 0.301 313 V C -0.837 175.314 176.094 0.095 0.000 1.044 313 V CA -0.882 61.562 62.300 0.240 0.000 0.874 313 V CB 1.895 33.879 31.823 0.269 0.000 1.002 313 V HN 0.660 nan 8.190 nan 0.000 0.424 314 V N 3.478 123.411 119.914 0.031 0.000 2.630 314 V HA 0.882 4.989 4.120 -0.020 0.000 0.305 314 V C -0.467 175.513 176.094 -0.189 0.000 1.046 314 V CA -0.705 61.516 62.300 -0.133 0.000 0.934 314 V CB 1.853 33.611 31.823 -0.109 0.000 1.003 314 V HN 0.480 nan 8.190 nan 0.000 0.451 315 V N 5.263 124.983 119.914 -0.325 0.000 2.487 315 V HA 0.653 4.760 4.120 -0.020 0.000 0.298 315 V C -0.184 175.732 176.094 -0.298 0.000 1.028 315 V CA -0.409 61.648 62.300 -0.404 0.000 0.860 315 V CB 1.293 32.816 31.823 -0.500 0.000 0.991 315 V HN 1.058 nan 8.190 nan 0.000 0.427 316 L N 0.407 121.474 121.223 -0.259 0.000 2.350 316 L HA 0.797 5.125 4.340 -0.020 0.000 0.260 316 L C -0.538 176.259 176.870 -0.122 0.000 1.015 316 L CA -0.738 54.005 54.840 -0.161 0.000 0.821 316 L CB 2.145 44.135 42.059 -0.114 0.000 1.370 316 L HN 0.461 nan 8.230 nan 0.000 0.416 317 D N 1.390 121.744 120.400 -0.077 0.000 2.346 317 D HA 0.233 4.861 4.640 -0.020 0.000 0.260 317 D C 1.040 177.337 176.300 -0.006 0.000 1.252 317 D CA 0.530 54.510 54.000 -0.033 0.000 0.895 317 D CB 2.057 42.840 40.800 -0.028 0.000 1.097 317 D HN 0.776 nan 8.370 nan 0.000 0.489 318 A N 5.439 128.285 122.820 0.043 0.000 2.032 318 A HA -0.204 4.103 4.320 -0.020 0.000 0.221 318 A C 2.039 179.633 177.584 0.017 0.000 1.165 318 A CA 1.256 53.325 52.037 0.052 0.000 0.645 318 A CB -0.206 18.890 19.000 0.160 0.000 0.807 318 A HN 0.629 nan 8.150 nan 0.000 0.453 319 K N -0.716 119.697 120.400 0.022 0.000 2.020 319 K HA -0.093 4.215 4.320 -0.020 0.000 0.206 319 K C 2.081 178.677 176.600 -0.007 0.000 1.038 319 K CA 1.802 58.093 56.287 0.007 0.000 0.947 319 K CB -0.386 32.122 32.500 0.014 0.000 0.744 319 K HN 0.548 nan 8.250 nan 0.000 0.442 320 T N -2.535 112.013 114.554 -0.010 0.000 3.113 320 T HA 0.127 4.465 4.350 -0.020 0.000 0.256 320 T C 1.289 175.972 174.700 -0.028 0.000 1.131 320 T CA 0.845 62.934 62.100 -0.018 0.000 1.074 320 T CB 0.002 68.859 68.868 -0.019 0.000 0.944 320 T HN 0.488 nan 8.240 nan 0.000 0.516 321 G N 1.578 110.359 108.800 -0.031 0.000 2.186 321 G HA2 -0.348 3.600 3.960 -0.020 0.000 0.266 321 G HA3 -0.348 3.600 3.960 -0.020 0.000 0.266 321 G C -0.105 174.763 174.900 -0.053 0.000 0.982 321 G CA 0.565 45.640 45.100 -0.042 0.000 0.670 321 G HN 0.971 nan 8.290 nan 0.000 0.533 322 E N 0.057 120.227 120.200 -0.050 0.000 2.413 322 E HA 0.334 4.671 4.350 -0.020 0.000 0.263 322 E C 0.672 177.225 176.600 -0.079 0.000 1.015 322 E CA -0.675 55.690 56.400 -0.059 0.000 0.916 322 E CB 0.327 29.998 29.700 -0.048 0.000 0.947 322 E HN 0.265 nan 8.360 nan 0.000 0.440 323 R N 4.513 124.959 120.500 -0.089 0.000 2.288 323 R HA 0.103 4.430 4.340 -0.020 0.000 0.330 323 R C 0.328 176.559 176.300 -0.116 0.000 1.069 323 R CA 0.282 56.313 56.100 -0.116 0.000 0.941 323 R CB -0.029 30.197 30.300 -0.124 0.000 0.998 323 R HN 0.730 nan 8.270 nan 0.000 0.452 324 L N 2.291 123.431 121.223 -0.139 0.000 2.202 324 L HA 0.349 4.677 4.340 -0.020 0.000 0.205 324 L C 0.634 177.414 176.870 -0.151 0.000 1.083 324 L CA 0.829 55.593 54.840 -0.127 0.000 0.790 324 L CB -0.121 41.858 42.059 -0.133 0.000 0.942 324 L HN 0.775 nan 8.230 nan 0.000 0.452 325 A N -0.441 122.232 122.820 -0.246 0.000 2.544 325 A HA 0.541 4.848 4.320 -0.020 0.000 0.291 325 A C -1.438 175.866 177.584 -0.466 0.000 1.055 325 A CA -0.589 51.247 52.037 -0.336 0.000 0.651 325 A CB 1.346 20.096 19.000 -0.417 0.000 1.296 325 A HN -0.056 nan 8.150 nan 0.000 0.431 326 K N 1.038 121.183 120.400 -0.425 0.000 2.637 326 K HA 0.621 4.929 4.320 -0.020 0.000 0.248 326 K C -1.956 174.611 176.600 -0.055 0.000 0.971 326 K CA -0.376 55.746 56.287 -0.275 0.000 0.858 326 K CB 0.686 33.097 32.500 -0.148 0.000 1.170 326 K HN 0.451 nan 8.250 nan 0.000 0.443 327 F N 1.806 121.858 119.950 0.170 0.000 2.422 327 F HA 0.352 4.867 4.527 -0.021 0.000 0.333 327 F C 0.419 176.342 175.800 0.206 0.000 1.095 327 F CA -0.966 57.136 58.000 0.171 0.000 1.038 327 F CB 1.486 40.571 39.000 0.140 0.000 1.156 327 F HN 0.388 nan 8.300 nan 0.000 0.483 328 E N 3.408 123.806 120.200 0.330 0.000 1.993 328 E HA 0.155 4.493 4.350 -0.020 0.000 0.271 328 E C 0.602 177.186 176.600 -0.028 0.000 1.008 328 E CA -0.268 56.144 56.400 0.019 0.000 0.814 328 E CB 0.768 30.498 29.700 0.050 0.000 1.098 328 E HN 0.502 nan 8.360 nan 0.000 0.407 329 M N 0.764 120.321 119.600 -0.072 0.000 2.279 329 M HA -0.052 4.416 4.480 -0.020 0.000 0.264 329 M C 1.572 177.851 176.300 -0.036 0.000 1.062 329 M CA 1.208 56.532 55.300 0.039 0.000 1.099 329 M CB -1.035 31.555 32.600 -0.017 0.000 1.394 329 M HN 0.817 nan 8.290 nan 0.000 0.426 330 G N 0.497 109.155 108.800 -0.237 0.000 2.155 330 G HA2 -0.261 3.687 3.960 -0.020 0.000 0.257 330 G HA3 -0.261 3.687 3.960 -0.020 0.000 0.257 330 G C -0.085 174.397 174.900 -0.697 0.000 0.983 330 G CA 0.914 45.777 45.100 -0.395 0.000 0.676 330 G HN 0.586 nan 8.290 nan 0.000 0.528 331 H N -1.502 117.403 119.070 -0.275 0.000 2.990 331 H HA 0.521 5.064 4.556 -0.020 0.000 0.336 331 H C -0.925 174.296 175.328 -0.179 0.000 1.306 331 H CA -0.956 54.917 56.048 -0.291 0.000 1.118 331 H CB 0.831 30.222 29.762 -0.618 0.000 1.856 331 H HN 0.018 nan 8.280 nan 0.000 0.538 332 E N 2.065 122.294 120.200 0.049 0.000 1.861 332 E HA 0.131 4.469 4.350 -0.020 0.000 0.263 332 E C -0.216 176.425 176.600 0.069 0.000 1.137 332 E CA -0.145 56.279 56.400 0.039 0.000 0.944 332 E CB 0.110 29.838 29.700 0.045 0.000 1.092 332 E HN 0.262 nan 8.360 nan 0.000 0.420 333 I N 2.295 122.900 120.570 0.058 0.000 2.365 333 I HA 0.089 4.247 4.170 -0.020 0.000 0.291 333 I C 1.151 177.322 176.117 0.090 0.000 1.004 333 I CA -0.119 61.232 61.300 0.085 0.000 1.311 333 I CB 0.893 38.935 38.000 0.070 0.000 1.401 333 I HN 0.270 nan 8.210 nan 0.000 0.491 334 D N 3.042 123.500 120.400 0.097 0.000 2.388 334 D HA 0.090 4.718 4.640 -0.020 0.000 0.208 334 D C 0.084 176.474 176.300 0.150 0.000 1.035 334 D CA 0.661 54.727 54.000 0.112 0.000 0.875 334 D CB 1.062 41.908 40.800 0.075 0.000 0.984 334 D HN 0.413 nan 8.370 nan 0.000 0.508 335 S N -0.048 115.733 115.700 0.135 0.000 2.541 335 S HA 0.601 5.059 4.470 -0.020 0.000 0.271 335 S C -0.521 174.158 174.600 0.132 0.000 1.133 335 S CA -0.796 57.493 58.200 0.148 0.000 0.876 335 S CB 2.464 65.772 63.200 0.180 0.000 1.105 335 S HN 0.167 nan 8.310 nan 0.000 0.470 336 I N -0.080 120.573 120.570 0.138 0.000 3.074 336 I HA 0.829 4.986 4.170 -0.020 0.000 0.310 336 I C -0.949 175.258 176.117 0.150 0.000 1.153 336 I CA -0.676 60.704 61.300 0.133 0.000 0.993 336 I CB 2.411 40.482 38.000 0.118 0.000 1.237 336 I HN 0.560 nan 8.210 nan 0.000 0.443 337 N N 0.861 119.648 118.700 0.145 0.000 3.355 337 N HA 0.665 5.393 4.740 -0.020 0.000 0.238 337 N C -1.841 173.719 175.510 0.082 0.000 1.466 337 N CA -0.172 52.971 53.050 0.156 0.000 0.882 337 N CB 2.489 41.112 38.487 0.227 0.000 1.406 337 N HN 0.867 nan 8.380 nan 0.000 0.500 338 V N -1.378 118.563 119.914 0.045 0.000 3.078 338 V HA 0.823 4.930 4.120 -0.020 0.000 0.311 338 V C 0.032 176.166 176.094 0.066 0.000 1.138 338 V CA -0.745 61.477 62.300 -0.130 0.000 1.007 338 V CB 1.193 32.808 31.823 -0.347 0.000 1.045 338 V HN 0.774 nan 8.190 nan 0.000 0.432 339 S N 1.623 117.313 115.700 -0.017 0.000 2.601 339 S HA 0.391 4.849 4.470 -0.020 0.000 0.271 339 S C 0.277 174.966 174.600 0.148 0.000 1.305 339 S CA -0.560 57.718 58.200 0.130 0.000 1.022 339 S CB 1.345 64.592 63.200 0.078 0.000 0.940 339 S HN 0.808 nan 8.310 nan 0.000 0.525 340 Q N 0.919 120.807 119.800 0.146 0.000 2.360 340 Q HA 0.111 4.439 4.340 -0.020 0.000 0.202 340 Q C -0.095 176.033 176.000 0.213 0.000 0.915 340 Q CA 0.085 55.966 55.803 0.130 0.000 0.943 340 Q CB -0.416 28.296 28.738 -0.043 0.000 1.064 340 Q HN 0.895 nan 8.270 nan 0.000 0.511 341 D N -0.091 120.412 120.400 0.172 0.000 2.372 341 D HA -0.079 4.549 4.640 -0.020 0.000 0.243 341 D C 1.053 177.441 176.300 0.148 0.000 1.297 341 D CA -0.269 53.804 54.000 0.121 0.000 0.958 341 D CB 0.803 41.642 40.800 0.066 0.000 1.114 341 D HN -0.038 nan 8.370 nan 0.000 0.496 342 E N -0.168 120.082 120.200 0.084 0.000 2.026 342 E HA -0.236 4.102 4.350 -0.020 0.000 0.206 342 E C 0.070 176.675 176.600 0.008 0.000 1.028 342 E CA 1.355 57.793 56.400 0.063 0.000 0.845 342 E CB 0.090 29.811 29.700 0.035 0.000 0.772 342 E HN 0.344 nan 8.360 nan 0.000 0.462 343 K N 2.122 122.511 120.400 -0.018 0.000 2.300 343 K HA 0.259 4.566 4.320 -0.020 0.000 0.264 343 K C -2.392 174.154 176.600 -0.090 0.000 1.083 343 K CA -1.854 54.397 56.287 -0.060 0.000 0.958 343 K CB 1.571 34.047 32.500 -0.039 0.000 1.318 343 K HN 0.239 nan 8.250 nan 0.000 0.448 344 P HA 0.037 nan 4.420 nan 0.000 0.272 344 P C -0.662 176.511 177.300 -0.212 0.000 1.230 344 P CA -0.530 62.450 63.100 -0.200 0.000 0.788 344 P CB 0.827 32.294 31.700 -0.387 0.000 0.949 345 L N 2.045 123.098 121.223 -0.283 0.000 2.331 345 L HA 0.391 4.719 4.340 -0.020 0.000 0.275 345 L C 0.001 176.526 176.870 -0.574 0.000 1.022 345 L CA -0.625 53.977 54.840 -0.395 0.000 0.812 345 L CB 1.130 42.899 42.059 -0.483 0.000 1.257 345 L HN 0.301 nan 8.230 nan 0.000 0.435 346 L N 4.481 125.436 121.223 -0.446 0.000 2.283 346 L HA 0.385 4.712 4.340 -0.020 0.000 0.281 346 L C -1.215 175.458 176.870 -0.329 0.000 1.033 346 L CA -0.577 54.031 54.840 -0.386 0.000 0.848 346 L CB 0.461 42.405 42.059 -0.192 0.000 1.226 346 L HN 0.500 nan 8.230 nan 0.000 0.429 347 Y N 3.203 123.472 120.300 -0.053 0.000 2.377 347 Y HA 0.386 4.924 4.550 -0.019 0.000 0.330 347 Y C 0.711 176.596 175.900 -0.025 0.000 1.108 347 Y CA -0.539 57.550 58.100 -0.018 0.000 1.308 347 Y CB 1.103 39.561 38.460 -0.005 0.000 1.216 347 Y HN 0.602 nan 8.280 nan 0.000 0.518 348 A N 4.915 127.824 122.820 0.149 0.000 2.545 348 A HA 0.531 4.838 4.320 -0.020 0.000 0.300 348 A C -1.450 176.244 177.584 0.184 0.000 1.252 348 A CA -0.645 51.455 52.037 0.105 0.000 0.753 348 A CB 0.195 19.172 19.000 -0.038 0.000 1.144 348 A HN 0.663 nan 8.150 nan 0.000 0.457 349 L N 2.699 124.001 121.223 0.130 0.000 2.305 349 L HA 0.657 4.985 4.340 -0.020 0.000 0.281 349 L C 0.364 177.295 176.870 0.102 0.000 1.085 349 L CA 0.344 55.232 54.840 0.080 0.000 0.813 349 L CB 1.606 43.686 42.059 0.034 0.000 1.157 349 L HN 0.492 nan 8.230 nan 0.000 0.436 350 S N 2.604 118.365 115.700 0.101 0.000 2.498 350 S HA 0.323 4.781 4.470 -0.020 0.000 0.324 350 S C 0.913 175.527 174.600 0.023 0.000 1.071 350 S CA -0.316 57.951 58.200 0.111 0.000 1.113 350 S CB 0.860 64.206 63.200 0.243 0.000 0.976 350 S HN 0.844 nan 8.310 nan 0.000 0.462 351 T N 4.399 118.952 114.554 -0.001 0.000 2.821 351 T HA -0.011 4.327 4.350 -0.020 0.000 0.267 351 T C 2.008 176.709 174.700 0.001 0.000 1.046 351 T CA 1.543 63.615 62.100 -0.046 0.000 1.139 351 T CB -0.589 68.230 68.868 -0.081 0.000 0.871 351 T HN 0.778 nan 8.240 nan 0.000 0.454 352 G N 1.477 110.298 108.800 0.034 0.000 2.408 352 G HA2 -0.162 3.786 3.960 -0.020 0.000 0.217 352 G HA3 -0.162 3.786 3.960 -0.020 0.000 0.217 352 G C 1.127 176.054 174.900 0.045 0.000 1.150 352 G CA 0.729 45.858 45.100 0.049 0.000 0.776 352 G HN 0.435 nan 8.290 nan 0.000 0.542 353 D N 0.245 120.673 120.400 0.046 0.000 2.360 353 D HA 0.090 4.718 4.640 -0.020 0.000 0.210 353 D C 0.537 176.810 176.300 -0.046 0.000 1.047 353 D CA 0.036 54.054 54.000 0.031 0.000 0.854 353 D CB 0.237 41.097 40.800 0.100 0.000 0.936 353 D HN 0.222 nan 8.370 nan 0.000 0.514 354 K N 0.375 120.732 120.400 -0.073 0.000 3.148 354 K HA -0.133 4.175 4.320 -0.020 0.000 0.267 354 K C -0.602 175.857 176.600 -0.235 0.000 0.996 354 K CA 0.605 56.798 56.287 -0.157 0.000 0.737 354 K CB -1.914 30.502 32.500 -0.139 0.000 1.308 354 K HN 0.064 nan 8.250 nan 0.000 0.470 355 T N 0.312 114.720 114.554 -0.244 0.000 2.900 355 T HA 0.583 4.921 4.350 -0.020 0.000 0.295 355 T C -1.187 173.218 174.700 -0.492 0.000 1.044 355 T CA -0.872 60.975 62.100 -0.423 0.000 0.995 355 T CB 1.777 70.319 68.868 -0.544 0.000 1.072 355 T HN 0.189 nan 8.240 nan 0.000 0.473 356 L N 3.323 124.224 121.223 -0.537 0.000 2.316 356 L HA 0.561 4.888 4.340 -0.020 0.000 0.280 356 L C -1.692 174.919 176.870 -0.432 0.000 1.006 356 L CA -0.587 54.040 54.840 -0.355 0.000 0.836 356 L CB 0.305 42.230 42.059 -0.223 0.000 1.221 356 L HN 0.610 nan 8.230 nan 0.000 0.418 357 Y N 5.788 126.086 120.300 -0.003 0.000 2.341 357 Y HA 0.495 5.033 4.550 -0.020 0.000 0.340 357 Y C 0.124 176.159 175.900 0.225 0.000 0.997 357 Y CA -0.484 57.663 58.100 0.079 0.000 1.149 357 Y CB 0.892 39.428 38.460 0.128 0.000 1.171 357 Y HN 0.399 nan 8.280 nan 0.000 0.494 358 I N 4.830 125.583 120.570 0.305 0.000 2.307 358 I HA 0.287 4.445 4.170 -0.020 0.000 0.289 358 I C 0.033 176.296 176.117 0.244 0.000 1.021 358 I CA -0.324 61.131 61.300 0.259 0.000 1.224 358 I CB 0.338 38.443 38.000 0.175 0.000 1.376 358 I HN 0.680 nan 8.210 nan 0.000 0.470 359 H N 3.076 122.114 119.070 -0.053 0.000 2.630 359 H HA 0.288 4.832 4.556 -0.021 0.000 0.343 359 H C -0.951 174.282 175.328 -0.158 0.000 1.232 359 H CA -0.983 55.007 56.048 -0.096 0.000 1.294 359 H CB 2.154 31.853 29.762 -0.105 0.000 1.746 359 H HN 0.447 nan 8.280 nan 0.000 0.593 360 D N -0.129 120.250 120.400 -0.035 0.000 2.313 360 D HA 0.196 4.824 4.640 -0.020 0.000 0.239 360 D C 0.627 176.853 176.300 -0.123 0.000 1.142 360 D CA -0.320 53.621 54.000 -0.099 0.000 0.847 360 D CB 1.279 42.014 40.800 -0.108 0.000 1.082 360 D HN 0.592 nan 8.370 nan 0.000 0.480 361 A N 3.742 126.505 122.820 -0.094 0.000 2.125 361 A HA -0.147 4.161 4.320 -0.020 0.000 0.219 361 A C 1.831 179.511 177.584 0.160 0.000 1.156 361 A CA 1.433 53.477 52.037 0.012 0.000 0.671 361 A CB -0.373 18.573 19.000 -0.091 0.000 0.794 361 A HN 0.644 nan 8.150 nan 0.000 0.459 362 E N 0.404 120.632 120.200 0.046 0.000 2.042 362 E HA -0.087 4.251 4.350 -0.020 0.000 0.189 362 E C 2.191 178.860 176.600 0.116 0.000 0.974 362 E CA 1.718 58.185 56.400 0.112 0.000 0.806 362 E CB -0.214 29.508 29.700 0.036 0.000 0.769 362 E HN 0.565 nan 8.360 nan 0.000 0.451 363 S N -1.466 114.177 115.700 -0.095 0.000 2.503 363 S HA 0.233 4.691 4.470 -0.020 0.000 0.217 363 S C 1.697 175.875 174.600 -0.703 0.000 0.999 363 S CA 0.485 58.574 58.200 -0.184 0.000 0.914 363 S CB 0.259 63.389 63.200 -0.117 0.000 0.782 363 S HN 0.567 nan 8.310 nan 0.000 0.520 364 G N 1.330 109.504 108.800 -1.043 0.000 2.162 364 G HA2 -0.311 3.637 3.960 -0.020 0.000 0.260 364 G HA3 -0.311 3.637 3.960 -0.020 0.000 0.260 364 G C -0.177 174.467 174.900 -0.425 0.000 0.976 364 G CA 0.360 44.635 45.100 -1.375 0.000 0.655 364 G HN 0.777 nan 8.290 nan 0.000 0.533 365 E N 0.647 120.662 120.200 -0.308 0.000 2.354 365 E HA 0.360 4.698 4.350 -0.020 0.000 0.269 365 E C 0.202 176.612 176.600 -0.317 0.000 1.036 365 E CA -0.464 55.799 56.400 -0.228 0.000 0.876 365 E CB 0.366 29.967 29.700 -0.166 0.000 1.009 365 E HN 0.390 nan 8.360 nan 0.000 0.416 366 E N 4.089 123.988 120.200 -0.502 0.000 2.217 366 E HA 0.014 4.352 4.350 -0.020 0.000 0.279 366 E C 0.231 176.667 176.600 -0.273 0.000 1.068 366 E CA -0.432 55.545 56.400 -0.705 0.000 0.882 366 E CB 0.615 29.933 29.700 -0.637 0.000 1.039 366 E HN 0.508 nan 8.360 nan 0.000 0.418 367 L N 4.940 126.060 121.223 -0.171 0.000 2.145 367 L HA 0.134 4.462 4.340 -0.020 0.000 0.201 367 L C 1.051 177.892 176.870 -0.049 0.000 1.075 367 L CA 1.192 55.981 54.840 -0.084 0.000 0.773 367 L CB -0.567 41.459 42.059 -0.054 0.000 0.936 367 L HN 0.606 nan 8.230 nan 0.000 0.451 368 R N -1.701 118.785 120.500 -0.023 0.000 2.747 368 R HA 0.668 4.996 4.340 -0.020 0.000 0.272 368 R C -1.200 175.098 176.300 -0.003 0.000 1.032 368 R CA -0.410 55.683 56.100 -0.012 0.000 0.896 368 R CB 1.502 31.794 30.300 -0.014 0.000 1.253 368 R HN -0.036 nan 8.270 nan 0.000 0.461 369 S N -0.366 115.304 115.700 -0.049 0.000 2.651 369 S HA 0.758 5.216 4.470 -0.020 0.000 0.279 369 S C -1.132 173.364 174.600 -0.174 0.000 1.148 369 S CA -0.742 57.368 58.200 -0.151 0.000 0.837 369 S CB 2.195 65.260 63.200 -0.226 0.000 1.138 369 S HN 0.440 nan 8.310 nan 0.000 0.478 370 V N 2.832 122.589 119.914 -0.263 0.000 2.577 370 V HA 0.447 4.555 4.120 -0.020 0.000 0.294 370 V C -0.858 175.054 176.094 -0.304 0.000 1.052 370 V CA -0.768 61.394 62.300 -0.230 0.000 0.891 370 V CB 1.076 32.780 31.823 -0.199 0.000 1.017 370 V HN 1.069 nan 8.190 nan 0.000 0.436 371 N N 2.593 121.142 118.700 -0.252 0.000 2.538 371 N HA 0.451 5.179 4.740 -0.020 0.000 0.292 371 N C -0.018 175.343 175.510 -0.248 0.000 1.262 371 N CA -0.790 52.108 53.050 -0.253 0.000 0.976 371 N CB 0.231 38.613 38.487 -0.176 0.000 1.161 371 N HN 0.585 nan 8.380 nan 0.000 0.598 372 Q N -1.904 117.764 119.800 -0.220 0.000 2.463 372 Q HA -0.140 4.188 4.340 -0.020 0.000 0.299 372 Q C -1.007 174.767 176.000 -0.375 0.000 1.353 372 Q CA 0.147 55.827 55.803 -0.205 0.000 0.828 372 Q CB -1.709 26.959 28.738 -0.116 0.000 1.157 372 Q HN 0.383 nan 8.270 nan 0.000 0.436 373 L N 0.588 121.480 121.223 -0.552 0.000 2.719 373 L HA 0.424 4.752 4.340 -0.020 0.000 0.236 373 L C 1.260 177.703 176.870 -0.711 0.000 1.285 373 L CA 1.659 55.825 54.840 -1.123 0.000 1.222 373 L CB 0.166 41.661 42.059 -0.941 0.000 1.493 373 L HN 0.522 nan 8.230 nan 0.000 0.415 374 G N -0.174 108.433 108.800 -0.322 0.000 2.568 374 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.222 374 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.222 374 G C 0.589 175.288 174.900 -0.335 0.000 1.321 374 G CA -0.107 44.865 45.100 -0.213 0.000 0.893 374 G HN 0.386 nan 8.290 nan 0.000 0.569 375 H N 0.743 119.805 119.070 -0.014 0.000 2.648 375 H HA 0.387 4.930 4.556 -0.022 0.000 0.265 375 H C 1.643 176.908 175.328 -0.106 0.000 0.961 375 H CA 1.219 57.258 56.048 -0.015 0.000 1.185 375 H CB 1.076 30.862 29.762 0.040 0.000 1.449 375 H HN 1.506 nan 8.280 nan 0.000 0.523 376 G N 2.381 111.075 108.800 -0.178 0.000 4.494 376 G HA2 0.062 4.010 3.960 -0.020 0.000 0.238 376 G HA3 0.062 4.010 3.960 -0.020 0.000 0.238 376 G C -3.115 171.593 174.900 -0.321 0.000 3.102 376 G CA -0.709 44.159 45.100 -0.386 0.000 0.616 376 G HN -0.111 nan 8.290 nan 0.000 0.237 377 P HA 0.079 nan 4.420 nan 0.000 0.264 377 P C -0.090 177.112 177.300 -0.164 0.000 1.193 377 P CA 0.516 63.519 63.100 -0.162 0.000 0.763 377 P CB 1.804 33.396 31.700 -0.180 0.000 0.810 378 Q N 1.038 120.757 119.800 -0.135 0.000 2.254 378 Q HA 0.175 4.503 4.340 -0.020 0.000 0.259 378 Q C -0.120 175.963 176.000 0.138 0.000 0.815 378 Q CA 0.153 55.875 55.803 -0.134 0.000 0.961 378 Q CB 0.988 29.421 28.738 -0.509 0.000 1.140 378 Q HN 0.274 nan 8.270 nan 0.000 0.502 379 V N 2.113 122.110 119.914 0.137 0.000 2.448 379 V HA 0.437 4.545 4.120 -0.020 0.000 0.295 379 V C -0.456 175.701 176.094 0.105 0.000 1.025 379 V CA -0.587 61.827 62.300 0.189 0.000 0.859 379 V CB 1.799 33.745 31.823 0.205 0.000 0.988 379 V HN 0.138 nan 8.190 nan 0.000 0.431 380 I N 3.632 124.264 120.570 0.103 0.000 2.377 380 I HA 0.591 4.749 4.170 -0.020 0.000 0.293 380 I C -0.003 176.148 176.117 0.056 0.000 0.987 380 I CA -0.036 61.296 61.300 0.053 0.000 1.185 380 I CB 1.989 40.026 38.000 0.061 0.000 1.341 380 I HN 0.551 nan 8.210 nan 0.000 0.455 381 T N 3.184 117.762 114.554 0.039 0.000 2.928 381 T HA 0.521 4.858 4.350 -0.020 0.000 0.296 381 T C -0.323 174.420 174.700 0.072 0.000 1.000 381 T CA -0.724 61.388 62.100 0.020 0.000 0.989 381 T CB 1.740 70.560 68.868 -0.079 0.000 1.005 381 T HN 0.744 nan 8.240 nan 0.000 0.442 382 T N -0.316 114.283 114.554 0.075 0.000 2.907 382 T HA 0.860 5.198 4.350 -0.020 0.000 0.292 382 T C -0.477 174.266 174.700 0.072 0.000 1.043 382 T CA -1.007 61.168 62.100 0.125 0.000 1.003 382 T CB 1.859 70.840 68.868 0.189 0.000 1.084 382 T HN 0.720 nan 8.240 nan 0.000 0.483 383 A N 1.424 124.291 122.820 0.079 0.000 2.312 383 A HA 0.597 4.905 4.320 -0.020 0.000 0.326 383 A C -0.197 177.410 177.584 0.040 0.000 1.172 383 A CA -0.688 51.365 52.037 0.027 0.000 0.821 383 A CB 0.634 19.639 19.000 0.008 0.000 1.166 383 A HN 0.891 nan 8.150 nan 0.000 0.493 384 D N 3.170 123.581 120.400 0.017 0.000 2.380 384 D HA 0.419 5.047 4.640 -0.020 0.000 0.230 384 D C -0.285 176.017 176.300 0.004 0.000 1.154 384 D CA 0.204 54.209 54.000 0.007 0.000 0.859 384 D CB 0.285 41.077 40.800 -0.013 0.000 1.045 384 D HN 0.468 nan 8.370 nan 0.000 0.495 385 M N 1.847 121.455 119.600 0.013 0.000 2.528 385 M HA 0.574 5.041 4.480 -0.020 0.000 0.318 385 M C 0.787 177.093 176.300 0.010 0.000 1.195 385 M CA -0.472 54.836 55.300 0.013 0.000 1.000 385 M CB 1.971 34.585 32.600 0.023 0.000 1.615 385 M HN 0.541 nan 8.290 nan 0.000 0.469 386 G N 0.000 108.807 108.800 0.012 0.000 5.446 386 G HA2 0.000 3.948 3.960 -0.020 0.000 0.244 386 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 386 G CA 0.000 45.106 45.100 0.011 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925