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 2o1o_1_A DATA FIRST_RESID 23 DATA SEQUENCE YDYTDFINYY DKFKVIVYNV LKKLPLNDEI RKPVIEYYLN CIDYNVKKGK DATA SEQUENCE HIRGKILVLI SSLSSAYSNI KRDSIYLLGW VVEAIQALIL IADDIMDSGK DATA SEQUENCE FRRGAPCWYI VHGQSNAIND IFFLKMLSLS LIFELSSVFG NDIVMKIQKI DATA SEQUENCE YNESIFFTVL GQHLDLSYFD LSKADKISER YFSMVEMKTS RYTFYMPVFF DATA SEQUENCE GLTLSEIQVS SAQLNLIEAI LYKLGEFYQV HNDVSDYLFN DSNADDICRF DATA SEQUENCE KLTWPLQKSF EIADEEMKLK ISENYGKNSS LVKDCYNLLK INEHYLEYQR DATA SEQUENCE NALDYLIKLV KDITDDSLQK VFIHLIHQIS ELITN 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 23 Y HA 0.000 nan 4.550 nan 0.000 0.201 23 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 23 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 23 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 24 D N 0.915 121.297 120.400 -0.030 0.000 3.205 24 D HA -0.276 4.356 4.640 -0.014 0.000 0.227 24 D C -0.130 176.078 176.300 -0.154 0.000 1.171 24 D CA 1.275 55.123 54.000 -0.252 0.000 0.929 24 D CB -0.997 39.755 40.800 -0.079 0.000 0.900 24 D HN 0.563 nan 8.370 nan 0.000 0.404 25 Y N 0.196 120.592 120.300 0.159 0.000 2.596 25 Y HA 0.336 4.874 4.550 -0.020 0.000 0.316 25 Y C 2.053 178.052 175.900 0.165 0.000 1.156 25 Y CA -0.164 58.037 58.100 0.169 0.000 1.300 25 Y CB -0.206 38.362 38.460 0.181 0.000 1.130 25 Y HN 0.188 nan 8.280 nan 0.000 0.518 26 T N -0.606 113.985 114.554 0.062 0.000 2.937 26 T HA -0.145 4.197 4.350 -0.014 0.000 0.260 26 T C 1.721 176.479 174.700 0.096 0.000 1.051 26 T CA 1.468 63.620 62.100 0.087 0.000 1.141 26 T CB -0.229 68.627 68.868 -0.020 0.000 0.879 26 T HN 0.474 nan 8.240 nan 0.000 0.459 27 D N 0.121 120.555 120.400 0.057 0.000 2.144 27 D HA -0.086 4.546 4.640 -0.014 0.000 0.199 27 D C 1.743 177.890 176.300 -0.254 0.000 0.984 27 D CA 0.798 54.782 54.000 -0.027 0.000 0.834 27 D CB -0.190 40.641 40.800 0.051 0.000 0.955 27 D HN 0.444 nan 8.370 nan 0.000 0.465 28 F N 1.861 121.549 119.950 -0.436 0.000 2.075 28 F HA -0.175 4.345 4.527 -0.012 0.000 0.297 28 F C 2.110 177.958 175.800 0.080 0.000 1.113 28 F CA 1.095 58.791 58.000 -0.506 0.000 1.218 28 F CB -0.425 38.419 39.000 -0.260 0.000 0.984 28 F HN -0.131 nan 8.300 nan 0.000 0.472 29 I N 0.905 121.440 120.570 -0.059 0.000 2.423 29 I HA -0.285 3.876 4.170 -0.014 0.000 0.254 29 I C 1.420 177.644 176.117 0.178 0.000 1.151 29 I CA 1.193 62.536 61.300 0.072 0.000 1.421 29 I CB -1.581 36.537 38.000 0.197 0.000 1.079 29 I HN 0.287 nan 8.210 nan 0.000 0.431 30 N N -0.106 118.660 118.700 0.109 0.000 2.412 30 N HA -0.115 4.616 4.740 -0.014 0.000 0.184 30 N C 1.657 177.232 175.510 0.108 0.000 1.101 30 N CA 0.327 53.434 53.050 0.095 0.000 0.881 30 N CB -0.190 38.339 38.487 0.070 0.000 0.969 30 N HN 0.389 nan 8.380 nan 0.000 0.459 31 Y N 0.192 120.514 120.300 0.038 0.000 2.439 31 Y HA -0.157 4.383 4.550 -0.017 0.000 0.292 31 Y C 2.106 177.962 175.900 -0.073 0.000 1.130 31 Y CA 0.604 58.755 58.100 0.085 0.000 1.254 31 Y CB -0.221 38.387 38.460 0.248 0.000 1.000 31 Y HN 0.007 nan 8.280 nan 0.000 0.554 32 Y N 1.454 121.536 120.300 -0.363 0.000 2.132 32 Y HA -0.412 4.143 4.550 0.008 0.000 0.280 32 Y C 2.032 177.699 175.900 -0.388 0.000 1.193 32 Y CA 2.329 59.943 58.100 -0.809 0.000 1.157 32 Y CB -0.462 37.510 38.460 -0.813 0.000 0.966 32 Y HN 0.242 nan 8.280 nan 0.000 0.511 33 D N -0.261 120.006 120.400 -0.222 0.000 2.117 33 D HA -0.176 4.455 4.640 -0.014 0.000 0.197 33 D C 2.030 178.137 176.300 -0.323 0.000 0.987 33 D CA 1.611 55.474 54.000 -0.229 0.000 0.829 33 D CB -0.292 40.441 40.800 -0.111 0.000 0.961 33 D HN 0.264 nan 8.370 nan 0.000 0.460 34 K N 0.689 120.829 120.400 -0.434 0.000 2.103 34 K HA -0.106 4.205 4.320 -0.014 0.000 0.204 34 K C 1.882 178.257 176.600 -0.376 0.000 1.052 34 K CA 0.455 56.449 56.287 -0.489 0.000 0.945 34 K CB -0.648 31.338 32.500 -0.856 0.000 0.722 34 K HN 0.079 nan 8.250 nan 0.000 0.443 35 F N 1.377 121.008 119.950 -0.530 0.000 2.102 35 F HA -0.084 4.433 4.527 -0.017 0.000 0.298 35 F C 1.834 177.455 175.800 -0.300 0.000 1.105 35 F CA 1.739 59.571 58.000 -0.280 0.000 1.239 35 F CB -0.285 38.509 39.000 -0.344 0.000 0.991 35 F HN -0.031 nan 8.300 nan 0.000 0.474 36 K N -0.046 119.960 120.400 -0.656 0.000 2.280 36 K HA -0.088 4.223 4.320 -0.014 0.000 0.202 36 K C 1.880 178.279 176.600 -0.334 0.000 1.047 36 K CA 1.222 57.139 56.287 -0.616 0.000 0.942 36 K CB -0.109 32.033 32.500 -0.597 0.000 0.739 36 K HN 0.285 nan 8.250 nan 0.000 0.457 37 V N 0.963 120.717 119.914 -0.266 0.000 2.446 37 V HA -0.168 3.943 4.120 -0.014 0.000 0.244 37 V C 2.025 178.074 176.094 -0.075 0.000 1.039 37 V CA 1.211 63.436 62.300 -0.126 0.000 1.045 37 V CB -0.204 31.548 31.823 -0.118 0.000 0.681 37 V HN 0.258 nan 8.190 nan 0.000 0.459 38 I N -0.029 120.461 120.570 -0.134 0.000 2.454 38 I HA -0.187 3.975 4.170 -0.014 0.000 0.254 38 I C 2.227 178.251 176.117 -0.155 0.000 1.156 38 I CA 1.058 62.299 61.300 -0.098 0.000 1.433 38 I CB -0.291 37.688 38.000 -0.036 0.000 1.082 38 I HN 0.152 nan 8.210 nan 0.000 0.432 39 V N -0.271 119.469 119.914 -0.289 0.000 2.488 39 V HA -0.265 3.847 4.120 -0.014 0.000 0.246 39 V C 2.188 178.232 176.094 -0.083 0.000 1.046 39 V CA 1.507 63.651 62.300 -0.260 0.000 1.053 39 V CB -0.664 30.882 31.823 -0.462 0.000 0.679 39 V HN 0.435 nan 8.190 nan 0.000 0.458 40 Y N 1.494 121.705 120.300 -0.147 0.000 2.373 40 Y HA -0.111 4.431 4.550 -0.013 0.000 0.293 40 Y C 2.295 178.165 175.900 -0.050 0.000 1.129 40 Y CA 1.485 59.540 58.100 -0.074 0.000 1.226 40 Y CB -0.141 38.272 38.460 -0.078 0.000 1.000 40 Y HN 0.260 nan 8.280 nan 0.000 0.549 41 N N -0.291 118.363 118.700 -0.076 0.000 2.270 41 N HA -0.122 4.609 4.740 -0.014 0.000 0.181 41 N C 1.907 177.331 175.510 -0.144 0.000 1.016 41 N CA 1.322 54.305 53.050 -0.113 0.000 0.870 41 N CB -0.350 38.130 38.487 -0.011 0.000 0.979 41 N HN 0.294 nan 8.380 nan 0.000 0.431 42 V N 1.123 120.969 119.914 -0.114 0.000 2.358 42 V HA -0.084 4.027 4.120 -0.014 0.000 0.246 42 V C 1.474 177.505 176.094 -0.106 0.000 1.047 42 V CA 0.885 63.130 62.300 -0.091 0.000 1.035 42 V CB -0.325 31.453 31.823 -0.074 0.000 0.658 42 V HN 0.259 nan 8.190 nan 0.000 0.452 43 L N 1.284 122.426 121.223 -0.135 0.000 2.858 43 L HA 0.020 4.351 4.340 -0.014 0.000 0.243 43 L C 0.555 177.328 176.870 -0.161 0.000 1.416 43 L CA 0.269 55.048 54.840 -0.101 0.000 1.182 43 L CB -0.436 41.585 42.059 -0.063 0.000 1.564 43 L HN -0.020 nan 8.230 nan 0.000 0.436 44 K N 0.636 120.954 120.400 -0.136 0.000 2.356 44 K HA 0.386 4.697 4.320 -0.014 0.000 0.243 44 K C 0.770 177.335 176.600 -0.060 0.000 1.072 44 K CA 0.321 56.538 56.287 -0.116 0.000 1.014 44 K CB 1.055 33.487 32.500 -0.112 0.000 1.523 44 K HN 0.492 nan 8.250 nan 0.000 0.455 45 K N 2.124 122.500 120.400 -0.040 0.000 2.354 45 K HA 0.402 4.714 4.320 -0.014 0.000 0.194 45 K C 0.601 177.194 176.600 -0.012 0.000 1.045 45 K CA 0.645 56.921 56.287 -0.018 0.000 1.026 45 K CB 0.180 32.679 32.500 -0.001 0.000 0.866 45 K HN 0.530 nan 8.250 nan 0.000 0.530 46 L N 1.827 123.042 121.223 -0.014 0.000 2.406 46 L HA 0.465 4.796 4.340 -0.014 0.000 0.272 46 L C -2.542 174.323 176.870 -0.009 0.000 0.980 46 L CA -2.040 52.795 54.840 -0.007 0.000 0.831 46 L CB 2.464 44.522 42.059 -0.002 0.000 1.253 46 L HN 0.183 nan 8.230 nan 0.000 0.406 47 P HA 0.734 nan 4.420 nan 0.000 0.338 47 P C 0.690 177.989 177.300 -0.002 0.000 1.273 47 P CA -0.000 63.097 63.100 -0.005 0.000 0.778 47 P CB 1.170 32.866 31.700 -0.006 0.000 1.452 48 L N -4.091 117.131 121.223 -0.001 0.000 3.159 48 L HA -0.327 4.004 4.340 -0.014 0.000 0.370 48 L C 0.891 177.763 176.870 0.002 0.000 1.458 48 L CA 2.906 57.747 54.840 0.001 0.000 3.093 48 L CB -3.310 38.749 42.059 0.000 0.000 1.152 48 L HN 0.986 nan 8.230 nan 0.000 0.779 49 N N -0.761 117.941 118.700 0.002 0.000 2.502 49 N HA 0.651 5.382 4.740 -0.014 0.000 0.280 49 N C 1.022 176.536 175.510 0.006 0.000 1.223 49 N CA 1.102 54.154 53.050 0.004 0.000 0.966 49 N CB 0.182 38.671 38.487 0.004 0.000 1.203 49 N HN 2.070 nan 8.380 nan 0.000 0.565 50 D N -1.904 118.501 120.400 0.008 0.000 2.378 50 D HA 0.352 4.983 4.640 -0.014 0.000 0.222 50 D C 1.013 177.321 176.300 0.014 0.000 0.980 50 D CA 2.430 56.437 54.000 0.011 0.000 0.907 50 D CB -1.249 39.558 40.800 0.012 0.000 0.899 50 D HN 1.891 nan 8.370 nan 0.000 0.527 51 E N -1.623 118.584 120.200 0.012 0.000 2.468 51 E HA -0.166 4.175 4.350 -0.014 0.000 0.264 51 E C 1.184 177.795 176.600 0.018 0.000 1.069 51 E CA 0.810 57.218 56.400 0.013 0.000 0.768 51 E CB -3.148 26.560 29.700 0.014 0.000 1.332 51 E HN 0.880 nan 8.360 nan 0.000 0.398 52 I N -1.443 119.136 120.570 0.015 0.000 2.756 52 I HA -0.080 4.082 4.170 -0.014 0.000 0.262 52 I C 2.201 178.328 176.117 0.016 0.000 1.225 52 I CA 1.267 62.577 61.300 0.016 0.000 1.472 52 I CB 0.116 38.123 38.000 0.011 0.000 1.094 52 I HN 0.321 nan 8.210 nan 0.000 0.454 53 R N 1.021 121.529 120.500 0.014 0.000 2.893 53 R HA 0.171 4.502 4.340 -0.014 0.000 0.317 53 R C 0.086 176.398 176.300 0.019 0.000 1.239 53 R CA 0.046 56.153 56.100 0.013 0.000 1.128 53 R CB 0.131 30.435 30.300 0.007 0.000 1.377 53 R HN 0.092 nan 8.270 nan 0.000 0.583 54 K N 0.807 121.224 120.400 0.029 0.000 3.167 54 K HA 0.168 4.479 4.320 -0.014 0.000 0.208 54 K C -1.998 174.638 176.600 0.060 0.000 1.159 54 K CA -0.966 55.346 56.287 0.042 0.000 1.018 54 K CB 1.418 33.941 32.500 0.038 0.000 0.927 54 K HN 0.065 nan 8.250 nan 0.000 0.476 55 P HA 0.030 nan 4.420 nan 0.000 0.257 55 P C 1.142 178.487 177.300 0.076 0.000 1.281 55 P CA 0.093 63.233 63.100 0.066 0.000 0.826 55 P CB 0.247 31.978 31.700 0.051 0.000 1.237 56 V N 0.585 120.536 119.914 0.062 0.000 2.343 56 V HA -0.234 3.877 4.120 -0.014 0.000 0.247 56 V C 2.523 178.712 176.094 0.159 0.000 1.051 56 V CA 1.618 63.960 62.300 0.070 0.000 1.036 56 V CB -0.923 30.944 31.823 0.074 0.000 0.654 56 V HN 0.051 nan 8.190 nan 0.000 0.451 57 I N -0.042 120.618 120.570 0.150 0.000 2.264 57 I HA -0.275 3.887 4.170 -0.014 0.000 0.248 57 I C 2.443 178.665 176.117 0.174 0.000 1.111 57 I CA 1.745 63.152 61.300 0.178 0.000 1.382 57 I CB -0.391 37.714 38.000 0.175 0.000 1.060 57 I HN 0.361 nan 8.210 nan 0.000 0.418 58 E N -0.478 119.806 120.200 0.140 0.000 2.285 58 E HA -0.199 4.142 4.350 -0.014 0.000 0.194 58 E C 1.918 178.569 176.600 0.085 0.000 0.997 58 E CA 0.566 57.031 56.400 0.107 0.000 0.845 58 E CB -0.051 29.702 29.700 0.089 0.000 0.782 58 E HN 0.495 nan 8.360 nan 0.000 0.491 59 Y N -0.565 119.695 120.300 -0.067 0.000 2.181 59 Y HA -0.280 4.265 4.550 -0.008 0.000 0.288 59 Y C 1.410 177.169 175.900 -0.236 0.000 1.146 59 Y CA 1.628 59.610 58.100 -0.197 0.000 1.164 59 Y CB 0.069 38.293 38.460 -0.392 0.000 0.982 59 Y HN 0.044 nan 8.280 nan 0.000 0.515 60 Y N -1.014 119.282 120.300 -0.006 0.000 2.503 60 Y HA 0.032 4.572 4.550 -0.016 0.000 0.277 60 Y C 2.122 177.964 175.900 -0.097 0.000 1.102 60 Y CA 0.397 58.371 58.100 -0.210 0.000 1.261 60 Y CB -0.285 37.814 38.460 -0.602 0.000 1.096 60 Y HN 0.054 nan 8.280 nan 0.000 0.546 61 L N -0.020 121.283 121.223 0.133 0.000 2.042 61 L HA -0.281 4.050 4.340 -0.014 0.000 0.210 61 L C 2.223 179.143 176.870 0.084 0.000 1.076 61 L CA 1.812 56.715 54.840 0.105 0.000 0.749 61 L CB -0.458 41.658 42.059 0.096 0.000 0.893 61 L HN 0.247 nan 8.230 nan 0.000 0.432 62 N N -0.380 118.344 118.700 0.039 0.000 2.188 62 N HA -0.207 4.524 4.740 -0.014 0.000 0.184 62 N C 2.008 177.539 175.510 0.034 0.000 1.018 62 N CA 1.502 54.586 53.050 0.056 0.000 0.858 62 N CB -0.424 38.078 38.487 0.024 0.000 0.989 62 N HN 0.354 nan 8.380 nan 0.000 0.426 63 C N -0.071 119.136 119.300 -0.155 0.000 2.413 63 C HA 0.011 4.463 4.460 -0.014 0.000 0.276 63 C C 2.606 177.490 174.990 -0.176 0.000 1.236 63 C CA 0.526 59.258 59.018 -0.477 0.000 1.735 63 C CB -1.324 26.126 27.740 -0.483 0.000 2.031 63 C HN 0.537 nan 8.230 nan 0.000 0.474 64 I N 0.843 121.445 120.570 0.053 0.000 2.252 64 I HA -0.140 4.021 4.170 -0.014 0.000 0.245 64 I C 2.189 178.459 176.117 0.256 0.000 1.102 64 I CA 1.770 63.190 61.300 0.201 0.000 1.385 64 I CB -0.629 37.525 38.000 0.256 0.000 1.064 64 I HN 0.359 nan 8.210 nan 0.000 0.414 65 D N 0.060 120.600 120.400 0.235 0.000 2.144 65 D HA -0.228 4.404 4.640 -0.014 0.000 0.199 65 D C 1.939 178.341 176.300 0.171 0.000 0.984 65 D CA 1.477 55.608 54.000 0.220 0.000 0.834 65 D CB -0.235 40.678 40.800 0.188 0.000 0.955 65 D HN 0.381 nan 8.370 nan 0.000 0.465 66 Y N 1.229 121.568 120.300 0.065 0.000 2.286 66 Y HA -0.065 4.491 4.550 0.009 0.000 0.293 66 Y C 1.897 177.835 175.900 0.064 0.000 1.124 66 Y CA 1.172 59.329 58.100 0.095 0.000 1.178 66 Y CB 0.280 38.866 38.460 0.211 0.000 1.010 66 Y HN -0.094 nan 8.280 nan 0.000 0.536 67 N N -1.319 117.468 118.700 0.145 0.000 2.499 67 N HA -0.009 4.723 4.740 -0.014 0.000 0.182 67 N C 1.599 177.200 175.510 0.151 0.000 1.034 67 N CA 1.316 54.431 53.050 0.108 0.000 0.882 67 N CB 0.103 38.582 38.487 -0.014 0.000 1.125 67 N HN 0.201 nan 8.380 nan 0.000 0.436 68 V N 1.303 121.352 119.914 0.225 0.000 2.825 68 V HA 0.052 4.163 4.120 -0.014 0.000 0.246 68 V C 2.255 178.636 176.094 0.479 0.000 1.068 68 V CA 0.896 63.415 62.300 0.364 0.000 1.088 68 V CB -0.158 31.927 31.823 0.436 0.000 0.733 68 V HN 0.144 nan 8.190 nan 0.000 0.468 69 K N 0.453 121.010 120.400 0.263 0.000 2.155 69 K HA -0.038 4.273 4.320 -0.014 0.000 0.203 69 K C 1.075 177.747 176.600 0.120 0.000 1.052 69 K CA 0.878 57.207 56.287 0.069 0.000 0.948 69 K CB 0.158 32.511 32.500 -0.245 0.000 0.728 69 K HN 0.404 nan 8.250 nan 0.000 0.448 70 K N -0.657 119.756 120.400 0.022 0.000 2.362 70 K HA 0.332 4.643 4.320 -0.014 0.000 0.245 70 K C 0.237 176.737 176.600 -0.166 0.000 1.040 70 K CA 0.032 56.257 56.287 -0.103 0.000 0.961 70 K CB 0.926 33.349 32.500 -0.127 0.000 1.252 70 K HN 0.273 nan 8.250 nan 0.000 0.503 71 G N 0.158 108.847 108.800 -0.184 0.000 2.627 71 G HA2 -0.236 3.715 3.960 -0.014 0.000 0.214 71 G HA3 -0.236 3.715 3.960 -0.014 0.000 0.214 71 G C -0.330 174.352 174.900 -0.363 0.000 1.331 71 G CA -0.083 44.887 45.100 -0.216 0.000 0.891 71 G HN 0.586 nan 8.290 nan 0.000 0.539 72 K N -0.455 119.758 120.400 -0.313 0.000 2.440 72 K HA 0.357 4.669 4.320 -0.014 0.000 0.207 72 K C 0.319 176.812 176.600 -0.179 0.000 1.112 72 K CA 0.320 56.451 56.287 -0.260 0.000 1.036 72 K CB 0.758 33.192 32.500 -0.110 0.000 0.935 72 K HN 0.850 nan 8.250 nan 0.000 0.564 73 H N 0.683 119.755 119.070 0.002 0.000 3.054 73 H HA -0.097 4.454 4.556 -0.009 0.000 0.354 73 H C 0.561 175.865 175.328 -0.040 0.000 1.271 73 H CA -0.214 55.827 56.048 -0.013 0.000 1.210 73 H CB -1.061 28.685 29.762 -0.026 0.000 1.562 73 H HN 0.114 nan 8.280 nan 0.000 0.440 74 I N 0.281 120.880 120.570 0.048 0.000 2.368 74 I HA -0.076 4.086 4.170 -0.014 0.000 0.238 74 I C 2.523 178.626 176.117 -0.022 0.000 1.076 74 I CA 1.109 62.412 61.300 0.005 0.000 1.397 74 I CB -0.799 37.212 38.000 0.019 0.000 1.141 74 I HN 0.337 nan 8.210 nan 0.000 0.430 75 R N 1.088 121.556 120.500 -0.054 0.000 2.117 75 R HA -0.135 4.197 4.340 -0.014 0.000 0.243 75 R C 2.395 178.635 176.300 -0.098 0.000 1.143 75 R CA 1.557 57.606 56.100 -0.084 0.000 0.968 75 R CB -0.953 29.267 30.300 -0.133 0.000 0.863 75 R HN 0.509 nan 8.270 nan 0.000 0.444 76 G N 1.249 109.983 108.800 -0.110 0.000 2.491 76 G HA2 -0.311 3.640 3.960 -0.014 0.000 0.218 76 G HA3 -0.311 3.640 3.960 -0.014 0.000 0.218 76 G C 1.094 175.643 174.900 -0.586 0.000 1.180 76 G CA 0.996 45.928 45.100 -0.281 0.000 0.774 76 G HN 0.281 nan 8.290 nan 0.000 0.562 77 K N 0.018 120.173 120.400 -0.408 0.000 2.032 77 K HA -0.036 4.275 4.320 -0.014 0.000 0.209 77 K C 2.479 178.963 176.600 -0.193 0.000 1.048 77 K CA 1.220 57.304 56.287 -0.338 0.000 0.927 77 K CB -0.336 32.091 32.500 -0.122 0.000 0.712 77 K HN 0.353 nan 8.250 nan 0.000 0.441 78 I N 1.322 121.836 120.570 -0.093 0.000 2.194 78 I HA -0.333 3.829 4.170 -0.014 0.000 0.246 78 I C 2.935 179.023 176.117 -0.048 0.000 1.093 78 I CA 1.446 62.741 61.300 -0.008 0.000 1.355 78 I CB -0.927 37.110 38.000 0.061 0.000 1.046 78 I HN 0.154 nan 8.210 nan 0.000 0.413 79 L N -0.119 121.038 121.223 -0.111 0.000 2.027 79 L HA -0.083 4.248 4.340 -0.014 0.000 0.206 79 L C 2.641 179.429 176.870 -0.136 0.000 1.074 79 L CA 2.002 56.785 54.840 -0.096 0.000 0.745 79 L CB -1.593 40.425 42.059 -0.068 0.000 0.898 79 L HN 0.093 nan 8.230 nan 0.000 0.433 80 V N -0.389 119.382 119.914 -0.238 0.000 2.295 80 V HA -0.267 3.845 4.120 -0.014 0.000 0.246 80 V C 2.643 178.674 176.094 -0.105 0.000 1.049 80 V CA 1.825 64.007 62.300 -0.196 0.000 1.024 80 V CB -0.607 31.032 31.823 -0.307 0.000 0.648 80 V HN 0.742 nan 8.190 nan 0.000 0.447 81 L N 0.212 121.388 121.223 -0.079 0.000 1.990 81 L HA -0.198 4.133 4.340 -0.014 0.000 0.213 81 L C 2.293 179.127 176.870 -0.060 0.000 1.072 81 L CA 2.159 56.986 54.840 -0.021 0.000 0.755 81 L CB -0.674 41.428 42.059 0.072 0.000 0.889 81 L HN 0.177 nan 8.230 nan 0.000 0.432 82 I N -0.664 119.872 120.570 -0.057 0.000 2.090 82 I HA -0.271 3.891 4.170 -0.014 0.000 0.236 82 I C 2.536 178.592 176.117 -0.103 0.000 1.064 82 I CA 1.702 62.954 61.300 -0.080 0.000 1.324 82 I CB -1.686 36.279 38.000 -0.060 0.000 1.044 82 I HN 0.280 nan 8.210 nan 0.000 0.399 83 S N 1.425 117.067 115.700 -0.098 0.000 2.389 83 S HA -0.211 4.250 4.470 -0.014 0.000 0.231 83 S C 2.079 176.623 174.600 -0.095 0.000 1.052 83 S CA 2.175 60.315 58.200 -0.099 0.000 1.053 83 S CB -0.488 62.647 63.200 -0.109 0.000 0.886 83 S HN 0.692 nan 8.310 nan 0.000 0.456 84 S N 0.160 115.800 115.700 -0.101 0.000 2.461 84 S HA 0.139 4.601 4.470 -0.014 0.000 0.228 84 S C 1.681 176.208 174.600 -0.121 0.000 1.005 84 S CA 0.414 58.553 58.200 -0.102 0.000 0.942 84 S CB -0.186 62.957 63.200 -0.096 0.000 0.776 84 S HN 0.326 nan 8.310 nan 0.000 0.514 85 L N 0.685 121.826 121.223 -0.136 0.000 2.408 85 L HA 0.522 4.853 4.340 -0.014 0.000 0.215 85 L C 2.916 179.699 176.870 -0.144 0.000 1.081 85 L CA 1.304 56.047 54.840 -0.161 0.000 0.840 85 L CB -0.657 41.295 42.059 -0.178 0.000 1.002 85 L HN 0.770 nan 8.230 nan 0.000 0.468 86 S N -2.741 112.880 115.700 -0.132 0.000 2.511 86 S HA 0.353 4.814 4.470 -0.014 0.000 0.214 86 S C 0.914 175.461 174.600 -0.088 0.000 0.997 86 S CA 0.545 58.674 58.200 -0.119 0.000 0.908 86 S CB 0.288 63.410 63.200 -0.131 0.000 0.803 86 S HN 0.335 nan 8.310 nan 0.000 0.504 87 S N 0.856 116.508 115.700 -0.079 0.000 2.461 87 S HA 0.583 5.045 4.470 -0.014 0.000 0.245 87 S C -0.548 174.017 174.600 -0.057 0.000 1.039 87 S CA -0.758 57.407 58.200 -0.059 0.000 1.077 87 S CB 0.972 64.150 63.200 -0.037 0.000 1.171 87 S HN 0.722 nan 8.310 nan 0.000 0.433 88 A N 2.677 125.458 122.820 -0.064 0.000 2.409 88 A HA 0.690 5.002 4.320 -0.014 0.000 0.262 88 A C 0.251 177.803 177.584 -0.053 0.000 1.113 88 A CA -0.133 51.863 52.037 -0.068 0.000 0.790 88 A CB -0.169 18.787 19.000 -0.074 0.000 1.046 88 A HN 1.144 nan 8.150 nan 0.000 0.496 89 Y N 0.184 120.449 120.300 -0.057 0.000 2.307 89 Y HA 0.505 5.047 4.550 -0.014 0.000 0.324 89 Y C 1.364 177.233 175.900 -0.051 0.000 1.238 89 Y CA -0.073 57.994 58.100 -0.055 0.000 1.280 89 Y CB 1.192 39.610 38.460 -0.071 0.000 1.248 89 Y HN 0.933 nan 8.280 nan 0.000 0.508 90 S N 0.051 115.724 115.700 -0.045 0.000 2.527 90 S HA 0.162 4.624 4.470 -0.014 0.000 0.227 90 S C 0.033 174.619 174.600 -0.023 0.000 1.059 90 S CA 0.763 58.945 58.200 -0.031 0.000 0.919 90 S CB -0.093 63.090 63.200 -0.028 0.000 0.805 90 S HN 0.852 nan 8.310 nan 0.000 0.500 91 N N -0.776 117.902 118.700 -0.037 0.000 2.815 91 N HA 0.260 4.992 4.740 -0.014 0.000 0.253 91 N C 0.253 175.734 175.510 -0.049 0.000 1.202 91 N CA 0.604 53.638 53.050 -0.025 0.000 0.925 91 N CB 1.249 39.731 38.487 -0.010 0.000 1.622 91 N HN 0.072 nan 8.380 nan 0.000 0.497 92 I N 0.760 121.310 120.570 -0.033 0.000 4.351 92 I HA -0.339 3.822 4.170 -0.014 0.000 0.070 92 I C 1.783 177.844 176.117 -0.093 0.000 0.576 92 I CA 1.866 63.137 61.300 -0.048 0.000 1.120 92 I CB -1.537 36.418 38.000 -0.076 0.000 0.998 92 I HN 0.705 nan 8.210 nan 0.000 0.169 93 K N 0.769 121.082 120.400 -0.145 0.000 2.228 93 K HA 0.097 4.409 4.320 -0.014 0.000 0.202 93 K C 2.423 178.979 176.600 -0.074 0.000 1.051 93 K CA 1.415 57.590 56.287 -0.187 0.000 0.960 93 K CB -0.267 32.086 32.500 -0.244 0.000 0.743 93 K HN 0.762 nan 8.250 nan 0.000 0.458 94 R N 1.862 122.265 120.500 -0.162 0.000 2.096 94 R HA -0.193 4.139 4.340 -0.014 0.000 0.240 94 R C 1.617 177.556 176.300 -0.602 0.000 1.139 94 R CA 2.266 58.132 56.100 -0.391 0.000 0.952 94 R CB -1.484 28.612 30.300 -0.339 0.000 0.854 94 R HN 0.179 nan 8.270 nan 0.000 0.436 95 D N 0.097 120.348 120.400 -0.249 0.000 2.178 95 D HA -0.062 4.570 4.640 -0.014 0.000 0.201 95 D C 1.914 178.108 176.300 -0.177 0.000 0.980 95 D CA 1.797 55.720 54.000 -0.128 0.000 0.842 95 D CB -0.104 40.854 40.800 0.263 0.000 0.948 95 D HN 0.455 nan 8.370 nan 0.000 0.472 96 S N -0.358 115.330 115.700 -0.021 0.000 2.496 96 S HA 0.082 4.544 4.470 -0.014 0.000 0.224 96 S C 1.995 176.633 174.600 0.064 0.000 0.996 96 S CA 0.030 58.307 58.200 0.129 0.000 0.927 96 S CB 0.249 63.664 63.200 0.358 0.000 0.774 96 S HN 0.236 nan 8.310 nan 0.000 0.524 97 I N 0.210 120.743 120.570 -0.061 0.000 2.277 97 I HA -0.110 4.052 4.170 -0.014 0.000 0.243 97 I C 1.884 177.960 176.117 -0.067 0.000 1.094 97 I CA 0.984 62.207 61.300 -0.127 0.000 1.393 97 I CB -0.266 37.616 38.000 -0.196 0.000 1.078 97 I HN 0.203 nan 8.210 nan 0.000 0.417 98 Y N 0.326 120.544 120.300 -0.137 0.000 2.128 98 Y HA -0.273 4.271 4.550 -0.009 0.000 0.284 98 Y C 2.359 178.274 175.900 0.025 0.000 1.154 98 Y CA 0.976 59.028 58.100 -0.081 0.000 1.149 98 Y CB -1.172 37.001 38.460 -0.478 0.000 0.976 98 Y HN 0.111 nan 8.280 nan 0.000 0.505 99 L N -0.140 121.080 121.223 -0.004 0.000 1.990 99 L HA -0.219 4.112 4.340 -0.014 0.000 0.213 99 L C 2.306 179.339 176.870 0.273 0.000 1.072 99 L CA 1.592 56.618 54.840 0.311 0.000 0.755 99 L CB -1.201 41.048 42.059 0.316 0.000 0.889 99 L HN 0.236 nan 8.230 nan 0.000 0.432 100 L N -0.013 121.295 121.223 0.142 0.000 2.042 100 L HA -0.052 4.280 4.340 -0.014 0.000 0.210 100 L C 2.337 179.279 176.870 0.121 0.000 1.076 100 L CA 2.095 56.988 54.840 0.088 0.000 0.749 100 L CB -1.423 40.612 42.059 -0.041 0.000 0.893 100 L HN 0.369 nan 8.230 nan 0.000 0.432 101 G N -1.761 107.096 108.800 0.096 0.000 2.448 101 G HA2 -0.297 3.654 3.960 -0.014 0.000 0.219 101 G HA3 -0.297 3.654 3.960 -0.014 0.000 0.219 101 G C 1.261 176.203 174.900 0.069 0.000 1.127 101 G CA 0.683 45.780 45.100 -0.005 0.000 0.766 101 G HN 0.576 nan 8.290 nan 0.000 0.552 102 W N -0.248 121.152 121.300 0.167 0.000 2.658 102 W HA 0.156 4.799 4.660 -0.027 0.000 0.263 102 W C 2.391 178.746 176.519 -0.274 0.000 1.274 102 W CA -0.234 56.972 57.345 -0.232 0.000 1.343 102 W CB 0.156 29.162 29.460 -0.757 0.000 1.106 102 W HN -0.016 nan 8.180 nan 0.000 0.615 103 V N -0.388 119.611 119.914 0.142 0.000 2.323 103 V HA -0.274 3.838 4.120 -0.014 0.000 0.244 103 V C 2.002 178.232 176.094 0.227 0.000 1.041 103 V CA 1.437 63.858 62.300 0.202 0.000 1.025 103 V CB -1.079 30.866 31.823 0.203 0.000 0.656 103 V HN -0.027 nan 8.190 nan 0.000 0.451 104 V N 0.021 120.071 119.914 0.226 0.000 2.250 104 V HA -0.304 3.807 4.120 -0.014 0.000 0.250 104 V C 2.659 178.865 176.094 0.186 0.000 1.060 104 V CA 2.208 64.644 62.300 0.227 0.000 1.030 104 V CB -0.709 31.212 31.823 0.163 0.000 0.643 104 V HN 0.554 nan 8.190 nan 0.000 0.445 105 E N 0.137 120.434 120.200 0.163 0.000 2.085 105 E HA -0.217 4.125 4.350 -0.014 0.000 0.194 105 E C 2.274 179.013 176.600 0.232 0.000 0.994 105 E CA 1.672 58.193 56.400 0.202 0.000 0.801 105 E CB -0.567 29.272 29.700 0.232 0.000 0.743 105 E HN 0.626 nan 8.360 nan 0.000 0.453 106 A N 0.434 123.396 122.820 0.237 0.000 2.066 106 A HA -0.035 4.276 4.320 -0.014 0.000 0.218 106 A C 2.252 179.944 177.584 0.181 0.000 1.157 106 A CA 0.498 52.674 52.037 0.232 0.000 0.670 106 A CB -0.398 18.769 19.000 0.279 0.000 0.804 106 A HN 0.150 nan 8.150 nan 0.000 0.453 107 I N -0.998 119.687 120.570 0.191 0.000 2.233 107 I HA -0.227 3.934 4.170 -0.014 0.000 0.243 107 I C 2.746 178.919 176.117 0.094 0.000 1.093 107 I CA 1.351 62.748 61.300 0.161 0.000 1.380 107 I CB -0.221 37.916 38.000 0.229 0.000 1.067 107 I HN 0.406 nan 8.210 nan 0.000 0.413 108 Q N 1.199 121.086 119.800 0.145 0.000 2.119 108 Q HA -0.202 4.129 4.340 -0.014 0.000 0.201 108 Q C 2.282 178.348 176.000 0.110 0.000 0.972 108 Q CA 1.847 57.749 55.803 0.165 0.000 0.847 108 Q CB 0.001 28.869 28.738 0.217 0.000 0.903 108 Q HN 0.541 nan 8.270 nan 0.000 0.433 109 A N 1.217 124.109 122.820 0.121 0.000 1.877 109 A HA -0.193 4.118 4.320 -0.014 0.000 0.216 109 A C 2.095 179.710 177.584 0.051 0.000 1.186 109 A CA 1.662 53.760 52.037 0.102 0.000 0.620 109 A CB -0.829 18.247 19.000 0.127 0.000 0.822 109 A HN 0.480 nan 8.150 nan 0.000 0.443 110 L N -1.602 119.636 121.223 0.026 0.000 2.131 110 L HA -0.019 4.312 4.340 -0.014 0.000 0.210 110 L C 2.095 178.919 176.870 -0.076 0.000 1.092 110 L CA 1.672 56.490 54.840 -0.038 0.000 0.759 110 L CB -0.745 41.278 42.059 -0.060 0.000 0.903 110 L HN 0.287 nan 8.230 nan 0.000 0.435 111 I N -0.481 120.040 120.570 -0.081 0.000 2.315 111 I HA -0.206 3.956 4.170 -0.014 0.000 0.248 111 I C 2.324 178.403 176.117 -0.063 0.000 1.117 111 I CA 1.172 62.389 61.300 -0.137 0.000 1.404 111 I CB -0.102 37.713 38.000 -0.309 0.000 1.071 111 I HN 0.295 nan 8.210 nan 0.000 0.419 112 L N -0.136 121.089 121.223 0.002 0.000 2.341 112 L HA -0.072 4.260 4.340 -0.014 0.000 0.214 112 L C 2.313 179.230 176.870 0.077 0.000 1.115 112 L CA 0.776 55.649 54.840 0.054 0.000 0.820 112 L CB -0.196 41.919 42.059 0.092 0.000 0.944 112 L HN 0.202 nan 8.230 nan 0.000 0.452 113 I N 0.030 120.644 120.570 0.074 0.000 2.315 113 I HA -0.228 3.933 4.170 -0.014 0.000 0.248 113 I C 2.746 178.907 176.117 0.074 0.000 1.117 113 I CA 1.101 62.476 61.300 0.125 0.000 1.404 113 I CB -0.295 37.775 38.000 0.116 0.000 1.071 113 I HN 0.177 nan 8.210 nan 0.000 0.419 114 A N 0.344 123.166 122.820 0.003 0.000 1.897 114 A HA -0.266 4.045 4.320 -0.014 0.000 0.215 114 A C 1.996 179.559 177.584 -0.035 0.000 1.181 114 A CA 2.081 54.101 52.037 -0.029 0.000 0.620 114 A CB -0.711 18.254 19.000 -0.058 0.000 0.821 114 A HN 0.438 nan 8.150 nan 0.000 0.443 115 D N -0.223 120.168 120.400 -0.016 0.000 2.149 115 D HA -0.161 4.471 4.640 -0.014 0.000 0.198 115 D C 1.156 177.450 176.300 -0.011 0.000 0.990 115 D CA 1.540 55.537 54.000 -0.005 0.000 0.839 115 D CB -0.084 40.729 40.800 0.021 0.000 0.948 115 D HN 0.363 nan 8.370 nan 0.000 0.460 116 D N -0.568 119.836 120.400 0.007 0.000 2.234 116 D HA -0.034 4.597 4.640 -0.014 0.000 0.205 116 D C 2.151 178.283 176.300 -0.280 0.000 0.962 116 D CA 0.411 54.426 54.000 0.025 0.000 0.855 116 D CB 0.047 40.973 40.800 0.211 0.000 0.951 116 D HN 0.409 nan 8.370 nan 0.000 0.500 117 I N 0.353 120.671 120.570 -0.420 0.000 2.193 117 I HA -0.212 3.949 4.170 -0.014 0.000 0.240 117 I C 2.431 178.336 176.117 -0.353 0.000 1.084 117 I CA 0.765 61.649 61.300 -0.693 0.000 1.365 117 I CB -0.227 37.540 38.000 -0.387 0.000 1.064 117 I HN -0.123 nan 8.210 nan 0.000 0.410 118 M N 0.320 119.815 119.600 -0.175 0.000 2.195 118 M HA -0.232 4.240 4.480 -0.014 0.000 0.260 118 M C 0.843 177.103 176.300 -0.067 0.000 1.066 118 M CA 1.705 56.952 55.300 -0.089 0.000 1.089 118 M CB -0.319 32.254 32.600 -0.045 0.000 1.377 118 M HN 0.167 nan 8.290 nan 0.000 0.411 119 D N -0.982 119.378 120.400 -0.066 0.000 2.398 119 D HA 0.145 4.777 4.640 -0.014 0.000 0.210 119 D C 0.300 176.604 176.300 0.007 0.000 1.094 119 D CA 0.190 54.182 54.000 -0.014 0.000 0.839 119 D CB 0.385 41.195 40.800 0.016 0.000 0.963 119 D HN 0.055 nan 8.370 nan 0.000 0.506 120 S N -0.025 115.654 115.700 -0.036 0.000 3.561 120 S HA -0.135 4.326 4.470 -0.014 0.000 0.318 120 S C 1.045 175.783 174.600 0.230 0.000 1.181 120 S CA 0.375 58.628 58.200 0.089 0.000 0.916 120 S CB -1.521 61.728 63.200 0.082 0.000 0.966 120 S HN 0.573 nan 8.310 nan 0.000 0.550 121 G N 0.311 109.250 108.800 0.233 0.000 2.771 121 G HA2 0.284 4.236 3.960 -0.014 0.000 0.242 121 G HA3 0.284 4.236 3.960 -0.014 0.000 0.242 121 G C 0.721 175.765 174.900 0.239 0.000 1.233 121 G CA 0.102 45.348 45.100 0.243 0.000 0.858 121 G HN 0.302 nan 8.290 nan 0.000 0.591 122 K N -0.542 119.941 120.400 0.140 0.000 2.412 122 K HA 0.210 4.521 4.320 -0.014 0.000 0.201 122 K C -0.104 176.292 176.600 -0.340 0.000 1.275 122 K CA 0.521 56.784 56.287 -0.040 0.000 0.910 122 K CB 0.541 33.139 32.500 0.164 0.000 1.346 122 K HN 0.430 nan 8.250 nan 0.000 0.490 123 F N 0.412 120.411 119.950 0.081 0.000 2.577 123 F HA 0.545 5.059 4.527 -0.022 0.000 0.318 123 F C -0.172 175.683 175.800 0.092 0.000 1.065 123 F CA -1.082 56.964 58.000 0.078 0.000 0.929 123 F CB 2.015 41.042 39.000 0.045 0.000 1.237 123 F HN -0.277 nan 8.300 nan 0.000 0.468 124 R N 0.964 121.618 120.500 0.257 0.000 2.522 124 R HA 0.492 4.823 4.340 -0.014 0.000 0.273 124 R C -0.593 175.785 176.300 0.131 0.000 1.133 124 R CA -1.014 55.194 56.100 0.179 0.000 0.969 124 R CB 0.924 31.329 30.300 0.174 0.000 1.235 124 R HN 0.647 nan 8.270 nan 0.000 0.433 125 R N 2.751 123.301 120.500 0.084 0.000 3.878 125 R HA -0.245 4.086 4.340 -0.014 0.000 0.330 125 R C 0.763 177.071 176.300 0.013 0.000 1.186 125 R CA 1.287 57.400 56.100 0.022 0.000 0.885 125 R CB -1.626 28.669 30.300 -0.008 0.000 1.377 125 R HN 1.224 nan 8.270 nan 0.000 0.523 126 G N -1.731 107.113 108.800 0.073 0.000 2.358 126 G HA2 -0.285 3.667 3.960 -0.014 0.000 0.224 126 G HA3 -0.285 3.667 3.960 -0.014 0.000 0.224 126 G C 0.226 175.256 174.900 0.216 0.000 1.073 126 G CA 0.137 45.283 45.100 0.077 0.000 0.635 126 G HN 0.867 nan 8.290 nan 0.000 0.509 127 A N 1.178 124.096 122.820 0.164 0.000 2.256 127 A HA 0.838 5.150 4.320 -0.014 0.000 0.318 127 A C -2.470 175.247 177.584 0.221 0.000 1.103 127 A CA -1.160 50.982 52.037 0.175 0.000 0.860 127 A CB 0.739 19.652 19.000 -0.146 0.000 1.182 127 A HN 0.177 nan 8.150 nan 0.000 0.501 128 P HA 0.209 nan 4.420 nan 0.000 0.271 128 P C -0.698 176.589 177.300 -0.021 0.000 1.218 128 P CA -0.242 62.651 63.100 -0.345 0.000 0.780 128 P CB 0.290 31.810 31.700 -0.300 0.000 0.901 129 C N 3.657 122.872 119.300 -0.141 0.000 2.634 129 C HA -0.037 4.414 4.460 -0.014 0.000 0.418 129 C C 2.072 177.127 174.990 0.109 0.000 1.373 129 C CA -0.208 58.864 59.018 0.089 0.000 1.756 129 C CB -1.228 26.581 27.740 0.116 0.000 2.589 129 C HN 0.771 nan 8.230 nan 0.000 0.602 130 W N 2.891 124.270 121.300 0.130 0.000 2.308 130 W HA -0.256 4.391 4.660 -0.022 0.000 0.301 130 W C 1.978 178.535 176.519 0.063 0.000 1.220 130 W CA 2.376 59.757 57.345 0.059 0.000 1.240 130 W CB -0.363 29.170 29.460 0.122 0.000 1.142 130 W HN 1.037 nan 8.180 nan 0.000 0.521 131 Y N -0.710 119.652 120.300 0.104 0.000 2.373 131 Y HA -0.070 4.471 4.550 -0.014 0.000 0.293 131 Y C 2.136 177.986 175.900 -0.084 0.000 1.129 131 Y CA 1.605 59.712 58.100 0.011 0.000 1.226 131 Y CB -1.299 37.205 38.460 0.072 0.000 1.000 131 Y HN -0.123 nan 8.280 nan 0.000 0.549 132 I N 0.760 120.891 120.570 -0.732 0.000 2.333 132 I HA -0.189 3.973 4.170 -0.014 0.000 0.246 132 I C 2.537 178.400 176.117 -0.423 0.000 1.106 132 I CA 1.358 62.265 61.300 -0.655 0.000 1.411 132 I CB -0.408 37.183 38.000 -0.682 0.000 1.082 132 I HN 0.349 nan 8.210 nan 0.000 0.420 133 V N -1.559 118.087 119.914 -0.446 0.000 2.453 133 V HA -0.191 3.920 4.120 -0.014 0.000 0.247 133 V C 1.660 177.342 176.094 -0.686 0.000 1.048 133 V CA 1.746 63.732 62.300 -0.524 0.000 1.049 133 V CB -0.915 30.572 31.823 -0.561 0.000 0.672 133 V HN 0.406 nan 8.190 nan 0.000 0.457 134 H N 0.587 119.263 119.070 -0.657 0.000 2.893 134 H HA 0.596 5.141 4.556 -0.017 0.000 0.270 134 H C 0.969 176.115 175.328 -0.303 0.000 1.095 134 H CA 0.424 56.136 56.048 -0.559 0.000 1.186 134 H CB 0.748 29.965 29.762 -0.908 0.000 1.562 134 H HN 0.861 nan 8.280 nan 0.000 0.536 135 G N 1.174 109.884 108.800 -0.151 0.000 2.705 135 G HA2 -0.270 3.681 3.960 -0.014 0.000 0.686 135 G HA3 -0.270 3.681 3.960 -0.014 0.000 0.686 135 G C 0.695 175.640 174.900 0.075 0.000 1.285 135 G CA -0.026 45.056 45.100 -0.029 0.000 0.800 135 G HN 0.480 nan 8.290 nan 0.000 0.611 136 Q N -0.096 119.788 119.800 0.141 0.000 2.311 136 Q HA 0.070 4.402 4.340 -0.014 0.000 0.203 136 Q C 2.350 178.432 176.000 0.137 0.000 0.954 136 Q CA 1.981 57.890 55.803 0.176 0.000 0.885 136 Q CB -0.083 28.750 28.738 0.158 0.000 0.963 136 Q HN 0.535 nan 8.270 nan 0.000 0.471 137 S N 1.427 117.189 115.700 0.103 0.000 2.368 137 S HA -0.102 4.360 4.470 -0.014 0.000 0.225 137 S C 1.622 176.301 174.600 0.132 0.000 1.030 137 S CA 1.289 59.549 58.200 0.099 0.000 0.999 137 S CB -0.267 62.972 63.200 0.065 0.000 0.844 137 S HN 0.486 nan 8.310 nan 0.000 0.459 138 N N 1.391 120.174 118.700 0.139 0.000 2.300 138 N HA 0.109 4.841 4.740 -0.014 0.000 0.179 138 N C 1.861 177.568 175.510 0.329 0.000 1.016 138 N CA 1.006 54.175 53.050 0.197 0.000 0.876 138 N CB -0.400 38.197 38.487 0.182 0.000 0.979 138 N HN 0.396 nan 8.380 nan 0.000 0.432 139 A N 1.290 124.298 122.820 0.313 0.000 1.902 139 A HA -0.078 4.233 4.320 -0.014 0.000 0.217 139 A C 2.282 180.053 177.584 0.312 0.000 1.181 139 A CA 0.938 53.241 52.037 0.444 0.000 0.623 139 A CB -0.617 18.623 19.000 0.401 0.000 0.818 139 A HN 0.183 nan 8.150 nan 0.000 0.443 140 I N -0.263 120.449 120.570 0.237 0.000 2.226 140 I HA -0.244 3.917 4.170 -0.014 0.000 0.245 140 I C 2.358 178.653 176.117 0.297 0.000 1.100 140 I CA 1.652 63.084 61.300 0.220 0.000 1.374 140 I CB -0.338 37.793 38.000 0.219 0.000 1.057 140 I HN 0.440 nan 8.210 nan 0.000 0.413 141 N N 0.718 119.602 118.700 0.307 0.000 2.244 141 N HA -0.194 4.538 4.740 -0.014 0.000 0.183 141 N C 1.389 177.134 175.510 0.392 0.000 1.016 141 N CA 1.392 54.650 53.050 0.346 0.000 0.866 141 N CB 0.009 38.658 38.487 0.270 0.000 0.980 141 N HN 0.187 nan 8.380 nan 0.000 0.430 142 D N -0.192 120.447 120.400 0.398 0.000 2.234 142 D HA -0.001 4.631 4.640 -0.014 0.000 0.205 142 D C 1.863 178.322 176.300 0.265 0.000 0.962 142 D CA 0.385 54.663 54.000 0.464 0.000 0.855 142 D CB -0.074 41.030 40.800 0.506 0.000 0.951 142 D HN 0.393 nan 8.370 nan 0.000 0.500 143 I N 0.008 120.623 120.570 0.074 0.000 2.163 143 I HA -0.286 3.875 4.170 -0.014 0.000 0.243 143 I C 1.565 177.514 176.117 -0.280 0.000 1.085 143 I CA 1.121 62.289 61.300 -0.221 0.000 1.347 143 I CB -0.183 37.470 38.000 -0.578 0.000 1.044 143 I HN -0.076 nan 8.210 nan 0.000 0.408 144 F N -0.801 119.247 119.950 0.162 0.000 2.789 144 F HA 0.004 4.524 4.527 -0.011 0.000 0.300 144 F C 1.913 177.771 175.800 0.097 0.000 1.132 144 F CA 0.123 58.191 58.000 0.112 0.000 1.404 144 F CB -0.650 38.408 39.000 0.097 0.000 1.114 144 F HN -0.015 nan 8.300 nan 0.000 0.584 145 F N 0.713 120.725 119.950 0.104 0.000 2.113 145 F HA -0.154 4.363 4.527 -0.016 0.000 0.297 145 F C 1.837 177.608 175.800 -0.048 0.000 1.103 145 F CA 1.748 59.705 58.000 -0.071 0.000 1.248 145 F CB -0.470 38.347 39.000 -0.305 0.000 0.999 145 F HN -0.102 nan 8.300 nan 0.000 0.475 146 L N 0.045 121.254 121.223 -0.024 0.000 2.109 146 L HA -0.165 4.167 4.340 -0.014 0.000 0.207 146 L C 2.469 179.311 176.870 -0.046 0.000 1.086 146 L CA 1.457 56.254 54.840 -0.071 0.000 0.760 146 L CB -0.628 41.482 42.059 0.085 0.000 0.910 146 L HN 0.108 nan 8.230 nan 0.000 0.437 147 K N -0.116 120.300 120.400 0.026 0.000 2.026 147 K HA -0.201 4.110 4.320 -0.014 0.000 0.208 147 K C 2.068 178.701 176.600 0.055 0.000 1.048 147 K CA 1.614 57.976 56.287 0.126 0.000 0.929 147 K CB -0.058 32.602 32.500 0.268 0.000 0.713 147 K HN -0.018 nan 8.250 nan 0.000 0.439 148 M N -0.057 119.531 119.600 -0.021 0.000 2.236 148 M HA 0.039 4.511 4.480 -0.014 0.000 0.266 148 M C 1.729 177.915 176.300 -0.191 0.000 1.070 148 M CA 0.892 56.138 55.300 -0.090 0.000 1.137 148 M CB -0.270 32.282 32.600 -0.079 0.000 1.378 148 M HN 0.223 nan 8.290 nan 0.000 0.426 149 L N -0.555 120.467 121.223 -0.336 0.000 2.012 149 L HA -0.210 4.122 4.340 -0.014 0.000 0.210 149 L C 2.520 179.310 176.870 -0.133 0.000 1.073 149 L CA 2.275 56.914 54.840 -0.335 0.000 0.748 149 L CB -0.886 40.822 42.059 -0.584 0.000 0.891 149 L HN 0.512 nan 8.230 nan 0.000 0.431 150 S N -1.101 114.559 115.700 -0.066 0.000 2.368 150 S HA -0.222 4.239 4.470 -0.014 0.000 0.225 150 S C 2.095 176.642 174.600 -0.088 0.000 1.030 150 S CA 1.536 59.746 58.200 0.016 0.000 0.999 150 S CB -1.055 62.213 63.200 0.112 0.000 0.844 150 S HN 0.473 nan 8.310 nan 0.000 0.459 151 L N 1.990 123.121 121.223 -0.153 0.000 2.017 151 L HA -0.120 4.212 4.340 -0.014 0.000 0.208 151 L C 3.202 179.970 176.870 -0.169 0.000 1.073 151 L CA 1.721 56.411 54.840 -0.250 0.000 0.745 151 L CB -0.727 41.203 42.059 -0.216 0.000 0.894 151 L HN 0.631 nan 8.230 nan 0.000 0.432 152 S N -0.626 114.996 115.700 -0.130 0.000 2.406 152 S HA -0.110 4.352 4.470 -0.014 0.000 0.228 152 S C 1.915 176.536 174.600 0.035 0.000 1.020 152 S CA 0.647 58.806 58.200 -0.067 0.000 0.965 152 S CB -0.502 62.644 63.200 -0.090 0.000 0.798 152 S HN 0.355 nan 8.310 nan 0.000 0.488 153 L N 1.083 122.317 121.223 0.018 0.000 2.156 153 L HA 0.036 4.367 4.340 -0.014 0.000 0.208 153 L C 3.223 180.141 176.870 0.080 0.000 1.095 153 L CA 1.298 56.184 54.840 0.077 0.000 0.770 153 L CB -0.772 41.364 42.059 0.129 0.000 0.914 153 L HN 0.499 nan 8.230 nan 0.000 0.439 154 I N -2.569 118.019 120.570 0.029 0.000 2.676 154 I HA -0.221 3.940 4.170 -0.014 0.000 0.259 154 I C 2.200 178.364 176.117 0.078 0.000 1.194 154 I CA 1.431 62.723 61.300 -0.013 0.000 1.473 154 I CB -1.096 36.823 38.000 -0.136 0.000 1.096 154 I HN 0.139 nan 8.210 nan 0.000 0.443 155 F N 0.760 120.661 119.950 -0.082 0.000 2.661 155 F HA 0.035 4.553 4.527 -0.015 0.000 0.298 155 F C 2.387 178.174 175.800 -0.022 0.000 1.137 155 F CA 0.935 58.901 58.000 -0.056 0.000 1.454 155 F CB 0.042 39.007 39.000 -0.058 0.000 1.103 155 F HN 0.364 nan 8.300 nan 0.000 0.577 156 E N 0.107 120.374 120.200 0.112 0.000 2.107 156 E HA -0.138 4.203 4.350 -0.014 0.000 0.191 156 E C 2.265 178.890 176.600 0.042 0.000 0.982 156 E CA 0.978 57.419 56.400 0.069 0.000 0.809 156 E CB -0.392 29.366 29.700 0.096 0.000 0.756 156 E HN 0.421 nan 8.360 nan 0.000 0.459 157 L N 0.851 122.105 121.223 0.053 0.000 2.362 157 L HA -0.091 4.241 4.340 -0.014 0.000 0.219 157 L C 2.586 179.504 176.870 0.081 0.000 1.134 157 L CA 0.454 55.365 54.840 0.118 0.000 0.807 157 L CB -0.536 41.587 42.059 0.108 0.000 0.927 157 L HN 0.021 nan 8.230 nan 0.000 0.447 158 S N 0.597 116.267 115.700 -0.049 0.000 2.372 158 S HA -0.265 4.196 4.470 -0.014 0.000 0.227 158 S C 2.274 176.837 174.600 -0.063 0.000 1.044 158 S CA 2.097 60.232 58.200 -0.108 0.000 1.050 158 S CB -0.268 62.767 63.200 -0.276 0.000 0.901 158 S HN 0.684 nan 8.310 nan 0.000 0.447 159 S N 0.004 115.669 115.700 -0.058 0.000 2.442 159 S HA -0.012 4.449 4.470 -0.014 0.000 0.236 159 S C 1.612 176.171 174.600 -0.069 0.000 1.007 159 S CA 1.147 59.314 58.200 -0.056 0.000 0.965 159 S CB -0.311 62.864 63.200 -0.042 0.000 0.773 159 S HN 0.420 nan 8.310 nan 0.000 0.504 160 V N -1.036 118.841 119.914 -0.063 0.000 2.788 160 V HA 0.316 4.427 4.120 -0.014 0.000 0.241 160 V C 1.563 177.443 176.094 -0.358 0.000 1.083 160 V CA 0.674 62.847 62.300 -0.213 0.000 1.103 160 V CB -0.641 31.038 31.823 -0.240 0.000 0.800 160 V HN 0.452 nan 8.190 nan 0.000 0.476 161 F N 0.644 120.555 119.950 -0.064 0.000 2.717 161 F HA 0.623 5.141 4.527 -0.015 0.000 0.297 161 F C 1.329 177.091 175.800 -0.063 0.000 1.113 161 F CA 0.680 58.642 58.000 -0.063 0.000 1.319 161 F CB 0.566 39.525 39.000 -0.069 0.000 1.097 161 F HN 0.291 nan 8.300 nan 0.000 0.595 162 G N 0.683 109.526 108.800 0.072 0.000 2.629 162 G HA2 -0.223 3.728 3.960 -0.014 0.000 0.686 162 G HA3 -0.223 3.728 3.960 -0.014 0.000 0.686 162 G C 0.035 174.931 174.900 -0.007 0.000 1.232 162 G CA -0.442 44.666 45.100 0.012 0.000 0.803 162 G HN 0.011 nan 8.290 nan 0.000 0.638 163 N N 0.159 118.835 118.700 -0.039 0.000 2.142 163 N HA -0.067 4.665 4.740 -0.014 0.000 0.186 163 N C 1.582 177.074 175.510 -0.029 0.000 1.023 163 N CA 1.673 54.687 53.050 -0.060 0.000 0.852 163 N CB -0.189 38.261 38.487 -0.062 0.000 0.998 163 N HN 0.592 nan 8.380 nan 0.000 0.424 164 D N 0.497 120.892 120.400 -0.009 0.000 2.219 164 D HA -0.010 4.622 4.640 -0.014 0.000 0.205 164 D C 1.792 178.096 176.300 0.006 0.000 0.970 164 D CA 0.300 54.302 54.000 0.003 0.000 0.851 164 D CB 0.010 40.816 40.800 0.010 0.000 0.943 164 D HN 0.209 nan 8.370 nan 0.000 0.488 165 I N 0.019 120.594 120.570 0.007 0.000 2.617 165 I HA -0.092 4.070 4.170 -0.014 0.000 0.256 165 I C 2.177 178.265 176.117 -0.049 0.000 1.167 165 I CA 0.508 61.803 61.300 -0.008 0.000 1.469 165 I CB -0.698 37.320 38.000 0.030 0.000 1.098 165 I HN -0.063 nan 8.210 nan 0.000 0.436 166 V N 0.657 120.544 119.914 -0.045 0.000 2.407 166 V HA -0.172 3.940 4.120 -0.014 0.000 0.245 166 V C 2.547 178.627 176.094 -0.024 0.000 1.041 166 V CA 1.248 63.508 62.300 -0.065 0.000 1.040 166 V CB -0.352 31.415 31.823 -0.093 0.000 0.671 166 V HN 0.279 nan 8.190 nan 0.000 0.455 167 M N -0.629 118.971 119.600 -0.000 0.000 2.213 167 M HA -0.197 4.274 4.480 -0.014 0.000 0.263 167 M C 2.190 178.517 176.300 0.044 0.000 1.062 167 M CA 1.768 57.088 55.300 0.034 0.000 1.105 167 M CB -0.422 32.197 32.600 0.031 0.000 1.385 167 M HN 0.212 nan 8.290 nan 0.000 0.417 168 K N 0.200 120.618 120.400 0.031 0.000 2.103 168 K HA -0.045 4.267 4.320 -0.014 0.000 0.204 168 K C 1.885 178.534 176.600 0.082 0.000 1.052 168 K CA 0.844 57.165 56.287 0.057 0.000 0.945 168 K CB 0.048 32.576 32.500 0.046 0.000 0.722 168 K HN 0.190 nan 8.250 nan 0.000 0.443 169 I N 2.010 122.582 120.570 0.003 0.000 2.179 169 I HA -0.282 3.879 4.170 -0.014 0.000 0.242 169 I C 2.267 178.435 176.117 0.084 0.000 1.088 169 I CA 1.638 62.890 61.300 -0.080 0.000 1.357 169 I CB -1.069 36.726 38.000 -0.341 0.000 1.051 169 I HN 0.293 nan 8.210 nan 0.000 0.409 170 Q N 0.289 120.129 119.800 0.066 0.000 2.096 170 Q HA -0.258 4.074 4.340 -0.014 0.000 0.204 170 Q C 2.261 178.394 176.000 0.222 0.000 0.982 170 Q CA 1.553 57.437 55.803 0.136 0.000 0.850 170 Q CB -0.236 28.556 28.738 0.090 0.000 0.901 170 Q HN 0.462 nan 8.270 nan 0.000 0.422 171 K N 0.906 121.407 120.400 0.167 0.000 2.097 171 K HA -0.140 4.171 4.320 -0.014 0.000 0.206 171 K C 1.938 178.648 176.600 0.184 0.000 1.049 171 K CA 0.938 57.312 56.287 0.145 0.000 0.933 171 K CB -0.008 32.553 32.500 0.102 0.000 0.717 171 K HN 0.140 nan 8.250 nan 0.000 0.442 172 I N 0.048 120.786 120.570 0.279 0.000 2.233 172 I HA -0.259 3.902 4.170 -0.014 0.000 0.243 172 I C 2.240 178.563 176.117 0.344 0.000 1.093 172 I CA 1.016 62.513 61.300 0.328 0.000 1.380 172 I CB -0.412 37.870 38.000 0.470 0.000 1.067 172 I HN 0.195 nan 8.210 nan 0.000 0.413 173 Y N 2.442 122.992 120.300 0.418 0.000 2.069 173 Y HA -0.377 4.164 4.550 -0.015 0.000 0.278 173 Y C 2.452 178.462 175.900 0.184 0.000 1.175 173 Y CA 2.039 60.356 58.100 0.361 0.000 1.134 173 Y CB -0.372 38.296 38.460 0.347 0.000 0.965 173 Y HN 0.192 nan 8.280 nan 0.000 0.498 174 N N 0.489 119.350 118.700 0.268 0.000 2.039 174 N HA -0.224 4.508 4.740 -0.014 0.000 0.193 174 N C 1.967 177.505 175.510 0.046 0.000 1.044 174 N CA 1.689 54.816 53.050 0.128 0.000 0.847 174 N CB -0.830 37.738 38.487 0.135 0.000 1.030 174 N HN 0.606 nan 8.380 nan 0.000 0.422 175 E N 0.694 120.899 120.200 0.007 0.000 2.070 175 E HA -0.164 4.178 4.350 -0.014 0.000 0.197 175 E C 1.701 178.154 176.600 -0.244 0.000 1.004 175 E CA 1.511 57.827 56.400 -0.141 0.000 0.805 175 E CB 0.050 29.588 29.700 -0.270 0.000 0.744 175 E HN 0.210 nan 8.360 nan 0.000 0.451 176 S N 0.440 116.038 115.700 -0.171 0.000 2.356 176 S HA -0.118 4.343 4.470 -0.014 0.000 0.223 176 S C 2.014 176.595 174.600 -0.032 0.000 1.032 176 S CA 1.289 59.416 58.200 -0.122 0.000 1.005 176 S CB -0.194 62.984 63.200 -0.036 0.000 0.867 176 S HN 0.320 nan 8.310 nan 0.000 0.449 177 I N 0.076 120.590 120.570 -0.092 0.000 2.617 177 I HA -0.065 4.096 4.170 -0.014 0.000 0.256 177 I C 2.015 178.170 176.117 0.063 0.000 1.167 177 I CA 0.723 61.960 61.300 -0.106 0.000 1.469 177 I CB -0.247 37.583 38.000 -0.284 0.000 1.098 177 I HN 0.185 nan 8.210 nan 0.000 0.436 178 F N 1.468 121.419 119.950 0.003 0.000 2.186 178 F HA -0.179 4.339 4.527 -0.015 0.000 0.299 178 F C 2.078 178.013 175.800 0.225 0.000 1.090 178 F CA 1.430 59.493 58.000 0.105 0.000 1.307 178 F CB -0.288 38.794 39.000 0.136 0.000 1.019 178 F HN -0.093 nan 8.300 nan 0.000 0.489 179 F N 0.539 120.446 119.950 -0.073 0.000 2.146 179 F HA -0.140 4.378 4.527 -0.015 0.000 0.298 179 F C 2.620 178.341 175.800 -0.133 0.000 1.096 179 F CA 1.689 59.601 58.000 -0.147 0.000 1.275 179 F CB -1.579 37.373 39.000 -0.080 0.000 1.008 179 F HN -0.130 nan 8.300 nan 0.000 0.480 180 T N -0.269 114.351 114.554 0.110 0.000 2.746 180 T HA -0.129 4.212 4.350 -0.014 0.000 0.267 180 T C 2.335 177.010 174.700 -0.042 0.000 1.039 180 T CA 1.382 63.497 62.100 0.024 0.000 1.142 180 T CB -0.628 68.195 68.868 -0.075 0.000 0.866 180 T HN 0.038 nan 8.240 nan 0.000 0.444 181 V N 1.466 121.337 119.914 -0.071 0.000 2.343 181 V HA -0.100 4.012 4.120 -0.014 0.000 0.247 181 V C 2.369 178.399 176.094 -0.107 0.000 1.051 181 V CA 1.479 63.733 62.300 -0.077 0.000 1.036 181 V CB -0.646 31.143 31.823 -0.056 0.000 0.654 181 V HN 0.443 nan 8.190 nan 0.000 0.451 182 L N 0.350 121.440 121.223 -0.222 0.000 2.240 182 L HA 0.075 4.406 4.340 -0.014 0.000 0.211 182 L C 2.546 179.375 176.870 -0.068 0.000 1.106 182 L CA 1.284 56.007 54.840 -0.197 0.000 0.793 182 L CB -0.940 40.888 42.059 -0.384 0.000 0.927 182 L HN 0.410 nan 8.230 nan 0.000 0.446 183 G N -1.023 107.736 108.800 -0.068 0.000 2.403 183 G HA2 -0.181 3.770 3.960 -0.014 0.000 0.216 183 G HA3 -0.181 3.770 3.960 -0.014 0.000 0.216 183 G C 1.560 176.460 174.900 -0.001 0.000 1.154 183 G CA 0.099 45.184 45.100 -0.025 0.000 0.784 183 G HN 0.219 nan 8.290 nan 0.000 0.538 184 Q N -0.228 119.575 119.800 0.005 0.000 2.230 184 Q HA -0.065 4.266 4.340 -0.014 0.000 0.202 184 Q C 2.067 178.085 176.000 0.030 0.000 0.963 184 Q CA 0.749 56.560 55.803 0.013 0.000 0.866 184 Q CB -0.367 28.374 28.738 0.005 0.000 0.931 184 Q HN 0.758 nan 8.270 nan 0.000 0.452 185 H N 0.438 119.478 119.070 -0.050 0.000 2.363 185 H HA 0.006 4.553 4.556 -0.015 0.000 0.301 185 H C 1.890 177.199 175.328 -0.032 0.000 1.074 185 H CA 0.788 56.810 56.048 -0.044 0.000 1.354 185 H CB 0.158 29.884 29.762 -0.061 0.000 1.397 185 H HN 0.167 nan 8.280 nan 0.000 0.516 186 L N 0.654 121.813 121.223 -0.108 0.000 2.275 186 L HA -0.133 4.199 4.340 -0.014 0.000 0.215 186 L C 2.453 179.260 176.870 -0.105 0.000 1.119 186 L CA 1.159 55.917 54.840 -0.135 0.000 0.790 186 L CB -0.301 41.734 42.059 -0.039 0.000 0.919 186 L HN 0.363 nan 8.230 nan 0.000 0.443 187 D N 0.314 120.675 120.400 -0.065 0.000 2.234 187 D HA -0.098 4.534 4.640 -0.014 0.000 0.205 187 D C 2.054 178.328 176.300 -0.042 0.000 0.962 187 D CA 0.870 54.854 54.000 -0.027 0.000 0.855 187 D CB 0.372 41.173 40.800 0.003 0.000 0.951 187 D HN 0.337 nan 8.370 nan 0.000 0.500 188 L N 0.332 121.504 121.223 -0.085 0.000 2.529 188 L HA 0.093 4.424 4.340 -0.014 0.000 0.223 188 L C 0.949 177.745 176.870 -0.123 0.000 1.113 188 L CA -0.117 54.677 54.840 -0.077 0.000 0.861 188 L CB 0.135 42.156 42.059 -0.063 0.000 1.012 188 L HN -0.228 nan 8.230 nan 0.000 0.461 189 S N 0.113 115.683 115.700 -0.218 0.000 2.811 189 S HA -0.140 4.321 4.470 -0.014 0.000 0.325 189 S C 0.860 175.368 174.600 -0.153 0.000 1.224 189 S CA 0.086 58.143 58.200 -0.240 0.000 1.125 189 S CB -0.014 63.065 63.200 -0.202 0.000 0.867 189 S HN 0.178 nan 8.310 nan 0.000 0.512 190 Y N 3.479 123.503 120.300 -0.460 0.000 2.220 190 Y HA 0.039 4.581 4.550 -0.015 0.000 0.291 190 Y C 0.531 176.224 175.900 -0.345 0.000 1.129 190 Y CA 0.820 58.631 58.100 -0.482 0.000 1.161 190 Y CB 0.016 38.019 38.460 -0.763 0.000 0.997 190 Y HN 0.649 nan 8.280 nan 0.000 0.522 191 F N 1.273 121.282 119.950 0.098 0.000 2.509 191 F HA 0.375 4.895 4.527 -0.013 0.000 0.350 191 F C 0.423 176.209 175.800 -0.022 0.000 1.220 191 F CA -0.400 57.617 58.000 0.029 0.000 1.151 191 F CB -0.769 38.260 39.000 0.049 0.000 1.379 191 F HN 0.049 nan 8.300 nan 0.000 0.610 192 D N 5.489 125.930 120.400 0.067 0.000 2.464 192 D HA 0.558 5.190 4.640 -0.014 0.000 0.243 192 D C 0.194 176.487 176.300 -0.012 0.000 1.104 192 D CA -0.678 53.319 54.000 -0.005 0.000 0.883 192 D CB 0.676 41.428 40.800 -0.079 0.000 1.050 192 D HN 0.598 nan 8.370 nan 0.000 0.524 193 L N -0.532 120.700 121.223 0.015 0.000 2.464 193 L HA 0.527 4.859 4.340 -0.014 0.000 0.224 193 L C 1.917 178.792 176.870 0.008 0.000 1.219 193 L CA -0.029 54.825 54.840 0.022 0.000 0.831 193 L CB 0.383 42.459 42.059 0.028 0.000 1.284 193 L HN 0.369 nan 8.230 nan 0.000 0.522 194 S N -0.180 115.539 115.700 0.031 0.000 2.309 194 S HA -0.005 4.456 4.470 -0.014 0.000 0.206 194 S C 1.302 175.964 174.600 0.104 0.000 1.028 194 S CA 0.687 58.924 58.200 0.062 0.000 0.972 194 S CB -0.917 62.310 63.200 0.045 0.000 0.961 194 S HN 0.834 nan 8.310 nan 0.000 0.449 195 K N 1.440 121.880 120.400 0.067 0.000 2.165 195 K HA 0.684 4.995 4.320 -0.014 0.000 0.270 195 K C -0.129 176.513 176.600 0.069 0.000 1.091 195 K CA 0.176 56.504 56.287 0.067 0.000 1.019 195 K CB -1.280 31.237 32.500 0.029 0.000 1.101 195 K HN 0.947 nan 8.250 nan 0.000 0.397 196 A N 2.180 125.068 122.820 0.113 0.000 2.332 196 A HA 0.543 4.854 4.320 -0.014 0.000 0.300 196 A C -0.000 177.638 177.584 0.091 0.000 1.153 196 A CA -0.570 51.507 52.037 0.066 0.000 0.764 196 A CB 0.850 19.850 19.000 0.000 0.000 1.174 196 A HN 0.649 nan 8.150 nan 0.000 0.467 197 D N 2.380 122.814 120.400 0.057 0.000 2.355 197 D HA 0.044 4.675 4.640 -0.014 0.000 0.206 197 D C 1.774 178.100 176.300 0.044 0.000 1.010 197 D CA 1.141 55.173 54.000 0.053 0.000 0.875 197 D CB 0.517 41.338 40.800 0.035 0.000 0.966 197 D HN 0.688 nan 8.370 nan 0.000 0.512 198 K N 0.965 121.386 120.400 0.035 0.000 2.458 198 K HA 0.135 4.447 4.320 -0.014 0.000 0.194 198 K C 1.634 178.257 176.600 0.037 0.000 1.024 198 K CA -0.126 56.185 56.287 0.041 0.000 1.108 198 K CB -0.991 31.530 32.500 0.035 0.000 0.846 198 K HN 0.125 nan 8.250 nan 0.000 0.518 199 I N 0.323 120.893 120.570 0.000 0.000 2.315 199 I HA -0.293 3.869 4.170 -0.014 0.000 0.251 199 I C 2.082 178.201 176.117 0.003 0.000 1.125 199 I CA 1.871 63.132 61.300 -0.065 0.000 1.392 199 I CB 0.267 38.136 38.000 -0.218 0.000 1.065 199 I HN 0.364 nan 8.210 nan 0.000 0.424 200 S N -0.209 115.537 115.700 0.078 0.000 2.406 200 S HA -0.132 4.329 4.470 -0.014 0.000 0.224 200 S C 1.774 176.604 174.600 0.384 0.000 1.030 200 S CA 1.012 59.361 58.200 0.249 0.000 0.958 200 S CB -0.149 63.201 63.200 0.250 0.000 0.811 200 S HN 0.477 nan 8.310 nan 0.000 0.489 201 E N 1.961 122.295 120.200 0.223 0.000 2.072 201 E HA -0.043 4.298 4.350 -0.014 0.000 0.191 201 E C 2.035 178.738 176.600 0.171 0.000 0.985 201 E CA 1.203 57.720 56.400 0.196 0.000 0.801 201 E CB -0.124 29.642 29.700 0.110 0.000 0.750 201 E HN 0.235 nan 8.360 nan 0.000 0.452 202 R N -1.239 119.334 120.500 0.122 0.000 2.115 202 R HA -0.094 4.238 4.340 -0.014 0.000 0.230 202 R C 2.083 178.442 176.300 0.098 0.000 1.111 202 R CA 1.428 57.577 56.100 0.082 0.000 0.976 202 R CB -0.457 29.870 30.300 0.044 0.000 0.870 202 R HN 0.331 nan 8.270 nan 0.000 0.445 203 Y N -0.697 119.597 120.300 -0.011 0.000 2.176 203 Y HA -0.059 4.482 4.550 -0.015 0.000 0.291 203 Y C 1.460 177.325 175.900 -0.057 0.000 1.122 203 Y CA 1.234 59.276 58.100 -0.098 0.000 1.128 203 Y CB -0.327 37.985 38.460 -0.246 0.000 1.005 203 Y HN -0.092 nan 8.280 nan 0.000 0.509 204 F N -0.340 119.596 119.950 -0.024 0.000 2.293 204 F HA -0.125 4.394 4.527 -0.014 0.000 0.300 204 F C 2.863 178.682 175.800 0.032 0.000 1.086 204 F CA 1.606 59.580 58.000 -0.044 0.000 1.375 204 F CB -0.797 38.306 39.000 0.171 0.000 1.045 204 F HN 0.106 nan 8.300 nan 0.000 0.516 205 S N -0.248 115.562 115.700 0.183 0.000 2.335 205 S HA -0.176 4.286 4.470 -0.014 0.000 0.217 205 S C 2.255 176.867 174.600 0.021 0.000 1.032 205 S CA 0.890 59.146 58.200 0.094 0.000 0.985 205 S CB -0.391 62.842 63.200 0.055 0.000 0.896 205 S HN 0.266 nan 8.310 nan 0.000 0.445 206 M N 1.406 120.994 119.600 -0.019 0.000 2.190 206 M HA -0.176 4.295 4.480 -0.014 0.000 0.252 206 M C 1.987 178.251 176.300 -0.061 0.000 1.076 206 M CA 1.996 57.266 55.300 -0.050 0.000 1.079 206 M CB -1.086 31.479 32.600 -0.057 0.000 1.303 206 M HN 0.286 nan 8.290 nan 0.000 0.412 207 V N 0.019 119.843 119.914 -0.150 0.000 2.515 207 V HA -0.233 3.879 4.120 -0.014 0.000 0.250 207 V C 2.341 178.487 176.094 0.087 0.000 1.058 207 V CA 2.055 64.285 62.300 -0.117 0.000 1.064 207 V CB -0.842 30.770 31.823 -0.350 0.000 0.675 207 V HN 0.573 nan 8.190 nan 0.000 0.461 208 E N -0.244 120.069 120.200 0.188 0.000 2.077 208 E HA -0.241 4.100 4.350 -0.014 0.000 0.193 208 E C 2.276 178.978 176.600 0.169 0.000 0.989 208 E CA 1.456 58.038 56.400 0.304 0.000 0.800 208 E CB -0.033 29.802 29.700 0.226 0.000 0.746 208 E HN 0.385 nan 8.360 nan 0.000 0.452 209 M N 1.013 120.658 119.600 0.076 0.000 2.098 209 M HA -0.117 4.355 4.480 -0.014 0.000 0.262 209 M C 2.431 178.790 176.300 0.099 0.000 1.072 209 M CA 1.794 57.119 55.300 0.042 0.000 1.133 209 M CB -0.857 31.694 32.600 -0.081 0.000 1.344 209 M HN 0.122 nan 8.290 nan 0.000 0.414 210 K N -1.285 119.161 120.400 0.077 0.000 2.243 210 K HA 0.016 4.327 4.320 -0.014 0.000 0.201 210 K C 1.362 178.080 176.600 0.196 0.000 1.051 210 K CA 1.473 57.821 56.287 0.100 0.000 0.970 210 K CB 0.005 32.539 32.500 0.058 0.000 0.755 210 K HN 0.142 nan 8.250 nan 0.000 0.465 211 T N -0.278 114.377 114.554 0.167 0.000 3.138 211 T HA 0.079 4.420 4.350 -0.014 0.000 0.245 211 T C 1.874 176.608 174.700 0.056 0.000 0.982 211 T CA 0.455 62.633 62.100 0.131 0.000 1.134 211 T CB 0.028 68.951 68.868 0.091 0.000 1.032 211 T HN 0.131 nan 8.240 nan 0.000 0.442 212 S N 1.983 117.779 115.700 0.161 0.000 2.374 212 S HA -0.134 4.327 4.470 -0.014 0.000 0.227 212 S C 2.219 176.920 174.600 0.169 0.000 1.037 212 S CA 1.069 59.409 58.200 0.233 0.000 1.024 212 S CB -0.199 63.260 63.200 0.431 0.000 0.861 212 S HN 0.251 nan 8.310 nan 0.000 0.456 213 R N 0.904 121.487 120.500 0.138 0.000 2.075 213 R HA -0.080 4.251 4.340 -0.014 0.000 0.230 213 R C 2.340 178.706 176.300 0.109 0.000 1.140 213 R CA 1.985 58.123 56.100 0.063 0.000 0.928 213 R CB -1.353 28.980 30.300 0.054 0.000 0.834 213 R HN 0.743 nan 8.270 nan 0.000 0.429 214 Y N 0.183 120.466 120.300 -0.028 0.000 2.420 214 Y HA 0.137 4.678 4.550 -0.016 0.000 0.292 214 Y C 1.985 177.784 175.900 -0.167 0.000 1.119 214 Y CA 0.940 58.987 58.100 -0.088 0.000 1.229 214 Y CB -0.637 37.763 38.460 -0.100 0.000 1.026 214 Y HN -0.158 nan 8.280 nan 0.000 0.554 215 T N 0.471 114.403 114.554 -1.037 0.000 2.777 215 T HA -0.054 4.288 4.350 -0.014 0.000 0.266 215 T C 0.710 174.780 174.700 -1.050 0.000 1.040 215 T CA 2.070 63.357 62.100 -1.356 0.000 1.141 215 T CB -0.273 67.693 68.868 -1.504 0.000 0.868 215 T HN 0.410 nan 8.240 nan 0.000 0.444 216 F N -2.208 117.637 119.950 -0.176 0.000 2.784 216 F HA 0.374 4.891 4.527 -0.016 0.000 0.316 216 F C 1.496 177.325 175.800 0.049 0.000 1.026 216 F CA -1.440 56.520 58.000 -0.066 0.000 1.188 216 F CB -0.458 38.525 39.000 -0.028 0.000 0.999 216 F HN 0.040 nan 8.300 nan 0.000 0.605 217 Y N 0.780 121.156 120.300 0.127 0.000 2.163 217 Y HA -0.208 4.333 4.550 -0.015 0.000 0.288 217 Y C 2.570 178.534 175.900 0.106 0.000 1.136 217 Y CA 2.099 60.301 58.100 0.169 0.000 1.147 217 Y CB -0.220 38.248 38.460 0.013 0.000 0.987 217 Y HN 0.054 nan 8.280 nan 0.000 0.509 218 M N 0.650 120.256 119.600 0.010 0.000 2.065 218 M HA -0.134 4.338 4.480 -0.014 0.000 0.259 218 M C -0.846 175.122 176.300 -0.553 0.000 1.071 218 M CA 2.116 57.194 55.300 -0.371 0.000 1.109 218 M CB -1.153 31.232 32.600 -0.359 0.000 1.313 218 M HN 0.098 nan 8.290 nan 0.000 0.408 219 P HA -0.089 nan 4.420 nan 0.000 0.217 219 P C 1.614 178.882 177.300 -0.054 0.000 1.150 219 P CA 1.375 64.396 63.100 -0.131 0.000 0.832 219 P CB -0.261 31.398 31.700 -0.068 0.000 0.787 220 V N -1.435 118.453 119.914 -0.045 0.000 2.515 220 V HA -0.162 3.950 4.120 -0.014 0.000 0.250 220 V C 2.274 178.218 176.094 -0.250 0.000 1.058 220 V CA 1.620 63.866 62.300 -0.089 0.000 1.064 220 V CB -1.366 30.422 31.823 -0.058 0.000 0.675 220 V HN -0.060 nan 8.190 nan 0.000 0.461 221 F N -1.867 117.914 119.950 -0.282 0.000 2.619 221 F HA 0.136 4.654 4.527 -0.015 0.000 0.293 221 F C 1.994 177.815 175.800 0.035 0.000 1.119 221 F CA 0.479 58.324 58.000 -0.259 0.000 1.445 221 F CB -0.133 38.475 39.000 -0.653 0.000 1.119 221 F HN 0.078 nan 8.300 nan 0.000 0.573 222 F N 0.352 120.298 119.950 -0.006 0.000 2.113 222 F HA -0.029 4.489 4.527 -0.016 0.000 0.297 222 F C 2.614 178.344 175.800 -0.118 0.000 1.103 222 F CA 1.068 59.038 58.000 -0.048 0.000 1.248 222 F CB -1.622 37.362 39.000 -0.027 0.000 0.999 222 F HN -0.032 nan 8.300 nan 0.000 0.475 223 G N 0.616 109.462 108.800 0.076 0.000 2.469 223 G HA2 -0.221 3.731 3.960 -0.014 0.000 0.219 223 G HA3 -0.221 3.731 3.960 -0.014 0.000 0.219 223 G C 1.363 176.210 174.900 -0.087 0.000 1.150 223 G CA 1.365 46.441 45.100 -0.040 0.000 0.763 223 G HN 0.414 nan 8.290 nan 0.000 0.561 224 L N -2.239 118.920 121.223 -0.106 0.000 2.693 224 L HA 0.507 4.838 4.340 -0.014 0.000 0.235 224 L C 1.860 178.678 176.870 -0.085 0.000 1.127 224 L CA 0.733 55.498 54.840 -0.125 0.000 0.914 224 L CB -0.257 41.684 42.059 -0.197 0.000 1.193 224 L HN -0.126 nan 8.230 nan 0.000 0.502 225 T N 0.149 114.670 114.554 -0.055 0.000 2.851 225 T HA 0.135 4.476 4.350 -0.014 0.000 0.262 225 T C 1.819 176.440 174.700 -0.132 0.000 1.043 225 T CA 1.493 63.561 62.100 -0.053 0.000 1.140 225 T CB -0.186 68.670 68.868 -0.020 0.000 0.872 225 T HN 0.306 nan 8.240 nan 0.000 0.446 226 L N 1.571 122.661 121.223 -0.222 0.000 2.109 226 L HA -0.054 4.278 4.340 -0.014 0.000 0.207 226 L C 2.907 179.714 176.870 -0.107 0.000 1.086 226 L CA 1.383 56.002 54.840 -0.367 0.000 0.760 226 L CB -0.714 41.048 42.059 -0.494 0.000 0.910 226 L HN 0.368 nan 8.230 nan 0.000 0.437 227 S N 0.097 115.748 115.700 -0.082 0.000 2.428 227 S HA -0.214 4.248 4.470 -0.014 0.000 0.230 227 S C 1.190 175.778 174.600 -0.021 0.000 1.014 227 S CA 0.817 58.993 58.200 -0.041 0.000 0.957 227 S CB -0.315 62.843 63.200 -0.070 0.000 0.784 227 S HN 0.671 nan 8.310 nan 0.000 0.499 228 E N -1.042 119.141 120.200 -0.029 0.000 3.146 228 E HA -0.305 4.036 4.350 -0.014 0.000 0.277 228 E C 0.032 176.625 176.600 -0.012 0.000 1.003 228 E CA 1.061 57.455 56.400 -0.009 0.000 0.861 228 E CB -2.871 26.841 29.700 0.020 0.000 1.436 228 E HN 1.015 nan 8.360 nan 0.000 0.455 229 I N -0.322 120.231 120.570 -0.029 0.000 2.466 229 I HA 0.795 4.957 4.170 -0.014 0.000 0.289 229 I C 0.280 176.373 176.117 -0.041 0.000 1.026 229 I CA 0.104 61.386 61.300 -0.030 0.000 1.078 229 I CB 1.066 39.045 38.000 -0.035 0.000 1.249 229 I HN 0.600 nan 8.210 nan 0.000 0.429 230 Q N 2.220 122.004 119.800 -0.027 0.000 3.323 230 Q HA 0.749 5.080 4.340 -0.014 0.000 0.329 230 Q C 0.780 176.783 176.000 0.004 0.000 0.939 230 Q CA 0.684 56.480 55.803 -0.012 0.000 0.828 230 Q CB 0.806 29.537 28.738 -0.013 0.000 1.564 230 Q HN 1.979 nan 8.270 nan 0.000 0.463 231 V N 1.590 121.510 119.914 0.009 0.000 3.592 231 V HA 0.082 4.194 4.120 -0.014 0.000 0.272 231 V C 0.683 176.793 176.094 0.028 0.000 1.228 231 V CA 1.312 63.624 62.300 0.020 0.000 1.173 231 V CB -0.898 30.935 31.823 0.017 0.000 0.873 231 V HN 0.947 nan 8.190 nan 0.000 0.476 232 S N 0.389 116.104 115.700 0.027 0.000 2.571 232 S HA 0.066 4.527 4.470 -0.014 0.000 0.297 232 S C 1.013 175.645 174.600 0.053 0.000 1.234 232 S CA 0.369 58.590 58.200 0.036 0.000 1.120 232 S CB 0.866 64.088 63.200 0.036 0.000 0.923 232 S HN 0.594 nan 8.310 nan 0.000 0.504 233 S N 2.964 118.696 115.700 0.053 0.000 2.613 233 S HA 0.355 4.816 4.470 -0.014 0.000 0.235 233 S C 1.828 176.467 174.600 0.065 0.000 1.073 233 S CA 0.017 58.256 58.200 0.065 0.000 0.899 233 S CB -0.465 62.768 63.200 0.055 0.000 0.818 233 S HN 0.860 nan 8.310 nan 0.000 0.484 234 A N 2.343 125.194 122.820 0.052 0.000 1.821 234 A HA 0.023 4.334 4.320 -0.014 0.000 0.215 234 A C 1.681 179.298 177.584 0.055 0.000 1.214 234 A CA 1.009 53.074 52.037 0.048 0.000 0.608 234 A CB -0.721 18.302 19.000 0.037 0.000 0.862 234 A HN 0.457 nan 8.150 nan 0.000 0.448 235 Q N 0.009 119.841 119.800 0.053 0.000 2.297 235 Q HA 0.397 4.728 4.340 -0.014 0.000 0.265 235 Q C 1.039 177.082 176.000 0.073 0.000 0.904 235 Q CA 0.188 56.024 55.803 0.055 0.000 0.969 235 Q CB -0.024 28.740 28.738 0.045 0.000 1.115 235 Q HN 0.572 nan 8.270 nan 0.000 0.433 236 L N -1.161 120.117 121.223 0.091 0.000 2.558 236 L HA 0.068 4.400 4.340 -0.014 0.000 0.225 236 L C 1.588 178.555 176.870 0.162 0.000 1.128 236 L CA 0.997 55.914 54.840 0.128 0.000 0.868 236 L CB -0.631 41.516 42.059 0.148 0.000 1.006 236 L HN 0.282 nan 8.230 nan 0.000 0.454 237 N N -0.196 118.576 118.700 0.120 0.000 2.244 237 N HA -0.132 4.599 4.740 -0.014 0.000 0.183 237 N C 1.704 177.265 175.510 0.084 0.000 1.016 237 N CA 1.190 54.306 53.050 0.109 0.000 0.866 237 N CB -0.147 38.385 38.487 0.075 0.000 0.980 237 N HN 0.549 nan 8.380 nan 0.000 0.430 238 L N 1.666 122.921 121.223 0.052 0.000 2.013 238 L HA -0.120 4.212 4.340 -0.014 0.000 0.212 238 L C 1.938 178.779 176.870 -0.048 0.000 1.073 238 L CA 1.422 56.265 54.840 0.004 0.000 0.753 238 L CB -0.795 41.264 42.059 0.000 0.000 0.890 238 L HN 0.358 nan 8.230 nan 0.000 0.432 239 I N -2.546 117.988 120.570 -0.059 0.000 2.264 239 I HA -0.270 3.892 4.170 -0.014 0.000 0.248 239 I C 2.026 178.120 176.117 -0.038 0.000 1.111 239 I CA 1.830 62.991 61.300 -0.232 0.000 1.382 239 I CB -0.701 37.158 38.000 -0.234 0.000 1.060 239 I HN 0.379 nan 8.210 nan 0.000 0.418 240 E N 1.633 121.928 120.200 0.158 0.000 2.150 240 E HA -0.134 4.207 4.350 -0.014 0.000 0.193 240 E C 2.373 179.075 176.600 0.169 0.000 0.985 240 E CA 1.206 57.754 56.400 0.247 0.000 0.814 240 E CB -0.180 29.661 29.700 0.235 0.000 0.752 240 E HN 0.727 nan 8.360 nan 0.000 0.466 241 A N 0.830 123.714 122.820 0.106 0.000 2.067 241 A HA -0.103 4.208 4.320 -0.014 0.000 0.219 241 A C 2.381 180.020 177.584 0.092 0.000 1.158 241 A CA 0.712 52.827 52.037 0.131 0.000 0.661 241 A CB -0.349 18.698 19.000 0.078 0.000 0.801 241 A HN 0.106 nan 8.150 nan 0.000 0.452 242 I N -0.680 119.876 120.570 -0.023 0.000 2.400 242 I HA -0.063 4.099 4.170 -0.014 0.000 0.248 242 I C 2.420 178.514 176.117 -0.038 0.000 1.109 242 I CA 0.911 62.149 61.300 -0.104 0.000 1.425 242 I CB -1.487 36.353 38.000 -0.266 0.000 1.094 242 I HN 0.483 nan 8.210 nan 0.000 0.425 243 L N -0.564 120.676 121.223 0.029 0.000 2.201 243 L HA -0.166 4.166 4.340 -0.014 0.000 0.212 243 L C 2.611 179.639 176.870 0.264 0.000 1.105 243 L CA 1.579 56.498 54.840 0.133 0.000 0.775 243 L CB -0.853 41.357 42.059 0.251 0.000 0.913 243 L HN 0.392 nan 8.230 nan 0.000 0.440 244 Y N 1.434 121.817 120.300 0.139 0.000 2.133 244 Y HA -0.267 4.275 4.550 -0.014 0.000 0.287 244 Y C 2.606 178.622 175.900 0.194 0.000 1.134 244 Y CA 1.714 59.912 58.100 0.162 0.000 1.133 244 Y CB -0.243 38.292 38.460 0.126 0.000 0.987 244 Y HN -0.079 nan 8.280 nan 0.000 0.502 245 K N 0.532 120.895 120.400 -0.062 0.000 2.063 245 K HA -0.151 4.161 4.320 -0.014 0.000 0.208 245 K C 2.080 178.709 176.600 0.047 0.000 1.048 245 K CA 1.896 58.109 56.287 -0.123 0.000 0.928 245 K CB -0.721 31.751 32.500 -0.047 0.000 0.713 245 K HN 0.496 nan 8.250 nan 0.000 0.442 246 L N -0.893 120.370 121.223 0.066 0.000 2.141 246 L HA -0.063 4.269 4.340 -0.014 0.000 0.209 246 L C 2.335 179.407 176.870 0.337 0.000 1.094 246 L CA 1.367 56.263 54.840 0.092 0.000 0.763 246 L CB -0.670 41.182 42.059 -0.345 0.000 0.908 246 L HN 0.415 nan 8.230 nan 0.000 0.437 247 G N 0.452 109.501 108.800 0.414 0.000 2.414 247 G HA2 -0.267 3.685 3.960 -0.014 0.000 0.215 247 G HA3 -0.267 3.685 3.960 -0.014 0.000 0.215 247 G C 1.389 176.509 174.900 0.367 0.000 1.188 247 G CA 0.842 46.240 45.100 0.498 0.000 0.783 247 G HN 0.601 nan 8.290 nan 0.000 0.537 248 E N -0.699 119.650 120.200 0.249 0.000 2.150 248 E HA -0.097 4.244 4.350 -0.014 0.000 0.193 248 E C 2.147 179.008 176.600 0.434 0.000 0.985 248 E CA 0.649 57.206 56.400 0.262 0.000 0.814 248 E CB -0.451 29.361 29.700 0.188 0.000 0.752 248 E HN 0.290 nan 8.360 nan 0.000 0.466 249 F N 1.259 121.380 119.950 0.286 0.000 2.095 249 F HA -0.201 4.319 4.527 -0.011 0.000 0.298 249 F C 1.943 177.923 175.800 0.301 0.000 1.104 249 F CA 1.232 59.427 58.000 0.325 0.000 1.232 249 F CB -0.769 38.338 39.000 0.179 0.000 0.987 249 F HN 0.014 nan 8.300 nan 0.000 0.475 250 Y N 0.317 120.717 120.300 0.166 0.000 2.200 250 Y HA -0.208 4.332 4.550 -0.018 0.000 0.290 250 Y C 2.717 178.681 175.900 0.107 0.000 1.137 250 Y CA 2.132 60.271 58.100 0.066 0.000 1.163 250 Y CB -0.526 38.082 38.460 0.247 0.000 0.988 250 Y HN 0.169 nan 8.280 nan 0.000 0.518 251 Q N -0.389 119.604 119.800 0.321 0.000 2.172 251 Q HA -0.096 4.236 4.340 -0.014 0.000 0.200 251 Q C 2.142 178.229 176.000 0.145 0.000 0.964 251 Q CA 1.554 57.482 55.803 0.208 0.000 0.855 251 Q CB -0.524 28.309 28.738 0.159 0.000 0.918 251 Q HN 0.345 nan 8.270 nan 0.000 0.444 252 V N 0.316 120.314 119.914 0.140 0.000 2.407 252 V HA -0.256 3.856 4.120 -0.014 0.000 0.248 252 V C 2.142 178.132 176.094 -0.173 0.000 1.055 252 V CA 2.114 64.377 62.300 -0.062 0.000 1.049 252 V CB -0.646 30.959 31.823 -0.364 0.000 0.662 252 V HN 0.542 nan 8.190 nan 0.000 0.455 253 H N 0.815 119.826 119.070 -0.098 0.000 2.321 253 H HA -0.169 4.377 4.556 -0.016 0.000 0.300 253 H C 2.302 177.533 175.328 -0.162 0.000 1.087 253 H CA 2.221 58.186 56.048 -0.139 0.000 1.319 253 H CB -0.403 29.270 29.762 -0.149 0.000 1.379 253 H HN 0.428 nan 8.280 nan 0.000 0.501 254 N N -0.054 118.558 118.700 -0.146 0.000 2.094 254 N HA -0.194 4.538 4.740 -0.014 0.000 0.191 254 N C 1.014 176.454 175.510 -0.115 0.000 1.023 254 N CA 1.812 54.788 53.050 -0.124 0.000 0.857 254 N CB -0.107 38.405 38.487 0.042 0.000 1.013 254 N HN 0.438 nan 8.380 nan 0.000 0.426 255 D N 0.309 120.666 120.400 -0.073 0.000 2.097 255 D HA -0.073 4.558 4.640 -0.014 0.000 0.197 255 D C 2.172 178.436 176.300 -0.060 0.000 0.984 255 D CA 0.582 54.572 54.000 -0.017 0.000 0.826 255 D CB -0.394 40.442 40.800 0.061 0.000 0.973 255 D HN 0.108 nan 8.370 nan 0.000 0.460 256 V N 1.096 120.859 119.914 -0.252 0.000 2.295 256 V HA -0.230 3.881 4.120 -0.014 0.000 0.246 256 V C 2.464 178.497 176.094 -0.103 0.000 1.049 256 V CA 1.749 63.908 62.300 -0.236 0.000 1.024 256 V CB -0.622 30.678 31.823 -0.872 0.000 0.648 256 V HN 0.138 nan 8.190 nan 0.000 0.447 257 S N -0.547 115.002 115.700 -0.252 0.000 2.402 257 S HA -0.265 4.196 4.470 -0.014 0.000 0.233 257 S C 1.877 176.479 174.600 0.003 0.000 1.030 257 S CA 1.632 59.763 58.200 -0.115 0.000 1.003 257 S CB -0.435 62.583 63.200 -0.303 0.000 0.813 257 S HN 0.680 nan 8.310 nan 0.000 0.477 258 D N 0.144 120.543 120.400 -0.002 0.000 2.123 258 D HA -0.115 4.516 4.640 -0.014 0.000 0.200 258 D C 1.814 178.160 176.300 0.076 0.000 0.976 258 D CA 0.889 54.918 54.000 0.049 0.000 0.831 258 D CB -0.088 40.748 40.800 0.060 0.000 0.974 258 D HN 0.547 nan 8.370 nan 0.000 0.469 259 Y N 1.127 121.427 120.300 -0.000 0.000 2.293 259 Y HA -0.054 4.488 4.550 -0.013 0.000 0.291 259 Y C 1.942 177.822 175.900 -0.034 0.000 1.137 259 Y CA 1.214 59.338 58.100 0.038 0.000 1.202 259 Y CB -0.462 38.068 38.460 0.117 0.000 0.990 259 Y HN -0.065 nan 8.280 nan 0.000 0.537 260 L N -1.614 119.276 121.223 -0.555 0.000 2.145 260 L HA 0.046 4.377 4.340 -0.014 0.000 0.201 260 L C 0.268 176.699 176.870 -0.732 0.000 1.075 260 L CA 0.528 54.868 54.840 -0.833 0.000 0.773 260 L CB -0.101 41.504 42.059 -0.757 0.000 0.936 260 L HN 0.045 nan 8.230 nan 0.000 0.451 261 F N 1.140 120.989 119.950 -0.168 0.000 2.627 261 F HA 0.309 4.832 4.527 -0.007 0.000 0.329 261 F C -0.035 175.718 175.800 -0.078 0.000 1.378 261 F CA -0.717 57.216 58.000 -0.112 0.000 1.134 261 F CB 0.036 38.977 39.000 -0.099 0.000 1.229 261 F HN 0.117 nan 8.300 nan 0.000 0.537 262 N N -1.758 116.958 118.700 0.026 0.000 2.859 262 N HA 0.298 5.029 4.740 -0.014 0.000 0.250 262 N C -1.661 173.839 175.510 -0.016 0.000 1.341 262 N CA -0.833 52.232 53.050 0.025 0.000 0.881 262 N CB 2.091 40.603 38.487 0.042 0.000 1.516 262 N HN -0.144 nan 8.380 nan 0.000 0.503 263 D N 0.398 120.792 120.400 -0.009 0.000 2.945 263 D HA 0.269 4.900 4.640 -0.014 0.000 0.366 263 D C -0.745 175.552 176.300 -0.005 0.000 1.352 263 D CA -0.002 53.987 54.000 -0.018 0.000 0.810 263 D CB 0.675 41.458 40.800 -0.028 0.000 1.170 263 D HN 0.410 nan 8.370 nan 0.000 0.461 264 S N -0.195 115.509 115.700 0.007 0.000 2.608 264 S HA 0.081 4.542 4.470 -0.014 0.000 0.261 264 S C 1.549 176.152 174.600 0.005 0.000 1.314 264 S CA -0.505 57.705 58.200 0.017 0.000 0.992 264 S CB 0.783 64.005 63.200 0.037 0.000 0.935 264 S HN 0.274 nan 8.310 nan 0.000 0.564 265 N N 0.887 119.593 118.700 0.010 0.000 2.443 265 N HA -0.001 4.730 4.740 -0.014 0.000 0.184 265 N C -0.045 175.461 175.510 -0.006 0.000 1.037 265 N CA 0.639 53.690 53.050 0.001 0.000 0.896 265 N CB -0.146 38.345 38.487 0.006 0.000 0.959 265 N HN 0.640 nan 8.380 nan 0.000 0.442 266 A N -0.197 122.623 122.820 -0.000 0.000 2.480 266 A HA 0.506 4.817 4.320 -0.014 0.000 0.289 266 A C -0.972 176.610 177.584 -0.004 0.000 1.044 266 A CA -0.834 51.197 52.037 -0.011 0.000 0.761 266 A CB 1.542 20.540 19.000 -0.003 0.000 1.289 266 A HN -0.027 nan 8.150 nan 0.000 0.401 267 D N 0.249 120.632 120.400 -0.028 0.000 2.989 267 D HA 0.191 4.823 4.640 -0.014 0.000 0.284 267 D C -0.123 176.149 176.300 -0.046 0.000 1.212 267 D CA -0.491 53.500 54.000 -0.016 0.000 1.055 267 D CB 0.856 41.652 40.800 -0.007 0.000 1.351 267 D HN 0.553 nan 8.370 nan 0.000 0.611 268 D N -0.053 120.331 120.400 -0.027 0.000 2.311 268 D HA -0.134 4.497 4.640 -0.014 0.000 0.212 268 D C 1.667 177.879 176.300 -0.147 0.000 0.972 268 D CA 0.924 54.905 54.000 -0.032 0.000 0.887 268 D CB 0.331 41.153 40.800 0.037 0.000 0.915 268 D HN 0.370 nan 8.370 nan 0.000 0.497 269 I N -0.725 119.691 120.570 -0.257 0.000 3.339 269 I HA -0.064 4.098 4.170 -0.014 0.000 0.285 269 I C 2.732 178.494 176.117 -0.593 0.000 1.201 269 I CA 0.197 61.104 61.300 -0.655 0.000 1.434 269 I CB -0.966 36.724 38.000 -0.516 0.000 1.152 269 I HN 0.179 nan 8.210 nan 0.000 0.443 270 C N 0.399 119.520 119.300 -0.299 0.000 2.425 270 C HA -0.003 4.449 4.460 -0.014 0.000 0.277 270 C C 1.578 176.463 174.990 -0.176 0.000 1.280 270 C CA 0.082 58.980 59.018 -0.200 0.000 1.744 270 C CB -1.210 26.464 27.740 -0.111 0.000 1.989 270 C HN 0.587 nan 8.230 nan 0.000 0.491 271 R N 0.637 121.041 120.500 -0.159 0.000 2.210 271 R HA 0.290 4.622 4.340 -0.014 0.000 0.338 271 R C -0.092 176.120 176.300 -0.147 0.000 1.062 271 R CA -0.226 55.810 56.100 -0.107 0.000 0.902 271 R CB -0.105 30.167 30.300 -0.047 0.000 1.050 271 R HN 0.378 nan 8.270 nan 0.000 0.461 272 F N 4.094 123.988 119.950 -0.094 0.000 2.636 272 F HA 0.058 4.576 4.527 -0.014 0.000 0.338 272 F C 0.434 176.334 175.800 0.166 0.000 1.305 272 F CA -0.250 57.797 58.000 0.079 0.000 1.138 272 F CB -0.745 38.313 39.000 0.097 0.000 1.579 272 F HN 0.396 nan 8.300 nan 0.000 0.679 273 K N 3.099 123.615 120.400 0.192 0.000 2.185 273 K HA 0.485 4.796 4.320 -0.014 0.000 0.269 273 K C -0.765 175.941 176.600 0.177 0.000 0.987 273 K CA -0.958 55.413 56.287 0.140 0.000 0.865 273 K CB 2.576 35.126 32.500 0.083 0.000 1.090 273 K HN 0.584 nan 8.250 nan 0.000 0.450 274 L N 3.484 124.754 121.223 0.078 0.000 2.485 274 L HA 0.082 4.413 4.340 -0.014 0.000 0.279 274 L C -0.472 176.415 176.870 0.027 0.000 1.124 274 L CA 0.937 55.781 54.840 0.008 0.000 0.888 274 L CB -0.242 41.831 42.059 0.025 0.000 1.217 274 L HN 0.578 nan 8.230 nan 0.000 0.464 275 T N 2.308 116.779 114.554 -0.139 0.000 2.926 275 T HA 0.125 4.466 4.350 -0.014 0.000 0.289 275 T C 0.230 174.546 174.700 -0.640 0.000 1.054 275 T CA -0.351 61.637 62.100 -0.186 0.000 1.015 275 T CB 0.976 69.848 68.868 0.006 0.000 1.167 275 T HN 0.710 nan 8.240 nan 0.000 0.526 276 W N 1.354 122.209 121.300 -0.741 0.000 2.407 276 W HA 0.104 4.757 4.660 -0.012 0.000 0.305 276 W C -1.485 174.684 176.519 -0.583 0.000 1.196 276 W CA 0.756 57.600 57.345 -0.835 0.000 1.311 276 W CB -1.060 28.126 29.460 -0.456 0.000 1.135 276 W HN 0.568 nan 8.180 nan 0.000 0.514 277 P HA -0.143 nan 4.420 nan 0.000 0.236 277 P C 1.286 178.081 177.300 -0.843 0.000 1.172 277 P CA 1.160 63.869 63.100 -0.651 0.000 0.759 277 P CB -0.178 31.060 31.700 -0.771 0.000 0.843 278 L N -0.211 120.677 121.223 -0.560 0.000 2.388 278 L HA 0.013 4.344 4.340 -0.014 0.000 0.209 278 L C 2.109 178.667 176.870 -0.520 0.000 1.061 278 L CA 1.408 55.988 54.840 -0.434 0.000 0.834 278 L CB -0.784 41.060 42.059 -0.358 0.000 1.029 278 L HN -0.153 nan 8.230 nan 0.000 0.473 279 Q N -0.868 118.553 119.800 -0.632 0.000 2.137 279 Q HA -0.039 4.293 4.340 -0.014 0.000 0.198 279 Q C 1.458 177.204 176.000 -0.423 0.000 0.960 279 Q CA 1.359 56.852 55.803 -0.516 0.000 0.847 279 Q CB -0.458 27.972 28.738 -0.513 0.000 0.915 279 Q HN 0.203 nan 8.270 nan 0.000 0.448 280 K N 0.250 120.247 120.400 -0.671 0.000 2.417 280 K HA 0.192 4.503 4.320 -0.014 0.000 0.196 280 K C 1.174 177.469 176.600 -0.508 0.000 1.023 280 K CA 0.540 56.451 56.287 -0.627 0.000 1.122 280 K CB 0.465 32.316 32.500 -1.081 0.000 0.850 280 K HN 0.248 nan 8.250 nan 0.000 0.521 281 S N -0.320 115.138 115.700 -0.403 0.000 2.517 281 S HA 0.086 4.548 4.470 -0.014 0.000 0.214 281 S C 0.834 175.438 174.600 0.006 0.000 0.991 281 S CA -0.064 57.999 58.200 -0.228 0.000 0.906 281 S CB 0.082 63.150 63.200 -0.220 0.000 0.789 281 S HN 0.152 nan 8.310 nan 0.000 0.513 282 F N 2.132 121.927 119.950 -0.258 0.000 2.664 282 F HA 0.352 4.870 4.527 -0.014 0.000 0.303 282 F C 1.701 177.407 175.800 -0.156 0.000 1.092 282 F CA -0.136 57.756 58.000 -0.181 0.000 1.305 282 F CB 0.319 39.216 39.000 -0.171 0.000 1.054 282 F HN 0.488 nan 8.300 nan 0.000 0.565 283 E N 0.013 120.186 120.200 -0.046 0.000 2.431 283 E HA 0.051 4.392 4.350 -0.014 0.000 0.200 283 E C 1.595 178.133 176.600 -0.103 0.000 0.995 283 E CA 0.737 57.093 56.400 -0.073 0.000 0.915 283 E CB -0.238 29.411 29.700 -0.085 0.000 0.930 283 E HN 0.487 nan 8.360 nan 0.000 0.496 284 I N -2.459 118.027 120.570 -0.140 0.000 4.139 284 I HA 0.487 4.649 4.170 -0.014 0.000 0.320 284 I C 1.273 177.321 176.117 -0.114 0.000 1.290 284 I CA -0.454 60.769 61.300 -0.129 0.000 1.253 284 I CB 0.448 38.344 38.000 -0.174 0.000 1.122 284 I HN 0.077 nan 8.210 nan 0.000 0.421 285 A N 1.639 124.374 122.820 -0.142 0.000 2.260 285 A HA 0.462 4.773 4.320 -0.014 0.000 0.278 285 A C -0.700 176.799 177.584 -0.142 0.000 1.269 285 A CA 0.016 51.971 52.037 -0.137 0.000 0.824 285 A CB -0.132 18.770 19.000 -0.164 0.000 1.238 285 A HN 0.478 nan 8.150 nan 0.000 0.507 286 D N -1.832 118.488 120.400 -0.134 0.000 2.467 286 D HA 0.398 5.029 4.640 -0.014 0.000 0.245 286 D C 0.593 176.803 176.300 -0.149 0.000 1.038 286 D CA -0.691 53.237 54.000 -0.119 0.000 1.038 286 D CB 0.616 41.370 40.800 -0.077 0.000 1.278 286 D HN 0.529 nan 8.370 nan 0.000 0.564 287 E N -0.065 120.063 120.200 -0.121 0.000 2.171 287 E HA -0.264 4.078 4.350 -0.014 0.000 0.197 287 E C 1.881 178.419 176.600 -0.104 0.000 0.997 287 E CA 1.768 58.097 56.400 -0.118 0.000 0.810 287 E CB 0.039 29.690 29.700 -0.082 0.000 0.738 287 E HN 0.637 nan 8.360 nan 0.000 0.467 288 E N 0.740 120.891 120.200 -0.083 0.000 2.086 288 E HA -0.037 4.304 4.350 -0.014 0.000 0.190 288 E C 1.624 178.186 176.600 -0.064 0.000 0.975 288 E CA 0.965 57.328 56.400 -0.061 0.000 0.813 288 E CB -0.494 29.180 29.700 -0.044 0.000 0.768 288 E HN 0.209 nan 8.360 nan 0.000 0.457 289 M N -0.205 119.351 119.600 -0.074 0.000 2.319 289 M HA 0.070 4.542 4.480 -0.014 0.000 0.265 289 M C 1.801 178.044 176.300 -0.095 0.000 1.068 289 M CA 1.269 56.531 55.300 -0.064 0.000 1.118 289 M CB 0.168 32.736 32.600 -0.054 0.000 1.395 289 M HN 0.098 nan 8.290 nan 0.000 0.435 290 K N 0.309 120.600 120.400 -0.182 0.000 2.643 290 K HA 0.013 4.325 4.320 -0.014 0.000 0.193 290 K C 0.961 177.474 176.600 -0.144 0.000 1.027 290 K CA 0.276 56.386 56.287 -0.294 0.000 1.033 290 K CB -0.040 32.147 32.500 -0.523 0.000 0.827 290 K HN 0.456 nan 8.250 nan 0.000 0.500 291 L N -0.894 120.284 121.223 -0.075 0.000 2.624 291 L HA 0.023 4.354 4.340 -0.014 0.000 0.222 291 L C 1.639 178.506 176.870 -0.005 0.000 1.046 291 L CA 0.106 54.927 54.840 -0.031 0.000 0.872 291 L CB 0.077 42.116 42.059 -0.033 0.000 1.190 291 L HN -0.012 nan 8.230 nan 0.000 0.487 292 K N 0.977 121.371 120.400 -0.009 0.000 1.987 292 K HA -0.243 4.068 4.320 -0.014 0.000 0.216 292 K C 2.258 178.873 176.600 0.025 0.000 1.051 292 K CA 2.293 58.582 56.287 0.004 0.000 0.942 292 K CB -0.946 31.553 32.500 -0.002 0.000 0.722 292 K HN 0.255 nan 8.250 nan 0.000 0.444 293 I N 0.970 121.567 120.570 0.044 0.000 2.208 293 I HA -0.250 3.911 4.170 -0.014 0.000 0.245 293 I C 2.587 178.771 176.117 0.112 0.000 1.097 293 I CA 2.572 63.927 61.300 0.092 0.000 1.363 293 I CB -1.331 36.770 38.000 0.168 0.000 1.051 293 I HN 0.315 nan 8.210 nan 0.000 0.413 294 S N 0.055 115.812 115.700 0.094 0.000 2.356 294 S HA -0.177 4.285 4.470 -0.014 0.000 0.223 294 S C 2.432 177.079 174.600 0.079 0.000 1.032 294 S CA 2.575 60.825 58.200 0.084 0.000 1.005 294 S CB -0.487 62.762 63.200 0.083 0.000 0.867 294 S HN 0.962 nan 8.310 nan 0.000 0.449 295 E N 1.371 121.605 120.200 0.057 0.000 2.152 295 E HA -0.009 4.333 4.350 -0.014 0.000 0.192 295 E C 1.580 178.209 176.600 0.049 0.000 0.983 295 E CA 1.303 57.729 56.400 0.043 0.000 0.818 295 E CB -0.734 28.980 29.700 0.023 0.000 0.758 295 E HN 0.719 nan 8.360 nan 0.000 0.467 296 N N -0.837 117.898 118.700 0.058 0.000 2.280 296 N HA 0.064 4.795 4.740 -0.014 0.000 0.192 296 N C -0.608 174.933 175.510 0.052 0.000 1.109 296 N CA -0.216 52.855 53.050 0.034 0.000 0.855 296 N CB 0.105 38.595 38.487 0.005 0.000 0.974 296 N HN 0.398 nan 8.380 nan 0.000 0.482 297 Y N 1.494 121.766 120.300 -0.047 0.000 2.544 297 Y HA 0.272 4.814 4.550 -0.014 0.000 0.330 297 Y C 1.584 177.450 175.900 -0.057 0.000 1.136 297 Y CA 0.759 58.825 58.100 -0.056 0.000 1.417 297 Y CB 0.300 38.730 38.460 -0.050 0.000 1.229 297 Y HN 0.372 nan 8.280 nan 0.000 0.532 298 G N 2.544 111.156 108.800 -0.313 0.000 2.148 298 G HA2 -0.340 3.612 3.960 -0.014 0.000 0.254 298 G HA3 -0.340 3.612 3.960 -0.014 0.000 0.254 298 G C 0.766 175.597 174.900 -0.115 0.000 0.981 298 G CA 0.723 45.697 45.100 -0.211 0.000 0.670 298 G HN 0.690 nan 8.290 nan 0.000 0.528 299 K N -0.858 119.482 120.400 -0.100 0.000 2.585 299 K HA 0.286 4.598 4.320 -0.014 0.000 0.198 299 K C 0.248 176.812 176.600 -0.061 0.000 1.403 299 K CA 0.895 57.147 56.287 -0.058 0.000 1.021 299 K CB 0.153 32.636 32.500 -0.029 0.000 1.558 299 K HN 0.510 nan 8.250 nan 0.000 0.524 300 N N 0.678 119.335 118.700 -0.071 0.000 2.607 300 N HA 0.288 5.019 4.740 -0.014 0.000 0.271 300 N C -0.188 175.265 175.510 -0.095 0.000 1.142 300 N CA 0.226 53.235 53.050 -0.068 0.000 0.810 300 N CB 1.728 40.188 38.487 -0.045 0.000 1.306 300 N HN 0.180 nan 8.380 nan 0.000 0.536 301 S N 0.718 116.351 115.700 -0.111 0.000 2.368 301 S HA -0.148 4.313 4.470 -0.014 0.000 0.225 301 S C 1.857 176.393 174.600 -0.107 0.000 1.030 301 S CA 1.202 59.322 58.200 -0.132 0.000 0.999 301 S CB -0.056 63.078 63.200 -0.110 0.000 0.844 301 S HN 0.635 nan 8.310 nan 0.000 0.459 302 S N 1.403 117.059 115.700 -0.073 0.000 2.392 302 S HA -0.160 4.301 4.470 -0.014 0.000 0.225 302 S C 1.805 176.369 174.600 -0.061 0.000 1.041 302 S CA 1.470 59.638 58.200 -0.054 0.000 1.100 302 S CB -0.586 62.590 63.200 -0.039 0.000 1.029 302 S HN 0.289 nan 8.310 nan 0.000 0.424 303 L N 1.282 122.471 121.223 -0.057 0.000 2.043 303 L HA -0.094 4.237 4.340 -0.014 0.000 0.212 303 L C 2.463 179.281 176.870 -0.087 0.000 1.075 303 L CA 1.438 56.247 54.840 -0.052 0.000 0.752 303 L CB -1.004 41.032 42.059 -0.038 0.000 0.891 303 L HN 0.228 nan 8.230 nan 0.000 0.432 304 V N -0.308 119.524 119.914 -0.137 0.000 2.626 304 V HA -0.277 3.834 4.120 -0.014 0.000 0.252 304 V C 2.808 178.609 176.094 -0.488 0.000 1.067 304 V CA 2.025 64.164 62.300 -0.268 0.000 1.081 304 V CB -1.066 30.610 31.823 -0.245 0.000 0.686 304 V HN 0.612 nan 8.190 nan 0.000 0.468 305 K N -0.762 119.477 120.400 -0.268 0.000 2.296 305 K HA -0.147 4.164 4.320 -0.014 0.000 0.200 305 K C 1.717 178.351 176.600 0.057 0.000 1.048 305 K CA 1.396 57.623 56.287 -0.099 0.000 0.966 305 K CB -0.494 32.021 32.500 0.025 0.000 0.754 305 K HN 0.541 nan 8.250 nan 0.000 0.466 306 D N 0.197 120.598 120.400 0.001 0.000 2.123 306 D HA -0.078 4.554 4.640 -0.014 0.000 0.200 306 D C 2.097 178.442 176.300 0.075 0.000 0.976 306 D CA 1.489 55.515 54.000 0.043 0.000 0.831 306 D CB -0.321 40.486 40.800 0.012 0.000 0.974 306 D HN 0.541 nan 8.370 nan 0.000 0.469 307 C N 0.786 120.117 119.300 0.051 0.000 2.432 307 C HA -0.141 4.310 4.460 -0.014 0.000 0.277 307 C C 2.532 177.649 174.990 0.212 0.000 1.249 307 C CA -0.049 59.028 59.018 0.098 0.000 1.725 307 C CB -1.360 26.425 27.740 0.075 0.000 2.028 307 C HN 0.288 nan 8.230 nan 0.000 0.477 308 Y N 2.151 122.455 120.300 0.007 0.000 2.114 308 Y HA -0.207 4.334 4.550 -0.015 0.000 0.282 308 Y C 2.632 178.568 175.900 0.060 0.000 1.165 308 Y CA 1.300 59.364 58.100 -0.060 0.000 1.148 308 Y CB -1.403 36.932 38.460 -0.208 0.000 0.972 308 Y HN 0.500 nan 8.280 nan 0.000 0.504 309 N N 0.635 119.526 118.700 0.319 0.000 2.025 309 N HA -0.197 4.535 4.740 -0.014 0.000 0.194 309 N C 2.076 177.686 175.510 0.167 0.000 1.044 309 N CA 1.444 54.641 53.050 0.245 0.000 0.851 309 N CB -0.525 38.066 38.487 0.174 0.000 1.036 309 N HN 0.288 nan 8.380 nan 0.000 0.422 310 L N 1.834 123.135 121.223 0.130 0.000 1.965 310 L HA -0.184 4.148 4.340 -0.014 0.000 0.226 310 L C 2.450 179.387 176.870 0.111 0.000 1.083 310 L CA 1.689 56.587 54.840 0.097 0.000 0.790 310 L CB -1.101 41.002 42.059 0.075 0.000 0.898 310 L HN 0.291 nan 8.230 nan 0.000 0.439 311 L N -1.112 120.183 121.223 0.119 0.000 2.349 311 L HA -0.172 4.160 4.340 -0.014 0.000 0.220 311 L C 0.762 177.773 176.870 0.234 0.000 1.130 311 L CA 0.605 55.527 54.840 0.137 0.000 0.791 311 L CB -0.478 41.616 42.059 0.058 0.000 0.918 311 L HN 0.386 nan 8.230 nan 0.000 0.444 312 K N 0.072 120.593 120.400 0.202 0.000 3.939 312 K HA -0.198 4.113 4.320 -0.014 0.000 0.281 312 K C 0.686 177.473 176.600 0.311 0.000 0.981 312 K CA 0.070 56.495 56.287 0.230 0.000 0.833 312 K CB -0.949 31.644 32.500 0.154 0.000 1.501 312 K HN 0.051 nan 8.250 nan 0.000 0.445 313 I N 1.007 121.705 120.570 0.213 0.000 2.248 313 I HA -0.324 3.838 4.170 -0.014 0.000 0.248 313 I C 1.878 178.253 176.117 0.429 0.000 1.107 313 I CA 1.747 63.153 61.300 0.176 0.000 1.373 313 I CB -0.941 36.820 38.000 -0.399 0.000 1.055 313 I HN 0.582 nan 8.210 nan 0.000 0.418 314 N N 1.076 120.037 118.700 0.436 0.000 2.381 314 N HA -0.225 4.506 4.740 -0.014 0.000 0.182 314 N C 1.606 177.322 175.510 0.343 0.000 1.025 314 N CA 0.919 54.218 53.050 0.415 0.000 0.888 314 N CB -0.525 38.153 38.487 0.317 0.000 0.965 314 N HN 0.601 nan 8.380 nan 0.000 0.438 315 E N 1.624 121.976 120.200 0.253 0.000 1.998 315 E HA -0.214 4.127 4.350 -0.014 0.000 0.196 315 E C 1.457 178.117 176.600 0.100 0.000 1.003 315 E CA 1.105 57.548 56.400 0.071 0.000 0.829 315 E CB -0.295 29.294 29.700 -0.185 0.000 0.777 315 E HN 0.493 nan 8.360 nan 0.000 0.460 316 H N -1.371 117.860 119.070 0.269 0.000 2.521 316 H HA -0.125 4.422 4.556 -0.015 0.000 0.286 316 H C 1.870 177.512 175.328 0.523 0.000 1.034 316 H CA 1.051 57.297 56.048 0.330 0.000 1.278 316 H CB -0.212 29.720 29.762 0.284 0.000 1.386 316 H HN 0.393 nan 8.280 nan 0.000 0.567 317 Y N 1.938 122.534 120.300 0.493 0.000 2.314 317 Y HA -0.106 4.435 4.550 -0.015 0.000 0.293 317 Y C 2.222 178.232 175.900 0.184 0.000 1.129 317 Y CA 0.533 58.736 58.100 0.171 0.000 1.201 317 Y CB -0.431 37.998 38.460 -0.051 0.000 0.999 317 Y HN 0.003 nan 8.280 nan 0.000 0.541 318 L N 0.061 121.344 121.223 0.100 0.000 2.017 318 L HA -0.211 4.121 4.340 -0.014 0.000 0.208 318 L C 2.370 179.241 176.870 0.002 0.000 1.073 318 L CA 1.886 56.715 54.840 -0.019 0.000 0.745 318 L CB -0.553 41.533 42.059 0.045 0.000 0.894 318 L HN 0.204 nan 8.230 nan 0.000 0.432 319 E N -0.827 119.431 120.200 0.098 0.000 2.085 319 E HA -0.302 4.039 4.350 -0.014 0.000 0.194 319 E C 2.034 178.691 176.600 0.094 0.000 0.994 319 E CA 1.676 58.133 56.400 0.096 0.000 0.801 319 E CB -0.410 29.380 29.700 0.150 0.000 0.743 319 E HN 0.468 nan 8.360 nan 0.000 0.453 320 Y N 2.038 122.374 120.300 0.061 0.000 2.053 320 Y HA -0.323 4.218 4.550 -0.015 0.000 0.277 320 Y C 2.458 178.278 175.900 -0.134 0.000 1.159 320 Y CA 2.176 60.299 58.100 0.039 0.000 1.125 320 Y CB -0.215 38.305 38.460 0.100 0.000 0.969 320 Y HN -0.023 nan 8.280 nan 0.000 0.492 321 Q N -0.587 119.144 119.800 -0.115 0.000 2.112 321 Q HA -0.301 4.030 4.340 -0.014 0.000 0.206 321 Q C 2.350 178.181 176.000 -0.281 0.000 0.987 321 Q CA 1.958 57.640 55.803 -0.202 0.000 0.858 321 Q CB -0.245 28.425 28.738 -0.114 0.000 0.905 321 Q HN 0.318 nan 8.270 nan 0.000 0.420 322 R N 0.961 121.354 120.500 -0.177 0.000 2.083 322 R HA -0.132 4.200 4.340 -0.014 0.000 0.237 322 R C 1.553 177.744 176.300 -0.182 0.000 1.137 322 R CA 1.947 57.961 56.100 -0.143 0.000 0.951 322 R CB -0.414 29.839 30.300 -0.079 0.000 0.851 322 R HN 0.258 nan 8.270 nan 0.000 0.434 323 N N 0.229 118.804 118.700 -0.208 0.000 2.270 323 N HA -0.055 4.676 4.740 -0.014 0.000 0.181 323 N C 1.495 176.826 175.510 -0.298 0.000 1.016 323 N CA 1.406 54.330 53.050 -0.210 0.000 0.870 323 N CB -0.303 38.072 38.487 -0.187 0.000 0.979 323 N HN 0.391 nan 8.380 nan 0.000 0.431 324 A N 1.146 123.652 122.820 -0.523 0.000 1.902 324 A HA -0.029 4.283 4.320 -0.014 0.000 0.217 324 A C 2.278 179.528 177.584 -0.558 0.000 1.181 324 A CA 0.932 52.556 52.037 -0.688 0.000 0.623 324 A CB -0.585 17.697 19.000 -1.196 0.000 0.818 324 A HN 0.202 nan 8.150 nan 0.000 0.443 325 L N -1.048 119.879 121.223 -0.494 0.000 2.270 325 L HA -0.053 4.279 4.340 -0.014 0.000 0.210 325 L C 2.132 178.897 176.870 -0.176 0.000 1.104 325 L CA 0.843 55.494 54.840 -0.315 0.000 0.804 325 L CB -0.385 41.541 42.059 -0.221 0.000 0.937 325 L HN 0.282 nan 8.230 nan 0.000 0.450 326 D N -0.161 120.149 120.400 -0.149 0.000 2.084 326 D HA -0.247 4.384 4.640 -0.014 0.000 0.196 326 D C 1.995 178.284 176.300 -0.019 0.000 0.985 326 D CA 1.339 55.295 54.000 -0.072 0.000 0.826 326 D CB -0.027 40.737 40.800 -0.059 0.000 0.978 326 D HN 0.204 nan 8.370 nan 0.000 0.456 327 Y N 0.933 121.130 120.300 -0.170 0.000 2.274 327 Y HA -0.056 4.486 4.550 -0.015 0.000 0.290 327 Y C 2.206 178.030 175.900 -0.126 0.000 1.145 327 Y CA 0.979 58.996 58.100 -0.138 0.000 1.203 327 Y CB -0.450 37.917 38.460 -0.155 0.000 0.984 327 Y HN -0.010 nan 8.280 nan 0.000 0.533 328 L N -0.752 120.371 121.223 -0.166 0.000 1.994 328 L HA -0.260 4.071 4.340 -0.014 0.000 0.208 328 L C 2.391 179.157 176.870 -0.173 0.000 1.071 328 L CA 1.669 56.381 54.840 -0.213 0.000 0.745 328 L CB -0.532 41.410 42.059 -0.194 0.000 0.892 328 L HN 0.175 nan 8.230 nan 0.000 0.431 329 I N 0.104 120.602 120.570 -0.120 0.000 2.226 329 I HA -0.311 3.850 4.170 -0.014 0.000 0.245 329 I C 3.093 179.161 176.117 -0.082 0.000 1.100 329 I CA 1.576 62.829 61.300 -0.078 0.000 1.374 329 I CB -0.624 37.343 38.000 -0.056 0.000 1.057 329 I HN 0.218 nan 8.210 nan 0.000 0.413 330 K N 0.528 120.869 120.400 -0.097 0.000 2.147 330 K HA -0.157 4.154 4.320 -0.014 0.000 0.205 330 K C 1.962 178.483 176.600 -0.131 0.000 1.049 330 K CA 1.446 57.680 56.287 -0.087 0.000 0.936 330 K CB -1.029 31.441 32.500 -0.051 0.000 0.722 330 K HN 0.168 nan 8.250 nan 0.000 0.446 331 L N 0.553 121.636 121.223 -0.233 0.000 2.072 331 L HA 0.003 4.335 4.340 -0.014 0.000 0.205 331 L C 2.443 179.241 176.870 -0.121 0.000 1.079 331 L CA 1.237 55.929 54.840 -0.247 0.000 0.752 331 L CB -0.083 41.738 42.059 -0.397 0.000 0.906 331 L HN 0.195 nan 8.230 nan 0.000 0.436 332 V N 0.007 119.870 119.914 -0.085 0.000 2.759 332 V HA -0.208 3.903 4.120 -0.014 0.000 0.256 332 V C 2.801 178.906 176.094 0.018 0.000 1.080 332 V CA 1.758 64.062 62.300 0.007 0.000 1.101 332 V CB -1.594 30.255 31.823 0.043 0.000 0.698 332 V HN 0.585 nan 8.190 nan 0.000 0.477 333 K N -0.022 120.369 120.400 -0.016 0.000 2.439 333 K HA -0.060 4.252 4.320 -0.014 0.000 0.197 333 K C 1.513 178.113 176.600 -0.001 0.000 1.041 333 K CA 1.538 57.821 56.287 -0.007 0.000 0.970 333 K CB -1.456 31.034 32.500 -0.017 0.000 0.773 333 K HN 0.767 nan 8.250 nan 0.000 0.479 334 D N -0.780 119.617 120.400 -0.004 0.000 2.369 334 D HA 0.484 5.116 4.640 -0.014 0.000 0.211 334 D C 0.840 177.155 176.300 0.025 0.000 1.077 334 D CA 0.378 54.379 54.000 0.002 0.000 0.842 334 D CB -0.719 40.072 40.800 -0.015 0.000 0.947 334 D HN 0.748 nan 8.370 nan 0.000 0.509 335 I N 0.065 120.666 120.570 0.051 0.000 2.692 335 I HA 0.442 4.604 4.170 -0.014 0.000 0.284 335 I C 2.081 178.227 176.117 0.049 0.000 1.159 335 I CA 0.343 61.694 61.300 0.085 0.000 1.423 335 I CB 0.099 38.200 38.000 0.168 0.000 1.380 335 I HN 0.144 nan 8.210 nan 0.000 0.580 336 T N 2.972 117.555 114.554 0.047 0.000 2.812 336 T HA 0.136 4.477 4.350 -0.014 0.000 0.264 336 T C 1.069 175.774 174.700 0.009 0.000 1.042 336 T CA 1.587 63.702 62.100 0.025 0.000 1.140 336 T CB -0.436 68.448 68.868 0.027 0.000 0.870 336 T HN 1.133 nan 8.240 nan 0.000 0.445 337 D N 0.810 121.211 120.400 0.001 0.000 2.313 337 D HA 0.475 5.107 4.640 -0.014 0.000 0.239 337 D C 0.869 177.141 176.300 -0.046 0.000 1.142 337 D CA 0.240 54.221 54.000 -0.030 0.000 0.847 337 D CB -0.152 40.616 40.800 -0.052 0.000 1.082 337 D HN 0.377 nan 8.370 nan 0.000 0.480 338 D N 0.438 120.815 120.400 -0.039 0.000 2.311 338 D HA -0.118 4.513 4.640 -0.014 0.000 0.212 338 D C 2.058 178.316 176.300 -0.069 0.000 0.972 338 D CA 1.821 55.797 54.000 -0.041 0.000 0.887 338 D CB -0.251 40.532 40.800 -0.030 0.000 0.915 338 D HN 0.433 nan 8.370 nan 0.000 0.497 339 S N -0.184 115.461 115.700 -0.091 0.000 2.348 339 S HA 0.022 4.483 4.470 -0.014 0.000 0.219 339 S C 2.027 176.500 174.600 -0.211 0.000 1.033 339 S CA 0.708 58.833 58.200 -0.125 0.000 0.974 339 S CB -0.152 62.978 63.200 -0.116 0.000 0.868 339 S HN 0.385 nan 8.310 nan 0.000 0.459 340 L N 2.243 123.304 121.223 -0.270 0.000 2.017 340 L HA -0.109 4.222 4.340 -0.014 0.000 0.208 340 L C 3.235 179.715 176.870 -0.650 0.000 1.073 340 L CA 2.186 56.686 54.840 -0.566 0.000 0.745 340 L CB -1.679 40.107 42.059 -0.454 0.000 0.894 340 L HN 0.469 nan 8.230 nan 0.000 0.432 341 Q N -0.157 119.503 119.800 -0.233 0.000 2.096 341 Q HA -0.330 4.002 4.340 -0.014 0.000 0.208 341 Q C 2.484 178.459 176.000 -0.042 0.000 0.993 341 Q CA 2.782 58.564 55.803 -0.035 0.000 0.862 341 Q CB -1.314 27.428 28.738 0.006 0.000 0.915 341 Q HN 0.483 nan 8.270 nan 0.000 0.416 342 K N -0.551 119.801 120.400 -0.080 0.000 2.097 342 K HA 0.005 4.316 4.320 -0.014 0.000 0.205 342 K C 2.424 179.022 176.600 -0.004 0.000 1.050 342 K CA 1.071 57.344 56.287 -0.022 0.000 0.938 342 K CB -0.821 31.667 32.500 -0.020 0.000 0.718 342 K HN 0.559 nan 8.250 nan 0.000 0.442 343 V N 0.319 120.148 119.914 -0.143 0.000 2.407 343 V HA -0.164 3.947 4.120 -0.014 0.000 0.248 343 V C 2.076 178.193 176.094 0.039 0.000 1.055 343 V CA 1.810 64.035 62.300 -0.124 0.000 1.049 343 V CB -0.698 30.905 31.823 -0.366 0.000 0.662 343 V HN 0.299 nan 8.190 nan 0.000 0.455 344 F N -0.992 118.980 119.950 0.037 0.000 2.206 344 F HA 0.014 4.531 4.527 -0.015 0.000 0.298 344 F C 2.248 178.060 175.800 0.020 0.000 1.090 344 F CA 0.323 58.330 58.000 0.012 0.000 1.323 344 F CB -0.755 38.235 39.000 -0.017 0.000 1.028 344 F HN 0.067 nan 8.300 nan 0.000 0.492 345 I N -0.437 120.255 120.570 0.203 0.000 2.202 345 I HA -0.300 3.862 4.170 -0.014 0.000 0.242 345 I C 2.484 178.680 176.117 0.131 0.000 1.091 345 I CA 1.687 63.060 61.300 0.122 0.000 1.368 345 I CB -1.261 36.780 38.000 0.068 0.000 1.058 345 I HN 0.198 nan 8.210 nan 0.000 0.410 346 H N 0.757 119.860 119.070 0.055 0.000 2.353 346 H HA -0.198 4.349 4.556 -0.015 0.000 0.300 346 H C 2.042 177.423 175.328 0.088 0.000 1.090 346 H CA 1.697 57.774 56.048 0.049 0.000 1.327 346 H CB -0.023 29.738 29.762 -0.002 0.000 1.383 346 H HN 0.113 nan 8.280 nan 0.000 0.508 347 L N 0.458 121.803 121.223 0.204 0.000 1.955 347 L HA -0.162 4.169 4.340 -0.014 0.000 0.213 347 L C 2.254 179.132 176.870 0.012 0.000 1.072 347 L CA 1.881 56.793 54.840 0.120 0.000 0.755 347 L CB -0.738 41.418 42.059 0.161 0.000 0.888 347 L HN 0.441 nan 8.230 nan 0.000 0.432 348 I N -1.166 119.421 120.570 0.027 0.000 2.248 348 I HA -0.365 3.796 4.170 -0.014 0.000 0.248 348 I C 2.507 178.638 176.117 0.024 0.000 1.107 348 I CA 1.626 62.931 61.300 0.008 0.000 1.373 348 I CB -0.569 37.441 38.000 0.018 0.000 1.055 348 I HN 0.499 nan 8.210 nan 0.000 0.418 349 H N 0.818 119.839 119.070 -0.081 0.000 2.357 349 H HA -0.181 4.368 4.556 -0.013 0.000 0.301 349 H C 2.264 177.505 175.328 -0.146 0.000 1.082 349 H CA 1.776 57.754 56.048 -0.117 0.000 1.342 349 H CB -0.028 29.636 29.762 -0.163 0.000 1.389 349 H HN 0.252 nan 8.280 nan 0.000 0.511 350 Q N -0.298 119.324 119.800 -0.296 0.000 2.167 350 Q HA -0.098 4.234 4.340 -0.014 0.000 0.202 350 Q C 1.830 177.723 176.000 -0.178 0.000 0.970 350 Q CA 1.094 56.716 55.803 -0.301 0.000 0.855 350 Q CB 0.200 28.815 28.738 -0.204 0.000 0.911 350 Q HN 0.495 nan 8.270 nan 0.000 0.438 351 I N -0.205 120.305 120.570 -0.099 0.000 2.193 351 I HA -0.199 3.962 4.170 -0.014 0.000 0.240 351 I C 2.474 178.501 176.117 -0.150 0.000 1.084 351 I CA 0.987 62.274 61.300 -0.023 0.000 1.365 351 I CB -1.408 36.587 38.000 -0.009 0.000 1.064 351 I HN 0.144 nan 8.210 nan 0.000 0.410 352 S N 0.446 116.084 115.700 -0.104 0.000 2.359 352 S HA -0.239 4.223 4.470 -0.014 0.000 0.223 352 S C 1.943 176.415 174.600 -0.214 0.000 1.039 352 S CA 1.700 59.842 58.200 -0.096 0.000 1.042 352 S CB -0.165 63.073 63.200 0.062 0.000 0.915 352 S HN 0.390 nan 8.310 nan 0.000 0.439 353 E N 0.231 120.277 120.200 -0.257 0.000 2.038 353 E HA -0.177 4.165 4.350 -0.014 0.000 0.195 353 E C 2.213 178.676 176.600 -0.228 0.000 1.000 353 E CA 1.427 57.671 56.400 -0.260 0.000 0.803 353 E CB -0.395 29.085 29.700 -0.368 0.000 0.750 353 E HN 0.489 nan 8.360 nan 0.000 0.448 354 L N 0.961 122.054 121.223 -0.215 0.000 2.079 354 L HA -0.202 4.130 4.340 -0.014 0.000 0.210 354 L C 2.345 179.073 176.870 -0.237 0.000 1.081 354 L CA 0.932 55.672 54.840 -0.166 0.000 0.752 354 L CB -0.108 41.906 42.059 -0.076 0.000 0.896 354 L HN 0.143 nan 8.230 nan 0.000 0.433 355 I N -0.785 119.546 120.570 -0.398 0.000 2.286 355 I HA -0.242 3.920 4.170 -0.014 0.000 0.248 355 I C 0.683 176.491 176.117 -0.515 0.000 1.115 355 I CA 1.093 61.997 61.300 -0.660 0.000 1.392 355 I CB -0.082 37.329 38.000 -0.982 0.000 1.065 355 I HN 0.148 nan 8.210 nan 0.000 0.418 356 T N 2.248 116.606 114.554 -0.327 0.000 3.766 356 T HA 0.264 4.606 4.350 -0.014 0.000 0.327 356 T C 0.060 174.682 174.700 -0.130 0.000 1.595 356 T CA 0.080 62.067 62.100 -0.187 0.000 1.204 356 T CB -1.003 67.782 68.868 -0.139 0.000 1.245 356 T HN 0.474 nan 8.240 nan 0.000 0.875 357 N N 0.000 118.634 118.700 -0.109 0.000 1.763 357 N HA 0.000 4.731 4.740 -0.014 0.000 0.220 357 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 357 N CB 0.000 38.436 38.487 -0.086 0.000 1.341 357 N HN 0.000 nan 8.380 nan 0.000 0.667