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 3dg8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMEQVCDVFD IYAICACCKV ESKNEGKKNE VFNNYTFRGL GNKGVLPWKC DATA SEQUENCE ISLDMKYFRA VTTYVNESKY EKLKYKRCKY LXXXXXXXXX XXPNSKKLQN DATA SEQUENCE VVVMGRTNWE SIPKKFKPLS NRINVILSRT LKKEDFDEDV YIINKVEDLI DATA SEQUENCE VLLGKLNYYK CFILGGSVVY QEFLEKKLIK KIYFTRINST YECDVFFPEI DATA SEQUENCE NENEYQIISV SDVYTSNNTT LDFIIYKKTN NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 M N 1.553 121.171 119.600 0.029 0.000 1.878 2 M HA 0.204 4.684 4.480 -0.000 0.000 0.236 2 M C 0.331 176.661 176.300 0.051 0.000 1.315 2 M CA 1.042 56.369 55.300 0.045 0.000 0.986 2 M CB 0.441 33.070 32.600 0.049 0.000 1.324 2 M HN 0.199 nan 8.290 nan 0.000 0.474 3 E N 0.382 120.630 120.200 0.081 0.000 2.244 3 E HA 0.346 4.695 4.350 -0.000 0.000 0.260 3 E C -1.440 175.204 176.600 0.073 0.000 0.884 3 E CA -0.926 55.517 56.400 0.072 0.000 0.777 3 E CB 1.058 30.833 29.700 0.126 0.000 1.197 3 E HN 0.306 nan 8.360 nan 0.000 0.416 4 Q N 2.303 122.113 119.800 0.016 0.000 2.279 4 Q HA 0.126 4.466 4.340 -0.000 0.000 0.256 4 Q C 1.295 177.286 176.000 -0.015 0.000 0.937 4 Q CA -0.193 55.627 55.803 0.027 0.000 0.933 4 Q CB 2.130 30.889 28.738 0.035 0.000 1.189 4 Q HN 0.580 nan 8.270 nan 0.000 0.417 5 V N 2.389 122.341 119.914 0.065 0.000 2.278 5 V HA -0.400 3.720 4.120 -0.000 0.000 0.251 5 V C 2.360 178.536 176.094 0.136 0.000 1.062 5 V CA 2.492 64.882 62.300 0.151 0.000 1.038 5 V CB -1.287 30.657 31.823 0.202 0.000 0.646 5 V HN 1.027 nan 8.190 nan 0.000 0.447 6 C N 0.262 119.625 119.300 0.105 0.000 2.376 6 C HA -0.282 4.178 4.460 -0.000 0.000 0.275 6 C C 2.550 177.550 174.990 0.016 0.000 1.200 6 C CA 1.411 60.480 59.018 0.085 0.000 1.756 6 C CB -1.455 26.360 27.740 0.124 0.000 2.050 6 C HN 0.653 nan 8.230 nan 0.000 0.460 7 D N 0.855 121.252 120.400 -0.003 0.000 2.117 7 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 7 D C 2.273 178.493 176.300 -0.132 0.000 0.987 7 D CA 1.830 55.806 54.000 -0.040 0.000 0.829 7 D CB -0.034 40.744 40.800 -0.036 0.000 0.961 7 D HN 0.480 nan 8.370 nan 0.000 0.460 8 V N 0.123 119.898 119.914 -0.230 0.000 2.244 8 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 8 V C 2.223 178.055 176.094 -0.437 0.000 1.042 8 V CA 1.344 63.378 62.300 -0.443 0.000 1.006 8 V CB -0.757 30.554 31.823 -0.855 0.000 0.641 8 V HN 0.094 nan 8.190 nan 0.000 0.446 9 F N -0.336 119.510 119.950 -0.175 0.000 2.748 9 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 9 F C 0.784 176.513 175.800 -0.117 0.000 1.154 9 F CA 0.336 58.301 58.000 -0.059 0.000 1.446 9 F CB -0.389 38.626 39.000 0.025 0.000 1.112 9 F HN 0.186 nan 8.300 nan 0.000 0.584 10 D N 1.613 121.943 120.400 -0.116 0.000 3.133 10 D HA -0.189 4.451 4.640 -0.000 0.000 0.239 10 D C -0.409 175.517 176.300 -0.622 0.000 1.136 10 D CA 0.572 54.324 54.000 -0.414 0.000 0.898 10 D CB -1.030 39.510 40.800 -0.433 0.000 0.959 10 D HN 0.222 nan 8.370 nan 0.000 0.415 11 I N 1.714 122.007 120.570 -0.462 0.000 2.312 11 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 11 I C 0.181 176.103 176.117 -0.326 0.000 1.008 11 I CA -0.651 60.436 61.300 -0.354 0.000 1.226 11 I CB 0.652 38.599 38.000 -0.089 0.000 1.371 11 I HN -0.054 nan 8.210 nan 0.000 0.468 12 Y N 4.260 124.570 120.300 0.016 0.000 2.621 12 Y HA 0.797 5.347 4.550 -0.000 0.000 0.334 12 Y C 0.238 176.289 175.900 0.252 0.000 1.074 12 Y CA -1.570 56.648 58.100 0.197 0.000 1.149 12 Y CB 1.643 40.297 38.460 0.322 0.000 1.302 12 Y HN 0.526 nan 8.280 nan 0.000 0.501 13 A N 1.888 125.038 122.820 0.550 0.000 2.359 13 A HA 0.721 5.041 4.320 -0.000 0.000 0.303 13 A C -1.462 176.428 177.584 0.511 0.000 1.066 13 A CA -0.626 51.690 52.037 0.464 0.000 0.730 13 A CB 0.797 20.021 19.000 0.374 0.000 1.211 13 A HN 0.770 nan 8.150 nan 0.000 0.439 14 I N 2.848 123.707 120.570 0.483 0.000 2.530 14 I HA 0.722 4.892 4.170 -0.000 0.000 0.297 14 I C -0.261 176.075 176.117 0.365 0.000 1.011 14 I CA -0.439 61.107 61.300 0.410 0.000 1.107 14 I CB 1.409 39.573 38.000 0.274 0.000 1.285 14 I HN 1.036 nan 8.210 nan 0.000 0.436 15 C N 4.396 123.812 119.300 0.194 0.000 3.336 15 C HA 0.989 5.449 4.460 -0.000 0.000 0.339 15 C C -0.840 174.113 174.990 -0.061 0.000 1.468 15 C CA -0.495 58.547 59.018 0.040 0.000 1.287 15 C CB 1.035 28.639 27.740 -0.227 0.000 1.682 15 C HN 1.008 nan 8.230 nan 0.000 0.451 16 A N 0.108 122.888 122.820 -0.066 0.000 2.442 16 A HA 0.752 5.072 4.320 -0.000 0.000 0.284 16 A C -0.926 176.706 177.584 0.079 0.000 1.058 16 A CA -0.216 51.818 52.037 -0.006 0.000 0.738 16 A CB 0.486 19.595 19.000 0.181 0.000 1.242 16 A HN 1.316 nan 8.150 nan 0.000 0.421 17 C N 2.056 121.341 119.300 -0.024 0.000 2.455 17 C HA 0.775 5.235 4.460 -0.000 0.000 0.320 17 C C 0.887 176.096 174.990 0.364 0.000 1.226 17 C CA -0.892 58.259 59.018 0.221 0.000 1.569 17 C CB 0.058 27.920 27.740 0.202 0.000 2.200 17 C HN 1.087 nan 8.230 nan 0.000 0.491 18 C N 1.869 121.438 119.300 0.447 0.000 2.604 18 C HA 0.742 5.202 4.460 -0.000 0.000 0.416 18 C C -0.268 174.945 174.990 0.372 0.000 1.566 18 C CA -0.936 58.353 59.018 0.451 0.000 1.812 18 C CB 0.177 28.288 27.740 0.619 0.000 2.028 18 C HN 0.863 nan 8.230 nan 0.000 0.489 19 K N 0.656 121.205 120.400 0.249 0.000 2.110 19 K HA 0.623 4.943 4.320 -0.000 0.000 0.263 19 K C -0.049 176.630 176.600 0.130 0.000 0.975 19 K CA -0.450 55.868 56.287 0.051 0.000 0.895 19 K CB 1.685 34.127 32.500 -0.097 0.000 1.060 19 K HN 0.731 nan 8.250 nan 0.000 0.448 20 V N -1.453 118.512 119.914 0.085 0.000 3.211 20 V HA 0.396 4.516 4.120 -0.000 0.000 0.319 20 V C -0.307 175.821 176.094 0.057 0.000 1.096 20 V CA -0.823 61.554 62.300 0.130 0.000 1.029 20 V CB 1.338 33.250 31.823 0.149 0.000 1.137 20 V HN 0.678 nan 8.190 nan 0.000 0.453 21 E N 0.662 120.905 120.200 0.072 0.000 2.167 21 E HA 0.311 4.661 4.350 -0.000 0.000 0.284 21 E C 0.399 177.004 176.600 0.008 0.000 1.016 21 E CA -0.202 56.218 56.400 0.034 0.000 0.817 21 E CB 1.531 31.259 29.700 0.048 0.000 1.080 21 E HN 0.741 nan 8.360 nan 0.000 0.397 22 S N 3.559 119.250 115.700 -0.014 0.000 2.653 22 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 22 S C 0.687 175.277 174.600 -0.018 0.000 0.970 22 S CA 0.340 58.522 58.200 -0.031 0.000 0.947 22 S CB -0.111 63.063 63.200 -0.042 0.000 0.771 22 S HN 0.507 nan 8.310 nan 0.000 0.538 23 K N -0.296 120.104 120.400 -0.000 0.000 4.601 23 K HA -0.141 4.179 4.320 -0.000 0.000 0.451 23 K C 0.131 176.735 176.600 0.006 0.000 0.357 23 K CA 1.511 57.803 56.287 0.009 0.000 1.955 23 K CB -1.140 31.363 32.500 0.004 0.000 0.600 23 K HN 0.419 nan 8.250 nan 0.000 0.544 24 N N -0.630 118.068 118.700 -0.003 0.000 3.425 24 N HA -0.055 4.685 4.740 -0.000 0.000 0.149 24 N C -0.512 174.992 175.510 -0.010 0.000 1.069 24 N CA 0.432 53.479 53.050 -0.004 0.000 2.838 24 N CB 0.154 38.642 38.487 0.001 0.000 1.157 24 N HN 0.183 nan 8.380 nan 0.000 0.791 25 E N 0.151 120.341 120.200 -0.016 0.000 2.624 25 E HA 0.354 4.704 4.350 -0.000 0.000 0.210 25 E C 1.322 177.902 176.600 -0.033 0.000 0.997 25 E CA 0.073 56.461 56.400 -0.021 0.000 0.999 25 E CB -0.041 29.647 29.700 -0.020 0.000 1.040 25 E HN 0.305 nan 8.360 nan 0.000 0.469 26 G N 1.165 109.943 108.800 -0.036 0.000 3.028 26 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.205 26 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.205 26 G C 1.167 176.032 174.900 -0.057 0.000 1.182 26 G CA 0.626 45.694 45.100 -0.053 0.000 0.860 26 G HN 0.238 nan 8.290 nan 0.000 0.507 27 K N -0.787 119.587 120.400 -0.044 0.000 2.382 27 K HA -0.321 3.999 4.320 -0.000 0.000 0.225 27 K C 0.957 177.534 176.600 -0.039 0.000 0.701 27 K CA 2.359 58.623 56.287 -0.039 0.000 1.137 27 K CB -0.256 32.220 32.500 -0.040 0.000 0.818 27 K HN 0.354 nan 8.250 nan 0.000 0.706 28 K N -1.833 118.536 120.400 -0.051 0.000 2.711 28 K HA 0.092 4.412 4.320 -0.000 0.000 0.294 28 K C -1.400 175.163 176.600 -0.063 0.000 1.037 28 K CA -0.029 56.229 56.287 -0.048 0.000 0.858 28 K CB 1.368 33.851 32.500 -0.028 0.000 1.521 28 K HN 0.491 nan 8.250 nan 0.000 0.386 29 N N 2.179 120.850 118.700 -0.049 0.000 2.708 29 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 29 N C -0.524 174.922 175.510 -0.107 0.000 1.017 29 N CA 1.357 54.379 53.050 -0.047 0.000 0.742 29 N CB -0.824 37.646 38.487 -0.028 0.000 0.943 29 N HN 0.598 nan 8.380 nan 0.000 0.539 30 E N -0.261 119.833 120.200 -0.176 0.000 2.653 30 E HA -0.020 4.330 4.350 -0.000 0.000 0.264 30 E C -0.241 176.023 176.600 -0.559 0.000 0.949 30 E CA 0.202 56.380 56.400 -0.370 0.000 0.953 30 E CB 0.590 29.998 29.700 -0.488 0.000 0.925 30 E HN 0.080 nan 8.360 nan 0.000 0.475 31 V N 4.969 124.578 119.914 -0.507 0.000 2.617 31 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 31 V C -0.319 175.413 176.094 -0.603 0.000 1.048 31 V CA -0.273 61.791 62.300 -0.395 0.000 0.964 31 V CB 0.817 32.537 31.823 -0.172 0.000 1.004 31 V HN 0.502 nan 8.190 nan 0.000 0.466 32 F N 2.435 122.380 119.950 -0.009 0.000 2.593 32 F HA 0.709 5.234 4.527 -0.003 0.000 0.320 32 F C 0.136 175.947 175.800 0.019 0.000 1.060 32 F CA -0.692 57.301 58.000 -0.012 0.000 0.940 32 F CB 2.115 41.104 39.000 -0.018 0.000 1.268 32 F HN 0.727 nan 8.300 nan 0.000 0.475 33 N N -1.433 117.416 118.700 0.248 0.000 3.116 33 N HA 0.249 4.989 4.740 -0.000 0.000 0.244 33 N C -0.464 175.174 175.510 0.213 0.000 1.485 33 N CA -0.843 52.320 53.050 0.188 0.000 0.884 33 N CB 0.416 38.992 38.487 0.150 0.000 1.415 33 N HN 0.246 nan 8.380 nan 0.000 0.524 34 N N -0.919 117.899 118.700 0.196 0.000 2.205 34 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 34 N C 0.634 176.306 175.510 0.270 0.000 1.015 34 N CA 1.170 54.344 53.050 0.206 0.000 0.862 34 N CB -0.423 38.158 38.487 0.156 0.000 0.986 34 N HN 0.514 nan 8.380 nan 0.000 0.429 35 Y N 2.304 122.673 120.300 0.114 0.000 2.574 35 Y HA -0.084 4.465 4.550 -0.002 0.000 0.294 35 Y C 2.083 178.043 175.900 0.100 0.000 1.142 35 Y CA 0.745 58.918 58.100 0.123 0.000 1.314 35 Y CB -0.504 38.011 38.460 0.092 0.000 0.991 35 Y HN 0.003 nan 8.280 nan 0.000 0.555 36 T N 0.036 114.623 114.554 0.054 0.000 2.759 36 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 36 T C 0.154 174.645 174.700 -0.348 0.000 1.042 36 T CA 1.107 63.099 62.100 -0.180 0.000 1.140 36 T CB -0.503 68.216 68.868 -0.249 0.000 0.864 36 T HN 0.056 nan 8.240 nan 0.000 0.455 37 F N 2.182 122.174 119.950 0.070 0.000 2.335 37 F HA 0.396 4.923 4.527 -0.001 0.000 0.365 37 F C 1.354 177.295 175.800 0.236 0.000 1.122 37 F CA -0.900 57.192 58.000 0.152 0.000 1.151 37 F CB 0.516 39.611 39.000 0.158 0.000 1.282 37 F HN 0.046 nan 8.300 nan 0.000 0.513 38 R N 0.565 121.233 120.500 0.280 0.000 2.702 38 R HA 0.263 4.603 4.340 -0.000 0.000 0.223 38 R C 0.895 177.422 176.300 0.378 0.000 0.953 38 R CA -0.115 56.154 56.100 0.281 0.000 1.068 38 R CB -0.148 30.113 30.300 -0.064 0.000 1.600 38 R HN 0.568 nan 8.270 nan 0.000 0.602 39 G N 2.012 111.044 108.800 0.387 0.000 2.150 39 G HA2 0.133 4.093 3.960 -0.000 0.000 0.250 39 G HA3 0.133 4.093 3.960 -0.000 0.000 0.250 39 G C 0.313 175.362 174.900 0.249 0.000 1.179 39 G CA -0.071 45.240 45.100 0.352 0.000 0.934 39 G HN 0.162 nan 8.290 nan 0.000 0.453 40 L N 2.267 123.529 121.223 0.066 0.000 2.526 40 L HA 0.414 4.754 4.340 -0.000 0.000 0.210 40 L C 1.417 178.196 176.870 -0.152 0.000 1.048 40 L CA 0.754 55.618 54.840 0.040 0.000 0.852 40 L CB 0.286 42.409 42.059 0.107 0.000 1.128 40 L HN 0.707 nan 8.230 nan 0.000 0.482 41 G N -0.739 107.920 108.800 -0.235 0.000 2.677 41 G HA2 0.392 4.352 3.960 -0.000 0.000 0.291 41 G HA3 0.392 4.352 3.960 -0.000 0.000 0.291 41 G C -2.058 172.682 174.900 -0.266 0.000 1.435 41 G CA -0.357 44.571 45.100 -0.287 0.000 0.826 41 G HN -0.053 nan 8.290 nan 0.000 0.491 42 N N -0.227 118.333 118.700 -0.234 0.000 2.533 42 N HA 0.365 5.105 4.740 -0.000 0.000 0.289 42 N C -0.429 175.002 175.510 -0.131 0.000 1.103 42 N CA -0.634 52.319 53.050 -0.162 0.000 0.877 42 N CB 0.889 39.306 38.487 -0.117 0.000 1.419 42 N HN 0.644 nan 8.380 nan 0.000 0.517 43 K N 2.899 123.238 120.400 -0.101 0.000 3.619 43 K HA -0.199 4.120 4.320 -0.000 0.000 0.275 43 K C 0.821 177.369 176.600 -0.086 0.000 0.993 43 K CA 0.732 56.973 56.287 -0.075 0.000 0.787 43 K CB -1.662 30.805 32.500 -0.056 0.000 1.431 43 K HN 1.042 nan 8.250 nan 0.000 0.451 44 G N -1.604 107.139 108.800 -0.094 0.000 2.353 44 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.258 44 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.258 44 G C 0.381 175.206 174.900 -0.126 0.000 1.013 44 G CA 0.696 45.741 45.100 -0.092 0.000 0.622 44 G HN 0.967 nan 8.290 nan 0.000 0.535 45 V N -1.841 117.979 119.914 -0.157 0.000 3.284 45 V HA 0.851 4.971 4.120 -0.000 0.000 0.309 45 V C 1.157 177.060 176.094 -0.318 0.000 1.190 45 V CA -1.464 60.709 62.300 -0.211 0.000 1.038 45 V CB 1.301 33.013 31.823 -0.186 0.000 1.198 45 V HN 0.345 nan 8.190 nan 0.000 0.465 46 L N 0.757 121.708 121.223 -0.452 0.000 2.452 46 L HA 0.284 4.624 4.340 -0.000 0.000 0.267 46 L C -1.520 174.901 176.870 -0.747 0.000 1.188 46 L CA -1.099 53.264 54.840 -0.796 0.000 0.821 46 L CB 0.897 42.262 42.059 -1.156 0.000 1.102 46 L HN 0.515 nan 8.230 nan 0.000 0.470 47 P HA -0.090 nan 4.420 nan 0.000 0.221 47 P C -0.971 176.069 177.300 -0.433 0.000 1.150 47 P CA 0.776 63.619 63.100 -0.429 0.000 0.800 47 P CB 0.122 31.715 31.700 -0.180 0.000 0.787 48 W N -1.918 119.060 121.300 -0.536 0.000 2.578 48 W HA 0.535 5.195 4.660 -0.000 0.000 0.346 48 W C 1.018 177.383 176.519 -0.257 0.000 1.075 48 W CA -0.938 56.037 57.345 -0.617 0.000 1.233 48 W CB 0.286 29.242 29.460 -0.840 0.000 1.358 48 W HN -0.468 nan 8.180 nan 0.000 0.574 49 K N 1.302 121.745 120.400 0.071 0.000 1.985 49 K HA -0.090 4.230 4.320 -0.000 0.000 0.210 49 K C 0.046 176.702 176.600 0.094 0.000 1.047 49 K CA 1.194 57.509 56.287 0.048 0.000 0.932 49 K CB -0.461 32.086 32.500 0.079 0.000 0.716 49 K HN 0.589 nan 8.250 nan 0.000 0.439 50 C N 0.122 119.542 119.300 0.199 0.000 3.046 50 C HA 0.492 4.952 4.460 -0.000 0.000 0.388 50 C C -1.511 173.565 174.990 0.144 0.000 1.041 50 C CA -0.898 58.229 59.018 0.183 0.000 1.241 50 C CB 0.171 27.959 27.740 0.080 0.000 1.638 50 C HN 0.338 nan 8.230 nan 0.000 0.539 51 I N 6.598 127.236 120.570 0.114 0.000 2.595 51 I HA 0.193 4.363 4.170 -0.000 0.000 0.275 51 I C 1.447 177.565 176.117 0.001 0.000 1.092 51 I CA -0.045 61.234 61.300 -0.035 0.000 1.145 51 I CB 1.471 39.300 38.000 -0.285 0.000 1.276 51 I HN 0.863 nan 8.210 nan 0.000 0.497 52 S N 4.358 120.063 115.700 0.008 0.000 2.374 52 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 52 S C 1.793 176.399 174.600 0.011 0.000 1.037 52 S CA 1.089 59.294 58.200 0.008 0.000 1.024 52 S CB -0.217 62.986 63.200 0.004 0.000 0.861 52 S HN 0.606 nan 8.310 nan 0.000 0.456 53 L N 2.439 123.662 121.223 -0.000 0.000 2.083 53 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 53 L C 2.110 179.042 176.870 0.104 0.000 1.083 53 L CA 2.332 57.175 54.840 0.004 0.000 0.752 53 L CB -0.982 41.054 42.059 -0.039 0.000 0.899 53 L HN 0.368 nan 8.230 nan 0.000 0.433 54 D N -1.132 119.343 120.400 0.125 0.000 2.097 54 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 54 D C 2.177 178.613 176.300 0.228 0.000 0.984 54 D CA 1.662 55.808 54.000 0.243 0.000 0.826 54 D CB -0.036 40.824 40.800 0.100 0.000 0.973 54 D HN 0.345 nan 8.370 nan 0.000 0.460 55 M N -0.003 119.671 119.600 0.124 0.000 2.073 55 M HA -0.196 4.283 4.480 -0.000 0.000 0.258 55 M C 2.331 178.701 176.300 0.116 0.000 1.070 55 M CA 1.617 56.978 55.300 0.101 0.000 1.103 55 M CB -0.281 32.330 32.600 0.018 0.000 1.321 55 M HN -0.016 nan 8.290 nan 0.000 0.405 56 K N -0.542 119.896 120.400 0.063 0.000 2.063 56 K HA -0.251 4.068 4.320 -0.000 0.000 0.208 56 K C 1.994 178.596 176.600 0.003 0.000 1.048 56 K CA 1.719 58.016 56.287 0.016 0.000 0.928 56 K CB -0.280 32.211 32.500 -0.015 0.000 0.713 56 K HN 0.279 nan 8.250 nan 0.000 0.442 57 Y N 0.392 120.621 120.300 -0.119 0.000 2.133 57 Y HA -0.240 4.310 4.550 0.001 0.000 0.287 57 Y C 1.958 177.772 175.900 -0.142 0.000 1.134 57 Y CA 1.829 59.780 58.100 -0.247 0.000 1.133 57 Y CB -0.709 37.476 38.460 -0.458 0.000 0.987 57 Y HN 0.138 nan 8.280 nan 0.000 0.502 58 F N 1.117 120.994 119.950 -0.122 0.000 2.120 58 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 58 F C 2.693 178.329 175.800 -0.273 0.000 1.095 58 F CA 2.355 60.233 58.000 -0.205 0.000 1.249 58 F CB -0.539 38.432 39.000 -0.048 0.000 0.995 58 F HN 0.015 nan 8.300 nan 0.000 0.480 59 R N 0.209 120.622 120.500 -0.144 0.000 2.066 59 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 59 R C 2.343 178.474 176.300 -0.281 0.000 1.131 59 R CA 1.322 57.300 56.100 -0.205 0.000 0.955 59 R CB -0.679 29.590 30.300 -0.052 0.000 0.851 59 R HN 0.361 nan 8.270 nan 0.000 0.432 60 A N 0.132 122.787 122.820 -0.275 0.000 2.015 60 A HA -0.052 4.267 4.320 -0.000 0.000 0.219 60 A C 2.162 179.542 177.584 -0.340 0.000 1.163 60 A CA 1.256 53.139 52.037 -0.256 0.000 0.646 60 A CB -0.204 18.652 19.000 -0.241 0.000 0.806 60 A HN 0.234 nan 8.150 nan 0.000 0.448 61 V N 0.228 119.784 119.914 -0.595 0.000 2.302 61 V HA -0.176 3.944 4.120 -0.000 0.000 0.243 61 V C 2.943 178.605 176.094 -0.719 0.000 1.036 61 V CA 2.285 64.151 62.300 -0.722 0.000 1.020 61 V CB -1.275 29.890 31.823 -1.096 0.000 0.657 61 V HN 0.787 nan 8.190 nan 0.000 0.453 62 T N -1.447 112.561 114.554 -0.910 0.000 3.007 62 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 62 T C 1.560 176.171 174.700 -0.147 0.000 1.107 62 T CA 1.794 63.470 62.100 -0.707 0.000 1.118 62 T CB -0.472 67.892 68.868 -0.840 0.000 0.889 62 T HN 0.629 nan 8.240 nan 0.000 0.506 63 T N -2.762 111.707 114.554 -0.141 0.000 2.990 63 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 63 T C 0.389 175.107 174.700 0.030 0.000 1.041 63 T CA -0.723 61.361 62.100 -0.028 0.000 1.010 63 T CB -0.621 68.212 68.868 -0.058 0.000 1.003 63 T HN 0.395 nan 8.240 nan 0.000 0.499 64 Y N 2.497 122.761 120.300 -0.061 0.000 2.610 64 Y HA 0.457 5.007 4.550 0.000 0.000 0.332 64 Y C -0.718 175.175 175.900 -0.012 0.000 1.201 64 Y CA -0.493 57.578 58.100 -0.048 0.000 1.465 64 Y CB 0.468 38.894 38.460 -0.056 0.000 1.283 64 Y HN 0.054 nan 8.280 nan 0.000 0.563 65 V N 6.402 125.738 119.914 -0.965 0.000 2.808 65 V HA 0.224 4.344 4.120 -0.000 0.000 0.308 65 V C -0.916 174.383 176.094 -1.325 0.000 1.099 65 V CA -1.374 60.285 62.300 -1.068 0.000 0.920 65 V CB 2.046 33.519 31.823 -0.582 0.000 1.014 65 V HN 0.801 nan 8.190 nan 0.000 0.425 66 N N 2.520 120.296 118.700 -1.539 0.000 2.816 66 N HA 0.237 4.977 4.740 -0.000 0.000 0.236 66 N C 0.591 175.792 175.510 -0.515 0.000 1.076 66 N CA -0.273 52.306 53.050 -0.784 0.000 0.902 66 N CB 1.295 39.565 38.487 -0.363 0.000 1.149 66 N HN 0.768 nan 8.380 nan 0.000 0.506 67 E N 0.254 120.242 120.200 -0.353 0.000 2.533 67 E HA -0.080 4.270 4.350 -0.000 0.000 0.203 67 E C 0.707 177.293 176.600 -0.023 0.000 1.101 67 E CA 0.474 56.780 56.400 -0.156 0.000 0.894 67 E CB 0.176 29.790 29.700 -0.143 0.000 0.843 67 E HN 0.576 nan 8.360 nan 0.000 0.552 68 S N -0.841 114.844 115.700 -0.025 0.000 2.578 68 S HA 0.206 4.676 4.470 -0.000 0.000 0.231 68 S C 1.101 175.743 174.600 0.070 0.000 0.994 68 S CA -0.515 57.700 58.200 0.026 0.000 0.956 68 S CB 0.465 63.669 63.200 0.008 0.000 0.870 68 S HN 0.031 nan 8.310 nan 0.000 0.494 69 K N -0.452 120.024 120.400 0.128 0.000 2.438 69 K HA 0.262 4.582 4.320 -0.000 0.000 0.206 69 K C 0.770 177.519 176.600 0.249 0.000 1.081 69 K CA -0.112 56.289 56.287 0.191 0.000 1.053 69 K CB 0.139 32.804 32.500 0.274 0.000 0.908 69 K HN 0.310 nan 8.250 nan 0.000 0.556 70 Y N 2.292 122.677 120.300 0.141 0.000 2.184 70 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 70 Y C 2.080 178.007 175.900 0.046 0.000 1.129 70 Y CA 1.580 59.750 58.100 0.117 0.000 1.144 70 Y CB 0.111 38.625 38.460 0.090 0.000 0.995 70 Y HN -0.045 nan 8.280 nan 0.000 0.513 71 E N 0.889 120.983 120.200 -0.178 0.000 2.209 71 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 71 E C 2.068 178.562 176.600 -0.177 0.000 0.993 71 E CA 1.385 57.631 56.400 -0.257 0.000 0.819 71 E CB -0.265 29.391 29.700 -0.073 0.000 0.745 71 E HN 0.499 nan 8.360 nan 0.000 0.477 72 K N -0.602 119.744 120.400 -0.091 0.000 2.217 72 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 72 K C 1.681 178.242 176.600 -0.065 0.000 1.051 72 K CA 0.758 57.036 56.287 -0.015 0.000 0.952 72 K CB 0.084 32.595 32.500 0.019 0.000 0.736 72 K HN 0.198 nan 8.250 nan 0.000 0.453 73 L N 0.072 121.185 121.223 -0.182 0.000 2.307 73 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 73 L C 2.399 179.077 176.870 -0.320 0.000 1.099 73 L CA 0.490 55.185 54.840 -0.241 0.000 0.816 73 L CB -0.198 41.721 42.059 -0.233 0.000 0.952 73 L HN 0.107 nan 8.230 nan 0.000 0.455 74 K N 0.251 120.364 120.400 -0.478 0.000 2.057 74 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 74 K C 2.194 178.708 176.600 -0.142 0.000 1.050 74 K CA 1.427 57.477 56.287 -0.397 0.000 0.935 74 K CB -0.150 32.012 32.500 -0.563 0.000 0.715 74 K HN 0.142 nan 8.250 nan 0.000 0.439 75 Y N 1.730 121.900 120.300 -0.217 0.000 2.571 75 Y HA -0.078 4.471 4.550 -0.000 0.000 0.294 75 Y C 1.862 177.691 175.900 -0.117 0.000 1.141 75 Y CA 1.103 59.124 58.100 -0.132 0.000 1.308 75 Y CB 0.056 38.451 38.460 -0.109 0.000 1.002 75 Y HN 0.026 nan 8.280 nan 0.000 0.551 76 K N -0.042 120.207 120.400 -0.252 0.000 2.121 76 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 76 K C 2.098 178.514 176.600 -0.307 0.000 1.041 76 K CA 0.474 56.566 56.287 -0.324 0.000 0.969 76 K CB 0.035 32.373 32.500 -0.271 0.000 0.799 76 K HN 0.185 nan 8.250 nan 0.000 0.456 77 R N 0.195 120.506 120.500 -0.314 0.000 2.066 77 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 77 R C 2.547 178.781 176.300 -0.111 0.000 1.131 77 R CA 1.664 57.546 56.100 -0.363 0.000 0.955 77 R CB -0.494 29.605 30.300 -0.335 0.000 0.851 77 R HN 0.265 nan 8.270 nan 0.000 0.432 78 C N 0.752 120.016 119.300 -0.060 0.000 2.466 78 C HA -0.025 4.435 4.460 -0.000 0.000 0.278 78 C C 2.278 177.260 174.990 -0.013 0.000 1.288 78 C CA 0.292 59.314 59.018 0.006 0.000 1.722 78 C CB -0.510 27.242 27.740 0.021 0.000 2.017 78 C HN 0.447 nan 8.230 nan 0.000 0.488 79 K N -0.837 119.514 120.400 -0.081 0.000 2.616 79 K HA -0.145 4.175 4.320 -0.000 0.000 0.192 79 K C 1.303 177.872 176.600 -0.052 0.000 1.031 79 K CA 0.873 57.089 56.287 -0.118 0.000 1.004 79 K CB -0.121 32.170 32.500 -0.347 0.000 0.810 79 K HN 0.723 nan 8.250 nan 0.000 0.497 80 Y N -0.407 119.799 120.300 -0.156 0.000 2.526 80 Y HA 0.173 4.723 4.550 0.000 0.000 0.265 80 Y C 0.373 176.246 175.900 -0.044 0.000 1.092 80 Y CA -0.666 57.360 58.100 -0.125 0.000 1.277 80 Y CB 0.367 38.703 38.460 -0.206 0.000 1.228 80 Y HN -0.012 nan 8.280 nan 0.000 0.507 94 N N 0.951 119.668 118.700 0.027 0.000 2.362 94 N HA 0.402 5.141 4.740 -0.000 0.000 0.299 94 N C 0.217 175.737 175.510 0.018 0.000 1.170 94 N CA 0.715 53.778 53.050 0.021 0.000 0.825 94 N CB 2.113 40.615 38.487 0.025 0.000 1.299 94 N HN 0.382 nan 8.380 nan 0.000 0.502 95 S N 0.471 116.176 115.700 0.008 0.000 3.787 95 S HA -0.181 4.289 4.470 -0.000 0.000 0.321 95 S C 0.727 175.316 174.600 -0.019 0.000 1.119 95 S CA 1.304 59.503 58.200 -0.001 0.000 0.918 95 S CB -1.897 61.310 63.200 0.012 0.000 0.913 95 S HN 0.847 nan 8.310 nan 0.000 0.506 96 K N 1.337 121.727 120.400 -0.016 0.000 2.442 96 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 96 K C 0.792 177.361 176.600 -0.051 0.000 1.045 96 K CA 1.285 57.557 56.287 -0.026 0.000 0.937 96 K CB -0.083 32.410 32.500 -0.013 0.000 0.757 96 K HN 0.663 nan 8.250 nan 0.000 0.474 97 K N 1.670 122.040 120.400 -0.051 0.000 2.180 97 K HA 0.043 4.363 4.320 -0.000 0.000 0.250 97 K C -0.878 175.668 176.600 -0.090 0.000 1.135 97 K CA -0.552 55.693 56.287 -0.069 0.000 1.037 97 K CB 0.182 32.652 32.500 -0.050 0.000 1.624 97 K HN 0.036 nan 8.250 nan 0.000 0.382 98 L N 3.051 124.190 121.223 -0.139 0.000 2.706 98 L HA -0.155 4.185 4.340 -0.000 0.000 0.282 98 L C 0.002 176.798 176.870 -0.124 0.000 1.219 98 L CA 1.382 56.110 54.840 -0.187 0.000 0.935 98 L CB 0.092 41.964 42.059 -0.311 0.000 1.204 98 L HN 0.535 nan 8.230 nan 0.000 0.491 99 Q N 3.442 123.211 119.800 -0.051 0.000 2.699 99 Q HA 0.530 4.870 4.340 -0.000 0.000 0.240 99 Q C -0.759 175.301 176.000 0.101 0.000 1.033 99 Q CA -1.124 54.686 55.803 0.011 0.000 0.938 99 Q CB 1.326 30.078 28.738 0.024 0.000 1.312 99 Q HN 0.667 nan 8.270 nan 0.000 0.507 100 N N -0.603 118.181 118.700 0.139 0.000 2.402 100 N HA 0.451 5.191 4.740 -0.000 0.000 0.294 100 N C -1.312 174.303 175.510 0.176 0.000 1.203 100 N CA -0.358 52.820 53.050 0.213 0.000 0.838 100 N CB 1.935 40.587 38.487 0.274 0.000 1.306 100 N HN 0.159 nan 8.380 nan 0.000 0.510 101 V N 1.070 121.082 119.914 0.162 0.000 2.539 101 V HA 0.358 4.478 4.120 -0.000 0.000 0.292 101 V C 0.177 176.329 176.094 0.097 0.000 1.045 101 V CA -0.686 61.650 62.300 0.061 0.000 0.945 101 V CB 1.507 33.269 31.823 -0.102 0.000 0.993 101 V HN 0.502 nan 8.190 nan 0.000 0.464 102 V N 3.153 123.120 119.914 0.088 0.000 2.320 102 V HA 0.524 4.644 4.120 -0.000 0.000 0.268 102 V C -0.300 175.851 176.094 0.096 0.000 1.021 102 V CA -0.616 61.762 62.300 0.131 0.000 0.813 102 V CB 0.757 32.670 31.823 0.149 0.000 1.054 102 V HN 0.444 nan 8.190 nan 0.000 0.444 103 V N 6.045 125.992 119.914 0.056 0.000 2.924 103 V HA 0.616 4.736 4.120 -0.000 0.000 0.305 103 V C 0.361 176.490 176.094 0.058 0.000 1.073 103 V CA 0.116 62.436 62.300 0.033 0.000 1.098 103 V CB 1.269 33.088 31.823 -0.006 0.000 1.000 103 V HN 1.088 nan 8.190 nan 0.000 0.484 104 M N 1.889 121.523 119.600 0.057 0.000 2.415 104 M HA 0.582 5.062 4.480 -0.000 0.000 0.292 104 M C -0.300 176.030 176.300 0.051 0.000 1.107 104 M CA -0.548 54.788 55.300 0.060 0.000 0.927 104 M CB 1.218 33.900 32.600 0.136 0.000 1.808 104 M HN 0.682 nan 8.290 nan 0.000 0.509 105 G N 1.620 110.430 108.800 0.017 0.000 2.664 105 G HA2 0.223 4.182 3.960 -0.000 0.000 0.242 105 G HA3 0.223 4.182 3.960 -0.000 0.000 0.242 105 G C 0.325 175.267 174.900 0.069 0.000 1.225 105 G CA -0.167 44.945 45.100 0.020 0.000 0.849 105 G HN 1.025 nan 8.290 nan 0.000 0.581 106 R N -0.534 120.002 120.500 0.060 0.000 2.070 106 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 106 R C 2.757 179.148 176.300 0.151 0.000 1.138 106 R CA 2.115 58.283 56.100 0.113 0.000 0.936 106 R CB -0.761 29.588 30.300 0.080 0.000 0.839 106 R HN 0.582 nan 8.270 nan 0.000 0.429 107 T N 1.131 115.733 114.554 0.080 0.000 2.685 107 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 107 T C 1.572 176.298 174.700 0.043 0.000 1.034 107 T CA 1.684 63.815 62.100 0.052 0.000 1.149 107 T CB -0.521 68.354 68.868 0.012 0.000 0.860 107 T HN 0.440 nan 8.240 nan 0.000 0.449 108 N N -0.149 118.576 118.700 0.043 0.000 2.058 108 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 108 N C 1.973 177.517 175.510 0.056 0.000 1.037 108 N CA 1.350 54.411 53.050 0.019 0.000 0.848 108 N CB -0.269 38.223 38.487 0.009 0.000 1.021 108 N HN 0.575 nan 8.380 nan 0.000 0.422 109 W N 2.268 123.546 121.300 -0.035 0.000 2.321 109 W HA -0.185 4.474 4.660 -0.000 0.000 0.306 109 W C 1.475 177.997 176.519 0.005 0.000 1.217 109 W CA 1.359 58.690 57.345 -0.024 0.000 1.257 109 W CB -0.145 29.285 29.460 -0.051 0.000 1.145 109 W HN 0.254 nan 8.180 nan 0.000 0.509 110 E N 0.220 120.483 120.200 0.106 0.000 2.072 110 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 110 E C 2.372 178.922 176.600 -0.083 0.000 0.985 110 E CA 2.010 58.427 56.400 0.030 0.000 0.801 110 E CB -0.520 29.246 29.700 0.111 0.000 0.750 110 E HN 0.240 nan 8.360 nan 0.000 0.452 111 S N 1.319 116.972 115.700 -0.078 0.000 2.400 111 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 111 S C 1.178 175.696 174.600 -0.136 0.000 1.025 111 S CA 0.450 58.590 58.200 -0.100 0.000 0.993 111 S CB -0.726 62.411 63.200 -0.105 0.000 0.808 111 S HN 0.111 nan 8.310 nan 0.000 0.478 112 I N 3.514 123.962 120.570 -0.205 0.000 2.668 112 I HA 0.173 4.343 4.170 -0.000 0.000 0.285 112 I C -2.177 173.830 176.117 -0.183 0.000 1.168 112 I CA -1.949 59.217 61.300 -0.225 0.000 1.424 112 I CB 0.018 37.790 38.000 -0.380 0.000 1.377 112 I HN 0.077 nan 8.210 nan 0.000 0.560 113 P HA 0.027 nan 4.420 nan 0.000 0.271 113 P C 0.045 177.294 177.300 -0.085 0.000 1.238 113 P CA -0.166 62.926 63.100 -0.013 0.000 0.794 113 P CB 0.631 32.415 31.700 0.139 0.000 0.959 114 K N 1.533 121.862 120.400 -0.120 0.000 1.965 114 K HA -0.159 4.161 4.320 -0.000 0.000 0.218 114 K C 1.660 178.139 176.600 -0.202 0.000 1.048 114 K CA 1.778 57.984 56.287 -0.135 0.000 0.960 114 K CB -0.980 31.453 32.500 -0.112 0.000 0.732 114 K HN 0.311 nan 8.250 nan 0.000 0.444 115 K N 0.409 120.599 120.400 -0.350 0.000 2.304 115 K HA -0.174 4.145 4.320 -0.000 0.000 0.204 115 K C 1.212 177.498 176.600 -0.523 0.000 1.044 115 K CA 1.304 57.285 56.287 -0.510 0.000 0.932 115 K CB -0.444 31.581 32.500 -0.791 0.000 0.735 115 K HN 0.210 nan 8.250 nan 0.000 0.468 116 F N 1.056 120.960 119.950 -0.077 0.000 2.684 116 F HA 0.289 4.816 4.527 0.000 0.000 0.298 116 F C 0.190 175.912 175.800 -0.130 0.000 1.120 116 F CA -0.389 57.561 58.000 -0.084 0.000 1.332 116 F CB 0.294 39.241 39.000 -0.089 0.000 0.986 116 F HN -0.253 nan 8.300 nan 0.000 0.524 117 K N 1.646 122.033 120.400 -0.023 0.000 2.482 117 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 117 K C -2.445 174.201 176.600 0.078 0.000 0.936 117 K CA -1.680 54.556 56.287 -0.086 0.000 0.791 117 K CB 2.564 34.832 32.500 -0.387 0.000 1.213 117 K HN -0.132 nan 8.250 nan 0.000 0.428 118 P HA 0.187 nan 4.420 nan 0.000 0.286 118 P C -0.489 176.896 177.300 0.141 0.000 1.293 118 P CA -0.576 62.682 63.100 0.262 0.000 0.770 118 P CB 0.673 32.543 31.700 0.284 0.000 1.206 119 L N 0.842 122.160 121.223 0.158 0.000 2.385 119 L HA 0.089 4.429 4.340 -0.000 0.000 0.281 119 L C 1.079 178.002 176.870 0.088 0.000 1.106 119 L CA -0.402 54.509 54.840 0.119 0.000 0.856 119 L CB -0.053 42.086 42.059 0.133 0.000 1.186 119 L HN 0.435 nan 8.230 nan 0.000 0.453 120 S N 2.554 118.302 115.700 0.080 0.000 2.563 120 S HA -0.027 4.443 4.470 -0.000 0.000 0.294 120 S C 0.690 175.310 174.600 0.033 0.000 1.279 120 S CA -0.068 58.164 58.200 0.055 0.000 1.069 120 S CB 0.003 63.238 63.200 0.058 0.000 0.828 120 S HN 0.913 nan 8.310 nan 0.000 0.497 121 N N 0.486 119.198 118.700 0.021 0.000 2.782 121 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 121 N C -0.603 174.915 175.510 0.013 0.000 1.101 121 N CA 0.703 53.758 53.050 0.008 0.000 0.764 121 N CB -0.867 37.619 38.487 -0.001 0.000 1.122 121 N HN 0.717 nan 8.380 nan 0.000 0.561 122 R N 0.214 120.728 120.500 0.023 0.000 2.651 122 R HA 0.484 4.824 4.340 -0.000 0.000 0.278 122 R C -0.626 175.684 176.300 0.017 0.000 1.010 122 R CA -0.741 55.380 56.100 0.035 0.000 0.896 122 R CB 1.643 31.973 30.300 0.050 0.000 1.211 122 R HN 0.051 nan 8.270 nan 0.000 0.456 123 I N 2.966 123.544 120.570 0.014 0.000 2.372 123 I HA 0.041 4.211 4.170 -0.000 0.000 0.298 123 I C -0.066 176.021 176.117 -0.051 0.000 1.137 123 I CA 0.156 61.427 61.300 -0.048 0.000 1.314 123 I CB -0.184 37.819 38.000 0.006 0.000 1.444 123 I HN 0.354 nan 8.210 nan 0.000 0.541 124 N N 5.786 124.437 118.700 -0.081 0.000 2.470 124 N HA 0.302 5.042 4.740 -0.000 0.000 0.268 124 N C -0.749 174.663 175.510 -0.163 0.000 1.136 124 N CA -0.265 52.757 53.050 -0.047 0.000 0.961 124 N CB 1.852 40.365 38.487 0.045 0.000 1.067 124 N HN 0.226 nan 8.380 nan 0.000 0.468 125 V N 3.600 123.454 119.914 -0.100 0.000 2.735 125 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 125 V C -0.078 175.922 176.094 -0.156 0.000 1.061 125 V CA -0.723 61.510 62.300 -0.110 0.000 0.913 125 V CB 2.120 33.937 31.823 -0.010 0.000 1.005 125 V HN 0.515 nan 8.190 nan 0.000 0.428 126 I N 4.011 124.441 120.570 -0.232 0.000 2.545 126 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 126 I C -0.760 175.282 176.117 -0.124 0.000 1.040 126 I CA -0.589 60.570 61.300 -0.236 0.000 1.068 126 I CB 2.194 39.885 38.000 -0.516 0.000 1.251 126 I HN 0.336 nan 8.210 nan 0.000 0.424 127 L N 5.207 126.398 121.223 -0.054 0.000 2.255 127 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 127 L C -0.198 176.655 176.870 -0.028 0.000 1.046 127 L CA 0.271 55.097 54.840 -0.024 0.000 0.816 127 L CB 1.102 43.172 42.059 0.020 0.000 1.197 127 L HN 0.692 nan 8.230 nan 0.000 0.427 128 S N 3.400 119.081 115.700 -0.031 0.000 2.570 128 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 128 S C 0.079 174.675 174.600 -0.007 0.000 1.149 128 S CA -0.688 57.505 58.200 -0.011 0.000 0.837 128 S CB 1.785 64.985 63.200 -0.001 0.000 1.124 128 S HN 0.720 nan 8.310 nan 0.000 0.465 129 R N 0.448 120.948 120.500 0.001 0.000 2.437 129 R HA 0.162 4.502 4.340 -0.000 0.000 0.257 129 R C 1.236 177.540 176.300 0.008 0.000 0.927 129 R CA 0.863 56.962 56.100 -0.001 0.000 1.078 129 R CB 0.457 30.754 30.300 -0.005 0.000 1.161 129 R HN 0.811 nan 8.270 nan 0.000 0.529 130 T N -2.179 112.387 114.554 0.020 0.000 3.138 130 T HA 0.240 4.590 4.350 -0.000 0.000 0.245 130 T C 0.925 175.648 174.700 0.039 0.000 0.982 130 T CA -0.309 61.806 62.100 0.025 0.000 1.134 130 T CB -0.105 68.780 68.868 0.028 0.000 1.032 130 T HN -0.102 nan 8.240 nan 0.000 0.442 131 L N 3.009 124.277 121.223 0.075 0.000 2.529 131 L HA 0.217 4.557 4.340 -0.000 0.000 0.287 131 L C 0.269 177.205 176.870 0.109 0.000 1.241 131 L CA 0.167 55.091 54.840 0.141 0.000 0.857 131 L CB 0.145 42.394 42.059 0.317 0.000 1.113 131 L HN 0.488 nan 8.230 nan 0.000 0.504 132 K N 0.883 121.339 120.400 0.092 0.000 2.371 132 K HA 0.414 4.734 4.320 -0.000 0.000 0.251 132 K C -0.187 176.481 176.600 0.113 0.000 0.934 132 K CA -1.086 55.240 56.287 0.064 0.000 0.798 132 K CB 1.868 34.371 32.500 0.005 0.000 1.204 132 K HN 0.141 nan 8.250 nan 0.000 0.427 133 K N 1.441 121.902 120.400 0.102 0.000 2.442 133 K HA -0.175 4.145 4.320 -0.000 0.000 0.200 133 K C 0.958 177.608 176.600 0.083 0.000 1.045 133 K CA 1.501 57.858 56.287 0.117 0.000 0.937 133 K CB -0.206 32.339 32.500 0.074 0.000 0.757 133 K HN 0.651 nan 8.250 nan 0.000 0.474 134 E N 0.934 121.151 120.200 0.028 0.000 1.998 134 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 134 E C 1.648 178.222 176.600 -0.044 0.000 1.003 134 E CA 1.684 58.078 56.400 -0.010 0.000 0.829 134 E CB -0.380 29.301 29.700 -0.030 0.000 0.777 134 E HN 0.559 nan 8.360 nan 0.000 0.460 135 D N 0.702 121.018 120.400 -0.140 0.000 2.123 135 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 135 D C 0.591 176.753 176.300 -0.230 0.000 0.992 135 D CA 0.963 54.816 54.000 -0.245 0.000 0.833 135 D CB -0.495 40.050 40.800 -0.424 0.000 0.954 135 D HN -0.001 nan 8.370 nan 0.000 0.455 136 F N 1.633 121.566 119.950 -0.028 0.000 2.390 136 F HA 0.199 4.725 4.527 -0.000 0.000 0.307 136 F C 1.462 177.243 175.800 -0.031 0.000 1.227 136 F CA -0.875 57.100 58.000 -0.042 0.000 1.179 136 F CB 0.138 39.069 39.000 -0.116 0.000 1.280 136 F HN -0.209 nan 8.300 nan 0.000 0.548 137 D N 0.549 121.074 120.400 0.209 0.000 2.354 137 D HA -0.026 4.613 4.640 -0.000 0.000 0.238 137 D C 0.831 177.169 176.300 0.063 0.000 1.250 137 D CA 0.196 54.252 54.000 0.093 0.000 0.911 137 D CB 0.405 41.235 40.800 0.051 0.000 1.163 137 D HN 0.595 nan 8.370 nan 0.000 0.456 138 E N -0.195 120.031 120.200 0.044 0.000 2.482 138 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 138 E C 0.882 177.509 176.600 0.045 0.000 1.047 138 E CA 0.315 56.749 56.400 0.056 0.000 0.869 138 E CB 0.394 30.124 29.700 0.050 0.000 0.836 138 E HN 0.374 nan 8.360 nan 0.000 0.520 139 D N 0.563 120.934 120.400 -0.049 0.000 2.490 139 D HA -0.041 4.599 4.640 -0.000 0.000 0.244 139 D C 0.452 176.436 176.300 -0.526 0.000 0.979 139 D CA 0.258 54.122 54.000 -0.226 0.000 0.924 139 D CB 0.647 41.348 40.800 -0.166 0.000 1.075 139 D HN -0.109 nan 8.370 nan 0.000 0.488 140 V N 4.186 123.911 119.914 -0.315 0.000 2.415 140 V HA -0.064 4.056 4.120 -0.000 0.000 0.252 140 V C -0.074 175.833 176.094 -0.311 0.000 1.043 140 V CA 0.018 62.084 62.300 -0.390 0.000 1.149 140 V CB -1.864 29.735 31.823 -0.372 0.000 1.143 140 V HN 0.039 nan 8.190 nan 0.000 0.478 141 Y N 4.302 124.503 120.300 -0.164 0.000 2.394 141 Y HA 0.469 5.019 4.550 -0.000 0.000 0.351 141 Y C 0.595 176.368 175.900 -0.211 0.000 1.272 141 Y CA -0.914 57.098 58.100 -0.146 0.000 1.508 141 Y CB 0.243 38.635 38.460 -0.113 0.000 1.369 141 Y HN 0.346 nan 8.280 nan 0.000 0.639 142 I N 1.834 122.422 120.570 0.030 0.000 2.894 142 I HA 0.455 4.625 4.170 -0.000 0.000 0.302 142 I C -0.742 175.354 176.117 -0.036 0.000 1.188 142 I CA -1.017 60.244 61.300 -0.065 0.000 1.014 142 I CB 2.484 40.445 38.000 -0.065 0.000 1.242 142 I HN 0.504 nan 8.210 nan 0.000 0.430 143 I N 0.078 120.619 120.570 -0.048 0.000 3.239 143 I HA 0.586 4.756 4.170 -0.000 0.000 0.314 143 I C -0.462 175.631 176.117 -0.040 0.000 1.126 143 I CA -0.803 60.470 61.300 -0.044 0.000 0.973 143 I CB 2.166 40.141 38.000 -0.042 0.000 1.252 143 I HN 0.431 nan 8.210 nan 0.000 0.463 144 N N 0.736 119.410 118.700 -0.043 0.000 2.193 144 N HA 0.218 4.958 4.740 -0.000 0.000 0.210 144 N C -0.452 175.028 175.510 -0.051 0.000 1.215 144 N CA 0.162 53.188 53.050 -0.040 0.000 0.901 144 N CB 1.448 39.914 38.487 -0.034 0.000 1.060 144 N HN 0.558 nan 8.380 nan 0.000 0.508 145 K N -0.053 120.308 120.400 -0.066 0.000 2.587 145 K HA 0.187 4.507 4.320 -0.000 0.000 0.276 145 K C 0.654 177.178 176.600 -0.128 0.000 0.956 145 K CA -0.401 55.831 56.287 -0.091 0.000 0.857 145 K CB 1.432 33.884 32.500 -0.080 0.000 1.431 145 K HN -0.331 nan 8.250 nan 0.000 0.420 146 V N 1.799 121.591 119.914 -0.203 0.000 2.363 146 V HA -0.300 3.820 4.120 -0.000 0.000 0.254 146 V C 1.478 177.446 176.094 -0.211 0.000 1.074 146 V CA 2.350 64.449 62.300 -0.335 0.000 1.069 146 V CB -0.643 30.903 31.823 -0.461 0.000 0.659 146 V HN 0.737 nan 8.190 nan 0.000 0.455 147 E N -0.182 119.931 120.200 -0.145 0.000 2.208 147 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 147 E C 1.688 178.230 176.600 -0.098 0.000 0.988 147 E CA 0.764 57.101 56.400 -0.105 0.000 0.828 147 E CB -0.297 29.356 29.700 -0.078 0.000 0.763 147 E HN 0.596 nan 8.360 nan 0.000 0.478 148 D N 0.086 120.431 120.400 -0.092 0.000 2.358 148 D HA -0.069 4.571 4.640 -0.000 0.000 0.241 148 D C 1.255 177.499 176.300 -0.094 0.000 1.094 148 D CA 0.310 54.259 54.000 -0.085 0.000 0.907 148 D CB 0.322 41.079 40.800 -0.071 0.000 0.893 148 D HN 0.141 nan 8.370 nan 0.000 0.528 149 L N 0.084 121.249 121.223 -0.097 0.000 2.362 149 L HA 0.003 4.343 4.340 -0.000 0.000 0.204 149 L C 1.888 178.638 176.870 -0.201 0.000 1.060 149 L CA 0.559 55.338 54.840 -0.101 0.000 0.827 149 L CB -0.083 41.979 42.059 0.004 0.000 1.027 149 L HN -0.197 nan 8.230 nan 0.000 0.474 150 I N -0.269 120.154 120.570 -0.247 0.000 2.145 150 I HA -0.301 3.869 4.170 -0.000 0.000 0.244 150 I C 2.525 178.409 176.117 -0.388 0.000 1.075 150 I CA 1.592 62.610 61.300 -0.470 0.000 1.332 150 I CB -1.746 36.038 38.000 -0.360 0.000 1.033 150 I HN 0.096 nan 8.210 nan 0.000 0.410 151 V N 0.983 120.772 119.914 -0.207 0.000 2.219 151 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 151 V C 2.634 178.645 176.094 -0.139 0.000 1.053 151 V CA 1.965 64.188 62.300 -0.129 0.000 1.009 151 V CB -0.976 30.788 31.823 -0.097 0.000 0.636 151 V HN 0.362 nan 8.190 nan 0.000 0.445 152 L N -0.412 120.708 121.223 -0.171 0.000 2.151 152 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 152 L C 2.089 178.839 176.870 -0.201 0.000 1.084 152 L CA 1.977 56.691 54.840 -0.210 0.000 0.764 152 L CB -0.621 41.312 42.059 -0.210 0.000 0.891 152 L HN 0.273 nan 8.230 nan 0.000 0.435 153 L N -1.511 119.578 121.223 -0.223 0.000 2.102 153 L HA 0.051 4.391 4.340 -0.000 0.000 0.202 153 L C 2.449 179.399 176.870 0.133 0.000 1.076 153 L CA 0.901 55.614 54.840 -0.212 0.000 0.761 153 L CB -1.312 40.536 42.059 -0.353 0.000 0.921 153 L HN 0.375 nan 8.230 nan 0.000 0.444 154 G N 0.164 109.051 108.800 0.146 0.000 2.564 154 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 154 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 154 G C 1.371 176.395 174.900 0.208 0.000 1.124 154 G CA 0.503 45.820 45.100 0.361 0.000 0.764 154 G HN 0.355 nan 8.290 nan 0.000 0.550 155 K N -0.891 119.572 120.400 0.106 0.000 2.447 155 K HA 0.396 4.716 4.320 -0.000 0.000 0.205 155 K C 0.043 176.683 176.600 0.067 0.000 1.059 155 K CA -0.234 56.090 56.287 0.063 0.000 1.065 155 K CB 0.796 33.288 32.500 -0.013 0.000 0.885 155 K HN 0.180 nan 8.250 nan 0.000 0.545 156 L N 0.608 121.907 121.223 0.127 0.000 2.271 156 L HA 0.386 4.726 4.340 -0.000 0.000 0.265 156 L C -0.500 176.556 176.870 0.310 0.000 1.013 156 L CA -1.073 53.864 54.840 0.163 0.000 0.820 156 L CB 1.529 43.642 42.059 0.090 0.000 1.352 156 L HN 0.014 nan 8.230 nan 0.000 0.443 157 N N 1.347 120.202 118.700 0.258 0.000 2.707 157 N HA 0.304 5.044 4.740 -0.000 0.000 0.235 157 N C -1.701 173.900 175.510 0.151 0.000 1.028 157 N CA -0.220 52.941 53.050 0.185 0.000 0.906 157 N CB 1.089 39.608 38.487 0.053 0.000 1.131 157 N HN 0.354 nan 8.380 nan 0.000 0.509 158 Y N -0.222 120.069 120.300 -0.016 0.000 2.553 158 Y HA 0.367 4.917 4.550 -0.000 0.000 0.347 158 Y C 0.333 176.260 175.900 0.046 0.000 1.019 158 Y CA -1.328 56.764 58.100 -0.013 0.000 1.032 158 Y CB 0.366 38.850 38.460 0.040 0.000 1.284 158 Y HN 0.175 nan 8.280 nan 0.000 0.466 159 Y N 2.304 122.464 120.300 -0.235 0.000 2.114 159 Y HA 0.340 4.890 4.550 -0.000 0.000 0.284 159 Y C -0.101 175.632 175.900 -0.278 0.000 1.119 159 Y CA 1.168 59.138 58.100 -0.216 0.000 1.108 159 Y CB 0.257 38.646 38.460 -0.120 0.000 0.995 159 Y HN 0.653 nan 8.280 nan 0.000 0.491 160 K N -1.323 118.952 120.400 -0.209 0.000 2.512 160 K HA 0.393 4.713 4.320 -0.000 0.000 0.263 160 K C -1.855 174.658 176.600 -0.144 0.000 0.966 160 K CA -0.943 55.139 56.287 -0.341 0.000 0.851 160 K CB 2.381 34.581 32.500 -0.500 0.000 1.395 160 K HN 0.075 nan 8.250 nan 0.000 0.440 161 C N 2.299 121.453 119.300 -0.243 0.000 2.281 161 C HA 0.632 5.092 4.460 -0.000 0.000 0.325 161 C C -1.234 173.520 174.990 -0.393 0.000 1.282 161 C CA -0.616 58.280 59.018 -0.203 0.000 1.640 161 C CB -0.960 26.723 27.740 -0.095 0.000 2.288 161 C HN 0.602 nan 8.230 nan 0.000 0.507 162 F N 7.200 127.174 119.950 0.041 0.000 2.375 162 F HA 0.473 5.000 4.527 -0.000 0.000 0.361 162 F C 0.416 176.227 175.800 0.019 0.000 1.117 162 F CA -1.068 56.965 58.000 0.056 0.000 1.037 162 F CB 0.833 39.844 39.000 0.019 0.000 1.192 162 F HN 0.337 nan 8.300 nan 0.000 0.452 163 I N 6.122 126.786 120.570 0.158 0.000 2.311 163 I HA 0.068 4.237 4.170 -0.000 0.000 0.297 163 I C 0.934 177.178 176.117 0.212 0.000 1.131 163 I CA 0.298 61.595 61.300 -0.005 0.000 1.289 163 I CB 0.089 37.896 38.000 -0.321 0.000 1.446 163 I HN 0.694 nan 8.210 nan 0.000 0.524 164 L N 4.659 125.993 121.223 0.185 0.000 2.375 164 L HA 0.205 4.545 4.340 -0.000 0.000 0.215 164 L C 2.087 178.921 176.870 -0.060 0.000 1.108 164 L CA 0.397 55.382 54.840 0.242 0.000 0.830 164 L CB -0.644 41.591 42.059 0.294 0.000 0.959 164 L HN 0.681 nan 8.230 nan 0.000 0.457 165 G N 0.913 109.617 108.800 -0.160 0.000 2.808 165 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.470 165 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.470 165 G C 0.509 175.176 174.900 -0.388 0.000 1.041 165 G CA 0.664 45.588 45.100 -0.293 0.000 0.839 165 G HN 0.694 nan 8.290 nan 0.000 0.825 166 G N -3.814 104.591 108.800 -0.659 0.000 2.430 166 G HA2 0.565 4.525 3.960 -0.000 0.000 0.300 166 G HA3 0.565 4.525 3.960 -0.000 0.000 0.300 166 G C 0.589 175.299 174.900 -0.316 0.000 1.330 166 G CA 0.791 45.659 45.100 -0.386 0.000 0.813 166 G HN 1.382 nan 8.290 nan 0.000 0.487 167 S N -1.474 114.197 115.700 -0.048 0.000 2.381 167 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 167 S C 2.380 176.995 174.600 0.026 0.000 1.052 167 S CA 2.798 61.033 58.200 0.058 0.000 1.068 167 S CB -0.327 62.895 63.200 0.037 0.000 0.918 167 S HN 0.760 nan 8.310 nan 0.000 0.448 168 V N 1.099 121.002 119.914 -0.018 0.000 2.407 168 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 168 V C 2.470 178.560 176.094 -0.007 0.000 1.041 168 V CA 1.516 63.813 62.300 -0.004 0.000 1.040 168 V CB -0.675 31.143 31.823 -0.008 0.000 0.671 168 V HN 0.439 nan 8.190 nan 0.000 0.455 169 V N -0.549 119.332 119.914 -0.055 0.000 2.282 169 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 169 V C 2.269 178.472 176.094 0.182 0.000 1.057 169 V CA 2.249 64.567 62.300 0.029 0.000 1.032 169 V CB -0.945 30.846 31.823 -0.054 0.000 0.645 169 V HN 0.485 nan 8.190 nan 0.000 0.447 170 Y N 0.423 120.777 120.300 0.090 0.000 2.070 170 Y HA -0.294 4.256 4.550 0.001 0.000 0.280 170 Y C 2.700 178.613 175.900 0.021 0.000 1.148 170 Y CA 1.713 59.815 58.100 0.003 0.000 1.125 170 Y CB -1.344 36.899 38.460 -0.361 0.000 0.975 170 Y HN 0.229 nan 8.280 nan 0.000 0.492 171 Q N 0.980 120.855 119.800 0.126 0.000 2.045 171 Q HA -0.327 4.013 4.340 -0.000 0.000 0.215 171 Q C 2.071 178.127 176.000 0.094 0.000 1.026 171 Q CA 2.873 58.722 55.803 0.077 0.000 0.885 171 Q CB -0.585 28.185 28.738 0.054 0.000 0.984 171 Q HN 0.706 nan 8.270 nan 0.000 0.414 172 E N -1.404 118.831 120.200 0.058 0.000 2.051 172 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 172 E C 2.026 178.627 176.600 0.001 0.000 0.991 172 E CA 1.323 57.714 56.400 -0.015 0.000 0.799 172 E CB -0.771 28.855 29.700 -0.123 0.000 0.748 172 E HN 0.418 nan 8.360 nan 0.000 0.449 173 F N 1.425 121.415 119.950 0.067 0.000 2.126 173 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 173 F C 2.340 178.220 175.800 0.132 0.000 1.096 173 F CA 1.277 59.333 58.000 0.094 0.000 1.255 173 F CB -0.273 38.797 39.000 0.118 0.000 0.997 173 F HN -0.036 nan 8.300 nan 0.000 0.479 174 L N -0.518 120.907 121.223 0.336 0.000 2.056 174 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 174 L C 2.307 179.323 176.870 0.244 0.000 1.078 174 L CA 1.405 56.426 54.840 0.302 0.000 0.749 174 L CB -0.662 41.541 42.059 0.241 0.000 0.901 174 L HN 0.142 nan 8.230 nan 0.000 0.433 175 E N 0.323 120.620 120.200 0.163 0.000 2.160 175 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 175 E C 1.348 178.004 176.600 0.093 0.000 0.991 175 E CA 1.032 57.498 56.400 0.110 0.000 0.810 175 E CB -0.013 29.726 29.700 0.066 0.000 0.742 175 E HN 0.431 nan 8.360 nan 0.000 0.466 176 K N 0.876 121.331 120.400 0.092 0.000 2.520 176 K HA 0.087 4.407 4.320 -0.000 0.000 0.205 176 K C -0.366 176.305 176.600 0.118 0.000 1.035 176 K CA -0.042 56.288 56.287 0.071 0.000 1.188 176 K CB 0.200 32.708 32.500 0.014 0.000 0.894 176 K HN -0.001 nan 8.250 nan 0.000 0.497 177 K N 0.920 121.414 120.400 0.157 0.000 3.100 177 K HA -0.203 4.116 4.320 -0.000 0.000 0.261 177 K C 0.365 177.087 176.600 0.203 0.000 0.920 177 K CA 0.369 56.763 56.287 0.178 0.000 0.683 177 K CB -1.478 31.077 32.500 0.091 0.000 1.349 177 K HN 0.347 nan 8.250 nan 0.000 0.473 178 L N 0.131 121.512 121.223 0.262 0.000 2.592 178 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 178 L C 0.614 177.652 176.870 0.280 0.000 1.127 178 L CA -0.136 54.870 54.840 0.276 0.000 0.884 178 L CB 0.159 42.447 42.059 0.383 0.000 1.065 178 L HN 0.203 nan 8.230 nan 0.000 0.457 179 I N 0.648 121.419 120.570 0.335 0.000 2.315 179 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 179 I C 1.025 177.387 176.117 0.409 0.000 1.006 179 I CA 0.323 61.822 61.300 0.331 0.000 1.265 179 I CB 1.437 39.628 38.000 0.319 0.000 1.387 179 I HN 0.086 nan 8.210 nan 0.000 0.475 180 K N 5.338 125.954 120.400 0.361 0.000 2.128 180 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 180 K C 0.316 177.225 176.600 0.515 0.000 1.050 180 K CA 1.014 57.549 56.287 0.413 0.000 0.966 180 K CB 0.605 33.311 32.500 0.343 0.000 0.759 180 K HN 0.477 nan 8.250 nan 0.000 0.454 181 K N 0.211 120.969 120.400 0.597 0.000 2.512 181 K HA 0.427 4.747 4.320 -0.000 0.000 0.263 181 K C -1.255 175.538 176.600 0.323 0.000 0.966 181 K CA -0.687 55.815 56.287 0.358 0.000 0.851 181 K CB 2.376 34.949 32.500 0.122 0.000 1.395 181 K HN -0.054 nan 8.250 nan 0.000 0.440 182 I N 2.721 123.390 120.570 0.165 0.000 2.448 182 I HA 0.223 4.393 4.170 -0.000 0.000 0.281 182 I C -1.167 175.077 176.117 0.212 0.000 1.027 182 I CA -0.741 60.699 61.300 0.233 0.000 1.111 182 I CB 0.834 38.900 38.000 0.110 0.000 1.236 182 I HN 0.465 nan 8.210 nan 0.000 0.452 183 Y N 6.062 126.525 120.300 0.272 0.000 2.613 183 Y HA 0.202 4.752 4.550 0.001 0.000 0.354 183 Y C -0.128 175.960 175.900 0.314 0.000 1.063 183 Y CA -0.276 57.995 58.100 0.285 0.000 1.384 183 Y CB -0.052 38.546 38.460 0.230 0.000 1.199 183 Y HN 0.370 nan 8.280 nan 0.000 0.517 184 F N 2.541 122.617 119.950 0.208 0.000 2.385 184 F HA 0.385 4.912 4.527 0.001 0.000 0.360 184 F C 0.254 176.087 175.800 0.055 0.000 1.122 184 F CA -0.885 57.177 58.000 0.104 0.000 1.090 184 F CB 0.778 39.851 39.000 0.121 0.000 1.150 184 F HN 0.167 nan 8.300 nan 0.000 0.472 185 T N 6.832 121.543 114.554 0.261 0.000 2.806 185 T HA 0.394 4.744 4.350 -0.000 0.000 0.290 185 T C -0.006 174.719 174.700 0.041 0.000 0.966 185 T CA -0.569 61.577 62.100 0.078 0.000 1.060 185 T CB 0.481 69.388 68.868 0.065 0.000 0.927 185 T HN 0.427 nan 8.240 nan 0.000 0.485 186 R N 3.069 123.434 120.500 -0.225 0.000 2.239 186 R HA 0.346 4.686 4.340 -0.000 0.000 0.332 186 R C -0.409 175.659 176.300 -0.385 0.000 0.988 186 R CA -0.752 55.116 56.100 -0.387 0.000 0.859 186 R CB 0.639 30.386 30.300 -0.922 0.000 1.148 186 R HN 0.461 nan 8.270 nan 0.000 0.482 187 I N 3.114 123.585 120.570 -0.166 0.000 2.322 187 I HA 0.007 4.177 4.170 -0.000 0.000 0.292 187 I C 0.508 176.707 176.117 0.136 0.000 1.060 187 I CA -0.381 60.827 61.300 -0.152 0.000 1.309 187 I CB 0.427 38.230 38.000 -0.329 0.000 1.415 187 I HN 0.431 nan 8.210 nan 0.000 0.492 188 N N 5.635 124.381 118.700 0.075 0.000 3.245 188 N HA 0.141 4.881 4.740 -0.000 0.000 0.296 188 N C -0.884 174.685 175.510 0.099 0.000 1.254 188 N CA -0.030 53.146 53.050 0.210 0.000 1.190 188 N CB 0.138 38.681 38.487 0.094 0.000 1.460 188 N HN 0.655 nan 8.380 nan 0.000 0.538 189 S N -1.136 114.631 115.700 0.112 0.000 2.565 189 S HA 0.365 4.835 4.470 -0.000 0.000 0.274 189 S C -0.718 173.815 174.600 -0.112 0.000 1.144 189 S CA -1.030 57.146 58.200 -0.040 0.000 0.849 189 S CB 0.900 64.055 63.200 -0.076 0.000 1.103 189 S HN 0.064 nan 8.310 nan 0.000 0.455 190 T N 2.551 116.940 114.554 -0.275 0.000 2.845 190 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 190 T C -1.263 173.163 174.700 -0.457 0.000 0.980 190 T CA 0.103 62.078 62.100 -0.208 0.000 1.071 190 T CB -0.049 68.752 68.868 -0.110 0.000 0.941 190 T HN 0.535 nan 8.240 nan 0.000 0.487 191 Y N 0.111 120.492 120.300 0.133 0.000 2.609 191 Y HA 0.402 4.952 4.550 0.001 0.000 0.342 191 Y C 0.311 176.282 175.900 0.119 0.000 1.058 191 Y CA -1.292 56.891 58.100 0.137 0.000 1.055 191 Y CB 1.453 40.035 38.460 0.204 0.000 1.292 191 Y HN 0.523 nan 8.280 nan 0.000 0.476 192 E N 1.323 121.679 120.200 0.260 0.000 2.259 192 E HA 0.502 4.852 4.350 -0.000 0.000 0.281 192 E C -1.410 175.271 176.600 0.134 0.000 1.037 192 E CA -0.125 56.376 56.400 0.168 0.000 0.854 192 E CB 0.492 30.261 29.700 0.114 0.000 1.051 192 E HN 0.631 nan 8.360 nan 0.000 0.409 193 C N 2.707 122.087 119.300 0.135 0.000 3.080 193 C HA 0.348 4.808 4.460 -0.000 0.000 0.307 193 C C 0.174 175.102 174.990 -0.104 0.000 1.311 193 C CA -0.635 58.363 59.018 -0.033 0.000 1.533 193 C CB 1.360 29.049 27.740 -0.085 0.000 1.970 193 C HN 0.925 nan 8.230 nan 0.000 0.467 194 D N -0.726 119.465 120.400 -0.348 0.000 2.502 194 D HA 0.214 4.854 4.640 -0.000 0.000 0.232 194 D C -0.043 175.939 176.300 -0.529 0.000 1.137 194 D CA 0.222 54.073 54.000 -0.249 0.000 0.827 194 D CB 0.073 40.813 40.800 -0.099 0.000 1.141 194 D HN 0.464 nan 8.370 nan 0.000 0.517 195 V N -1.332 118.051 119.914 -0.885 0.000 2.735 195 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 195 V C -1.275 174.202 176.094 -1.028 0.000 1.061 195 V CA -1.057 60.825 62.300 -0.698 0.000 0.913 195 V CB 1.392 33.050 31.823 -0.275 0.000 1.005 195 V HN -0.041 nan 8.190 nan 0.000 0.428 196 F N 2.286 122.302 119.950 0.111 0.000 2.599 196 F HA 0.663 5.190 4.527 0.001 0.000 0.311 196 F C -0.403 175.526 175.800 0.215 0.000 1.076 196 F CA -1.049 57.042 58.000 0.151 0.000 0.937 196 F CB 1.670 40.734 39.000 0.107 0.000 1.282 196 F HN 0.629 nan 8.300 nan 0.000 0.460 197 F N 3.226 123.349 119.950 0.289 0.000 2.506 197 F HA 0.423 4.950 4.527 -0.000 0.000 0.351 197 F C -2.177 173.816 175.800 0.320 0.000 1.136 197 F CA -2.012 56.123 58.000 0.225 0.000 1.298 197 F CB 0.480 39.541 39.000 0.101 0.000 1.145 197 F HN 0.186 nan 8.300 nan 0.000 0.593 198 P HA 0.005 nan 4.420 nan 0.000 0.271 198 P C -1.270 176.346 177.300 0.527 0.000 1.218 198 P CA -0.213 63.039 63.100 0.252 0.000 0.780 198 P CB 0.428 32.129 31.700 0.001 0.000 0.901 199 E N 3.157 123.571 120.200 0.357 0.000 2.406 199 E HA 0.032 4.382 4.350 -0.000 0.000 0.258 199 E C -0.350 176.337 176.600 0.145 0.000 1.043 199 E CA -0.163 56.293 56.400 0.093 0.000 0.929 199 E CB -0.082 29.337 29.700 -0.468 0.000 0.969 199 E HN 0.329 nan 8.360 nan 0.000 0.462 200 I N 4.616 125.304 120.570 0.197 0.000 2.496 200 I HA -0.022 4.148 4.170 -0.000 0.000 0.285 200 I C 0.866 177.053 176.117 0.118 0.000 1.080 200 I CA -0.216 61.163 61.300 0.132 0.000 1.404 200 I CB 0.478 38.427 38.000 -0.084 0.000 1.403 200 I HN 0.508 nan 8.210 nan 0.000 0.539 201 N N 6.187 124.995 118.700 0.181 0.000 2.420 201 N HA 0.012 4.752 4.740 -0.000 0.000 0.262 201 N C 0.674 176.284 175.510 0.167 0.000 1.144 201 N CA 0.146 53.280 53.050 0.140 0.000 0.952 201 N CB 0.843 39.403 38.487 0.122 0.000 1.081 201 N HN 0.552 nan 8.380 nan 0.000 0.480 202 E N 2.095 122.370 120.200 0.125 0.000 2.472 202 E HA -0.077 4.273 4.350 -0.000 0.000 0.200 202 E C 0.471 177.132 176.600 0.102 0.000 1.046 202 E CA 0.499 56.981 56.400 0.137 0.000 0.871 202 E CB 0.307 30.072 29.700 0.108 0.000 0.806 202 E HN 0.554 nan 8.360 nan 0.000 0.533 203 N N 0.672 119.412 118.700 0.068 0.000 2.405 203 N HA -0.040 4.700 4.740 -0.000 0.000 0.175 203 N C 1.025 176.533 175.510 -0.004 0.000 1.051 203 N CA 0.615 53.684 53.050 0.032 0.000 0.899 203 N CB 0.366 38.864 38.487 0.019 0.000 1.000 203 N HN 0.304 nan 8.380 nan 0.000 0.451 204 E N -0.879 119.307 120.200 -0.022 0.000 2.452 204 E HA 0.094 4.444 4.350 -0.000 0.000 0.197 204 E C -0.436 175.909 176.600 -0.426 0.000 1.022 204 E CA 0.349 56.623 56.400 -0.209 0.000 0.890 204 E CB 0.486 30.060 29.700 -0.209 0.000 0.918 204 E HN 0.213 nan 8.360 nan 0.000 0.496 205 Y N 0.418 120.781 120.300 0.105 0.000 2.597 205 Y HA 0.260 4.810 4.550 -0.001 0.000 0.340 205 Y C -0.899 175.116 175.900 0.191 0.000 1.097 205 Y CA -1.187 57.005 58.100 0.153 0.000 1.037 205 Y CB 1.971 40.523 38.460 0.153 0.000 1.305 205 Y HN -0.171 nan 8.280 nan 0.000 0.463 206 Q N 0.916 120.962 119.800 0.409 0.000 2.426 206 Q HA 0.639 4.979 4.340 -0.000 0.000 0.278 206 Q C -1.941 174.125 176.000 0.110 0.000 1.007 206 Q CA -0.926 55.024 55.803 0.245 0.000 0.850 206 Q CB 2.181 30.995 28.738 0.127 0.000 1.427 206 Q HN 0.649 nan 8.270 nan 0.000 0.391 207 I N 3.585 124.099 120.570 -0.094 0.000 2.533 207 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 207 I C 0.973 177.001 176.117 -0.147 0.000 1.109 207 I CA -0.074 61.049 61.300 -0.295 0.000 1.412 207 I CB 0.498 38.246 38.000 -0.420 0.000 1.396 207 I HN 0.770 nan 8.210 nan 0.000 0.543 208 I N 0.803 121.291 120.570 -0.137 0.000 4.181 208 I HA 0.351 4.521 4.170 -0.000 0.000 0.331 208 I C 0.265 176.329 176.117 -0.088 0.000 1.312 208 I CA 0.147 61.399 61.300 -0.080 0.000 1.146 208 I CB 0.532 38.506 38.000 -0.043 0.000 1.074 208 I HN 0.375 nan 8.210 nan 0.000 0.402 209 S N 1.075 116.700 115.700 -0.126 0.000 2.535 209 S HA 0.630 5.100 4.470 -0.000 0.000 0.272 209 S C -0.767 173.760 174.600 -0.121 0.000 1.149 209 S CA -0.593 57.548 58.200 -0.098 0.000 0.888 209 S CB 2.658 65.820 63.200 -0.065 0.000 1.110 209 S HN 0.234 nan 8.310 nan 0.000 0.463 210 V N 0.550 120.407 119.914 -0.094 0.000 2.577 210 V HA 0.917 5.037 4.120 -0.000 0.000 0.303 210 V C 0.106 176.166 176.094 -0.057 0.000 1.042 210 V CA -0.764 61.474 62.300 -0.103 0.000 0.872 210 V CB 1.206 32.950 31.823 -0.132 0.000 0.998 210 V HN 0.929 nan 8.190 nan 0.000 0.423 211 S N 2.290 117.980 115.700 -0.017 0.000 2.686 211 S HA 0.470 4.940 4.470 -0.000 0.000 0.270 211 S C 0.019 174.592 174.600 -0.045 0.000 1.194 211 S CA -0.219 58.003 58.200 0.036 0.000 0.990 211 S CB 1.252 64.576 63.200 0.208 0.000 1.029 211 S HN 1.024 nan 8.310 nan 0.000 0.560 212 D N -0.581 119.773 120.400 -0.077 0.000 2.361 212 D HA 0.275 4.915 4.640 -0.000 0.000 0.239 212 D C -0.527 175.513 176.300 -0.434 0.000 1.200 212 D CA -0.220 53.609 54.000 -0.284 0.000 0.915 212 D CB 0.629 41.191 40.800 -0.397 0.000 1.170 212 D HN 0.359 nan 8.370 nan 0.000 0.444 213 V N 2.290 121.919 119.914 -0.474 0.000 2.539 213 V HA 0.382 4.502 4.120 -0.000 0.000 0.292 213 V C -0.555 175.224 176.094 -0.526 0.000 1.045 213 V CA -0.308 61.761 62.300 -0.385 0.000 0.945 213 V CB 0.794 32.473 31.823 -0.240 0.000 0.993 213 V HN 0.479 nan 8.190 nan 0.000 0.464 214 Y N 0.526 120.762 120.300 -0.108 0.000 2.669 214 Y HA 0.643 5.193 4.550 0.000 0.000 0.335 214 Y C 0.278 176.127 175.900 -0.085 0.000 1.116 214 Y CA -0.984 57.076 58.100 -0.067 0.000 1.081 214 Y CB 2.052 40.501 38.460 -0.020 0.000 1.297 214 Y HN 0.433 nan 8.280 nan 0.000 0.484 215 T N 0.952 115.589 114.554 0.139 0.000 2.824 215 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 215 T C -1.144 173.581 174.700 0.042 0.000 0.993 215 T CA -0.711 61.417 62.100 0.048 0.000 0.967 215 T CB 1.248 70.132 68.868 0.027 0.000 0.960 215 T HN 0.492 nan 8.240 nan 0.000 0.441 216 S N 2.865 118.567 115.700 0.002 0.000 2.614 216 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 216 S C -0.586 174.006 174.600 -0.013 0.000 1.161 216 S CA -0.737 57.457 58.200 -0.010 0.000 0.969 216 S CB 0.227 63.406 63.200 -0.035 0.000 1.059 216 S HN 0.815 nan 8.310 nan 0.000 0.482 217 N N 3.197 121.900 118.700 0.005 0.000 2.688 217 N HA -0.208 4.532 4.740 -0.000 0.000 0.258 217 N C -0.078 175.450 175.510 0.031 0.000 1.016 217 N CA 1.050 54.112 53.050 0.020 0.000 0.747 217 N CB -1.311 37.191 38.487 0.025 0.000 0.895 217 N HN 0.837 nan 8.380 nan 0.000 0.543 218 N N -1.946 116.768 118.700 0.024 0.000 2.747 218 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 218 N C -1.228 174.295 175.510 0.022 0.000 1.107 218 N CA 1.750 54.815 53.050 0.025 0.000 0.707 218 N CB -0.670 37.839 38.487 0.037 0.000 1.054 218 N HN 0.665 nan 8.380 nan 0.000 0.555 219 T N -1.447 113.112 114.554 0.007 0.000 2.942 219 T HA 0.551 4.901 4.350 -0.000 0.000 0.327 219 T C -0.448 174.232 174.700 -0.034 0.000 1.360 219 T CA 0.054 62.151 62.100 -0.005 0.000 1.055 219 T CB 0.968 69.846 68.868 0.018 0.000 1.261 219 T HN 0.273 nan 8.240 nan 0.000 0.485 220 T N 2.460 116.987 114.554 -0.045 0.000 2.918 220 T HA 0.820 5.170 4.350 -0.000 0.000 0.283 220 T C 0.015 174.639 174.700 -0.127 0.000 1.001 220 T CA -0.659 61.399 62.100 -0.070 0.000 1.041 220 T CB 0.775 69.599 68.868 -0.073 0.000 1.028 220 T HN 0.984 nan 8.240 nan 0.000 0.511 221 L N -1.075 120.041 121.223 -0.178 0.000 2.775 221 L HA 0.898 5.238 4.340 -0.000 0.000 0.263 221 L C -2.049 174.572 176.870 -0.415 0.000 1.017 221 L CA -1.271 53.371 54.840 -0.331 0.000 0.891 221 L CB 2.089 43.904 42.059 -0.407 0.000 1.482 221 L HN 0.810 nan 8.230 nan 0.000 0.410 222 D N -0.451 119.572 120.400 -0.629 0.000 2.664 222 D HA 0.691 5.331 4.640 -0.000 0.000 0.292 222 D C -1.403 174.322 176.300 -0.958 0.000 1.214 222 D CA -0.399 53.217 54.000 -0.641 0.000 0.932 222 D CB 1.420 42.010 40.800 -0.351 0.000 1.420 222 D HN 0.446 nan 8.370 nan 0.000 0.471 223 F N -0.201 119.629 119.950 -0.201 0.000 2.518 223 F HA 0.546 5.074 4.527 0.001 0.000 0.323 223 F C 0.026 175.730 175.800 -0.160 0.000 1.129 223 F CA -0.994 56.865 58.000 -0.235 0.000 0.920 223 F CB 1.715 40.413 39.000 -0.503 0.000 1.160 223 F HN 0.429 nan 8.300 nan 0.000 0.440 224 I N 0.507 121.082 120.570 0.009 0.000 3.067 224 I HA 0.770 4.940 4.170 -0.000 0.000 0.312 224 I C -1.246 174.798 176.117 -0.121 0.000 1.073 224 I CA -1.132 60.093 61.300 -0.126 0.000 1.016 224 I CB 2.768 40.575 38.000 -0.322 0.000 1.227 224 I HN 0.444 nan 8.210 nan 0.000 0.456 225 I N 2.799 123.214 120.570 -0.259 0.000 2.468 225 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 225 I C -1.290 174.650 176.117 -0.296 0.000 1.039 225 I CA -0.448 60.670 61.300 -0.303 0.000 1.074 225 I CB 1.712 39.508 38.000 -0.341 0.000 1.228 225 I HN 0.500 nan 8.210 nan 0.000 0.436 226 Y N 5.118 125.337 120.300 -0.135 0.000 2.320 226 Y HA 0.497 5.046 4.550 -0.001 0.000 0.324 226 Y C 0.229 176.144 175.900 0.024 0.000 1.190 226 Y CA -0.228 57.850 58.100 -0.037 0.000 1.215 226 Y CB 1.463 39.890 38.460 -0.055 0.000 1.221 226 Y HN 0.402 nan 8.280 nan 0.000 0.486 227 K N 2.085 122.673 120.400 0.313 0.000 2.468 227 K HA 0.351 4.671 4.320 -0.000 0.000 0.252 227 K C -1.229 175.630 176.600 0.432 0.000 0.932 227 K CA -1.230 55.240 56.287 0.304 0.000 0.794 227 K CB 1.401 33.992 32.500 0.152 0.000 1.241 227 K HN 0.410 nan 8.250 nan 0.000 0.428 228 K N 2.469 123.119 120.400 0.416 0.000 2.436 228 K HA 0.017 4.337 4.320 -0.000 0.000 0.282 228 K C -0.338 176.283 176.600 0.035 0.000 1.044 228 K CA 0.350 56.704 56.287 0.111 0.000 1.028 228 K CB 0.175 32.732 32.500 0.094 0.000 0.919 228 K HN 0.641 nan 8.250 nan 0.000 0.474 229 T N 1.616 116.141 114.554 -0.049 0.000 2.701 229 T HA 0.167 4.516 4.350 -0.000 0.000 0.303 229 T C 0.530 175.219 174.700 -0.020 0.000 1.030 229 T CA -0.414 61.681 62.100 -0.009 0.000 1.010 229 T CB 0.439 69.299 68.868 -0.014 0.000 1.007 229 T HN 0.621 nan 8.240 nan 0.000 0.532 230 N N -0.594 118.104 118.700 -0.003 0.000 2.082 230 N HA 0.107 4.847 4.740 -0.000 0.000 0.228 230 N C -0.539 174.971 175.510 -0.001 0.000 1.341 230 N CA -0.251 52.799 53.050 -0.001 0.000 0.873 230 N CB 0.345 38.839 38.487 0.011 0.000 1.137 230 N HN 0.643 nan 8.380 nan 0.000 0.505 231 N N 1.822 120.521 118.700 -0.001 0.000 2.444 231 N HA 0.163 4.903 4.740 -0.000 0.000 0.262 231 N C -0.742 174.766 175.510 -0.003 0.000 0.974 231 N CA -0.002 53.049 53.050 0.001 0.000 0.933 231 N CB 1.072 39.563 38.487 0.007 0.000 1.137 231 N HN -0.082 nan 8.380 nan 0.000 0.498 232 K N 0.000 120.398 120.400 -0.003 0.000 2.780 232 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 232 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 232 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543