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 3koq_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNFVELAKK RYSCRNYQDR KVEKEKLEKV LDVARIAPTG GNRQPQRLIV DATA SEQUENCE IQEKEGINKL SKAANIYDAP LAILVCGDKD KVWTRPFDGK QLTDIDTSIV DATA SEQUENCE TDHXXLQATE LGLASVWVCY FNPDIIREEF SLPDNLEPIN ILLXGYESKI DATA SEQUENCE PESPERHEKT RVPLSEIVSY ETL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 0 G C 0.000 174.910 174.900 0.017 0.000 0.946 0 G CA 0.000 45.110 45.100 0.017 0.000 0.502 3 F N 0.340 120.284 119.950 -0.010 0.000 2.146 3 F HA 0.051 4.574 4.527 -0.008 0.000 0.298 3 F C 2.032 177.823 175.800 -0.015 0.000 1.096 3 F CA 1.761 59.752 58.000 -0.015 0.000 1.275 3 F CB -0.173 38.814 39.000 -0.022 0.000 1.008 3 F HN 0.346 nan 8.300 nan 0.000 0.480 4 V N 0.398 120.293 119.914 -0.031 0.000 2.407 4 V HA -0.285 3.830 4.120 -0.008 0.000 0.248 4 V C 2.098 178.088 176.094 -0.173 0.000 1.055 4 V CA 2.494 64.724 62.300 -0.118 0.000 1.049 4 V CB -0.379 31.439 31.823 -0.009 0.000 0.662 4 V HN 0.450 nan 8.190 nan 0.000 0.455 5 E N -0.495 119.639 120.200 -0.111 0.000 2.077 5 E HA -0.245 4.100 4.350 -0.008 0.000 0.193 5 E C 2.057 178.587 176.600 -0.117 0.000 0.989 5 E CA 1.573 57.924 56.400 -0.082 0.000 0.800 5 E CB -0.236 29.441 29.700 -0.038 0.000 0.746 5 E HN 0.532 nan 8.360 nan 0.000 0.452 6 L N 0.925 122.033 121.223 -0.191 0.000 2.017 6 L HA -0.150 4.186 4.340 -0.008 0.000 0.208 6 L C 2.212 178.923 176.870 -0.265 0.000 1.073 6 L CA 2.096 56.807 54.840 -0.214 0.000 0.745 6 L CB -0.586 41.322 42.059 -0.252 0.000 0.894 6 L HN 0.053 nan 8.230 nan 0.000 0.432 7 A N -0.818 121.721 122.820 -0.469 0.000 1.933 7 A HA -0.227 4.089 4.320 -0.008 0.000 0.218 7 A C 2.332 179.823 177.584 -0.154 0.000 1.175 7 A CA 1.969 53.785 52.037 -0.367 0.000 0.628 7 A CB -0.499 18.205 19.000 -0.494 0.000 0.814 7 A HN 0.528 nan 8.150 nan 0.000 0.444 8 K N -0.446 119.873 120.400 -0.134 0.000 2.103 8 K HA -0.101 4.214 4.320 -0.008 0.000 0.204 8 K C 2.191 178.876 176.600 0.141 0.000 1.052 8 K CA 1.376 57.667 56.287 0.007 0.000 0.945 8 K CB -0.113 32.379 32.500 -0.013 0.000 0.722 8 K HN 0.526 nan 8.250 nan 0.000 0.443 9 K N 1.660 122.096 120.400 0.060 0.000 2.057 9 K HA -0.128 4.187 4.320 -0.008 0.000 0.207 9 K C 0.934 177.642 176.600 0.180 0.000 1.049 9 K CA 0.645 56.993 56.287 0.102 0.000 0.931 9 K CB 0.046 32.577 32.500 0.051 0.000 0.714 9 K HN -0.066 nan 8.250 nan 0.000 0.440 10 R N 0.947 121.506 120.500 0.098 0.000 2.502 10 R HA -0.072 4.263 4.340 -0.008 0.000 0.292 10 R C -1.041 175.358 176.300 0.164 0.000 0.998 10 R CA 0.361 56.503 56.100 0.070 0.000 1.056 10 R CB 0.151 30.462 30.300 0.018 0.000 0.939 10 R HN 0.210 nan 8.270 nan 0.000 0.411 11 Y N -0.493 119.824 120.300 0.028 0.000 2.715 11 Y HA 0.447 4.992 4.550 -0.008 0.000 0.331 11 Y C -1.045 174.870 175.900 0.024 0.000 1.197 11 Y CA -1.274 56.835 58.100 0.015 0.000 1.079 11 Y CB 0.852 39.296 38.460 -0.027 0.000 1.298 11 Y HN 0.309 nan 8.280 nan 0.000 0.477 12 S N 1.339 117.072 115.700 0.056 0.000 2.416 12 S HA 0.305 4.770 4.470 -0.008 0.000 0.287 12 S C -0.690 173.903 174.600 -0.013 0.000 1.139 12 S CA -0.592 57.603 58.200 -0.009 0.000 1.058 12 S CB -0.043 63.199 63.200 0.070 0.000 0.967 12 S HN 0.808 nan 8.310 nan 0.000 0.495 13 C N 5.381 124.553 119.300 -0.215 0.000 2.347 13 C HA 0.518 4.974 4.460 -0.008 0.000 0.353 13 C C 1.019 175.843 174.990 -0.277 0.000 1.273 13 C CA -0.577 58.293 59.018 -0.247 0.000 1.861 13 C CB -0.521 26.923 27.740 -0.494 0.000 2.420 13 C HN 1.002 nan 8.230 nan 0.000 0.542 14 R N 3.282 123.559 120.500 -0.372 0.000 2.629 14 R HA 0.237 4.572 4.340 -0.008 0.000 0.408 14 R C -0.898 175.202 176.300 -0.333 0.000 1.057 14 R CA -0.018 55.761 56.100 -0.535 0.000 1.119 14 R CB 0.007 29.741 30.300 -0.944 0.000 1.403 14 R HN 0.709 nan 8.270 nan 0.000 0.576 15 N N 0.408 118.864 118.700 -0.408 0.000 2.549 15 N HA 0.253 4.988 4.740 -0.008 0.000 0.281 15 N C -1.826 173.465 175.510 -0.366 0.000 1.084 15 N CA -0.435 52.479 53.050 -0.227 0.000 0.862 15 N CB 1.198 39.600 38.487 -0.141 0.000 1.333 15 N HN -0.002 nan 8.380 nan 0.000 0.523 16 Y N 0.612 120.950 120.300 0.064 0.000 2.393 16 Y HA 0.358 4.904 4.550 -0.008 0.000 0.341 16 Y C 0.617 176.568 175.900 0.085 0.000 0.988 16 Y CA -0.795 57.352 58.100 0.078 0.000 1.078 16 Y CB 1.383 39.889 38.460 0.078 0.000 1.203 16 Y HN 0.275 nan 8.280 nan 0.000 0.453 17 Q N 1.210 121.160 119.800 0.248 0.000 2.492 17 Q HA -0.040 4.295 4.340 -0.008 0.000 0.238 17 Q C 0.432 176.542 176.000 0.184 0.000 1.045 17 Q CA -0.178 55.735 55.803 0.183 0.000 0.934 17 Q CB 0.650 29.493 28.738 0.174 0.000 1.276 17 Q HN 0.684 nan 8.270 nan 0.000 0.521 18 D N 0.564 121.038 120.400 0.123 0.000 2.348 18 D HA -0.096 4.540 4.640 -0.008 0.000 0.216 18 D C 0.070 176.432 176.300 0.103 0.000 0.970 18 D CA 0.411 54.471 54.000 0.100 0.000 0.889 18 D CB 0.239 41.080 40.800 0.067 0.000 0.912 18 D HN 0.294 nan 8.370 nan 0.000 0.524 19 R N 1.157 121.732 120.500 0.125 0.000 2.502 19 R HA -0.035 4.300 4.340 -0.008 0.000 0.292 19 R C 0.098 176.518 176.300 0.201 0.000 0.998 19 R CA -0.087 56.091 56.100 0.130 0.000 1.056 19 R CB 0.399 30.753 30.300 0.091 0.000 0.939 19 R HN -0.218 nan 8.270 nan 0.000 0.411 20 K N 2.711 123.196 120.400 0.140 0.000 2.168 20 K HA 0.124 4.439 4.320 -0.008 0.000 0.258 20 K C -0.381 176.339 176.600 0.200 0.000 1.010 20 K CA -0.434 55.929 56.287 0.127 0.000 0.929 20 K CB 0.971 33.514 32.500 0.072 0.000 0.998 20 K HN 0.327 nan 8.250 nan 0.000 0.479 21 V N 2.767 122.752 119.914 0.119 0.000 2.508 21 V HA 0.005 4.121 4.120 -0.008 0.000 0.281 21 V C 0.339 176.486 176.094 0.089 0.000 1.041 21 V CA -0.379 61.981 62.300 0.100 0.000 1.016 21 V CB 0.369 32.183 31.823 -0.015 0.000 0.984 21 V HN 0.554 nan 8.190 nan 0.000 0.478 22 E N 3.318 123.591 120.200 0.122 0.000 2.414 22 E HA 0.023 4.368 4.350 -0.008 0.000 0.263 22 E C 1.104 177.731 176.600 0.045 0.000 1.000 22 E CA 0.080 56.529 56.400 0.080 0.000 0.914 22 E CB 0.433 30.187 29.700 0.090 0.000 0.948 22 E HN 0.575 nan 8.360 nan 0.000 0.444 23 K N 2.355 122.774 120.400 0.031 0.000 2.074 23 K HA -0.291 4.024 4.320 -0.008 0.000 0.209 23 K C 1.074 177.684 176.600 0.016 0.000 1.048 23 K CA 1.711 58.009 56.287 0.017 0.000 0.926 23 K CB 0.146 32.654 32.500 0.014 0.000 0.713 23 K HN 0.389 nan 8.250 nan 0.000 0.444 24 E N 0.630 120.844 120.200 0.023 0.000 2.085 24 E HA -0.160 4.185 4.350 -0.008 0.000 0.194 24 E C 1.811 178.423 176.600 0.021 0.000 0.994 24 E CA 1.463 57.876 56.400 0.021 0.000 0.801 24 E CB 0.040 29.756 29.700 0.026 0.000 0.743 24 E HN 0.305 nan 8.360 nan 0.000 0.453 25 K N -0.067 120.349 120.400 0.027 0.000 2.062 25 K HA -0.058 4.257 4.320 -0.008 0.000 0.205 25 K C 2.098 178.698 176.600 -0.000 0.000 1.051 25 K CA 0.792 57.090 56.287 0.018 0.000 0.941 25 K CB -0.251 32.266 32.500 0.029 0.000 0.719 25 K HN 0.048 nan 8.250 nan 0.000 0.440 26 L N 2.291 123.512 121.223 -0.004 0.000 2.042 26 L HA -0.207 4.128 4.340 -0.008 0.000 0.210 26 L C 1.812 178.674 176.870 -0.014 0.000 1.076 26 L CA 1.869 56.698 54.840 -0.018 0.000 0.749 26 L CB -0.356 41.692 42.059 -0.018 0.000 0.893 26 L HN 0.154 nan 8.230 nan 0.000 0.432 27 E N -0.499 119.698 120.200 -0.005 0.000 2.077 27 E HA -0.249 4.096 4.350 -0.008 0.000 0.193 27 E C 2.152 178.751 176.600 -0.000 0.000 0.989 27 E CA 1.462 57.860 56.400 -0.003 0.000 0.800 27 E CB -0.125 29.576 29.700 0.001 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 K N 0.431 120.833 120.400 0.004 0.000 2.057 28 K HA -0.130 4.185 4.320 -0.008 0.000 0.207 28 K C 2.202 178.806 176.600 0.007 0.000 1.049 28 K CA 1.154 57.446 56.287 0.008 0.000 0.931 28 K CB -0.114 32.394 32.500 0.012 0.000 0.714 28 K HN -0.018 nan 8.250 nan 0.000 0.440 29 V N 2.031 121.944 119.914 -0.003 0.000 2.287 29 V HA -0.257 3.859 4.120 -0.008 0.000 0.248 29 V C 2.245 178.334 176.094 -0.008 0.000 1.053 29 V CA 1.667 63.962 62.300 -0.008 0.000 1.027 29 V CB -0.462 31.344 31.823 -0.029 0.000 0.646 29 V HN 0.288 nan 8.190 nan 0.000 0.447 30 L N -0.281 120.932 121.223 -0.016 0.000 2.083 30 L HA -0.203 4.133 4.340 -0.008 0.000 0.209 30 L C 2.414 179.281 176.870 -0.006 0.000 1.083 30 L CA 1.564 56.393 54.840 -0.019 0.000 0.752 30 L CB -0.854 41.191 42.059 -0.023 0.000 0.899 30 L HN 0.348 nan 8.230 nan 0.000 0.433 31 D N 0.004 120.406 120.400 0.004 0.000 2.158 31 D HA -0.163 4.472 4.640 -0.008 0.000 0.197 31 D C 2.179 178.494 176.300 0.026 0.000 0.995 31 D CA 1.825 55.832 54.000 0.012 0.000 0.846 31 D CB -0.151 40.658 40.800 0.016 0.000 0.941 31 D HN 0.370 nan 8.370 nan 0.000 0.456 32 V N -1.397 118.545 119.914 0.046 0.000 3.041 32 V HA 0.139 4.254 4.120 -0.008 0.000 0.260 32 V C 2.170 178.304 176.094 0.067 0.000 1.105 32 V CA 1.192 63.551 62.300 0.098 0.000 1.125 32 V CB -0.608 31.306 31.823 0.151 0.000 0.730 32 V HN 0.074 nan 8.190 nan 0.000 0.479 33 A N 1.030 123.859 122.820 0.015 0.000 1.969 33 A HA -0.134 4.181 4.320 -0.008 0.000 0.218 33 A C 2.477 180.033 177.584 -0.046 0.000 1.169 33 A CA 1.910 53.929 52.037 -0.030 0.000 0.635 33 A CB -0.509 18.467 19.000 -0.040 0.000 0.810 33 A HN 0.625 nan 8.150 nan 0.000 0.445 34 R N -0.580 119.905 120.500 -0.025 0.000 2.080 34 R HA 0.020 4.356 4.340 -0.008 0.000 0.222 34 R C 1.733 178.018 176.300 -0.025 0.000 1.107 34 R CA 1.029 57.114 56.100 -0.026 0.000 0.980 34 R CB -0.211 30.081 30.300 -0.014 0.000 0.879 34 R HN 0.361 nan 8.270 nan 0.000 0.439 35 I N 2.248 122.817 120.570 -0.002 0.000 2.208 35 I HA -0.113 4.052 4.170 -0.008 0.000 0.245 35 I C 1.302 177.406 176.117 -0.022 0.000 1.097 35 I CA 0.899 62.209 61.300 0.017 0.000 1.363 35 I CB -1.640 36.404 38.000 0.073 0.000 1.051 35 I HN 0.195 nan 8.210 nan 0.000 0.413 36 A N 3.350 126.099 122.820 -0.118 0.000 2.587 36 A HA 0.097 4.412 4.320 -0.008 0.000 0.233 36 A C -1.916 175.552 177.584 -0.192 0.000 1.049 36 A CA -0.383 51.436 52.037 -0.363 0.000 0.754 36 A CB -0.960 17.694 19.000 -0.577 0.000 0.977 36 A HN 0.159 nan 8.150 nan 0.000 0.509 37 P HA 0.419 nan 4.420 nan 0.000 0.281 37 P C -0.424 176.820 177.300 -0.093 0.000 1.249 37 P CA -0.030 63.012 63.100 -0.097 0.000 0.810 37 P CB 1.359 33.019 31.700 -0.066 0.000 1.008 38 T N -2.676 111.838 114.554 -0.068 0.000 2.903 38 T HA 0.601 4.946 4.350 -0.008 0.000 0.299 38 T C 0.253 174.919 174.700 -0.057 0.000 1.093 38 T CA -0.884 61.188 62.100 -0.048 0.000 1.002 38 T CB 1.036 69.886 68.868 -0.030 0.000 1.127 38 T HN 0.433 nan 8.240 nan 0.000 0.488 39 G N -0.395 108.376 108.800 -0.048 0.000 2.272 39 G HA2 0.413 4.369 3.960 -0.008 0.000 0.247 39 G HA3 0.413 4.369 3.960 -0.008 0.000 0.247 39 G C 1.304 176.121 174.900 -0.138 0.000 1.272 39 G CA 0.144 45.170 45.100 -0.122 0.000 0.921 39 G HN 2.134 nan 8.290 nan 0.000 0.495 40 G N 2.333 110.985 108.800 -0.247 0.000 2.166 40 G HA2 -0.341 3.615 3.960 -0.008 0.000 0.260 40 G HA3 -0.341 3.615 3.960 -0.008 0.000 0.260 40 G C 0.848 175.702 174.900 -0.077 0.000 0.986 40 G CA 0.897 45.883 45.100 -0.189 0.000 0.683 40 G HN 1.908 nan 8.290 nan 0.000 0.527 41 N N -1.286 117.373 118.700 -0.069 0.000 2.696 41 N HA -0.220 4.515 4.740 -0.008 0.000 0.249 41 N C 1.682 177.184 175.510 -0.013 0.000 1.090 41 N CA 1.606 54.632 53.050 -0.039 0.000 0.716 41 N CB -0.342 38.123 38.487 -0.036 0.000 1.020 41 N HN 0.645 nan 8.380 nan 0.000 0.548 42 R N 0.406 120.908 120.500 0.005 0.000 2.189 42 R HA 0.019 4.355 4.340 -0.008 0.000 0.218 42 R C 0.254 176.564 176.300 0.018 0.000 1.074 42 R CA 0.943 57.062 56.100 0.031 0.000 0.991 42 R CB -0.269 30.076 30.300 0.075 0.000 0.883 42 R HN 0.655 nan 8.270 nan 0.000 0.457 43 Q N 0.073 119.875 119.800 0.004 0.000 2.447 43 Q HA -0.125 4.210 4.340 -0.008 0.000 0.348 43 Q C -1.843 174.157 176.000 0.001 0.000 1.421 43 Q CA 0.277 56.076 55.803 -0.006 0.000 0.978 43 Q CB -0.724 28.006 28.738 -0.013 0.000 1.191 43 Q HN 0.323 nan 8.270 nan 0.000 0.371 44 P HA -0.116 nan 4.420 nan 0.000 0.255 44 P C -0.057 177.243 177.300 0.001 0.000 1.248 44 P CA 0.512 63.620 63.100 0.013 0.000 0.807 44 P CB 0.272 31.991 31.700 0.031 0.000 1.150 45 Q N 1.336 121.130 119.800 -0.011 0.000 2.332 45 Q HA 0.210 4.545 4.340 -0.008 0.000 0.263 45 Q C -0.632 175.349 176.000 -0.031 0.000 0.979 45 Q CA 0.130 55.919 55.803 -0.024 0.000 0.885 45 Q CB 1.076 29.792 28.738 -0.036 0.000 1.218 45 Q HN -0.098 nan 8.270 nan 0.000 0.405 46 R N 2.924 123.400 120.500 -0.041 0.000 2.483 46 R HA 0.474 4.810 4.340 -0.008 0.000 0.303 46 R C -1.769 174.485 176.300 -0.077 0.000 0.987 46 R CA -0.529 55.541 56.100 -0.049 0.000 0.881 46 R CB 0.809 31.087 30.300 -0.038 0.000 1.177 46 R HN 0.585 nan 8.270 nan 0.000 0.451 47 L N 5.555 126.729 121.223 -0.081 0.000 2.317 47 L HA 0.584 4.920 4.340 -0.008 0.000 0.281 47 L C -0.373 176.428 176.870 -0.115 0.000 1.024 47 L CA -0.449 54.325 54.840 -0.110 0.000 0.810 47 L CB 1.703 43.703 42.059 -0.098 0.000 1.240 47 L HN 0.607 nan 8.230 nan 0.000 0.427 48 I N 3.202 123.675 120.570 -0.163 0.000 2.382 48 I HA 0.330 4.495 4.170 -0.008 0.000 0.285 48 I C -0.553 175.471 176.117 -0.156 0.000 1.007 48 I CA -0.864 60.341 61.300 -0.157 0.000 1.142 48 I CB 1.752 39.614 38.000 -0.229 0.000 1.289 48 I HN 0.140 nan 8.210 nan 0.000 0.453 49 V N 7.690 127.545 119.914 -0.098 0.000 2.455 49 V HA 0.283 4.398 4.120 -0.008 0.000 0.273 49 V C 0.202 176.259 176.094 -0.061 0.000 1.045 49 V CA 0.072 62.321 62.300 -0.085 0.000 0.976 49 V CB 1.049 32.837 31.823 -0.059 0.000 0.993 49 V HN 0.481 nan 8.190 nan 0.000 0.475 50 I N 5.711 126.239 120.570 -0.070 0.000 2.448 50 I HA 0.349 4.514 4.170 -0.008 0.000 0.281 50 I C 0.430 176.526 176.117 -0.035 0.000 1.027 50 I CA -0.053 61.228 61.300 -0.032 0.000 1.111 50 I CB 1.417 39.400 38.000 -0.028 0.000 1.236 50 I HN 0.788 nan 8.210 nan 0.000 0.452 51 Q N 3.787 123.577 119.800 -0.017 0.000 2.064 51 Q HA 0.430 4.766 4.340 -0.008 0.000 0.213 51 Q C -0.474 175.522 176.000 -0.006 0.000 0.779 51 Q CA -0.418 55.373 55.803 -0.020 0.000 1.032 51 Q CB 1.005 29.731 28.738 -0.021 0.000 1.203 51 Q HN 0.560 nan 8.270 nan 0.000 0.457 52 E N 0.791 120.993 120.200 0.003 0.000 2.339 52 E HA 0.263 4.608 4.350 -0.008 0.000 0.262 52 E C -0.297 176.305 176.600 0.005 0.000 0.934 52 E CA -0.665 55.738 56.400 0.004 0.000 0.802 52 E CB 2.088 31.791 29.700 0.006 0.000 1.275 52 E HN 0.033 nan 8.360 nan 0.000 0.427 53 K N 0.975 121.375 120.400 -0.000 0.000 2.026 53 K HA -0.175 4.140 4.320 -0.008 0.000 0.208 53 K C 1.486 178.080 176.600 -0.010 0.000 1.048 53 K CA 1.456 57.741 56.287 -0.004 0.000 0.929 53 K CB 0.171 32.668 32.500 -0.005 0.000 0.713 53 K HN 0.392 nan 8.250 nan 0.000 0.439 54 E N -0.329 119.859 120.200 -0.019 0.000 2.077 54 E HA -0.148 4.197 4.350 -0.008 0.000 0.193 54 E C 2.012 178.581 176.600 -0.052 0.000 0.989 54 E CA 1.414 57.788 56.400 -0.043 0.000 0.800 54 E CB -0.191 29.475 29.700 -0.056 0.000 0.746 54 E HN 0.577 nan 8.360 nan 0.000 0.452 55 G N 1.328 110.127 108.800 -0.002 0.000 2.403 55 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.216 55 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.216 55 G C 1.613 176.584 174.900 0.117 0.000 1.154 55 G CA 0.134 45.289 45.100 0.092 0.000 0.784 55 G HN 0.104 nan 8.290 nan 0.000 0.538 56 I N 1.738 122.337 120.570 0.048 0.000 2.226 56 I HA -0.123 4.042 4.170 -0.008 0.000 0.245 56 I C 2.291 178.418 176.117 0.017 0.000 1.100 56 I CA 1.018 62.333 61.300 0.024 0.000 1.374 56 I CB -0.950 37.050 38.000 -0.001 0.000 1.057 56 I HN 0.099 nan 8.210 nan 0.000 0.413 57 N N 1.237 119.937 118.700 0.000 0.000 2.166 57 N HA -0.166 4.570 4.740 -0.008 0.000 0.186 57 N C 1.783 177.283 175.510 -0.017 0.000 1.019 57 N CA 1.125 54.167 53.050 -0.012 0.000 0.856 57 N CB -0.234 38.237 38.487 -0.027 0.000 0.993 57 N HN 0.394 nan 8.380 nan 0.000 0.426 58 K N 0.580 120.956 120.400 -0.040 0.000 2.026 58 K HA -0.009 4.306 4.320 -0.008 0.000 0.208 58 K C 2.067 178.709 176.600 0.070 0.000 1.048 58 K CA 0.764 57.003 56.287 -0.079 0.000 0.929 58 K CB -0.233 32.038 32.500 -0.381 0.000 0.713 58 K HN 0.121 nan 8.250 nan 0.000 0.439 59 L N 0.786 122.105 121.223 0.160 0.000 2.079 59 L HA -0.207 4.128 4.340 -0.008 0.000 0.210 59 L C 2.277 179.173 176.870 0.043 0.000 1.081 59 L CA 1.099 56.007 54.840 0.112 0.000 0.752 59 L CB -0.378 41.710 42.059 0.048 0.000 0.896 59 L HN 0.143 nan 8.230 nan 0.000 0.433 60 S N -0.450 115.264 115.700 0.023 0.000 2.442 60 S HA -0.155 4.310 4.470 -0.008 0.000 0.236 60 S C 1.814 176.425 174.600 0.018 0.000 1.007 60 S CA 1.030 59.233 58.200 0.005 0.000 0.965 60 S CB -0.114 63.084 63.200 -0.003 0.000 0.773 60 S HN 0.387 nan 8.310 nan 0.000 0.504 61 K N 0.999 121.413 120.400 0.024 0.000 2.211 61 K HA 0.087 4.402 4.320 -0.008 0.000 0.203 61 K C 1.952 178.584 176.600 0.054 0.000 1.050 61 K CA 1.064 57.368 56.287 0.028 0.000 0.945 61 K CB -0.089 32.419 32.500 0.013 0.000 0.732 61 K HN 0.351 nan 8.250 nan 0.000 0.451 62 A N 0.358 123.222 122.820 0.074 0.000 2.167 62 A HA 0.460 4.776 4.320 -0.008 0.000 0.208 62 A C 0.550 178.226 177.584 0.154 0.000 1.198 62 A CA 0.386 52.494 52.037 0.118 0.000 0.863 62 A CB 0.547 19.628 19.000 0.134 0.000 0.904 62 A HN 0.196 nan 8.150 nan 0.000 0.484 63 A N -0.593 122.292 122.820 0.108 0.000 2.610 63 A HA 0.571 4.886 4.320 -0.008 0.000 0.291 63 A C -1.484 176.098 177.584 -0.004 0.000 1.086 63 A CA -0.612 51.492 52.037 0.113 0.000 0.677 63 A CB 0.517 19.604 19.000 0.145 0.000 1.278 63 A HN 0.043 nan 8.150 nan 0.000 0.414 64 N N 0.996 119.642 118.700 -0.091 0.000 2.420 64 N HA 0.326 5.062 4.740 -0.008 0.000 0.249 64 N C 0.290 175.482 175.510 -0.531 0.000 1.033 64 N CA -0.339 52.530 53.050 -0.301 0.000 0.944 64 N CB 0.520 38.775 38.487 -0.386 0.000 1.113 64 N HN 0.680 nan 8.380 nan 0.000 0.502 65 I N 0.946 121.312 120.570 -0.340 0.000 3.891 65 I HA 0.261 4.427 4.170 -0.008 0.000 0.331 65 I C -0.510 175.561 176.117 -0.077 0.000 1.406 65 I CA -0.487 60.672 61.300 -0.236 0.000 1.139 65 I CB -0.368 37.566 38.000 -0.110 0.000 1.056 65 I HN 0.218 nan 8.210 nan 0.000 0.399 66 Y N 1.103 121.453 120.300 0.083 0.000 3.491 66 Y HA -0.295 4.250 4.550 -0.008 0.000 0.215 66 Y C 0.542 176.530 175.900 0.147 0.000 1.219 66 Y CA 0.800 58.985 58.100 0.142 0.000 1.485 66 Y CB -2.965 35.646 38.460 0.252 0.000 1.450 66 Y HN 0.633 nan 8.280 nan 0.000 0.603 67 D N -2.800 117.692 120.400 0.154 0.000 2.882 67 D HA -0.189 4.446 4.640 -0.008 0.000 0.229 67 D C 0.757 177.078 176.300 0.035 0.000 1.167 67 D CA 1.134 55.194 54.000 0.100 0.000 0.759 67 D CB -0.956 39.926 40.800 0.136 0.000 1.088 67 D HN 0.792 nan 8.370 nan 0.000 0.425 68 A N 0.835 123.572 122.820 -0.138 0.000 2.498 68 A HA 0.294 4.609 4.320 -0.008 0.000 0.239 68 A C -0.462 176.976 177.584 -0.244 0.000 1.068 68 A CA -0.483 51.242 52.037 -0.519 0.000 0.766 68 A CB 0.491 19.017 19.000 -0.789 0.000 1.003 68 A HN 0.006 nan 8.150 nan 0.000 0.497 69 P HA 0.075 nan 4.420 nan 0.000 0.240 69 P C -0.057 177.188 177.300 -0.091 0.000 1.190 69 P CA 0.566 63.619 63.100 -0.079 0.000 0.781 69 P CB 0.280 31.976 31.700 -0.006 0.000 0.931 70 L N -0.148 120.985 121.223 -0.150 0.000 2.422 70 L HA 0.768 5.103 4.340 -0.008 0.000 0.264 70 L C -1.741 175.033 176.870 -0.160 0.000 0.984 70 L CA -0.950 53.813 54.840 -0.127 0.000 0.819 70 L CB 2.042 44.033 42.059 -0.113 0.000 1.330 70 L HN -0.154 nan 8.230 nan 0.000 0.410 71 A N 5.302 128.041 122.820 -0.136 0.000 2.486 71 A HA 0.814 5.130 4.320 -0.008 0.000 0.300 71 A C -1.417 176.071 177.584 -0.160 0.000 1.048 71 A CA -0.490 51.455 52.037 -0.155 0.000 0.696 71 A CB 1.610 20.521 19.000 -0.148 0.000 1.278 71 A HN 0.584 nan 8.150 nan 0.000 0.405 72 I N 2.201 122.658 120.570 -0.187 0.000 2.418 72 I HA 0.290 4.455 4.170 -0.008 0.000 0.287 72 I C -0.887 175.075 176.117 -0.257 0.000 1.008 72 I CA -0.762 60.417 61.300 -0.201 0.000 1.104 72 I CB 1.791 39.685 38.000 -0.175 0.000 1.264 72 I HN 0.581 nan 8.210 nan 0.000 0.438 73 L N 8.833 129.874 121.223 -0.304 0.000 2.278 73 L HA 0.384 4.719 4.340 -0.008 0.000 0.287 73 L C -0.495 176.208 176.870 -0.279 0.000 1.072 73 L CA -0.013 54.607 54.840 -0.367 0.000 0.819 73 L CB 1.056 42.793 42.059 -0.537 0.000 1.176 73 L HN 0.318 nan 8.230 nan 0.000 0.435 74 V N 5.481 125.251 119.914 -0.239 0.000 2.333 74 V HA 0.355 4.470 4.120 -0.008 0.000 0.274 74 V C 0.104 176.132 176.094 -0.110 0.000 1.028 74 V CA -0.533 61.667 62.300 -0.166 0.000 0.851 74 V CB 0.613 32.334 31.823 -0.170 0.000 1.000 74 V HN 0.883 nan 8.190 nan 0.000 0.456 75 C N 3.394 122.639 119.300 -0.093 0.000 2.401 75 C HA 0.922 5.377 4.460 -0.008 0.000 0.356 75 C C 0.959 175.937 174.990 -0.020 0.000 1.192 75 C CA -0.616 58.374 59.018 -0.047 0.000 2.028 75 C CB 1.400 29.106 27.740 -0.057 0.000 2.344 75 C HN 1.003 nan 8.230 nan 0.000 0.525 76 G N 0.441 109.244 108.800 0.006 0.000 2.530 76 G HA2 0.506 4.461 3.960 -0.008 0.000 0.316 76 G HA3 0.506 4.461 3.960 -0.008 0.000 0.316 76 G C -1.551 173.357 174.900 0.015 0.000 1.298 76 G CA 0.021 45.130 45.100 0.015 0.000 0.948 76 G HN 0.709 nan 8.290 nan 0.000 0.486 77 D N 1.700 122.107 120.400 0.012 0.000 2.396 77 D HA 0.111 4.747 4.640 -0.008 0.000 0.225 77 D C 1.470 177.781 176.300 0.017 0.000 1.121 77 D CA -0.583 53.424 54.000 0.011 0.000 0.853 77 D CB 1.295 42.099 40.800 0.007 0.000 1.043 77 D HN 0.533 nan 8.370 nan 0.000 0.500 78 K N 2.270 122.679 120.400 0.014 0.000 2.439 78 K HA -0.060 4.256 4.320 -0.008 0.000 0.197 78 K C 0.182 176.785 176.600 0.005 0.000 1.041 78 K CA 0.584 56.878 56.287 0.011 0.000 0.970 78 K CB 0.362 32.866 32.500 0.007 0.000 0.773 78 K HN 0.098 nan 8.250 nan 0.000 0.479 79 D N 1.351 121.755 120.400 0.006 0.000 2.347 79 D HA 0.003 4.638 4.640 -0.008 0.000 0.213 79 D C 1.141 177.447 176.300 0.010 0.000 0.985 79 D CA 0.803 54.805 54.000 0.003 0.000 0.879 79 D CB 0.381 41.182 40.800 0.002 0.000 0.919 79 D HN 0.353 nan 8.370 nan 0.000 0.526 80 K N -0.349 120.063 120.400 0.019 0.000 2.367 80 K HA 0.127 4.442 4.320 -0.008 0.000 0.198 80 K C 0.638 177.271 176.600 0.055 0.000 1.132 80 K CA -0.127 56.178 56.287 0.031 0.000 0.941 80 K CB 1.011 33.526 32.500 0.026 0.000 1.052 80 K HN -0.113 nan 8.250 nan 0.000 0.507 81 V N 1.872 121.820 119.914 0.057 0.000 2.901 81 V HA -0.103 4.013 4.120 -0.008 0.000 0.307 81 V C -0.575 175.601 176.094 0.136 0.000 1.084 81 V CA -0.042 62.316 62.300 0.096 0.000 1.184 81 V CB 0.312 32.182 31.823 0.077 0.000 0.941 81 V HN 0.256 nan 8.190 nan 0.000 0.493 82 W N 5.432 126.729 121.300 -0.005 0.000 2.181 82 W HA 0.371 5.030 4.660 -0.001 0.000 0.335 82 W C 0.128 176.643 176.519 -0.006 0.000 1.310 82 W CA 0.030 57.370 57.345 -0.008 0.000 1.226 82 W CB 0.582 30.038 29.460 -0.006 0.000 1.155 82 W HN 0.613 nan 8.180 nan 0.000 0.565 83 T N 7.047 121.159 114.554 -0.736 0.000 2.807 83 T HA 0.294 4.640 4.350 -0.008 0.000 0.279 83 T C -0.528 173.335 174.700 -1.395 0.000 0.993 83 T CA -0.826 60.836 62.100 -0.731 0.000 0.970 83 T CB 1.106 69.716 68.868 -0.430 0.000 0.950 83 T HN 0.408 nan 8.240 nan 0.000 0.441 84 R N 4.468 124.357 120.500 -1.017 0.000 2.347 84 R HA 0.213 4.549 4.340 -0.008 0.000 0.304 84 R C -1.463 174.538 176.300 -0.498 0.000 1.072 84 R CA -1.700 53.878 56.100 -0.869 0.000 0.980 84 R CB 0.606 30.811 30.300 -0.158 0.000 0.986 84 R HN 0.308 nan 8.270 nan 0.000 0.448 85 P HA -0.142 nan 4.420 nan 0.000 0.219 85 P C 0.563 177.676 177.300 -0.311 0.000 1.150 85 P CA 1.258 64.099 63.100 -0.432 0.000 0.814 85 P CB 0.028 31.431 31.700 -0.495 0.000 0.787 86 F N 2.053 121.973 119.950 -0.051 0.000 2.134 86 F HA -0.119 4.404 4.527 -0.007 0.000 0.299 86 F C 1.778 177.558 175.800 -0.033 0.000 1.097 86 F CA 1.897 59.883 58.000 -0.022 0.000 1.264 86 F CB -0.938 38.066 39.000 0.007 0.000 1.001 86 F HN 0.095 nan 8.300 nan 0.000 0.479 87 D N -3.096 117.385 120.400 0.134 0.000 2.525 87 D HA 0.203 4.838 4.640 -0.008 0.000 0.231 87 D C 1.578 177.878 176.300 0.000 0.000 1.216 87 D CA 0.685 54.725 54.000 0.068 0.000 0.813 87 D CB -0.093 40.757 40.800 0.083 0.000 1.108 87 D HN 0.269 nan 8.370 nan 0.000 0.524 88 G N 1.439 110.205 108.800 -0.057 0.000 2.148 88 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.254 88 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.254 88 G C 0.201 175.049 174.900 -0.087 0.000 0.981 88 G CA 0.357 45.398 45.100 -0.099 0.000 0.670 88 G HN 0.616 nan 8.290 nan 0.000 0.528 89 K N 0.783 121.152 120.400 -0.051 0.000 2.484 89 K HA 0.283 4.598 4.320 -0.008 0.000 0.280 89 K C 0.569 177.149 176.600 -0.033 0.000 1.013 89 K CA 0.326 56.608 56.287 -0.009 0.000 1.029 89 K CB 0.161 32.693 32.500 0.053 0.000 0.902 89 K HN 0.469 nan 8.250 nan 0.000 0.481 90 Q N 3.873 123.674 119.800 0.001 0.000 2.274 90 Q HA 0.206 4.542 4.340 -0.008 0.000 0.260 90 Q C 0.272 176.327 176.000 0.092 0.000 0.974 90 Q CA -0.582 55.233 55.803 0.020 0.000 0.876 90 Q CB 1.526 30.265 28.738 0.001 0.000 1.297 90 Q HN 0.636 nan 8.270 nan 0.000 0.446 91 L N 1.598 122.912 121.223 0.152 0.000 2.660 91 L HA 0.010 4.345 4.340 -0.008 0.000 0.238 91 L C 1.352 178.286 176.870 0.107 0.000 1.161 91 L CA 0.160 55.095 54.840 0.158 0.000 0.937 91 L CB -0.514 41.672 42.059 0.212 0.000 1.122 91 L HN 0.759 nan 8.230 nan 0.000 0.435 92 T N -0.731 113.874 114.554 0.085 0.000 2.684 92 T HA -0.181 4.164 4.350 -0.008 0.000 0.267 92 T C 1.333 176.079 174.700 0.077 0.000 1.036 92 T CA 1.646 63.788 62.100 0.070 0.000 1.148 92 T CB -0.072 68.829 68.868 0.055 0.000 0.863 92 T HN 0.345 nan 8.240 nan 0.000 0.436 93 D N 0.543 120.993 120.400 0.083 0.000 2.183 93 D HA 0.095 4.731 4.640 -0.008 0.000 0.203 93 D C 2.046 178.414 176.300 0.113 0.000 0.969 93 D CA 0.455 54.516 54.000 0.102 0.000 0.842 93 D CB -0.279 40.575 40.800 0.091 0.000 0.957 93 D HN 0.370 nan 8.370 nan 0.000 0.484 94 I N 0.915 121.543 120.570 0.096 0.000 2.162 94 I HA -0.212 3.953 4.170 -0.008 0.000 0.238 94 I C 1.884 178.051 176.117 0.085 0.000 1.076 94 I CA 0.982 62.336 61.300 0.091 0.000 1.353 94 I CB -0.125 37.923 38.000 0.081 0.000 1.063 94 I HN -0.151 nan 8.210 nan 0.000 0.408 95 D N 0.773 121.214 120.400 0.068 0.000 2.106 95 D HA -0.191 4.444 4.640 -0.008 0.000 0.191 95 D C 2.297 178.619 176.300 0.037 0.000 0.997 95 D CA 2.359 56.383 54.000 0.040 0.000 0.834 95 D CB -0.553 40.269 40.800 0.038 0.000 0.956 95 D HN 0.406 nan 8.370 nan 0.000 0.448 96 T N -1.908 112.680 114.554 0.056 0.000 2.915 96 T HA -0.044 4.301 4.350 -0.008 0.000 0.269 96 T C 2.113 176.865 174.700 0.086 0.000 1.071 96 T CA 1.287 63.413 62.100 0.044 0.000 1.132 96 T CB -0.226 68.671 68.868 0.048 0.000 0.878 96 T HN -0.090 nan 8.240 nan 0.000 0.479 97 S N 1.249 117.058 115.700 0.183 0.000 2.395 97 S HA 0.197 4.663 4.470 -0.008 0.000 0.225 97 S C 1.935 176.721 174.600 0.310 0.000 1.027 97 S CA 0.599 59.023 58.200 0.373 0.000 0.965 97 S CB -0.404 63.033 63.200 0.394 0.000 0.812 97 S HN 0.470 nan 8.310 nan 0.000 0.482 98 I N 1.210 121.878 120.570 0.163 0.000 2.163 98 I HA -0.171 3.994 4.170 -0.008 0.000 0.243 98 I C 2.204 178.350 176.117 0.048 0.000 1.085 98 I CA 0.947 62.314 61.300 0.111 0.000 1.347 98 I CB -0.490 37.512 38.000 0.002 0.000 1.044 98 I HN 0.133 nan 8.210 nan 0.000 0.408 99 V N 0.528 120.427 119.914 -0.025 0.000 2.287 99 V HA -0.307 3.808 4.120 -0.008 0.000 0.248 99 V C 2.504 178.586 176.094 -0.020 0.000 1.053 99 V CA 2.606 64.865 62.300 -0.069 0.000 1.027 99 V CB -0.924 30.855 31.823 -0.073 0.000 0.646 99 V HN 0.492 nan 8.190 nan 0.000 0.447 100 T N -0.690 113.826 114.554 -0.063 0.000 2.788 100 T HA -0.214 4.132 4.350 -0.008 0.000 0.268 100 T C 1.694 176.338 174.700 -0.094 0.000 1.044 100 T CA 1.774 63.708 62.100 -0.277 0.000 1.139 100 T CB -0.343 68.068 68.868 -0.762 0.000 0.867 100 T HN 0.582 nan 8.240 nan 0.000 0.454 101 D N 0.056 120.592 120.400 0.227 0.000 2.097 101 D HA -0.066 4.570 4.640 -0.008 0.000 0.197 101 D C 0.978 177.449 176.300 0.285 0.000 0.984 101 D CA 0.842 55.087 54.000 0.409 0.000 0.826 101 D CB -0.149 40.921 40.800 0.451 0.000 0.973 101 D HN 0.381 nan 8.370 nan 0.000 0.460 106 Q N 1.819 121.635 119.800 0.026 0.000 2.079 106 Q HA -0.016 4.320 4.340 -0.008 0.000 0.200 106 Q C 2.087 178.087 176.000 0.001 0.000 0.974 106 Q CA 2.508 58.321 55.803 0.017 0.000 0.840 106 Q CB -0.147 28.606 28.738 0.024 0.000 0.898 106 Q HN 0.473 nan 8.270 nan 0.000 0.430 107 A N -0.634 122.179 122.820 -0.011 0.000 1.908 107 A HA -0.212 4.103 4.320 -0.008 0.000 0.218 107 A C 2.301 179.863 177.584 -0.037 0.000 1.181 107 A CA 2.118 54.134 52.037 -0.036 0.000 0.627 107 A CB -1.132 17.835 19.000 -0.054 0.000 0.818 107 A HN 0.515 nan 8.150 nan 0.000 0.445 108 T N -0.648 113.890 114.554 -0.027 0.000 2.746 108 T HA -0.142 4.203 4.350 -0.008 0.000 0.267 108 T C 1.822 176.518 174.700 -0.007 0.000 1.039 108 T CA 1.431 63.515 62.100 -0.025 0.000 1.142 108 T CB -0.227 68.625 68.868 -0.026 0.000 0.866 108 T HN 0.711 nan 8.240 nan 0.000 0.444 109 E N 0.689 120.888 120.200 -0.003 0.000 2.204 109 E HA -0.073 4.273 4.350 -0.008 0.000 0.195 109 E C 1.396 178.007 176.600 0.019 0.000 0.990 109 E CA 0.721 57.126 56.400 0.008 0.000 0.821 109 E CB -0.127 29.581 29.700 0.013 0.000 0.750 109 E HN 0.465 nan 8.360 nan 0.000 0.477 110 L N -0.575 120.657 121.223 0.015 0.000 2.629 110 L HA 0.251 4.586 4.340 -0.008 0.000 0.230 110 L C 1.293 178.194 176.870 0.051 0.000 1.151 110 L CA 0.336 55.194 54.840 0.029 0.000 0.924 110 L CB 0.330 42.399 42.059 0.017 0.000 1.137 110 L HN 0.341 nan 8.230 nan 0.000 0.457 111 G N 0.385 109.212 108.800 0.046 0.000 2.159 111 G HA2 -0.269 3.687 3.960 -0.008 0.000 0.256 111 G HA3 -0.269 3.687 3.960 -0.008 0.000 0.256 111 G C 0.194 175.110 174.900 0.027 0.000 0.977 111 G CA -0.201 44.951 45.100 0.087 0.000 0.652 111 G HN 0.242 nan 8.290 nan 0.000 0.531 112 L N 0.817 121.983 121.223 -0.096 0.000 2.350 112 L HA 0.674 5.009 4.340 -0.008 0.000 0.275 112 L C 1.095 177.878 176.870 -0.145 0.000 1.099 112 L CA -0.272 54.416 54.840 -0.253 0.000 0.808 112 L CB 1.330 43.239 42.059 -0.250 0.000 1.149 112 L HN 0.306 nan 8.230 nan 0.000 0.442 113 A N 2.600 125.339 122.820 -0.135 0.000 2.304 113 A HA 0.703 5.018 4.320 -0.008 0.000 0.271 113 A C 0.023 177.599 177.584 -0.013 0.000 1.091 113 A CA -0.133 51.825 52.037 -0.132 0.000 0.812 113 A CB 0.811 19.728 19.000 -0.139 0.000 1.056 113 A HN 0.773 nan 8.150 nan 0.000 0.489 114 S N -0.921 114.737 115.700 -0.071 0.000 2.588 114 S HA 0.678 5.144 4.470 -0.008 0.000 0.269 114 S C -1.277 173.364 174.600 0.068 0.000 1.157 114 S CA -0.346 57.883 58.200 0.048 0.000 0.824 114 S CB 1.242 64.433 63.200 -0.014 0.000 1.126 114 S HN 2.022 nan 8.310 nan 0.000 0.464 115 V N 1.920 121.929 119.914 0.158 0.000 2.851 115 V HA 0.580 4.696 4.120 -0.008 0.000 0.307 115 V C -1.685 174.555 176.094 0.243 0.000 1.129 115 V CA -0.500 61.920 62.300 0.201 0.000 0.932 115 V CB 1.802 33.772 31.823 0.245 0.000 1.024 115 V HN 1.018 nan 8.190 nan 0.000 0.426 116 W N 6.584 127.935 121.300 0.084 0.000 2.287 116 W HA 0.634 5.289 4.660 -0.009 0.000 0.313 116 W C -1.185 175.415 176.519 0.134 0.000 1.267 116 W CA -0.275 57.126 57.345 0.092 0.000 1.201 116 W CB 1.545 31.053 29.460 0.080 0.000 1.196 116 W HN 0.441 nan 8.180 nan 0.000 0.536 117 V N 7.408 127.591 119.914 0.448 0.000 2.443 117 V HA 0.151 4.266 4.120 -0.008 0.000 0.293 117 V C 0.103 176.523 176.094 0.544 0.000 1.021 117 V CA -0.498 62.059 62.300 0.429 0.000 0.848 117 V CB 1.159 33.152 31.823 0.283 0.000 0.998 117 V HN 0.725 nan 8.190 nan 0.000 0.424 118 C N 3.321 122.911 119.300 0.483 0.000 3.183 118 C HA 0.201 4.656 4.460 -0.008 0.000 0.285 118 C C 0.865 175.862 174.990 0.011 0.000 1.313 118 C CA -0.411 58.777 59.018 0.283 0.000 1.711 118 C CB -0.673 27.176 27.740 0.183 0.000 2.135 118 C HN 0.807 nan 8.230 nan 0.000 0.651 119 Y N 3.579 123.938 120.300 0.097 0.000 2.667 119 Y HA 0.459 5.005 4.550 -0.007 0.000 0.340 119 Y C -0.080 175.887 175.900 0.112 0.000 1.303 119 Y CA -1.045 57.074 58.100 0.031 0.000 1.769 119 Y CB -0.903 37.597 38.460 0.068 0.000 1.804 119 Y HN 0.397 nan 8.280 nan 0.000 0.451 120 F N 0.352 120.300 119.950 -0.004 0.000 2.629 120 F HA 0.472 4.994 4.527 -0.008 0.000 0.316 120 F C -1.062 174.704 175.800 -0.057 0.000 1.081 120 F CA -1.669 56.334 58.000 0.005 0.000 0.954 120 F CB 0.963 39.982 39.000 0.032 0.000 1.337 120 F HN -0.004 nan 8.300 nan 0.000 0.474 121 N N 3.352 122.195 118.700 0.238 0.000 2.437 121 N HA 0.290 5.025 4.740 -0.008 0.000 0.243 121 N C -1.892 173.786 175.510 0.280 0.000 1.041 121 N CA -2.433 50.693 53.050 0.127 0.000 0.940 121 N CB 1.267 39.806 38.487 0.088 0.000 1.133 121 N HN 0.451 nan 8.380 nan 0.000 0.506 122 P HA -0.036 nan 4.420 nan 0.000 0.221 122 P C 0.322 177.728 177.300 0.178 0.000 1.150 122 P CA 0.811 64.103 63.100 0.319 0.000 0.800 122 P CB 0.664 32.467 31.700 0.172 0.000 0.787 123 D N 0.151 120.616 120.400 0.108 0.000 2.117 123 D HA -0.072 4.563 4.640 -0.008 0.000 0.198 123 D C 2.141 178.490 176.300 0.081 0.000 0.982 123 D CA 0.880 54.925 54.000 0.075 0.000 0.828 123 D CB -0.686 40.141 40.800 0.045 0.000 0.967 123 D HN 0.216 nan 8.370 nan 0.000 0.464 124 I N 0.741 121.366 120.570 0.092 0.000 2.226 124 I HA -0.215 3.951 4.170 -0.008 0.000 0.245 124 I C 2.169 178.355 176.117 0.114 0.000 1.100 124 I CA 0.504 61.854 61.300 0.083 0.000 1.374 124 I CB -0.081 37.968 38.000 0.081 0.000 1.057 124 I HN -0.005 nan 8.210 nan 0.000 0.413 125 I N 0.816 121.478 120.570 0.154 0.000 2.226 125 I HA -0.261 3.904 4.170 -0.008 0.000 0.245 125 I C 2.674 178.919 176.117 0.215 0.000 1.100 125 I CA 1.640 63.056 61.300 0.194 0.000 1.374 125 I CB -1.173 36.853 38.000 0.044 0.000 1.057 125 I HN 0.275 nan 8.210 nan 0.000 0.413 126 R N 0.358 120.941 120.500 0.137 0.000 2.091 126 R HA -0.215 4.120 4.340 -0.008 0.000 0.238 126 R C 2.222 178.577 176.300 0.091 0.000 1.136 126 R CA 1.652 57.816 56.100 0.108 0.000 0.959 126 R CB -0.305 30.042 30.300 0.078 0.000 0.856 126 R HN 0.469 nan 8.270 nan 0.000 0.437 127 E N 0.624 120.864 120.200 0.066 0.000 2.028 127 E HA -0.184 4.162 4.350 -0.008 0.000 0.191 127 E C 1.732 178.326 176.600 -0.011 0.000 0.988 127 E CA 1.010 57.425 56.400 0.025 0.000 0.799 127 E CB 0.215 29.924 29.700 0.014 0.000 0.755 127 E HN 0.189 nan 8.360 nan 0.000 0.447 128 E N -0.184 119.998 120.200 -0.031 0.000 2.110 128 E HA -0.156 4.189 4.350 -0.008 0.000 0.193 128 E C 1.537 177.892 176.600 -0.408 0.000 0.988 128 E CA 0.932 57.202 56.400 -0.218 0.000 0.804 128 E CB -0.148 29.380 29.700 -0.287 0.000 0.745 128 E HN 0.356 nan 8.360 nan 0.000 0.458 129 F N 0.593 120.524 119.950 -0.031 0.000 2.693 129 F HA 0.151 4.673 4.527 -0.008 0.000 0.303 129 F C 0.631 176.416 175.800 -0.026 0.000 1.097 129 F CA -0.101 57.878 58.000 -0.035 0.000 1.330 129 F CB 0.130 39.100 39.000 -0.050 0.000 1.067 129 F HN -0.296 nan 8.300 nan 0.000 0.565 130 S N 1.452 117.195 115.700 0.072 0.000 3.550 130 S HA -0.206 4.259 4.470 -0.008 0.000 0.372 130 S C 0.209 174.848 174.600 0.065 0.000 0.966 130 S CA -0.031 58.197 58.200 0.047 0.000 1.229 130 S CB -1.828 61.383 63.200 0.018 0.000 0.917 130 S HN 0.254 nan 8.310 nan 0.000 0.496 131 L N 2.145 123.418 121.223 0.082 0.000 2.410 131 L HA 0.271 4.607 4.340 -0.008 0.000 0.273 131 L C -1.063 175.830 176.870 0.038 0.000 1.152 131 L CA -1.642 53.234 54.840 0.060 0.000 0.855 131 L CB 0.016 42.110 42.059 0.058 0.000 1.129 131 L HN 0.135 nan 8.230 nan 0.000 0.463 132 P HA 0.052 nan 4.420 nan 0.000 0.273 132 P C -0.287 177.024 177.300 0.019 0.000 1.250 132 P CA -0.412 62.699 63.100 0.019 0.000 0.793 132 P CB 0.918 32.627 31.700 0.014 0.000 1.011 133 D N 0.009 120.418 120.400 0.015 0.000 2.218 133 D HA -0.135 4.500 4.640 -0.008 0.000 0.204 133 D C 1.538 177.845 176.300 0.013 0.000 0.976 133 D CA 1.108 55.117 54.000 0.014 0.000 0.853 133 D CB -0.458 40.347 40.800 0.009 0.000 0.939 133 D HN 0.513 nan 8.370 nan 0.000 0.481 134 N N 0.479 119.185 118.700 0.010 0.000 2.494 134 N HA -0.103 4.632 4.740 -0.008 0.000 0.182 134 N C 0.405 175.922 175.510 0.011 0.000 1.076 134 N CA 0.202 53.257 53.050 0.009 0.000 0.908 134 N CB 0.195 38.686 38.487 0.006 0.000 0.967 134 N HN 0.212 nan 8.380 nan 0.000 0.449 135 L N 0.996 122.227 121.223 0.013 0.000 2.296 135 L HA 0.358 4.694 4.340 -0.008 0.000 0.286 135 L C -0.060 176.823 176.870 0.020 0.000 1.023 135 L CA -0.499 54.347 54.840 0.011 0.000 0.812 135 L CB 1.903 43.964 42.059 0.004 0.000 1.223 135 L HN 0.103 nan 8.230 nan 0.000 0.421 136 E N 5.941 126.157 120.200 0.026 0.000 2.158 136 E HA 0.402 4.747 4.350 -0.008 0.000 0.271 136 E C -2.512 174.120 176.600 0.054 0.000 0.911 136 E CA -2.049 54.378 56.400 0.046 0.000 0.767 136 E CB 2.200 31.930 29.700 0.051 0.000 1.120 136 E HN 0.217 nan 8.360 nan 0.000 0.405 137 P HA 0.095 nan 4.420 nan 0.000 0.282 137 P C 0.065 177.512 177.300 0.247 0.000 1.262 137 P CA -0.123 63.021 63.100 0.073 0.000 0.773 137 P CB 1.065 32.783 31.700 0.030 0.000 0.879 138 I N 1.445 122.130 120.570 0.192 0.000 3.366 138 I HA 0.181 4.347 4.170 -0.008 0.000 0.267 138 I C 0.647 176.998 176.117 0.389 0.000 1.149 138 I CA 0.944 62.403 61.300 0.265 0.000 1.436 138 I CB -0.645 37.452 38.000 0.160 0.000 1.379 138 I HN 0.310 nan 8.210 nan 0.000 0.460 139 N N 1.179 119.996 118.700 0.195 0.000 2.229 139 N HA 0.524 5.260 4.740 -0.008 0.000 0.298 139 N C -0.902 174.527 175.510 -0.134 0.000 1.114 139 N CA -0.332 52.785 53.050 0.111 0.000 0.776 139 N CB 3.165 41.537 38.487 -0.192 0.000 1.501 139 N HN -0.038 nan 8.380 nan 0.000 0.474 140 I N 1.640 122.132 120.570 -0.130 0.000 2.362 140 I HA 0.272 4.437 4.170 -0.008 0.000 0.289 140 I C -0.712 175.259 176.117 -0.244 0.000 0.994 140 I CA -0.823 60.334 61.300 -0.237 0.000 1.158 140 I CB 1.662 39.524 38.000 -0.230 0.000 1.315 140 I HN 0.189 nan 8.210 nan 0.000 0.451 141 L N 8.193 129.240 121.223 -0.293 0.000 2.280 141 L HA 0.556 4.892 4.340 -0.008 0.000 0.287 141 L C -0.632 176.139 176.870 -0.165 0.000 1.023 141 L CA -0.007 54.679 54.840 -0.257 0.000 0.819 141 L CB 0.760 42.626 42.059 -0.322 0.000 1.212 141 L HN 0.462 nan 8.230 nan 0.000 0.420 145 Y N 0.804 121.261 120.300 0.261 0.000 2.341 145 Y HA 0.582 5.127 4.550 -0.007 0.000 0.338 145 Y C 0.323 176.270 175.900 0.078 0.000 0.965 145 Y CA -0.711 57.471 58.100 0.137 0.000 1.108 145 Y CB 2.062 40.577 38.460 0.091 0.000 1.180 145 Y HN 0.642 nan 8.280 nan 0.000 0.458 146 E N 1.123 121.397 120.200 0.124 0.000 2.465 146 E HA -0.004 4.341 4.350 -0.008 0.000 0.260 146 E C 0.636 177.265 176.600 0.048 0.000 0.980 146 E CA 0.650 57.054 56.400 0.006 0.000 0.927 146 E CB 0.786 30.542 29.700 0.095 0.000 0.934 146 E HN 0.618 nan 8.360 nan 0.000 0.459 147 S N 3.361 119.057 115.700 -0.007 0.000 2.503 147 S HA 0.164 4.629 4.470 -0.008 0.000 0.215 147 S C 0.620 175.221 174.600 0.002 0.000 1.003 147 S CA 0.012 58.224 58.200 0.020 0.000 0.910 147 S CB 0.253 63.470 63.200 0.029 0.000 0.790 147 S HN 0.413 nan 8.310 nan 0.000 0.514 148 K N 0.305 120.694 120.400 -0.018 0.000 2.989 148 K HA 0.579 4.895 4.320 -0.008 0.000 0.260 148 K C -0.681 175.900 176.600 -0.032 0.000 0.982 148 K CA -0.793 55.478 56.287 -0.027 0.000 1.553 148 K CB 0.216 32.691 32.500 -0.042 0.000 3.152 148 K HN 0.076 nan 8.250 nan 0.000 0.970 149 I N 3.433 123.966 120.570 -0.061 0.000 2.377 149 I HA 0.248 4.414 4.170 -0.008 0.000 0.293 149 I C -2.198 173.823 176.117 -0.161 0.000 0.987 149 I CA -2.381 58.868 61.300 -0.084 0.000 1.185 149 I CB 1.486 39.433 38.000 -0.088 0.000 1.341 149 I HN 0.304 nan 8.210 nan 0.000 0.455 150 P HA 0.063 nan 4.420 nan 0.000 0.269 150 P C -0.600 176.294 177.300 -0.678 0.000 1.215 150 P CA -0.268 62.547 63.100 -0.474 0.000 0.780 150 P CB 0.473 32.054 31.700 -0.198 0.000 0.898 151 E N 0.338 119.778 120.200 -1.266 0.000 2.418 151 E HA 0.056 4.401 4.350 -0.008 0.000 0.261 151 E C 0.391 176.726 176.600 -0.442 0.000 1.070 151 E CA 0.074 56.044 56.400 -0.716 0.000 0.931 151 E CB 0.264 29.590 29.700 -0.623 0.000 0.954 151 E HN 0.307 nan 8.360 nan 0.000 0.439 152 S N 2.076 117.622 115.700 -0.257 0.000 2.564 152 S HA 0.106 4.571 4.470 -0.008 0.000 0.278 152 S C -1.621 172.924 174.600 -0.091 0.000 1.333 152 S CA -1.337 56.775 58.200 -0.148 0.000 1.048 152 S CB 0.485 63.618 63.200 -0.112 0.000 0.900 152 S HN 0.183 nan 8.310 nan 0.000 0.505 153 P HA 0.045 nan 4.420 nan 0.000 0.230 153 P C 0.104 177.489 177.300 0.142 0.000 1.158 153 P CA 0.764 63.916 63.100 0.088 0.000 0.769 153 P CB 0.123 31.860 31.700 0.062 0.000 0.807 154 E N -0.215 120.020 120.200 0.058 0.000 2.499 154 E HA 0.082 4.427 4.350 -0.008 0.000 0.207 154 E C 1.398 178.010 176.600 0.020 0.000 1.034 154 E CA -0.090 56.359 56.400 0.083 0.000 1.098 154 E CB 0.000 29.725 29.700 0.041 0.000 1.148 154 E HN 0.482 nan 8.360 nan 0.000 0.447 155 R N -0.678 119.756 120.500 -0.110 0.000 2.275 155 R HA 0.023 4.359 4.340 -0.008 0.000 0.199 155 R C 0.800 176.983 176.300 -0.194 0.000 0.989 155 R CA 0.688 56.668 56.100 -0.200 0.000 1.016 155 R CB -0.379 29.743 30.300 -0.296 0.000 0.918 155 R HN 0.129 nan 8.270 nan 0.000 0.473 156 H N 0.793 119.857 119.070 -0.010 0.000 2.495 156 H HA -0.023 4.528 4.556 -0.008 0.000 0.287 156 H C 1.648 176.973 175.328 -0.004 0.000 1.033 156 H CA 1.291 57.336 56.048 -0.005 0.000 1.307 156 H CB 0.045 29.807 29.762 -0.001 0.000 1.401 156 H HN 0.319 nan 8.280 nan 0.000 0.555 157 E N 1.491 121.744 120.200 0.088 0.000 2.130 157 E HA -0.176 4.169 4.350 -0.008 0.000 0.196 157 E C 1.415 178.027 176.600 0.020 0.000 0.998 157 E CA 1.490 57.918 56.400 0.046 0.000 0.806 157 E CB 0.105 29.823 29.700 0.030 0.000 0.738 157 E HN 0.449 nan 8.360 nan 0.000 0.459 158 K N -1.434 118.964 120.400 -0.004 0.000 2.242 158 K HA 0.060 4.375 4.320 -0.008 0.000 0.200 158 K C 1.739 178.326 176.600 -0.022 0.000 1.050 158 K CA 1.269 57.545 56.287 -0.019 0.000 0.981 158 K CB 0.370 32.848 32.500 -0.037 0.000 0.795 158 K HN 0.218 nan 8.250 nan 0.000 0.477 159 T N -1.136 113.398 114.554 -0.034 0.000 3.069 159 T HA 0.235 4.581 4.350 -0.008 0.000 0.252 159 T C 0.467 175.174 174.700 0.011 0.000 1.053 159 T CA -0.493 61.587 62.100 -0.033 0.000 0.964 159 T CB 0.279 69.093 68.868 -0.091 0.000 1.005 159 T HN -0.183 nan 8.240 nan 0.000 0.532 160 R N 1.533 122.056 120.500 0.039 0.000 2.744 160 R HA 0.569 4.905 4.340 -0.008 0.000 0.279 160 R C -0.233 176.089 176.300 0.037 0.000 0.977 160 R CA -0.754 55.379 56.100 0.055 0.000 0.906 160 R CB 1.949 32.311 30.300 0.103 0.000 1.197 160 R HN 0.244 nan 8.270 nan 0.000 0.463 161 V N -0.053 119.877 119.914 0.027 0.000 3.237 161 V HA 0.369 4.484 4.120 -0.008 0.000 0.305 161 V C -1.914 174.194 176.094 0.024 0.000 1.096 161 V CA -1.395 60.917 62.300 0.020 0.000 1.130 161 V CB -0.352 31.480 31.823 0.014 0.000 1.048 161 V HN 0.549 nan 8.190 nan 0.000 0.484 162 P HA 0.108 nan 4.420 nan 0.000 0.267 162 P C 0.608 177.921 177.300 0.021 0.000 1.200 162 P CA -0.254 62.860 63.100 0.023 0.000 0.772 162 P CB 0.446 32.159 31.700 0.021 0.000 0.855 163 L N 3.275 124.512 121.223 0.023 0.000 2.043 163 L HA -0.245 4.090 4.340 -0.008 0.000 0.212 163 L C 2.111 178.997 176.870 0.025 0.000 1.075 163 L CA 2.555 57.408 54.840 0.021 0.000 0.752 163 L CB -1.363 40.712 42.059 0.027 0.000 0.891 163 L HN 0.480 nan 8.230 nan 0.000 0.432 164 S N -1.773 113.948 115.700 0.036 0.000 2.469 164 S HA -0.184 4.281 4.470 -0.008 0.000 0.238 164 S C 1.662 176.280 174.600 0.030 0.000 0.998 164 S CA 1.214 59.441 58.200 0.045 0.000 0.957 164 S CB -0.651 62.577 63.200 0.047 0.000 0.764 164 S HN 0.673 nan 8.310 nan 0.000 0.514 165 E N 0.867 121.079 120.200 0.019 0.000 2.371 165 E HA 0.111 4.457 4.350 -0.008 0.000 0.194 165 E C 1.792 178.394 176.600 0.003 0.000 1.012 165 E CA 1.025 57.432 56.400 0.012 0.000 0.860 165 E CB -0.134 29.573 29.700 0.011 0.000 0.811 165 E HN 0.922 nan 8.360 nan 0.000 0.502 166 I N -3.164 117.405 120.570 -0.002 0.000 4.139 166 I HA 0.182 4.347 4.170 -0.008 0.000 0.335 166 I C 0.105 176.201 176.117 -0.035 0.000 1.327 166 I CA -0.191 61.099 61.300 -0.015 0.000 1.112 166 I CB 0.956 38.947 38.000 -0.015 0.000 1.058 166 I HN -0.293 nan 8.210 nan 0.000 0.396 167 V N 2.280 122.171 119.914 -0.039 0.000 2.540 167 V HA 0.579 4.694 4.120 -0.008 0.000 0.302 167 V C 0.017 176.063 176.094 -0.080 0.000 1.035 167 V CA -0.218 62.023 62.300 -0.099 0.000 0.873 167 V CB 1.723 33.474 31.823 -0.122 0.000 0.992 167 V HN 0.517 nan 8.190 nan 0.000 0.428 168 S N 3.685 119.308 115.700 -0.128 0.000 2.709 168 S HA 0.815 5.280 4.470 -0.008 0.000 0.302 168 S C -1.494 172.983 174.600 -0.206 0.000 1.127 168 S CA -0.785 57.383 58.200 -0.052 0.000 0.905 168 S CB 1.766 64.973 63.200 0.011 0.000 1.151 168 S HN 0.396 nan 8.310 nan 0.000 0.510 169 Y N 1.319 121.618 120.300 -0.001 0.000 2.328 169 Y HA 0.472 5.017 4.550 -0.007 0.000 0.336 169 Y C 0.954 176.853 175.900 -0.002 0.000 0.960 169 Y CA -0.339 57.760 58.100 -0.002 0.000 1.134 169 Y CB 1.144 39.603 38.460 -0.001 0.000 1.166 169 Y HN 0.884 nan 8.280 nan 0.000 0.464 170 E N -1.189 119.066 120.200 0.092 0.000 5.052 170 E HA -0.245 4.100 4.350 -0.008 0.000 0.167 170 E C 0.368 176.985 176.600 0.028 0.000 1.146 170 E CA 1.858 58.292 56.400 0.057 0.000 2.262 170 E CB -1.363 28.380 29.700 0.072 0.000 1.785 170 E HN 0.686 nan 8.360 nan 0.000 0.455 171 T N -1.529 113.045 114.554 0.034 0.000 2.888 171 T HA 0.736 5.081 4.350 -0.008 0.000 0.288 171 T C 0.868 175.575 174.700 0.013 0.000 1.063 171 T CA -0.858 61.253 62.100 0.018 0.000 1.010 171 T CB 1.872 70.753 68.868 0.022 0.000 1.214 171 T HN 0.096 nan 8.240 nan 0.000 0.533 172 L N 0.000 121.226 121.223 0.005 0.000 2.949 172 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 172 L CA 0.000 54.842 54.840 0.003 0.000 0.813 172 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502