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 3bgf_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLEESGTV LARPGASVKM ScKASGYTFT TYRMHWIKQR PGQGLEWIGA DATA SEQUENCE IPGNSDTTYN QKFKDKAKLT AVTSTSSAYM ELTNEDSAVY FcTREGIPQL DATA SEQUENCE DYWGQGTSVT VSSAKTTAPS VYPLAPVCXX XXXXGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVTSSTW PSQSITcNVA DATA SEQUENCE HPASSTKVDK KIEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.534 176.600 -0.109 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 V N 4.730 124.495 119.914 -0.248 0.000 2.530 2 V HA 0.336 4.448 4.120 -0.014 0.000 0.282 2 V C 0.029 175.869 176.094 -0.423 0.000 1.048 2 V CA 0.409 62.447 62.300 -0.437 0.000 0.997 2 V CB 1.014 32.209 31.823 -1.046 0.000 0.987 2 V HN 0.668 nan 8.190 nan 0.000 0.477 3 Q N 4.752 124.430 119.800 -0.204 0.000 2.527 3 Q HA 0.683 5.015 4.340 -0.014 0.000 0.280 3 Q C -2.068 173.923 176.000 -0.015 0.000 0.977 3 Q CA -1.042 54.712 55.803 -0.083 0.000 0.837 3 Q CB 2.135 30.857 28.738 -0.026 0.000 1.454 3 Q HN 0.522 nan 8.270 nan 0.000 0.387 4 L N 1.640 122.879 121.223 0.026 0.000 2.353 4 L HA 0.486 4.817 4.340 -0.014 0.000 0.270 4 L C -0.911 175.970 176.870 0.018 0.000 1.003 4 L CA -0.507 54.344 54.840 0.019 0.000 0.862 4 L CB 1.661 43.732 42.059 0.021 0.000 1.221 4 L HN 0.648 nan 8.230 nan 0.000 0.430 5 E N 3.058 123.252 120.200 -0.010 0.000 2.130 5 E HA 0.287 4.629 4.350 -0.014 0.000 0.284 5 E C -0.707 175.885 176.600 -0.012 0.000 1.018 5 E CA -0.365 56.033 56.400 -0.004 0.000 0.817 5 E CB 1.415 31.106 29.700 -0.016 0.000 1.078 5 E HN 0.452 nan 8.360 nan 0.000 0.396 6 E N 1.441 121.647 120.200 0.011 0.000 2.248 6 E HA 0.221 4.563 4.350 -0.014 0.000 0.272 6 E C -0.175 176.441 176.600 0.027 0.000 1.008 6 E CA -0.668 55.744 56.400 0.020 0.000 0.856 6 E CB 1.316 31.039 29.700 0.038 0.000 1.120 6 E HN 0.521 nan 8.360 nan 0.000 0.397 7 S N 0.559 116.284 115.700 0.041 0.000 2.580 7 S HA 0.237 4.698 4.470 -0.014 0.000 0.266 7 S C 0.675 175.297 174.600 0.037 0.000 1.354 7 S CA -0.553 57.672 58.200 0.040 0.000 1.008 7 S CB 0.844 64.079 63.200 0.059 0.000 0.898 7 S HN 0.599 nan 8.310 nan 0.000 0.555 8 G N 0.308 109.127 108.800 0.031 0.000 2.651 8 G HA2 0.420 4.371 3.960 -0.014 0.000 0.260 8 G HA3 0.420 4.371 3.960 -0.014 0.000 0.260 8 G C -0.056 174.861 174.900 0.030 0.000 1.216 8 G CA -0.695 44.420 45.100 0.026 0.000 0.913 8 G HN 0.833 nan 8.290 nan 0.000 0.535 9 T N -0.537 114.033 114.554 0.027 0.000 2.934 9 T HA 0.281 4.623 4.350 -0.014 0.000 0.321 9 T C 0.283 175.006 174.700 0.039 0.000 1.080 9 T CA 0.301 62.422 62.100 0.034 0.000 1.132 9 T CB 0.560 69.445 68.868 0.027 0.000 1.039 9 T HN 0.407 nan 8.240 nan 0.000 0.543 10 V N 3.911 123.857 119.914 0.053 0.000 2.789 10 V HA 0.483 4.595 4.120 -0.014 0.000 0.311 10 V C -0.739 175.406 176.094 0.085 0.000 1.073 10 V CA -1.161 61.172 62.300 0.055 0.000 0.921 10 V CB 1.987 33.834 31.823 0.040 0.000 1.009 10 V HN 0.556 nan 8.190 nan 0.000 0.426 11 L N 3.258 124.537 121.223 0.095 0.000 2.322 11 L HA 0.948 5.279 4.340 -0.014 0.000 0.281 11 L C 0.177 177.127 176.870 0.134 0.000 1.014 11 L CA -0.198 54.737 54.840 0.158 0.000 0.815 11 L CB 1.229 43.403 42.059 0.192 0.000 1.247 11 L HN 0.966 nan 8.230 nan 0.000 0.421 12 A N 4.095 126.995 122.820 0.134 0.000 2.572 12 A HA 0.783 5.094 4.320 -0.014 0.000 0.295 12 A C -0.588 177.031 177.584 0.058 0.000 1.072 12 A CA -0.756 51.329 52.037 0.080 0.000 0.691 12 A CB 1.946 20.975 19.000 0.048 0.000 1.291 12 A HN 0.657 nan 8.150 nan 0.000 0.404 13 R N 0.741 121.258 120.500 0.029 0.000 2.500 13 R HA 0.473 4.804 4.340 -0.014 0.000 0.277 13 R C -2.600 173.695 176.300 -0.008 0.000 1.026 13 R CA -1.823 54.275 56.100 -0.003 0.000 1.058 13 R CB 0.741 31.035 30.300 -0.009 0.000 1.078 13 R HN 0.411 nan 8.270 nan 0.000 0.509 14 P HA -0.061 nan 4.420 nan 0.000 0.262 14 P C 0.524 177.815 177.300 -0.015 0.000 1.182 14 P CA 1.001 64.089 63.100 -0.019 0.000 0.761 14 P CB 0.394 32.075 31.700 -0.032 0.000 0.795 15 G N 1.462 110.256 108.800 -0.010 0.000 2.179 15 G HA2 -0.168 3.784 3.960 -0.014 0.000 0.260 15 G HA3 -0.168 3.784 3.960 -0.014 0.000 0.260 15 G C 0.492 175.386 174.900 -0.011 0.000 0.977 15 G CA 0.156 45.249 45.100 -0.011 0.000 0.641 15 G HN 0.851 nan 8.290 nan 0.000 0.533 16 A N -0.556 122.259 122.820 -0.009 0.000 2.301 16 A HA 0.904 5.215 4.320 -0.014 0.000 0.287 16 A C 0.611 178.187 177.584 -0.015 0.000 1.274 16 A CA 0.698 52.729 52.037 -0.010 0.000 0.865 16 A CB 0.864 19.862 19.000 -0.004 0.000 1.324 16 A HN 1.049 nan 8.150 nan 0.000 0.508 17 S N -1.918 113.770 115.700 -0.019 0.000 2.542 17 S HA 0.639 5.101 4.470 -0.014 0.000 0.293 17 S C -1.165 173.415 174.600 -0.033 0.000 1.089 17 S CA -0.467 57.715 58.200 -0.031 0.000 0.961 17 S CB 1.643 64.821 63.200 -0.037 0.000 1.062 17 S HN 1.101 nan 8.310 nan 0.000 0.483 18 V N 2.290 122.173 119.914 -0.051 0.000 2.888 18 V HA 0.682 4.793 4.120 -0.014 0.000 0.309 18 V C -1.472 174.575 176.094 -0.077 0.000 1.114 18 V CA -0.694 61.575 62.300 -0.052 0.000 0.940 18 V CB 2.076 33.873 31.823 -0.044 0.000 1.021 18 V HN 0.845 nan 8.190 nan 0.000 0.426 19 K N 7.096 127.465 120.400 -0.051 0.000 2.502 19 K HA 0.674 4.985 4.320 -0.014 0.000 0.254 19 K C -0.493 176.119 176.600 0.021 0.000 0.947 19 K CA -0.676 55.588 56.287 -0.039 0.000 0.834 19 K CB 1.478 33.958 32.500 -0.033 0.000 1.112 19 K HN 0.857 nan 8.250 nan 0.000 0.427 20 M N 0.790 120.393 119.600 0.005 0.000 2.753 20 M HA 0.598 5.069 4.480 -0.014 0.000 0.299 20 M C -0.723 175.679 176.300 0.170 0.000 1.219 20 M CA -0.576 54.766 55.300 0.071 0.000 0.900 20 M CB 1.798 34.413 32.600 0.025 0.000 1.628 20 M HN 0.501 nan 8.290 nan 0.000 0.502 21 S N -0.164 115.625 115.700 0.150 0.000 2.595 21 S HA 0.727 5.188 4.470 -0.014 0.000 0.281 21 S C -1.271 173.376 174.600 0.078 0.000 1.117 21 S CA -0.844 57.360 58.200 0.008 0.000 0.873 21 S CB 1.739 64.823 63.200 -0.192 0.000 1.108 21 S HN 1.026 nan 8.310 nan 0.000 0.477 22 c N 2.193 120.785 118.600 -0.012 0.000 2.660 22 c HA 0.636 5.198 4.570 -0.014 0.000 0.336 22 c C -0.595 173.420 174.090 -0.125 0.000 1.058 22 c CA -0.460 55.830 56.329 -0.066 0.000 1.368 22 c CB -0.293 42.086 42.510 -0.217 0.000 1.884 22 c HN 1.034 nan 8.230 nan 0.000 0.454 23 K N 4.188 124.503 120.400 -0.141 0.000 2.201 23 K HA 0.746 5.058 4.320 -0.014 0.000 0.278 23 K C -0.126 176.379 176.600 -0.157 0.000 1.027 23 K CA -0.063 56.102 56.287 -0.203 0.000 0.909 23 K CB 1.370 33.756 32.500 -0.190 0.000 1.062 23 K HN 0.856 nan 8.250 nan 0.000 0.465 24 A N 2.308 124.990 122.820 -0.230 0.000 2.324 24 A HA 0.625 4.937 4.320 -0.014 0.000 0.330 24 A C -0.999 176.420 177.584 -0.275 0.000 1.165 24 A CA -0.579 51.371 52.037 -0.145 0.000 0.813 24 A CB 1.109 20.097 19.000 -0.019 0.000 1.197 24 A HN 0.775 nan 8.150 nan 0.000 0.484 25 S N -0.061 115.527 115.700 -0.186 0.000 2.537 25 S HA 0.702 5.164 4.470 -0.014 0.000 0.270 25 S C 0.228 174.770 174.600 -0.096 0.000 1.142 25 S CA 0.114 58.199 58.200 -0.191 0.000 0.870 25 S CB 1.161 64.281 63.200 -0.134 0.000 1.112 25 S HN 2.640 nan 8.310 nan 0.000 0.466 26 G N 0.361 109.104 108.800 -0.096 0.000 2.144 26 G HA2 -0.010 3.941 3.960 -0.014 0.000 0.218 26 G HA3 -0.010 3.941 3.960 -0.014 0.000 0.218 26 G C -0.347 174.597 174.900 0.073 0.000 0.988 26 G CA 0.756 45.842 45.100 -0.023 0.000 0.659 26 G HN 2.252 nan 8.290 nan 0.000 0.522 27 Y N -2.872 117.353 120.300 -0.124 0.000 2.741 27 Y HA 0.640 5.181 4.550 -0.015 0.000 0.339 27 Y C -0.190 175.689 175.900 -0.036 0.000 1.226 27 Y CA -0.872 57.162 58.100 -0.111 0.000 1.072 27 Y CB 0.214 38.521 38.460 -0.254 0.000 1.331 27 Y HN 0.201 nan 8.280 nan 0.000 0.453 28 T N 3.791 118.386 114.554 0.069 0.000 2.775 28 T HA 0.068 4.409 4.350 -0.014 0.000 0.287 28 T C 0.576 175.308 174.700 0.053 0.000 0.909 28 T CA -0.013 62.115 62.100 0.047 0.000 1.081 28 T CB -0.398 68.560 68.868 0.150 0.000 0.891 28 T HN 0.611 nan 8.240 nan 0.000 0.544 29 F N 3.847 123.586 119.950 -0.352 0.000 2.184 29 F HA -0.207 4.312 4.527 -0.015 0.000 0.301 29 F C 2.397 178.216 175.800 0.032 0.000 1.076 29 F CA 1.903 59.746 58.000 -0.262 0.000 1.295 29 F CB -0.447 38.398 39.000 -0.260 0.000 1.026 29 F HN 0.585 nan 8.300 nan 0.000 0.494 30 T N -4.799 109.773 114.554 0.029 0.000 3.100 30 T HA 0.017 4.359 4.350 -0.014 0.000 0.253 30 T C 1.562 176.276 174.700 0.023 0.000 1.118 30 T CA 1.086 63.164 62.100 -0.037 0.000 1.058 30 T CB -0.401 68.493 68.868 0.044 0.000 0.953 30 T HN 0.191 nan 8.240 nan 0.000 0.515 31 T N 0.428 115.071 114.554 0.148 0.000 3.037 31 T HA 0.294 4.635 4.350 -0.014 0.000 0.251 31 T C -0.321 174.436 174.700 0.096 0.000 1.079 31 T CA 0.073 62.261 62.100 0.146 0.000 1.067 31 T CB -0.091 68.918 68.868 0.235 0.000 0.948 31 T HN 0.483 nan 8.240 nan 0.000 0.496 32 Y N 0.892 121.211 120.300 0.031 0.000 2.567 32 Y HA 0.549 5.090 4.550 -0.015 0.000 0.333 32 Y C 0.586 176.475 175.900 -0.018 0.000 1.106 32 Y CA -1.543 56.577 58.100 0.034 0.000 1.157 32 Y CB 1.171 39.700 38.460 0.115 0.000 1.277 32 Y HN -0.327 nan 8.280 nan 0.000 0.490 33 R N 1.843 122.446 120.500 0.171 0.000 2.346 33 R HA 0.393 4.724 4.340 -0.014 0.000 0.311 33 R C -1.143 175.294 176.300 0.227 0.000 0.983 33 R CA -0.939 55.247 56.100 0.142 0.000 0.880 33 R CB 1.460 31.870 30.300 0.184 0.000 1.100 33 R HN 0.535 nan 8.270 nan 0.000 0.453 34 M N 3.590 123.247 119.600 0.096 0.000 2.080 34 M HA 0.197 4.669 4.480 -0.014 0.000 0.350 34 M C -0.718 175.582 176.300 0.001 0.000 1.173 34 M CA -0.005 55.324 55.300 0.048 0.000 1.052 34 M CB 0.394 33.000 32.600 0.010 0.000 1.577 34 M HN 0.460 nan 8.290 nan 0.000 0.455 35 H N 3.008 121.967 119.070 -0.186 0.000 2.502 35 H HA 0.367 4.915 4.556 -0.013 0.000 0.338 35 H C -1.443 173.674 175.328 -0.352 0.000 1.155 35 H CA -0.288 55.700 56.048 -0.101 0.000 1.237 35 H CB 1.114 30.904 29.762 0.047 0.000 1.534 35 H HN 0.689 nan 8.280 nan 0.000 0.523 36 W N 2.022 123.259 121.300 -0.104 0.000 2.739 36 W HA 0.406 5.060 4.660 -0.010 0.000 0.331 36 W C -0.949 175.526 176.519 -0.074 0.000 1.049 36 W CA -0.429 56.870 57.345 -0.078 0.000 1.234 36 W CB 0.906 30.281 29.460 -0.143 0.000 1.404 36 W HN 0.270 nan 8.180 nan 0.000 0.477 37 I N 3.059 123.820 120.570 0.318 0.000 2.474 37 I HA 0.350 4.511 4.170 -0.014 0.000 0.294 37 I C -0.217 176.084 176.117 0.306 0.000 1.005 37 I CA -1.209 60.275 61.300 0.307 0.000 1.113 37 I CB 1.849 40.095 38.000 0.410 0.000 1.289 37 I HN 0.250 nan 8.210 nan 0.000 0.436 38 K N 5.601 126.061 120.400 0.100 0.000 2.221 38 K HA 0.584 4.895 4.320 -0.014 0.000 0.258 38 K C -1.105 175.478 176.600 -0.028 0.000 0.944 38 K CA -0.602 55.590 56.287 -0.158 0.000 0.823 38 K CB 1.395 33.704 32.500 -0.318 0.000 1.113 38 K HN 0.665 nan 8.250 nan 0.000 0.431 39 Q N 4.530 124.289 119.800 -0.067 0.000 2.414 39 Q HA 0.239 4.570 4.340 -0.014 0.000 0.256 39 Q C -1.187 174.814 176.000 0.002 0.000 0.974 39 Q CA -0.673 55.163 55.803 0.054 0.000 0.723 39 Q CB 1.213 30.074 28.738 0.205 0.000 1.281 39 Q HN 0.634 nan 8.270 nan 0.000 0.470 40 R N 3.014 123.523 120.500 0.015 0.000 2.694 40 R HA 0.223 4.554 4.340 -0.014 0.000 0.268 40 R C -2.251 174.082 176.300 0.054 0.000 1.061 40 R CA -1.384 54.736 56.100 0.033 0.000 1.133 40 R CB 0.059 30.394 30.300 0.058 0.000 1.020 40 R HN 0.410 nan 8.270 nan 0.000 0.475 41 P HA -0.085 nan 4.420 nan 0.000 0.261 41 P C 0.464 177.802 177.300 0.063 0.000 1.173 41 P CA 1.108 64.250 63.100 0.070 0.000 0.760 41 P CB 0.457 32.205 31.700 0.080 0.000 0.783 42 G N 1.707 110.543 108.800 0.060 0.000 2.205 42 G HA2 -0.296 3.655 3.960 -0.014 0.000 0.269 42 G HA3 -0.296 3.655 3.960 -0.014 0.000 0.269 42 G C 0.259 175.186 174.900 0.045 0.000 0.977 42 G CA 0.277 45.407 45.100 0.050 0.000 0.652 42 G HN 0.581 nan 8.290 nan 0.000 0.539 43 Q N -0.893 118.937 119.800 0.050 0.000 2.823 43 Q HA 0.622 4.954 4.340 -0.014 0.000 0.230 43 Q C 1.098 177.127 176.000 0.048 0.000 1.026 43 Q CA -0.563 55.270 55.803 0.049 0.000 0.940 43 Q CB 0.896 29.668 28.738 0.056 0.000 1.382 43 Q HN 0.337 nan 8.270 nan 0.000 0.502 44 G N -0.184 108.648 108.800 0.053 0.000 2.525 44 G HA2 0.481 4.432 3.960 -0.014 0.000 0.287 44 G HA3 0.481 4.432 3.960 -0.014 0.000 0.287 44 G C -0.596 174.345 174.900 0.068 0.000 1.350 44 G CA -0.618 44.513 45.100 0.051 0.000 1.039 44 G HN 0.317 nan 8.290 nan 0.000 0.513 45 L N -0.654 120.609 121.223 0.067 0.000 2.399 45 L HA 0.615 4.947 4.340 -0.014 0.000 0.265 45 L C 0.244 177.201 176.870 0.147 0.000 1.089 45 L CA -0.359 54.539 54.840 0.097 0.000 0.802 45 L CB 1.486 43.587 42.059 0.069 0.000 1.180 45 L HN 0.566 nan 8.230 nan 0.000 0.454 46 E N 0.179 120.491 120.200 0.187 0.000 2.375 46 E HA 0.168 4.510 4.350 -0.014 0.000 0.280 46 E C -2.098 174.670 176.600 0.280 0.000 0.972 46 E CA -0.745 55.800 56.400 0.243 0.000 0.782 46 E CB 1.854 31.706 29.700 0.252 0.000 1.229 46 E HN 0.451 nan 8.360 nan 0.000 0.439 47 W N 5.933 127.316 121.300 0.139 0.000 2.338 47 W HA 0.378 5.029 4.660 -0.015 0.000 0.307 47 W C -0.058 176.497 176.519 0.059 0.000 1.167 47 W CA -0.224 57.195 57.345 0.123 0.000 1.208 47 W CB 0.554 30.101 29.460 0.146 0.000 1.228 47 W HN 0.618 nan 8.180 nan 0.000 0.499 48 I N 4.391 124.610 120.570 -0.585 0.000 2.512 48 I HA 0.353 4.514 4.170 -0.014 0.000 0.247 48 I C 1.436 177.005 176.117 -0.913 0.000 1.094 48 I CA 0.943 61.819 61.300 -0.706 0.000 1.427 48 I CB -0.397 37.257 38.000 -0.578 0.000 1.149 48 I HN 0.574 nan 8.210 nan 0.000 0.438 49 G N 0.013 107.942 108.800 -1.451 0.000 2.336 49 G HA2 0.637 4.588 3.960 -0.014 0.000 0.286 49 G HA3 0.637 4.588 3.960 -0.014 0.000 0.286 49 G C -2.079 172.325 174.900 -0.827 0.000 1.269 49 G CA 0.073 44.326 45.100 -1.411 0.000 0.873 49 G HN 0.418 nan 8.290 nan 0.000 0.494 50 A N -1.213 121.299 122.820 -0.512 0.000 2.599 50 A HA 0.820 5.132 4.320 -0.014 0.000 0.294 50 A C -0.945 176.503 177.584 -0.228 0.000 1.055 50 A CA 0.205 52.059 52.037 -0.304 0.000 0.683 50 A CB 1.029 19.617 19.000 -0.687 0.000 1.278 50 A HN 1.851 nan 8.150 nan 0.000 0.412 51 I N 0.126 120.645 120.570 -0.084 0.000 4.162 51 I HA 0.735 4.897 4.170 -0.014 0.000 0.236 51 I C -2.195 173.891 176.117 -0.053 0.000 1.052 51 I CA -2.061 59.203 61.300 -0.060 0.000 1.457 51 I CB 2.630 40.640 38.000 0.016 0.000 1.329 51 I HN 0.484 nan 8.210 nan 0.000 0.422 52 P HA 0.228 nan 4.420 nan 0.000 0.527 52 P C 0.846 178.107 177.300 -0.066 0.000 1.043 52 P CA 0.510 63.504 63.100 -0.178 0.000 2.417 52 P CB 0.764 32.099 31.700 -0.609 0.000 1.176 53 G N 2.128 110.886 108.800 -0.069 0.000 2.556 53 G HA2 -0.275 3.676 3.960 -0.014 0.000 0.220 53 G HA3 -0.275 3.676 3.960 -0.014 0.000 0.220 53 G C 1.035 175.939 174.900 0.006 0.000 1.156 53 G CA 1.926 47.017 45.100 -0.015 0.000 0.766 53 G HN 0.438 nan 8.290 nan 0.000 0.583 54 N N -2.966 115.735 118.700 0.002 0.000 2.167 54 N HA 0.115 4.847 4.740 -0.014 0.000 0.234 54 N C 0.553 176.074 175.510 0.019 0.000 1.312 54 N CA 0.636 53.694 53.050 0.014 0.000 0.861 54 N CB 0.273 38.767 38.487 0.012 0.000 1.217 54 N HN 0.038 nan 8.380 nan 0.000 0.504 55 S N -0.289 115.421 115.700 0.015 0.000 3.476 55 S HA -0.212 4.249 4.470 -0.014 0.000 0.309 55 S C -0.222 174.393 174.600 0.025 0.000 1.222 55 S CA 1.094 59.310 58.200 0.026 0.000 0.922 55 S CB -1.671 61.556 63.200 0.045 0.000 1.023 55 S HN 0.769 nan 8.310 nan 0.000 0.591 56 D N 2.067 122.475 120.400 0.014 0.000 2.399 56 D HA 0.460 5.092 4.640 -0.014 0.000 0.241 56 D C 0.557 176.857 176.300 0.001 0.000 1.133 56 D CA 1.174 55.184 54.000 0.018 0.000 0.890 56 D CB 0.823 41.631 40.800 0.013 0.000 1.201 56 D HN 0.458 nan 8.370 nan 0.000 0.432 57 T N -0.953 113.608 114.554 0.011 0.000 2.883 57 T HA 0.649 4.990 4.350 -0.014 0.000 0.296 57 T C -0.489 174.185 174.700 -0.044 0.000 1.117 57 T CA -0.937 61.123 62.100 -0.067 0.000 1.006 57 T CB 1.738 70.558 68.868 -0.081 0.000 1.191 57 T HN 0.300 nan 8.240 nan 0.000 0.508 58 T N 0.740 115.194 114.554 -0.167 0.000 2.952 58 T HA 0.635 4.976 4.350 -0.014 0.000 0.305 58 T C -2.109 172.498 174.700 -0.155 0.000 1.064 58 T CA -0.542 61.564 62.100 0.010 0.000 1.008 58 T CB 0.926 69.888 68.868 0.157 0.000 1.078 58 T HN 0.613 nan 8.240 nan 0.000 0.459 59 Y N 3.136 123.519 120.300 0.138 0.000 2.425 59 Y HA 0.463 5.010 4.550 -0.005 0.000 0.344 59 Y C 0.505 176.534 175.900 0.214 0.000 0.969 59 Y CA -1.094 57.039 58.100 0.056 0.000 1.052 59 Y CB 1.666 40.149 38.460 0.039 0.000 1.215 59 Y HN 0.605 nan 8.280 nan 0.000 0.451 60 N N 3.396 122.294 118.700 0.329 0.000 2.440 60 N HA -0.085 4.646 4.740 -0.014 0.000 0.265 60 N C 1.165 176.902 175.510 0.379 0.000 1.239 60 N CA 0.541 53.897 53.050 0.511 0.000 0.909 60 N CB 0.968 39.778 38.487 0.537 0.000 1.066 60 N HN 0.970 nan 8.380 nan 0.000 0.474 61 Q N 4.356 124.334 119.800 0.296 0.000 2.082 61 Q HA -0.311 4.020 4.340 -0.014 0.000 0.211 61 Q C 1.369 177.444 176.000 0.125 0.000 1.002 61 Q CA 1.960 57.871 55.803 0.179 0.000 0.868 61 Q CB -0.091 28.728 28.738 0.135 0.000 0.931 61 Q HN 0.713 nan 8.270 nan 0.000 0.414 62 K N -0.645 119.825 120.400 0.117 0.000 2.089 62 K HA -0.175 4.137 4.320 -0.014 0.000 0.210 62 K C 1.131 177.607 176.600 -0.206 0.000 1.048 62 K CA 1.740 57.986 56.287 -0.068 0.000 0.926 62 K CB -0.176 32.252 32.500 -0.120 0.000 0.714 62 K HN 0.262 nan 8.250 nan 0.000 0.448 63 F N 0.693 120.692 119.950 0.083 0.000 2.668 63 F HA 0.199 4.720 4.527 -0.010 0.000 0.297 63 F C 1.668 177.478 175.800 0.018 0.000 1.124 63 F CA -0.225 57.809 58.000 0.057 0.000 1.353 63 F CB 0.328 39.372 39.000 0.072 0.000 0.992 63 F HN -0.033 nan 8.300 nan 0.000 0.524 64 K N 0.582 121.045 120.400 0.105 0.000 2.063 64 K HA -0.175 4.137 4.320 -0.014 0.000 0.208 64 K C 0.601 177.116 176.600 -0.142 0.000 1.048 64 K CA 1.758 58.019 56.287 -0.044 0.000 0.928 64 K CB 0.013 32.497 32.500 -0.027 0.000 0.713 64 K HN 0.190 nan 8.250 nan 0.000 0.442 65 D N -0.351 120.007 120.400 -0.071 0.000 2.424 65 D HA 0.001 4.633 4.640 -0.014 0.000 0.220 65 D C 0.860 177.137 176.300 -0.039 0.000 1.150 65 D CA 0.239 54.192 54.000 -0.078 0.000 0.831 65 D CB 0.940 41.703 40.800 -0.061 0.000 0.981 65 D HN 0.087 nan 8.370 nan 0.000 0.500 66 K N 0.524 120.931 120.400 0.012 0.000 2.436 66 K HA 0.267 4.578 4.320 -0.014 0.000 0.198 66 K C 0.060 176.689 176.600 0.048 0.000 1.174 66 K CA 0.193 56.518 56.287 0.063 0.000 0.951 66 K CB 0.913 33.515 32.500 0.169 0.000 1.040 66 K HN -0.021 nan 8.250 nan 0.000 0.536 67 A N 0.413 123.260 122.820 0.044 0.000 2.384 67 A HA 0.720 5.031 4.320 -0.014 0.000 0.312 67 A C -1.387 176.199 177.584 0.003 0.000 1.113 67 A CA -0.665 51.377 52.037 0.007 0.000 0.779 67 A CB 1.208 20.229 19.000 0.034 0.000 1.307 67 A HN 0.087 nan 8.150 nan 0.000 0.436 68 K N 1.557 121.952 120.400 -0.009 0.000 2.581 68 K HA 0.562 4.874 4.320 -0.014 0.000 0.249 68 K C -2.015 174.593 176.600 0.013 0.000 0.966 68 K CA -0.370 55.948 56.287 0.052 0.000 0.811 68 K CB 1.187 33.676 32.500 -0.020 0.000 1.223 68 K HN 0.668 nan 8.250 nan 0.000 0.438 69 L N 4.147 125.433 121.223 0.106 0.000 2.287 69 L HA 0.463 4.795 4.340 -0.014 0.000 0.287 69 L C 0.147 177.054 176.870 0.063 0.000 1.022 69 L CA -0.632 54.196 54.840 -0.021 0.000 0.814 69 L CB 1.608 43.588 42.059 -0.131 0.000 1.217 69 L HN 0.778 nan 8.230 nan 0.000 0.420 70 T N 0.102 114.715 114.554 0.099 0.000 2.926 70 T HA 0.924 5.266 4.350 -0.014 0.000 0.289 70 T C -0.570 174.281 174.700 0.252 0.000 1.054 70 T CA -0.891 61.291 62.100 0.136 0.000 1.015 70 T CB 2.574 71.493 68.868 0.085 0.000 1.167 70 T HN 0.672 nan 8.240 nan 0.000 0.526 71 A N 0.659 123.631 122.820 0.253 0.000 2.517 71 A HA 0.670 4.981 4.320 -0.014 0.000 0.297 71 A C -1.270 176.506 177.584 0.319 0.000 1.050 71 A CA -0.796 51.457 52.037 0.359 0.000 0.694 71 A CB 1.731 20.919 19.000 0.314 0.000 1.277 71 A HN 0.934 nan 8.150 nan 0.000 0.400 72 V N 2.853 122.987 119.914 0.366 0.000 2.326 72 V HA 0.324 4.436 4.120 -0.014 0.000 0.281 72 V C 1.461 177.675 176.094 0.200 0.000 1.015 72 V CA 0.398 62.841 62.300 0.238 0.000 0.823 72 V CB 0.736 32.683 31.823 0.207 0.000 1.009 72 V HN 1.206 nan 8.190 nan 0.000 0.436 73 T N 0.403 115.091 114.554 0.224 0.000 2.951 73 T HA -0.145 4.197 4.350 -0.014 0.000 0.268 73 T C 2.003 176.737 174.700 0.056 0.000 1.073 73 T CA 1.411 63.652 62.100 0.235 0.000 1.134 73 T CB -0.138 68.871 68.868 0.235 0.000 0.884 73 T HN 0.718 nan 8.240 nan 0.000 0.479 74 S N 2.023 117.746 115.700 0.038 0.000 2.419 74 S HA -0.109 4.353 4.470 -0.014 0.000 0.233 74 S C 1.992 176.562 174.600 -0.049 0.000 1.016 74 S CA 1.375 59.574 58.200 -0.000 0.000 0.974 74 S CB -1.140 62.066 63.200 0.011 0.000 0.786 74 S HN 0.819 nan 8.310 nan 0.000 0.492 75 T N -3.204 111.302 114.554 -0.080 0.000 3.084 75 T HA 0.402 4.743 4.350 -0.014 0.000 0.270 75 T C 0.538 175.058 174.700 -0.299 0.000 1.008 75 T CA 0.397 62.419 62.100 -0.130 0.000 0.900 75 T CB -0.100 68.735 68.868 -0.055 0.000 1.084 75 T HN 0.399 nan 8.240 nan 0.000 0.538 76 S N 0.484 115.893 115.700 -0.485 0.000 3.641 76 S HA -0.159 4.303 4.470 -0.014 0.000 0.346 76 S C -0.040 173.748 174.600 -1.354 0.000 1.074 76 S CA 0.608 58.130 58.200 -1.131 0.000 1.026 76 S CB -1.798 60.992 63.200 -0.684 0.000 0.908 76 S HN 0.786 nan 8.310 nan 0.000 0.479 77 S N 1.102 116.294 115.700 -0.847 0.000 2.473 77 S HA 0.792 5.254 4.470 -0.014 0.000 0.307 77 S C -0.005 174.501 174.600 -0.156 0.000 1.094 77 S CA -0.052 57.852 58.200 -0.492 0.000 1.070 77 S CB 1.913 64.888 63.200 -0.376 0.000 1.019 77 S HN 0.821 nan 8.310 nan 0.000 0.480 78 A N 2.639 125.440 122.820 -0.032 0.000 2.312 78 A HA 0.823 5.134 4.320 -0.014 0.000 0.328 78 A C -1.452 176.119 177.584 -0.022 0.000 1.158 78 A CA -0.459 51.721 52.037 0.238 0.000 0.821 78 A CB 0.407 19.669 19.000 0.437 0.000 1.170 78 A HN 0.770 nan 8.150 nan 0.000 0.490 79 Y N 0.154 120.625 120.300 0.285 0.000 2.462 79 Y HA 0.637 5.178 4.550 -0.015 0.000 0.346 79 Y C -0.033 175.740 175.900 -0.212 0.000 0.976 79 Y CA -0.525 57.627 58.100 0.087 0.000 1.044 79 Y CB 2.451 40.928 38.460 0.028 0.000 1.230 79 Y HN 0.720 nan 8.280 nan 0.000 0.455 80 M N 3.273 122.665 119.600 -0.345 0.000 2.259 80 M HA 0.426 4.898 4.480 -0.014 0.000 0.304 80 M C -1.430 174.660 176.300 -0.350 0.000 1.019 80 M CA -0.353 54.557 55.300 -0.651 0.000 0.922 80 M CB 1.893 33.605 32.600 -1.480 0.000 1.600 80 M HN 0.869 nan 8.290 nan 0.000 0.433 81 E N 4.888 124.940 120.200 -0.246 0.000 2.263 81 E HA 0.801 5.143 4.350 -0.014 0.000 0.264 81 E C -2.011 174.496 176.600 -0.155 0.000 0.923 81 E CA -0.721 55.580 56.400 -0.164 0.000 0.802 81 E CB 2.009 31.647 29.700 -0.103 0.000 1.228 81 E HN 0.814 nan 8.360 nan 0.000 0.417 82 L N 2.489 123.714 121.223 0.003 0.000 2.676 82 L HA 0.337 4.669 4.340 -0.014 0.000 0.262 82 L C -0.571 176.308 176.870 0.015 0.000 0.932 82 L CA -0.555 54.294 54.840 0.016 0.000 0.932 82 L CB 2.141 44.208 42.059 0.012 0.000 1.355 82 L HN 0.841 nan 8.230 nan 0.000 0.421 83 T N -2.720 111.852 114.554 0.029 0.000 2.773 83 T HA 0.279 4.620 4.350 -0.014 0.000 0.278 83 T C 0.693 175.412 174.700 0.032 0.000 1.011 83 T CA -0.594 61.518 62.100 0.020 0.000 1.014 83 T CB 1.698 70.576 68.868 0.016 0.000 1.293 83 T HN 0.483 nan 8.240 nan 0.000 0.554 84 N N 0.512 119.223 118.700 0.018 0.000 2.104 84 N HA -0.154 4.578 4.740 -0.014 0.000 0.190 84 N C 1.314 176.854 175.510 0.049 0.000 1.024 84 N CA 1.724 54.785 53.050 0.020 0.000 0.853 84 N CB -0.323 38.165 38.487 0.002 0.000 1.008 84 N HN 0.748 nan 8.380 nan 0.000 0.424 85 E N -0.355 119.878 120.200 0.055 0.000 2.516 85 E HA -0.066 4.276 4.350 -0.014 0.000 0.199 85 E C 0.370 177.049 176.600 0.132 0.000 1.069 85 E CA 0.221 56.667 56.400 0.078 0.000 0.876 85 E CB 0.121 29.857 29.700 0.059 0.000 0.843 85 E HN 0.399 nan 8.360 nan 0.000 0.530 86 D N 0.345 120.832 120.400 0.145 0.000 2.346 86 D HA 0.013 4.644 4.640 -0.014 0.000 0.206 86 D C 0.118 176.572 176.300 0.257 0.000 1.001 86 D CA 0.274 54.411 54.000 0.229 0.000 0.871 86 D CB 0.343 41.251 40.800 0.180 0.000 0.943 86 D HN -0.098 nan 8.370 nan 0.000 0.518 87 S N 1.037 116.840 115.700 0.172 0.000 2.507 87 S HA 0.400 4.861 4.470 -0.014 0.000 0.299 87 S C 0.309 175.002 174.600 0.154 0.000 1.214 87 S CA -0.220 58.081 58.200 0.168 0.000 1.137 87 S CB 0.629 63.900 63.200 0.118 0.000 1.009 87 S HN 0.331 nan 8.310 nan 0.000 0.512 88 A N 3.598 126.528 122.820 0.183 0.000 2.573 88 A HA 0.741 5.052 4.320 -0.014 0.000 0.310 88 A C -1.368 176.228 177.584 0.021 0.000 1.142 88 A CA -0.676 51.379 52.037 0.030 0.000 0.620 88 A CB 0.698 19.598 19.000 -0.167 0.000 1.382 88 A HN 0.482 nan 8.150 nan 0.000 0.545 89 V N 0.198 120.025 119.914 -0.144 0.000 2.581 89 V HA 0.634 4.746 4.120 -0.014 0.000 0.303 89 V C -1.484 174.387 176.094 -0.373 0.000 1.041 89 V CA -0.269 61.943 62.300 -0.147 0.000 0.907 89 V CB 1.268 33.020 31.823 -0.118 0.000 0.994 89 V HN 0.676 nan 8.190 nan 0.000 0.442 90 Y N 3.475 123.607 120.300 -0.279 0.000 2.391 90 Y HA 0.721 5.262 4.550 -0.016 0.000 0.341 90 Y C -0.500 175.225 175.900 -0.292 0.000 0.965 90 Y CA -0.778 57.261 58.100 -0.102 0.000 1.067 90 Y CB 1.845 40.355 38.460 0.082 0.000 1.199 90 Y HN 0.492 nan 8.280 nan 0.000 0.450 91 F N 1.787 121.931 119.950 0.324 0.000 2.561 91 F HA 0.699 5.217 4.527 -0.015 0.000 0.321 91 F C -0.123 175.674 175.800 -0.005 0.000 1.065 91 F CA -1.148 56.981 58.000 0.214 0.000 0.934 91 F CB 1.477 40.679 39.000 0.336 0.000 1.215 91 F HN 0.557 nan 8.300 nan 0.000 0.471 92 c N -0.066 118.495 118.600 -0.066 0.000 2.493 92 c HA 0.962 5.523 4.570 -0.014 0.000 0.326 92 c C -0.238 173.626 174.090 -0.377 0.000 1.200 92 c CA -0.479 55.511 56.329 -0.566 0.000 1.739 92 c CB 1.038 42.934 42.510 -1.023 0.000 2.300 92 c HN 0.992 nan 8.230 nan 0.000 0.500 93 T N 0.293 114.548 114.554 -0.499 0.000 2.700 93 T HA 0.723 5.064 4.350 -0.014 0.000 0.300 93 T C -1.424 173.063 174.700 -0.355 0.000 1.262 93 T CA -0.600 61.136 62.100 -0.606 0.000 1.010 93 T CB 1.581 69.655 68.868 -1.323 0.000 1.463 93 T HN 1.134 nan 8.240 nan 0.000 0.501 94 R N 1.131 121.440 120.500 -0.318 0.000 2.854 94 R HA 0.729 5.061 4.340 -0.014 0.000 0.271 94 R C -1.135 175.109 176.300 -0.094 0.000 0.996 94 R CA -0.824 55.221 56.100 -0.092 0.000 0.961 94 R CB 1.797 32.038 30.300 -0.098 0.000 1.182 94 R HN 0.683 nan 8.270 nan 0.000 0.479 95 E N 1.046 121.288 120.200 0.070 0.000 2.244 95 E HA 0.447 4.789 4.350 -0.014 0.000 0.260 95 E C -1.358 175.195 176.600 -0.079 0.000 0.884 95 E CA -0.770 55.603 56.400 -0.044 0.000 0.777 95 E CB 1.774 31.425 29.700 -0.082 0.000 1.197 95 E HN 0.860 nan 8.360 nan 0.000 0.416 96 G N 3.395 112.045 108.800 -0.250 0.000 3.015 96 G HA2 0.548 4.499 3.960 -0.014 0.000 0.281 96 G HA3 0.548 4.499 3.960 -0.014 0.000 0.281 96 G C -0.881 173.782 174.900 -0.395 0.000 1.386 96 G CA -0.806 43.841 45.100 -0.756 0.000 0.959 96 G HN 0.513 nan 8.290 nan 0.000 0.522 97 I N 1.650 121.980 120.570 -0.400 0.000 2.331 97 I HA 0.264 4.426 4.170 -0.014 0.000 0.292 97 I C -1.997 174.048 176.117 -0.120 0.000 0.998 97 I CA -1.637 59.545 61.300 -0.196 0.000 1.267 97 I CB 1.995 39.901 38.000 -0.157 0.000 1.386 97 I HN 0.149 nan 8.210 nan 0.000 0.476 98 P HA 0.063 nan 4.420 nan 0.000 0.276 98 P C -0.653 176.602 177.300 -0.075 0.000 1.235 98 P CA -0.484 62.577 63.100 -0.066 0.000 0.772 98 P CB 0.475 32.152 31.700 -0.039 0.000 0.871 99 Q N 3.401 123.154 119.800 -0.080 0.000 2.320 99 Q HA -0.036 4.295 4.340 -0.014 0.000 0.311 99 Q C -0.078 175.884 176.000 -0.063 0.000 1.083 99 Q CA 0.411 56.166 55.803 -0.079 0.000 1.001 99 Q CB -0.040 28.657 28.738 -0.067 0.000 1.074 99 Q HN 0.368 nan 8.270 nan 0.000 0.379 100 L N 3.455 124.571 121.223 -0.177 0.000 3.842 100 L HA -0.223 4.109 4.340 -0.014 0.000 0.420 100 L C 0.637 177.542 176.870 0.059 0.000 0.809 100 L CA 1.307 56.084 54.840 -0.106 0.000 2.116 100 L CB -2.602 39.515 42.059 0.096 0.000 1.478 100 L HN 0.864 nan 8.230 nan 0.000 0.551 101 D N -1.029 119.332 120.400 -0.065 0.000 2.317 101 D HA 0.007 4.638 4.640 -0.014 0.000 0.211 101 D C 0.475 176.547 176.300 -0.382 0.000 0.966 101 D CA 1.147 55.037 54.000 -0.183 0.000 0.876 101 D CB -0.041 40.631 40.800 -0.214 0.000 0.927 101 D HN 0.446 nan 8.370 nan 0.000 0.519 102 Y N -1.730 118.568 120.300 -0.003 0.000 2.470 102 Y HA 0.447 4.988 4.550 -0.015 0.000 0.341 102 Y C -1.088 174.804 175.900 -0.014 0.000 1.021 102 Y CA -1.286 56.847 58.100 0.056 0.000 1.025 102 Y CB 1.461 39.875 38.460 -0.077 0.000 1.266 102 Y HN -0.239 nan 8.280 nan 0.000 0.448 103 W N 0.641 122.006 121.300 0.109 0.000 2.882 103 W HA 0.717 5.368 4.660 -0.015 0.000 0.345 103 W C 0.255 176.831 176.519 0.095 0.000 1.125 103 W CA -1.327 56.061 57.345 0.071 0.000 1.167 103 W CB 1.479 30.957 29.460 0.030 0.000 1.431 103 W HN 0.709 nan 8.180 nan 0.000 0.543 104 G N 1.280 110.267 108.800 0.312 0.000 2.539 104 G HA2 0.254 4.205 3.960 -0.014 0.000 0.258 104 G HA3 0.254 4.205 3.960 -0.014 0.000 0.258 104 G C 0.586 175.676 174.900 0.317 0.000 1.202 104 G CA -0.413 44.817 45.100 0.216 0.000 0.851 104 G HN 0.510 nan 8.290 nan 0.000 0.556 105 Q N 0.464 120.383 119.800 0.199 0.000 2.515 105 Q HA 0.193 4.524 4.340 -0.014 0.000 0.212 105 Q C 0.791 176.894 176.000 0.172 0.000 0.970 105 Q CA 0.762 56.681 55.803 0.194 0.000 0.941 105 Q CB -0.658 28.147 28.738 0.112 0.000 0.998 105 Q HN 1.801 nan 8.270 nan 0.000 0.518 106 G N 0.308 109.148 108.800 0.066 0.000 2.767 106 G HA2 -0.161 3.791 3.960 -0.014 0.000 0.686 106 G HA3 -0.161 3.791 3.960 -0.014 0.000 0.686 106 G C -0.893 173.881 174.900 -0.210 0.000 1.213 106 G CA -0.146 44.689 45.100 -0.442 0.000 0.803 106 G HN 0.256 nan 8.290 nan 0.000 0.603 107 T N 1.012 115.451 114.554 -0.190 0.000 2.856 107 T HA 0.687 5.028 4.350 -0.014 0.000 0.283 107 T C 0.243 174.959 174.700 0.026 0.000 1.008 107 T CA 0.281 62.370 62.100 -0.018 0.000 0.997 107 T CB 1.683 70.590 68.868 0.065 0.000 0.992 107 T HN 1.329 nan 8.240 nan 0.000 0.454 108 S N 2.671 118.402 115.700 0.051 0.000 2.438 108 S HA 0.596 5.057 4.470 -0.014 0.000 0.316 108 S C -0.600 174.076 174.600 0.127 0.000 1.084 108 S CA -0.601 57.655 58.200 0.093 0.000 1.107 108 S CB 0.180 63.421 63.200 0.068 0.000 0.981 108 S HN 0.456 nan 8.310 nan 0.000 0.466 109 V N 5.375 125.405 119.914 0.193 0.000 2.417 109 V HA 0.551 4.663 4.120 -0.014 0.000 0.291 109 V C -0.045 176.158 176.094 0.182 0.000 1.024 109 V CA -0.580 61.820 62.300 0.167 0.000 0.861 109 V CB 1.702 33.621 31.823 0.159 0.000 0.985 109 V HN 0.942 nan 8.190 nan 0.000 0.436 110 T N 3.936 118.591 114.554 0.169 0.000 2.841 110 T HA 0.551 4.893 4.350 -0.014 0.000 0.285 110 T C -0.490 174.311 174.700 0.168 0.000 0.991 110 T CA -0.479 61.736 62.100 0.191 0.000 0.966 110 T CB 1.766 70.794 68.868 0.267 0.000 0.962 110 T HN 0.310 nan 8.240 nan 0.000 0.438 111 V N 3.146 123.129 119.914 0.115 0.000 2.347 111 V HA 0.763 4.874 4.120 -0.014 0.000 0.280 111 V C 0.000 176.089 176.094 -0.010 0.000 1.021 111 V CA -0.441 61.895 62.300 0.061 0.000 0.847 111 V CB 1.175 33.024 31.823 0.044 0.000 0.990 111 V HN 0.971 nan 8.190 nan 0.000 0.444 112 S N 2.853 118.517 115.700 -0.060 0.000 2.566 112 S HA 0.300 4.761 4.470 -0.014 0.000 0.273 112 S C 0.718 175.160 174.600 -0.264 0.000 1.157 112 S CA 0.038 58.086 58.200 -0.252 0.000 0.938 112 S CB 2.046 64.901 63.200 -0.575 0.000 1.087 112 S HN 0.848 nan 8.310 nan 0.000 0.474 113 S N 2.724 118.285 115.700 -0.232 0.000 2.603 113 S HA 0.331 4.792 4.470 -0.014 0.000 0.229 113 S C 0.912 175.386 174.600 -0.211 0.000 0.972 113 S CA 0.177 58.276 58.200 -0.168 0.000 0.935 113 S CB -0.440 62.689 63.200 -0.118 0.000 0.769 113 S HN 1.121 nan 8.310 nan 0.000 0.536 114 A N 1.503 124.074 122.820 -0.415 0.000 2.322 114 A HA 0.591 4.903 4.320 -0.014 0.000 0.269 114 A C 0.331 177.809 177.584 -0.178 0.000 1.094 114 A CA -0.585 51.215 52.037 -0.395 0.000 0.807 114 A CB 0.563 19.164 19.000 -0.666 0.000 1.047 114 A HN 0.434 nan 8.150 nan 0.000 0.487 115 K N -0.128 120.307 120.400 0.058 0.000 2.303 115 K HA 0.483 4.794 4.320 -0.014 0.000 0.233 115 K C -0.292 176.527 176.600 0.365 0.000 1.046 115 K CA -0.682 55.737 56.287 0.220 0.000 0.895 115 K CB 0.851 33.423 32.500 0.120 0.000 1.220 115 K HN 0.641 nan 8.250 nan 0.000 0.470 116 T N 2.006 116.738 114.554 0.297 0.000 2.849 116 T HA -0.005 4.337 4.350 -0.014 0.000 0.289 116 T C -0.355 174.505 174.700 0.267 0.000 1.010 116 T CA 0.651 62.916 62.100 0.274 0.000 1.161 116 T CB -0.070 68.879 68.868 0.136 0.000 0.989 116 T HN 0.385 nan 8.240 nan 0.000 0.523 117 T N 2.842 117.606 114.554 0.350 0.000 2.937 117 T HA 0.574 4.916 4.350 -0.014 0.000 0.297 117 T C 0.021 174.904 174.700 0.306 0.000 0.991 117 T CA -0.680 61.583 62.100 0.273 0.000 0.990 117 T CB 1.396 70.412 68.868 0.246 0.000 0.991 117 T HN 0.760 nan 8.240 nan 0.000 0.440 118 A N 5.616 128.566 122.820 0.217 0.000 2.488 118 A HA 0.584 4.896 4.320 -0.014 0.000 0.249 118 A C -2.111 175.547 177.584 0.124 0.000 1.083 118 A CA -1.062 51.092 52.037 0.195 0.000 0.768 118 A CB -0.249 18.820 19.000 0.116 0.000 1.017 118 A HN 0.509 nan 8.150 nan 0.000 0.496 119 P HA 0.224 nan 4.420 nan 0.000 0.277 119 P C -0.578 176.683 177.300 -0.065 0.000 1.240 119 P CA -0.217 62.890 63.100 0.012 0.000 0.798 119 P CB 1.045 32.654 31.700 -0.152 0.000 0.979 120 S N 0.637 116.260 115.700 -0.128 0.000 2.508 120 S HA 0.403 4.864 4.470 -0.014 0.000 0.284 120 S C 0.002 174.264 174.600 -0.564 0.000 1.192 120 S CA -0.649 57.353 58.200 -0.328 0.000 1.070 120 S CB 0.866 63.857 63.200 -0.348 0.000 1.004 120 S HN 0.232 nan 8.310 nan 0.000 0.493 121 V N 4.212 123.793 119.914 -0.554 0.000 2.378 121 V HA 0.441 4.553 4.120 -0.014 0.000 0.288 121 V C -1.463 174.412 176.094 -0.365 0.000 1.016 121 V CA -0.639 61.407 62.300 -0.424 0.000 0.840 121 V CB 0.539 32.237 31.823 -0.208 0.000 0.994 121 V HN 0.798 nan 8.190 nan 0.000 0.431 122 Y N 6.014 126.325 120.300 0.019 0.000 2.446 122 Y HA 0.661 5.203 4.550 -0.014 0.000 0.345 122 Y C -2.320 173.604 175.900 0.041 0.000 0.984 122 Y CA -3.419 54.699 58.100 0.031 0.000 1.058 122 Y CB 1.840 40.320 38.460 0.034 0.000 1.220 122 Y HN 0.401 nan 8.280 nan 0.000 0.455 123 P HA 0.388 nan 4.420 nan 0.000 0.284 123 P C -1.098 176.297 177.300 0.158 0.000 1.258 123 P CA -0.443 62.761 63.100 0.173 0.000 0.824 123 P CB 1.690 33.488 31.700 0.162 0.000 1.038 124 L N 1.672 122.981 121.223 0.143 0.000 2.353 124 L HA 0.618 4.950 4.340 -0.014 0.000 0.270 124 L C 0.388 177.287 176.870 0.048 0.000 1.003 124 L CA -0.726 54.170 54.840 0.095 0.000 0.862 124 L CB 1.318 43.429 42.059 0.087 0.000 1.221 124 L HN 0.368 nan 8.230 nan 0.000 0.430 125 A N 4.246 127.106 122.820 0.066 0.000 2.306 125 A HA 0.917 5.229 4.320 -0.014 0.000 0.330 125 A C -2.237 175.385 177.584 0.064 0.000 1.146 125 A CA -1.241 50.840 52.037 0.074 0.000 0.827 125 A CB 0.317 19.433 19.000 0.193 0.000 1.178 125 A HN 0.470 nan 8.150 nan 0.000 0.490 126 P HA 0.321 nan 4.420 nan 0.000 0.274 126 P C 0.836 178.186 177.300 0.084 0.000 1.264 126 P CA -0.323 62.817 63.100 0.066 0.000 0.795 126 P CB 0.107 31.865 31.700 0.097 0.000 1.064 127 V N -1.894 118.056 119.914 0.061 0.000 4.875 127 V HA 0.198 4.309 4.120 -0.014 0.000 0.260 127 V C 0.398 176.527 176.094 0.058 0.000 1.090 127 V CA 0.265 62.595 62.300 0.050 0.000 0.710 127 V CB -0.948 30.895 31.823 0.034 0.000 1.136 127 V HN 0.587 nan 8.190 nan 0.000 0.336 136 S N -0.196 115.516 115.700 0.020 0.000 2.489 136 S HA 0.213 4.674 4.470 -0.014 0.000 0.228 136 S C 1.072 175.687 174.600 0.024 0.000 0.995 136 S CA 0.892 59.105 58.200 0.022 0.000 0.934 136 S CB 0.153 63.363 63.200 0.016 0.000 0.771 136 S HN 0.557 nan 8.310 nan 0.000 0.522 137 S N 1.167 116.878 115.700 0.018 0.000 2.537 137 S HA 0.714 5.175 4.470 -0.014 0.000 0.301 137 S C -0.543 174.061 174.600 0.007 0.000 1.092 137 S CA -0.557 57.647 58.200 0.008 0.000 1.048 137 S CB 1.849 65.046 63.200 -0.005 0.000 1.053 137 S HN 0.611 nan 8.310 nan 0.000 0.501 138 V N 0.414 120.321 119.914 -0.011 0.000 2.709 138 V HA 0.735 4.847 4.120 -0.014 0.000 0.308 138 V C -0.425 175.590 176.094 -0.132 0.000 1.062 138 V CA -0.605 61.673 62.300 -0.036 0.000 0.901 138 V CB 1.473 33.315 31.823 0.031 0.000 1.003 138 V HN 0.695 nan 8.190 nan 0.000 0.425 139 T N 6.557 121.030 114.554 -0.135 0.000 2.799 139 T HA 0.705 5.046 4.350 -0.014 0.000 0.286 139 T C -0.263 174.280 174.700 -0.261 0.000 0.973 139 T CA -0.246 61.748 62.100 -0.175 0.000 1.035 139 T CB 0.926 69.741 68.868 -0.087 0.000 0.932 139 T HN 0.646 nan 8.240 nan 0.000 0.469 140 L N 2.199 123.203 121.223 -0.364 0.000 2.342 140 L HA 0.819 5.150 4.340 -0.014 0.000 0.271 140 L C 0.676 177.422 176.870 -0.206 0.000 1.008 140 L CA -0.980 53.629 54.840 -0.386 0.000 0.818 140 L CB 1.967 43.649 42.059 -0.628 0.000 1.296 140 L HN 0.746 nan 8.230 nan 0.000 0.427 141 G N 0.043 108.836 108.800 -0.012 0.000 2.600 141 G HA2 0.594 4.545 3.960 -0.014 0.000 0.303 141 G HA3 0.594 4.545 3.960 -0.014 0.000 0.303 141 G C -1.873 173.230 174.900 0.339 0.000 1.253 141 G CA -0.410 44.795 45.100 0.175 0.000 0.974 141 G HN 0.624 nan 8.290 nan 0.000 0.483 142 c N 1.012 119.813 118.600 0.335 0.000 2.607 142 c HA 0.626 5.188 4.570 -0.014 0.000 0.350 142 c C -1.065 173.093 174.090 0.113 0.000 1.101 142 c CA -0.759 55.687 56.329 0.195 0.000 1.282 142 c CB 0.172 42.695 42.510 0.022 0.000 1.825 142 c HN 0.764 nan 8.230 nan 0.000 0.460 143 L N 6.750 128.031 121.223 0.096 0.000 2.272 143 L HA 0.747 5.079 4.340 -0.014 0.000 0.289 143 L C -0.596 176.269 176.870 -0.007 0.000 1.032 143 L CA 0.079 54.968 54.840 0.081 0.000 0.810 143 L CB 1.608 43.759 42.059 0.154 0.000 1.205 143 L HN 0.516 nan 8.230 nan 0.000 0.422 144 V N 5.922 125.838 119.914 0.003 0.000 2.311 144 V HA 0.447 4.558 4.120 -0.014 0.000 0.275 144 V C -0.080 176.059 176.094 0.076 0.000 1.022 144 V CA -0.636 61.648 62.300 -0.028 0.000 0.830 144 V CB 1.010 32.812 31.823 -0.034 0.000 1.012 144 V HN 0.736 nan 8.190 nan 0.000 0.452 145 K N 3.515 123.918 120.400 0.004 0.000 2.324 145 K HA 0.658 4.969 4.320 -0.014 0.000 0.253 145 K C 0.360 177.010 176.600 0.084 0.000 0.932 145 K CA 0.010 56.337 56.287 0.067 0.000 0.799 145 K CB 1.794 34.339 32.500 0.075 0.000 1.154 145 K HN 0.939 nan 8.250 nan 0.000 0.425 146 G N 4.052 112.892 108.800 0.066 0.000 2.460 146 G HA2 -0.258 3.694 3.960 -0.014 0.000 0.259 146 G HA3 -0.258 3.694 3.960 -0.014 0.000 0.259 146 G C -0.984 173.987 174.900 0.118 0.000 0.959 146 G CA 0.823 45.946 45.100 0.039 0.000 1.330 146 G HN 0.708 nan 8.290 nan 0.000 0.451 147 Y N -0.753 119.585 120.300 0.062 0.000 2.677 147 Y HA 0.883 5.425 4.550 -0.013 0.000 0.334 147 Y C -0.718 175.352 175.900 0.283 0.000 1.154 147 Y CA -2.689 55.438 58.100 0.045 0.000 1.070 147 Y CB 1.413 39.726 38.460 -0.246 0.000 1.294 147 Y HN 0.868 nan 8.280 nan 0.000 0.475 148 F N 2.021 122.181 119.950 0.350 0.000 2.662 148 F HA 0.539 5.058 4.527 -0.014 0.000 0.319 148 F C -3.090 172.993 175.800 0.473 0.000 1.079 148 F CA -1.371 56.858 58.000 0.383 0.000 1.062 148 F CB 2.004 41.118 39.000 0.190 0.000 1.299 148 F HN 0.463 nan 8.300 nan 0.000 0.487 149 P HA 0.297 nan 4.420 nan 0.000 0.344 149 P C -0.966 176.353 177.300 0.032 0.000 1.282 149 P CA -0.129 62.590 63.100 -0.635 0.000 0.769 149 P CB 1.045 32.183 31.700 -0.938 0.000 1.561 150 E N -0.035 120.049 120.200 -0.195 0.000 2.392 150 E HA 0.276 4.617 4.350 -0.014 0.000 0.259 150 E C -1.770 174.800 176.600 -0.050 0.000 1.108 150 E CA -0.875 55.431 56.400 -0.156 0.000 0.916 150 E CB -0.442 29.082 29.700 -0.295 0.000 0.989 150 E HN 0.405 nan 8.360 nan 0.000 0.432 151 P HA 0.429 nan 4.420 nan 0.000 0.319 151 P C -1.016 176.261 177.300 -0.039 0.000 1.291 151 P CA -0.660 62.411 63.100 -0.047 0.000 0.817 151 P CB 1.059 32.724 31.700 -0.057 0.000 1.349 152 V N -3.991 115.845 119.914 -0.130 0.000 2.971 152 V HA 0.792 4.903 4.120 -0.014 0.000 0.309 152 V C -0.661 175.350 176.094 -0.138 0.000 1.130 152 V CA -0.677 61.509 62.300 -0.189 0.000 0.964 152 V CB 1.221 32.760 31.823 -0.474 0.000 1.029 152 V HN 0.771 nan 8.190 nan 0.000 0.427 153 T N 2.521 117.001 114.554 -0.123 0.000 2.795 153 T HA 0.764 5.106 4.350 -0.014 0.000 0.282 153 T C -0.659 173.958 174.700 -0.138 0.000 0.980 153 T CA -0.486 61.550 62.100 -0.106 0.000 1.012 153 T CB 1.413 70.230 68.868 -0.086 0.000 0.936 153 T HN 1.219 nan 8.240 nan 0.000 0.457 154 L N 3.761 124.901 121.223 -0.139 0.000 2.376 154 L HA 0.737 5.069 4.340 -0.014 0.000 0.275 154 L C -0.446 176.291 176.870 -0.222 0.000 0.987 154 L CA -0.301 54.410 54.840 -0.214 0.000 0.828 154 L CB 1.883 43.817 42.059 -0.208 0.000 1.249 154 L HN 1.132 nan 8.230 nan 0.000 0.409 155 T N -0.607 113.771 114.554 -0.294 0.000 2.903 155 T HA 0.576 4.918 4.350 -0.014 0.000 0.299 155 T C -1.315 173.195 174.700 -0.317 0.000 1.093 155 T CA -0.594 61.384 62.100 -0.203 0.000 1.002 155 T CB 1.167 69.985 68.868 -0.084 0.000 1.127 155 T HN 0.512 nan 8.240 nan 0.000 0.488 156 W N 1.039 122.330 121.300 -0.014 0.000 2.478 156 W HA 0.544 5.196 4.660 -0.014 0.000 0.318 156 W C 0.159 176.676 176.519 -0.004 0.000 1.062 156 W CA -0.407 56.932 57.345 -0.010 0.000 1.210 156 W CB 0.796 30.245 29.460 -0.018 0.000 1.325 156 W HN 0.778 nan 8.180 nan 0.000 0.496 157 N N 1.967 120.804 118.700 0.229 0.000 2.705 157 N HA -0.250 4.481 4.740 -0.014 0.000 0.255 157 N C 0.308 175.869 175.510 0.085 0.000 1.008 157 N CA 1.609 54.743 53.050 0.140 0.000 0.742 157 N CB -1.588 36.984 38.487 0.142 0.000 0.906 157 N HN 0.560 nan 8.380 nan 0.000 0.541 158 S N -3.101 112.629 115.700 0.050 0.000 3.358 158 S HA -0.205 4.257 4.470 -0.014 0.000 0.309 158 S C 1.442 176.059 174.600 0.027 0.000 1.247 158 S CA 1.965 60.178 58.200 0.022 0.000 0.961 158 S CB -1.420 61.791 63.200 0.019 0.000 1.074 158 S HN 1.576 nan 8.310 nan 0.000 0.625 159 G N -0.898 107.933 108.800 0.052 0.000 2.259 159 G HA2 -0.319 3.633 3.960 -0.014 0.000 0.217 159 G HA3 -0.319 3.633 3.960 -0.014 0.000 0.217 159 G C 0.912 175.847 174.900 0.058 0.000 1.001 159 G CA 0.609 45.739 45.100 0.052 0.000 0.627 159 G HN 0.816 nan 8.290 nan 0.000 0.501 160 S N -0.312 115.422 115.700 0.058 0.000 2.378 160 S HA -0.107 4.355 4.470 -0.014 0.000 0.229 160 S C 1.052 175.683 174.600 0.051 0.000 1.052 160 S CA 1.581 59.810 58.200 0.049 0.000 1.084 160 S CB -0.129 63.102 63.200 0.052 0.000 0.950 160 S HN 0.859 nan 8.310 nan 0.000 0.440 161 L N 1.602 122.871 121.223 0.076 0.000 2.260 161 L HA 0.356 4.687 4.340 -0.014 0.000 0.289 161 L C 0.704 177.618 176.870 0.074 0.000 1.057 161 L CA 0.176 55.049 54.840 0.056 0.000 0.811 161 L CB 1.106 43.193 42.059 0.048 0.000 1.184 161 L HN 0.185 nan 8.230 nan 0.000 0.429 162 S N 0.224 115.939 115.700 0.027 0.000 2.769 162 S HA 0.170 4.632 4.470 -0.014 0.000 0.258 162 S C 0.456 175.038 174.600 -0.029 0.000 1.080 162 S CA 0.255 58.470 58.200 0.026 0.000 0.943 162 S CB -0.207 63.005 63.200 0.021 0.000 0.893 162 S HN 0.610 nan 8.310 nan 0.000 0.490 163 S N 1.205 116.876 115.700 -0.048 0.000 2.565 163 S HA 0.602 5.063 4.470 -0.014 0.000 0.276 163 S C 1.111 175.644 174.600 -0.113 0.000 1.326 163 S CA 0.145 58.299 58.200 -0.076 0.000 1.045 163 S CB 0.532 63.700 63.200 -0.054 0.000 0.918 163 S HN 1.735 nan 8.310 nan 0.000 0.505 164 G N 0.682 109.392 108.800 -0.150 0.000 2.149 164 G HA2 -0.171 3.780 3.960 -0.014 0.000 0.235 164 G HA3 -0.171 3.780 3.960 -0.014 0.000 0.235 164 G C -0.188 174.575 174.900 -0.229 0.000 1.018 164 G CA -0.049 44.952 45.100 -0.166 0.000 0.728 164 G HN 1.083 nan 8.290 nan 0.000 0.508 165 V N 1.161 120.903 119.914 -0.287 0.000 2.667 165 V HA 0.690 4.801 4.120 -0.014 0.000 0.308 165 V C -0.132 175.723 176.094 -0.397 0.000 1.048 165 V CA -0.984 61.183 62.300 -0.221 0.000 0.928 165 V CB 1.931 33.733 31.823 -0.036 0.000 1.004 165 V HN 0.358 nan 8.190 nan 0.000 0.444 166 H N 1.734 120.833 119.070 0.049 0.000 2.991 166 H HA 0.327 4.875 4.556 -0.014 0.000 0.304 166 H C -0.694 174.651 175.328 0.027 0.000 1.040 166 H CA -0.355 55.647 56.048 -0.076 0.000 1.410 166 H CB 1.811 31.482 29.762 -0.152 0.000 1.529 166 H HN 0.544 nan 8.280 nan 0.000 0.509 167 T N 5.045 119.640 114.554 0.068 0.000 2.738 167 T HA 0.256 4.598 4.350 -0.014 0.000 0.298 167 T C 0.483 175.217 174.700 0.057 0.000 0.962 167 T CA -0.366 61.831 62.100 0.163 0.000 0.972 167 T CB -0.150 68.782 68.868 0.108 0.000 0.928 167 T HN 0.192 nan 8.240 nan 0.000 0.474 168 F N 4.060 124.078 119.950 0.114 0.000 2.418 168 F HA 0.345 4.863 4.527 -0.015 0.000 0.341 168 F C -1.578 174.269 175.800 0.078 0.000 1.120 168 F CA -2.438 55.617 58.000 0.092 0.000 1.232 168 F CB 0.163 39.213 39.000 0.083 0.000 1.175 168 F HN 0.332 nan 8.300 nan 0.000 0.569 169 P HA 0.096 nan 4.420 nan 0.000 0.266 169 P C -0.857 176.549 177.300 0.176 0.000 1.195 169 P CA -0.269 62.920 63.100 0.148 0.000 0.768 169 P CB 0.447 32.219 31.700 0.120 0.000 0.838 170 A N 2.973 125.880 122.820 0.146 0.000 2.445 170 A HA 0.355 4.667 4.320 -0.014 0.000 0.242 170 A C -0.178 177.537 177.584 0.219 0.000 1.075 170 A CA -0.015 52.129 52.037 0.179 0.000 0.777 170 A CB 0.022 19.095 19.000 0.120 0.000 1.013 170 A HN 0.387 nan 8.150 nan 0.000 0.493 171 V N 3.535 123.584 119.914 0.226 0.000 2.487 171 V HA 0.305 4.416 4.120 -0.014 0.000 0.298 171 V C -0.012 176.159 176.094 0.129 0.000 1.028 171 V CA -0.521 61.886 62.300 0.177 0.000 0.860 171 V CB 1.547 33.429 31.823 0.099 0.000 0.991 171 V HN 0.823 nan 8.190 nan 0.000 0.427 172 L N 5.093 126.335 121.223 0.032 0.000 2.290 172 L HA 0.556 4.888 4.340 -0.014 0.000 0.284 172 L C -0.200 176.562 176.870 -0.181 0.000 1.078 172 L CA 0.144 54.802 54.840 -0.303 0.000 0.815 172 L CB 1.068 42.870 42.059 -0.429 0.000 1.162 172 L HN 0.879 nan 8.230 nan 0.000 0.435 173 Q N 3.701 123.379 119.800 -0.203 0.000 2.263 173 Q HA 0.209 4.541 4.340 -0.014 0.000 0.262 173 Q C -0.427 175.487 176.000 -0.143 0.000 0.984 173 Q CA -0.501 55.225 55.803 -0.129 0.000 0.813 173 Q CB 1.786 30.480 28.738 -0.074 0.000 1.299 173 Q HN 0.681 nan 8.270 nan 0.000 0.428 174 S N 4.101 119.726 115.700 -0.125 0.000 3.682 174 S HA -0.180 4.281 4.470 -0.014 0.000 0.354 174 S C -0.156 174.340 174.600 -0.174 0.000 1.034 174 S CA 1.218 59.346 58.200 -0.122 0.000 1.084 174 S CB -1.242 61.905 63.200 -0.088 0.000 0.903 174 S HN 1.037 nan 8.310 nan 0.000 0.470 175 D N -2.392 117.866 120.400 -0.237 0.000 2.837 175 D HA -0.207 4.424 4.640 -0.014 0.000 0.195 175 D C 0.064 176.103 176.300 -0.435 0.000 1.033 175 D CA 1.643 55.434 54.000 -0.349 0.000 1.021 175 D CB -0.858 39.758 40.800 -0.308 0.000 1.101 175 D HN 0.544 nan 8.370 nan 0.000 0.431 176 L N 0.319 121.348 121.223 -0.323 0.000 2.342 176 L HA 0.472 4.804 4.340 -0.014 0.000 0.271 176 L C -0.003 176.652 176.870 -0.357 0.000 1.008 176 L CA -0.967 53.709 54.840 -0.274 0.000 0.818 176 L CB 1.185 43.159 42.059 -0.141 0.000 1.296 176 L HN -0.192 nan 8.230 nan 0.000 0.427 177 Y N 0.385 120.464 120.300 -0.368 0.000 2.307 177 Y HA 0.445 4.987 4.550 -0.013 0.000 0.324 177 Y C 0.462 176.048 175.900 -0.524 0.000 1.238 177 Y CA -0.124 57.637 58.100 -0.565 0.000 1.280 177 Y CB 1.753 39.581 38.460 -1.053 0.000 1.248 177 Y HN 0.399 nan 8.280 nan 0.000 0.508 178 T N 3.909 118.437 114.554 -0.044 0.000 2.933 178 T HA 0.607 4.949 4.350 -0.014 0.000 0.305 178 T C -1.683 173.115 174.700 0.165 0.000 1.092 178 T CA -0.719 61.424 62.100 0.071 0.000 1.008 178 T CB 1.318 70.214 68.868 0.048 0.000 1.102 178 T HN 0.554 nan 8.240 nan 0.000 0.469 179 L N 2.460 123.807 121.223 0.207 0.000 2.445 179 L HA 0.809 5.141 4.340 -0.014 0.000 0.262 179 L C -0.730 176.223 176.870 0.137 0.000 0.974 179 L CA -0.428 54.528 54.840 0.192 0.000 0.822 179 L CB 1.947 44.145 42.059 0.232 0.000 1.339 179 L HN 0.827 nan 8.230 nan 0.000 0.409 180 S N 1.987 117.771 115.700 0.140 0.000 2.638 180 S HA 0.864 5.325 4.470 -0.014 0.000 0.302 180 S C -0.713 174.045 174.600 0.263 0.000 1.096 180 S CA -0.678 57.588 58.200 0.111 0.000 0.953 180 S CB 1.901 65.070 63.200 -0.051 0.000 1.107 180 S HN 0.692 nan 8.310 nan 0.000 0.503 181 S N 0.623 116.500 115.700 0.295 0.000 2.562 181 S HA 0.651 5.113 4.470 -0.014 0.000 0.274 181 S C -0.833 174.074 174.600 0.511 0.000 1.160 181 S CA -0.451 58.033 58.200 0.473 0.000 0.933 181 S CB 1.027 64.453 63.200 0.377 0.000 1.100 181 S HN 1.384 nan 8.310 nan 0.000 0.468 182 S N 2.630 118.625 115.700 0.492 0.000 2.664 182 S HA 0.905 5.366 4.470 -0.014 0.000 0.304 182 S C -0.689 173.926 174.600 0.025 0.000 1.099 182 S CA -0.744 57.610 58.200 0.256 0.000 1.003 182 S CB 1.654 65.004 63.200 0.250 0.000 1.092 182 S HN 1.484 nan 8.310 nan 0.000 0.525 183 V N 1.173 120.903 119.914 -0.305 0.000 2.752 183 V HA 0.643 4.755 4.120 -0.014 0.000 0.302 183 V C -1.361 174.498 176.094 -0.392 0.000 1.133 183 V CA -0.126 61.850 62.300 -0.540 0.000 0.919 183 V CB 1.944 32.983 31.823 -1.308 0.000 1.026 183 V HN 1.147 nan 8.190 nan 0.000 0.429 184 T N 6.598 121.001 114.554 -0.252 0.000 2.792 184 T HA 0.740 5.081 4.350 -0.014 0.000 0.280 184 T C -0.232 174.374 174.700 -0.157 0.000 0.990 184 T CA -0.257 61.738 62.100 -0.175 0.000 0.960 184 T CB 1.370 70.191 68.868 -0.078 0.000 0.939 184 T HN 1.127 nan 8.240 nan 0.000 0.439 185 V N 0.064 119.893 119.914 -0.141 0.000 3.145 185 V HA 0.859 4.971 4.120 -0.014 0.000 0.311 185 V C 0.245 176.323 176.094 -0.027 0.000 1.238 185 V CA -1.353 60.898 62.300 -0.081 0.000 1.066 185 V CB 1.231 33.010 31.823 -0.075 0.000 1.144 185 V HN 0.858 nan 8.190 nan 0.000 0.465 186 T N -1.018 113.539 114.554 0.004 0.000 2.749 186 T HA 0.259 4.600 4.350 -0.014 0.000 0.295 186 T C 1.233 175.971 174.700 0.063 0.000 0.936 186 T CA 0.349 62.464 62.100 0.026 0.000 1.060 186 T CB 0.666 69.547 68.868 0.021 0.000 0.904 186 T HN 1.565 nan 8.240 nan 0.000 0.500 187 S N 2.774 118.517 115.700 0.071 0.000 2.481 187 S HA -0.226 4.235 4.470 -0.014 0.000 0.253 187 S C 1.928 176.588 174.600 0.100 0.000 0.998 187 S CA 1.228 59.495 58.200 0.112 0.000 0.972 187 S CB -1.048 62.205 63.200 0.089 0.000 0.751 187 S HN 0.968 nan 8.310 nan 0.000 0.515 188 S N 1.293 117.034 115.700 0.068 0.000 2.470 188 S HA -0.038 4.424 4.470 -0.014 0.000 0.225 188 S C 1.866 176.499 174.600 0.054 0.000 1.006 188 S CA 0.734 58.962 58.200 0.046 0.000 0.934 188 S CB -0.981 62.236 63.200 0.030 0.000 0.778 188 S HN 0.812 nan 8.310 nan 0.000 0.517 189 T N -3.509 111.096 114.554 0.085 0.000 3.054 189 T HA 0.150 4.492 4.350 -0.014 0.000 0.259 189 T C -0.047 174.755 174.700 0.170 0.000 1.092 189 T CA -0.231 61.928 62.100 0.098 0.000 1.121 189 T CB -0.340 68.579 68.868 0.085 0.000 0.912 189 T HN 0.568 nan 8.240 nan 0.000 0.489 190 W N 2.744 124.037 121.300 -0.011 0.000 2.785 190 W HA 0.548 5.199 4.660 -0.014 0.000 0.333 190 W C -2.529 173.988 176.519 -0.003 0.000 1.062 190 W CA -2.493 54.847 57.345 -0.008 0.000 1.233 190 W CB 2.106 31.555 29.460 -0.018 0.000 1.413 190 W HN -0.208 nan 8.180 nan 0.000 0.489 191 P HA 0.068 nan 4.420 nan 0.000 0.253 191 P C 0.676 177.741 177.300 -0.393 0.000 1.459 191 P CA 0.377 62.771 63.100 -1.177 0.000 0.908 191 P CB 0.447 31.360 31.700 -1.310 0.000 1.470 192 S N -0.077 115.517 115.700 -0.177 0.000 2.370 192 S HA -0.147 4.315 4.470 -0.014 0.000 0.226 192 S C 0.923 175.513 174.600 -0.017 0.000 1.033 192 S CA 1.213 59.368 58.200 -0.074 0.000 1.011 192 S CB -0.369 62.816 63.200 -0.025 0.000 0.852 192 S HN 0.437 nan 8.310 nan 0.000 0.457 193 Q N 1.175 121.004 119.800 0.049 0.000 2.333 193 Q HA 0.408 4.740 4.340 -0.014 0.000 0.265 193 Q C -0.929 175.170 176.000 0.165 0.000 0.989 193 Q CA -0.284 55.573 55.803 0.091 0.000 0.842 193 Q CB 1.679 30.473 28.738 0.093 0.000 1.262 193 Q HN 0.068 nan 8.270 nan 0.000 0.451 194 S N 3.224 119.003 115.700 0.131 0.000 2.670 194 S HA 0.011 4.473 4.470 -0.014 0.000 0.308 194 S C 0.059 174.787 174.600 0.213 0.000 1.232 194 S CA 0.159 58.461 58.200 0.169 0.000 1.126 194 S CB -0.039 63.230 63.200 0.115 0.000 0.897 194 S HN 0.386 nan 8.310 nan 0.000 0.508 195 I N 4.393 125.142 120.570 0.299 0.000 2.307 195 I HA 0.261 4.422 4.170 -0.014 0.000 0.289 195 I C 0.639 176.926 176.117 0.283 0.000 1.021 195 I CA -0.031 61.418 61.300 0.248 0.000 1.224 195 I CB 0.529 38.600 38.000 0.118 0.000 1.376 195 I HN 0.414 nan 8.210 nan 0.000 0.470 196 T N 5.068 119.791 114.554 0.282 0.000 2.885 196 T HA 0.284 4.626 4.350 -0.014 0.000 0.285 196 T C -0.451 174.377 174.700 0.214 0.000 1.019 196 T CA -0.358 61.878 62.100 0.226 0.000 1.010 196 T CB 2.122 71.065 68.868 0.124 0.000 1.022 196 T HN 0.667 nan 8.240 nan 0.000 0.466 197 c N 3.653 122.251 118.600 -0.004 0.000 2.295 197 c HA 0.537 5.098 4.570 -0.014 0.000 0.331 197 c C -0.155 173.746 174.090 -0.316 0.000 1.280 197 c CA -0.774 55.279 56.329 -0.460 0.000 1.746 197 c CB -1.414 40.782 42.510 -0.523 0.000 2.328 197 c HN 0.929 nan 8.230 nan 0.000 0.521 198 N N 4.221 122.700 118.700 -0.368 0.000 2.511 198 N HA 0.503 5.234 4.740 -0.014 0.000 0.249 198 N C -1.072 174.294 175.510 -0.240 0.000 0.971 198 N CA -0.460 52.455 53.050 -0.226 0.000 0.938 198 N CB 1.588 39.985 38.487 -0.150 0.000 1.131 198 N HN 0.472 nan 8.380 nan 0.000 0.505 199 V N 1.204 120.999 119.914 -0.198 0.000 2.547 199 V HA 0.854 4.965 4.120 -0.014 0.000 0.299 199 V C -0.090 175.922 176.094 -0.136 0.000 1.040 199 V CA -0.764 61.424 62.300 -0.188 0.000 0.913 199 V CB 1.424 33.129 31.823 -0.196 0.000 0.992 199 V HN 0.698 nan 8.190 nan 0.000 0.449 200 A N 2.588 125.331 122.820 -0.127 0.000 2.408 200 A HA 0.634 4.946 4.320 -0.014 0.000 0.295 200 A C -0.888 176.663 177.584 -0.056 0.000 1.040 200 A CA -0.475 51.511 52.037 -0.085 0.000 0.707 200 A CB 0.997 19.949 19.000 -0.080 0.000 1.235 200 A HN 0.993 nan 8.150 nan 0.000 0.418 201 H N 4.755 123.726 119.070 -0.165 0.000 2.645 201 H HA 0.270 4.817 4.556 -0.015 0.000 0.257 201 H C -2.177 173.084 175.328 -0.112 0.000 1.269 201 H CA -2.025 53.915 56.048 -0.180 0.000 1.409 201 H CB 1.388 31.018 29.762 -0.220 0.000 1.434 201 H HN 0.374 nan 8.280 nan 0.000 0.505 202 P HA -0.287 nan 4.420 nan 0.000 0.218 202 P C 1.486 178.593 177.300 -0.322 0.000 1.165 202 P CA 2.570 65.530 63.100 -0.234 0.000 0.922 202 P CB 0.133 31.729 31.700 -0.173 0.000 0.794 203 A N -0.297 122.214 122.820 -0.514 0.000 1.903 203 A HA -0.251 4.061 4.320 -0.014 0.000 0.219 203 A C 2.109 179.528 177.584 -0.276 0.000 1.191 203 A CA 2.915 54.717 52.037 -0.392 0.000 0.638 203 A CB -1.659 17.091 19.000 -0.416 0.000 0.823 203 A HN 0.402 nan 8.150 nan 0.000 0.451 204 S N -1.486 114.011 115.700 -0.338 0.000 2.660 204 S HA 0.313 4.775 4.470 -0.014 0.000 0.227 204 S C 0.525 175.082 174.600 -0.071 0.000 0.948 204 S CA 0.602 58.746 58.200 -0.092 0.000 0.948 204 S CB -0.349 62.892 63.200 0.068 0.000 0.779 204 S HN 0.751 nan 8.310 nan 0.000 0.487 205 S N 1.826 117.456 115.700 -0.116 0.000 3.491 205 S HA -0.145 4.317 4.470 -0.014 0.000 0.371 205 S C 0.448 175.020 174.600 -0.046 0.000 0.980 205 S CA 1.024 59.178 58.200 -0.076 0.000 1.204 205 S CB -2.369 60.800 63.200 -0.052 0.000 0.915 205 S HN 1.048 nan 8.310 nan 0.000 0.482 206 T N -1.141 113.389 114.554 -0.040 0.000 2.859 206 T HA 0.699 5.040 4.350 -0.014 0.000 0.281 206 T C -0.596 174.086 174.700 -0.030 0.000 1.005 206 T CA -0.932 61.158 62.100 -0.017 0.000 1.025 206 T CB 1.928 70.805 68.868 0.015 0.000 0.977 206 T HN 0.225 nan 8.240 nan 0.000 0.458 207 K N 2.306 122.686 120.400 -0.033 0.000 2.723 207 K HA 0.466 4.777 4.320 -0.014 0.000 0.229 207 K C -1.335 175.238 176.600 -0.045 0.000 1.022 207 K CA -0.637 55.623 56.287 -0.045 0.000 1.045 207 K CB 1.912 34.387 32.500 -0.041 0.000 1.227 207 K HN 0.462 nan 8.250 nan 0.000 0.516 208 V N 2.279 122.158 119.914 -0.060 0.000 2.407 208 V HA 0.232 4.344 4.120 -0.014 0.000 0.278 208 V C -0.352 175.703 176.094 -0.066 0.000 1.037 208 V CA -0.668 61.598 62.300 -0.056 0.000 0.900 208 V CB 1.426 33.210 31.823 -0.065 0.000 0.983 208 V HN 0.550 nan 8.190 nan 0.000 0.459 209 D N 4.057 124.433 120.400 -0.041 0.000 2.414 209 D HA 0.420 5.051 4.640 -0.014 0.000 0.232 209 D C -0.294 175.999 176.300 -0.011 0.000 1.070 209 D CA -0.517 53.462 54.000 -0.035 0.000 0.839 209 D CB 1.838 42.629 40.800 -0.015 0.000 1.079 209 D HN 0.320 nan 8.370 nan 0.000 0.521 210 K N 1.744 122.135 120.400 -0.016 0.000 2.425 210 K HA 0.197 4.508 4.320 -0.014 0.000 0.259 210 K C -0.486 176.158 176.600 0.074 0.000 0.978 210 K CA -0.718 55.586 56.287 0.029 0.000 0.883 210 K CB 1.029 33.543 32.500 0.025 0.000 1.110 210 K HN 0.089 nan 8.250 nan 0.000 0.436 211 K N 4.727 125.187 120.400 0.099 0.000 2.276 211 K HA 0.196 4.507 4.320 -0.014 0.000 0.283 211 K C -0.579 176.131 176.600 0.183 0.000 1.044 211 K CA -0.581 55.792 56.287 0.144 0.000 0.944 211 K CB 0.475 33.050 32.500 0.125 0.000 1.012 211 K HN 0.482 nan 8.250 nan 0.000 0.472 212 I N 4.600 125.317 120.570 0.246 0.000 2.363 212 I HA 0.065 4.226 4.170 -0.014 0.000 0.292 212 I C 0.022 176.367 176.117 0.379 0.000 1.075 212 I CA 0.418 61.884 61.300 0.277 0.000 1.333 212 I CB 0.837 38.969 38.000 0.221 0.000 1.415 212 I HN 0.546 nan 8.210 nan 0.000 0.502 213 E N 7.252 127.624 120.200 0.287 0.000 2.195 213 E HA 0.576 4.917 4.350 -0.014 0.000 0.271 213 E C -2.131 174.617 176.600 0.247 0.000 0.923 213 E CA -1.693 54.851 56.400 0.240 0.000 0.790 213 E CB 1.115 30.894 29.700 0.132 0.000 1.155 213 E HN 0.361 nan 8.360 nan 0.000 0.402 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.180 63.100 0.134 0.000 0.800 214 P CB 0.000 31.663 31.700 -0.062 0.000 0.726