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 3o13_1_A DATA FIRST_RESID 34 DATA SEQUENCE EVRSQATQDL SEYYKGRGFE LTNVTGYKYG NKVTFIDNSQ QIDVTLTGNE DATA SEQUENCE KLTVKDDDEV SNVDVFVVRE GSXXSAITTS IGGITKTNGT QHKDTVQNVN DATA SEQUENCE LSVSKSXXXX XTSVTSEYYS IYKEEISLKE LDFKLRKHLI DKHDLYKTEP DATA SEQUENCE KDSKIRITXK NGGYYTFELN KKLQPHRXGD TIDSRNIEKI EVNL 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.611 176.600 0.018 0.000 1.382 34 E CA 0.000 56.409 56.400 0.015 0.000 0.976 34 E CB 0.000 29.710 29.700 0.017 0.000 0.812 35 V N 1.873 121.798 119.914 0.019 0.000 2.583 35 V HA 0.409 4.530 4.120 0.001 0.000 0.287 35 V C -0.002 176.108 176.094 0.027 0.000 1.051 35 V CA 0.027 62.339 62.300 0.020 0.000 1.010 35 V CB 0.492 32.326 31.823 0.018 0.000 0.988 35 V HN 0.554 nan 8.190 nan 0.000 0.478 36 R N 2.305 122.820 120.500 0.026 0.000 2.533 36 R HA 0.607 4.948 4.340 0.001 0.000 0.288 36 R C -0.415 175.896 176.300 0.019 0.000 1.039 36 R CA -0.463 55.655 56.100 0.030 0.000 0.909 36 R CB 1.576 31.900 30.300 0.040 0.000 1.195 36 R HN 0.667 nan 8.270 nan 0.000 0.438 37 S N 1.219 116.928 115.700 0.015 0.000 2.624 37 S HA -0.041 4.430 4.470 0.001 0.000 0.263 37 S C 0.993 175.591 174.600 -0.003 0.000 1.287 37 S CA -0.414 57.790 58.200 0.006 0.000 0.990 37 S CB 1.615 64.818 63.200 0.005 0.000 0.950 37 S HN 0.779 nan 8.310 nan 0.000 0.561 38 Q N 1.086 120.883 119.800 -0.005 0.000 2.170 38 Q HA -0.018 4.323 4.340 0.001 0.000 0.203 38 Q C 2.117 178.103 176.000 -0.023 0.000 0.976 38 Q CA 2.088 57.885 55.803 -0.010 0.000 0.858 38 Q CB -1.076 27.659 28.738 -0.006 0.000 0.907 38 Q HN 0.911 nan 8.270 nan 0.000 0.433 39 A N -0.830 121.975 122.820 -0.026 0.000 1.902 39 A HA -0.196 4.125 4.320 0.001 0.000 0.217 39 A C 2.300 179.834 177.584 -0.082 0.000 1.181 39 A CA 2.023 54.035 52.037 -0.042 0.000 0.623 39 A CB -1.070 17.914 19.000 -0.027 0.000 0.818 39 A HN 0.479 nan 8.150 nan 0.000 0.443 40 T N -0.611 113.898 114.554 -0.076 0.000 2.777 40 T HA -0.153 4.198 4.350 0.001 0.000 0.266 40 T C 2.121 176.718 174.700 -0.172 0.000 1.040 40 T CA 1.709 63.726 62.100 -0.138 0.000 1.141 40 T CB -0.231 68.622 68.868 -0.024 0.000 0.868 40 T HN 0.550 nan 8.240 nan 0.000 0.444 41 Q N 1.530 121.286 119.800 -0.073 0.000 2.084 41 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 41 Q C 1.671 177.644 176.000 -0.045 0.000 0.978 41 Q CA 1.697 57.477 55.803 -0.040 0.000 0.844 41 Q CB -0.569 28.163 28.738 -0.010 0.000 0.898 41 Q HN 0.394 nan 8.270 nan 0.000 0.426 42 D N -0.347 120.021 120.400 -0.053 0.000 2.144 42 D HA -0.109 4.532 4.640 0.001 0.000 0.200 42 D C 1.901 178.178 176.300 -0.038 0.000 0.978 42 D CA 0.871 54.851 54.000 -0.032 0.000 0.833 42 D CB -0.144 40.634 40.800 -0.037 0.000 0.961 42 D HN 0.298 nan 8.370 nan 0.000 0.470 43 L N 0.380 121.515 121.223 -0.146 0.000 2.046 43 L HA -0.164 4.177 4.340 0.001 0.000 0.208 43 L C 2.552 179.391 176.870 -0.052 0.000 1.077 43 L CA 1.061 55.797 54.840 -0.172 0.000 0.747 43 L CB -0.423 41.273 42.059 -0.605 0.000 0.896 43 L HN 0.015 nan 8.230 nan 0.000 0.432 44 S N -0.144 115.441 115.700 -0.191 0.000 2.356 44 S HA -0.246 4.225 4.470 0.001 0.000 0.223 44 S C 2.209 176.883 174.600 0.123 0.000 1.032 44 S CA 1.739 59.984 58.200 0.075 0.000 1.005 44 S CB -0.174 63.072 63.200 0.077 0.000 0.867 44 S HN 0.482 nan 8.310 nan 0.000 0.449 45 E N 0.279 120.526 120.200 0.078 0.000 2.085 45 E HA -0.194 4.157 4.350 0.001 0.000 0.194 45 E C 1.788 178.454 176.600 0.109 0.000 0.994 45 E CA 1.666 58.116 56.400 0.082 0.000 0.801 45 E CB -1.439 28.298 29.700 0.062 0.000 0.743 45 E HN 0.866 nan 8.360 nan 0.000 0.453 46 Y N -0.540 119.752 120.300 -0.014 0.000 2.145 46 Y HA -0.148 4.403 4.550 0.001 0.000 0.286 46 Y C 2.083 177.929 175.900 -0.090 0.000 1.145 46 Y CA 2.058 60.113 58.100 -0.075 0.000 1.148 46 Y CB -0.198 38.135 38.460 -0.211 0.000 0.981 46 Y HN 0.314 nan 8.280 nan 0.000 0.507 47 Y N -0.120 120.192 120.300 0.021 0.000 2.511 47 Y HA 0.084 4.635 4.550 0.001 0.000 0.279 47 Y C 1.792 177.485 175.900 -0.346 0.000 1.157 47 Y CA 0.681 58.562 58.100 -0.364 0.000 1.300 47 Y CB 0.000 38.376 38.460 -0.140 0.000 1.052 47 Y HN 0.032 nan 8.280 nan 0.000 0.529 48 K N -0.275 120.141 120.400 0.026 0.000 2.404 48 K HA 0.163 4.484 4.320 0.001 0.000 0.194 48 K C 1.222 177.865 176.600 0.073 0.000 1.023 48 K CA 0.102 56.418 56.287 0.048 0.000 1.094 48 K CB 0.232 32.775 32.500 0.072 0.000 0.841 48 K HN 0.200 nan 8.250 nan 0.000 0.523 49 G N 1.165 110.014 108.800 0.081 0.000 2.621 49 G HA2 0.058 4.019 3.960 0.001 0.000 0.271 49 G HA3 0.058 4.019 3.960 0.001 0.000 0.271 49 G C -0.801 174.229 174.900 0.216 0.000 1.236 49 G CA -0.521 44.643 45.100 0.106 0.000 0.958 49 G HN 0.184 nan 8.290 nan 0.000 0.512 50 R N -0.251 120.310 120.500 0.102 0.000 2.316 50 R HA 0.450 4.791 4.340 0.001 0.000 0.314 50 R C 0.152 176.439 176.300 -0.021 0.000 1.069 50 R CA 0.074 56.226 56.100 0.087 0.000 0.959 50 R CB 0.174 30.489 30.300 0.025 0.000 0.987 50 R HN 0.521 nan 8.270 nan 0.000 0.446 51 G N 4.640 113.418 108.800 -0.037 0.000 2.470 51 G HA2 0.553 4.514 3.960 0.001 0.000 0.320 51 G HA3 0.553 4.514 3.960 0.001 0.000 0.320 51 G C -1.269 173.473 174.900 -0.262 0.000 1.245 51 G CA -0.688 44.088 45.100 -0.540 0.000 0.935 51 G HN 0.582 nan 8.290 nan 0.000 0.476 52 F N -0.274 119.281 119.950 -0.660 0.000 2.613 52 F HA 0.812 5.340 4.527 0.002 0.000 0.314 52 F C -0.604 174.981 175.800 -0.358 0.000 1.075 52 F CA -1.882 55.911 58.000 -0.345 0.000 0.945 52 F CB 1.896 40.765 39.000 -0.219 0.000 1.310 52 F HN 0.487 nan 8.300 nan 0.000 0.467 53 E N 2.011 122.185 120.200 -0.044 0.000 2.179 53 E HA 0.584 4.934 4.350 0.001 0.000 0.275 53 E C -1.656 174.912 176.600 -0.053 0.000 0.945 53 E CA -0.824 55.527 56.400 -0.083 0.000 0.792 53 E CB 1.516 31.257 29.700 0.069 0.000 1.125 53 E HN 0.792 nan 8.360 nan 0.000 0.397 54 L N 3.215 124.340 121.223 -0.165 0.000 2.295 54 L HA 0.406 4.747 4.340 0.001 0.000 0.285 54 L C -0.176 176.632 176.870 -0.103 0.000 1.035 54 L CA -0.612 54.155 54.840 -0.123 0.000 0.806 54 L CB 1.804 43.714 42.059 -0.248 0.000 1.214 54 L HN 0.514 nan 8.230 nan 0.000 0.426 55 T N 1.941 116.465 114.554 -0.049 0.000 2.797 55 T HA 0.191 4.542 4.350 0.001 0.000 0.279 55 T C 0.253 174.939 174.700 -0.023 0.000 0.991 55 T CA -0.339 61.740 62.100 -0.035 0.000 0.979 55 T CB 0.900 69.756 68.868 -0.019 0.000 0.943 55 T HN 0.636 nan 8.240 nan 0.000 0.444 56 N N 1.808 120.497 118.700 -0.019 0.000 2.688 56 N HA -0.158 4.583 4.740 0.001 0.000 0.258 56 N C -0.263 175.255 175.510 0.013 0.000 1.016 56 N CA 0.756 53.804 53.050 -0.002 0.000 0.747 56 N CB -1.286 37.199 38.487 -0.002 0.000 0.895 56 N HN 0.538 nan 8.380 nan 0.000 0.543 57 V N -2.597 117.332 119.914 0.025 0.000 3.093 57 V HA 0.847 4.968 4.120 0.001 0.000 0.320 57 V C 0.828 176.996 176.094 0.123 0.000 1.093 57 V CA -0.594 61.752 62.300 0.076 0.000 1.016 57 V CB 2.105 33.976 31.823 0.080 0.000 1.096 57 V HN 0.165 nan 8.190 nan 0.000 0.452 58 T N 1.282 115.898 114.554 0.104 0.000 2.829 58 T HA 0.804 5.154 4.350 0.001 0.000 0.280 58 T C 0.106 174.680 174.700 -0.210 0.000 0.999 58 T CA 0.190 62.255 62.100 -0.058 0.000 0.983 58 T CB 1.338 70.121 68.868 -0.143 0.000 0.968 58 T HN 1.360 nan 8.240 nan 0.000 0.446 59 G N 1.148 109.589 108.800 -0.598 0.000 2.818 59 G HA2 0.693 4.654 3.960 0.001 0.000 0.286 59 G HA3 0.693 4.654 3.960 0.001 0.000 0.286 59 G C -2.167 172.086 174.900 -1.078 0.000 1.364 59 G CA -0.635 43.821 45.100 -1.073 0.000 0.938 59 G HN 0.561 nan 8.290 nan 0.000 0.490 60 Y N -0.157 119.924 120.300 -0.366 0.000 2.346 60 Y HA 0.480 5.031 4.550 0.001 0.000 0.332 60 Y C 0.363 176.181 175.900 -0.137 0.000 0.985 60 Y CA -0.873 57.121 58.100 -0.178 0.000 1.112 60 Y CB 2.424 40.820 38.460 -0.107 0.000 1.170 60 Y HN 0.460 nan 8.280 nan 0.000 0.447 61 K N 2.974 123.404 120.400 0.050 0.000 2.205 61 K HA 0.395 4.716 4.320 0.001 0.000 0.279 61 K C -1.896 174.789 176.600 0.141 0.000 1.027 61 K CA -0.511 55.802 56.287 0.043 0.000 0.932 61 K CB 0.740 33.242 32.500 0.003 0.000 1.032 61 K HN 0.759 nan 8.250 nan 0.000 0.466 62 Y N 3.844 124.144 120.300 0.001 0.000 2.361 62 Y HA 0.337 4.889 4.550 0.002 0.000 0.328 62 Y C 0.228 176.130 175.900 0.004 0.000 1.044 62 Y CA 0.599 58.701 58.100 0.004 0.000 1.085 62 Y CB 1.471 39.932 38.460 0.002 0.000 1.194 62 Y HN 0.976 nan 8.280 nan 0.000 0.438 63 G N 4.714 113.235 108.800 -0.465 0.000 2.596 63 G HA2 -0.413 3.548 3.960 0.001 0.000 0.295 63 G HA3 -0.413 3.548 3.960 0.001 0.000 0.295 63 G C 0.300 175.147 174.900 -0.089 0.000 1.240 63 G CA 0.582 45.524 45.100 -0.263 0.000 0.985 63 G HN 1.259 nan 8.290 nan 0.000 0.555 64 N N 1.220 119.904 118.700 -0.028 0.000 2.327 64 N HA 0.192 4.933 4.740 0.001 0.000 0.231 64 N C 0.123 175.651 175.510 0.031 0.000 1.130 64 N CA 0.488 53.540 53.050 0.003 0.000 0.845 64 N CB 0.301 38.793 38.487 0.009 0.000 1.073 64 N HN 0.737 nan 8.380 nan 0.000 0.496 65 K N -0.103 120.324 120.400 0.046 0.000 2.378 65 K HA 0.511 4.832 4.320 0.001 0.000 0.252 65 K C -1.233 175.392 176.600 0.042 0.000 0.931 65 K CA -0.861 55.462 56.287 0.061 0.000 0.794 65 K CB 2.962 35.511 32.500 0.082 0.000 1.181 65 K HN -0.170 nan 8.250 nan 0.000 0.425 66 V N 2.179 122.108 119.914 0.024 0.000 2.409 66 V HA 0.290 4.411 4.120 0.001 0.000 0.291 66 V C -0.367 175.633 176.094 -0.155 0.000 1.020 66 V CA -0.738 61.500 62.300 -0.104 0.000 0.848 66 V CB 1.746 33.494 31.823 -0.124 0.000 0.990 66 V HN 0.765 nan 8.190 nan 0.000 0.430 67 T N 5.909 120.326 114.554 -0.228 0.000 2.799 67 T HA 0.681 5.032 4.350 0.001 0.000 0.286 67 T C -0.681 173.818 174.700 -0.335 0.000 0.973 67 T CA 0.058 62.085 62.100 -0.122 0.000 1.035 67 T CB 0.386 69.253 68.868 -0.001 0.000 0.932 67 T HN 0.317 nan 8.240 nan 0.000 0.469 68 F N 2.552 122.524 119.950 0.037 0.000 2.532 68 F HA 0.571 5.099 4.527 0.001 0.000 0.321 68 F C -0.029 175.800 175.800 0.048 0.000 1.089 68 F CA -1.432 56.585 58.000 0.027 0.000 0.926 68 F CB 1.297 40.293 39.000 -0.006 0.000 1.168 68 F HN 0.238 nan 8.300 nan 0.000 0.459 69 I N 1.959 122.667 120.570 0.230 0.000 2.330 69 I HA 0.235 4.406 4.170 0.001 0.000 0.289 69 I C -0.903 175.300 176.117 0.144 0.000 1.001 69 I CA -0.544 60.849 61.300 0.155 0.000 1.193 69 I CB 0.995 39.065 38.000 0.116 0.000 1.345 69 I HN 0.549 nan 8.210 nan 0.000 0.461 70 D N 6.984 127.457 120.400 0.122 0.000 2.425 70 D HA 0.381 5.022 4.640 0.001 0.000 0.240 70 D C 0.499 176.831 176.300 0.053 0.000 1.080 70 D CA 0.036 54.092 54.000 0.093 0.000 0.836 70 D CB 1.049 41.921 40.800 0.120 0.000 1.125 70 D HN 0.608 nan 8.370 nan 0.000 0.525 71 N N 2.071 120.792 118.700 0.035 0.000 1.504 71 N HA -0.267 4.473 4.740 0.001 0.000 0.155 71 N C 0.012 175.536 175.510 0.022 0.000 0.736 71 N CA 1.347 54.406 53.050 0.016 0.000 1.095 71 N CB -1.211 37.270 38.487 -0.009 0.000 1.315 71 N HN 0.421 nan 8.380 nan 0.000 0.467 72 S N 0.684 116.391 115.700 0.013 0.000 2.554 72 S HA 0.086 4.557 4.470 0.001 0.000 0.226 72 S C 0.170 174.783 174.600 0.022 0.000 0.980 72 S CA -0.177 58.032 58.200 0.016 0.000 0.939 72 S CB 0.675 63.878 63.200 0.005 0.000 0.832 72 S HN 0.384 nan 8.310 nan 0.000 0.486 73 Q N 2.760 122.577 119.800 0.028 0.000 2.296 73 Q HA 0.278 4.619 4.340 0.001 0.000 0.257 73 Q C -0.334 175.707 176.000 0.068 0.000 0.942 73 Q CA -0.122 55.703 55.803 0.037 0.000 0.939 73 Q CB 0.604 29.357 28.738 0.025 0.000 1.198 73 Q HN 0.297 nan 8.270 nan 0.000 0.429 74 Q N 4.193 124.031 119.800 0.062 0.000 2.288 74 Q HA 0.369 4.710 4.340 0.001 0.000 0.258 74 Q C -1.008 175.050 176.000 0.098 0.000 0.957 74 Q CA -0.152 55.700 55.803 0.080 0.000 0.919 74 Q CB 0.595 29.367 28.738 0.057 0.000 1.185 74 Q HN 0.730 nan 8.270 nan 0.000 0.408 75 I N 4.007 124.661 120.570 0.140 0.000 2.410 75 I HA 0.240 4.411 4.170 0.001 0.000 0.286 75 I C -1.023 175.199 176.117 0.176 0.000 1.009 75 I CA -0.787 60.599 61.300 0.145 0.000 1.111 75 I CB 1.719 39.803 38.000 0.141 0.000 1.262 75 I HN 0.475 nan 8.210 nan 0.000 0.443 76 D N 6.494 126.964 120.400 0.117 0.000 2.317 76 D HA 0.312 4.952 4.640 0.001 0.000 0.234 76 D C -0.418 175.946 176.300 0.108 0.000 1.112 76 D CA -0.102 53.964 54.000 0.110 0.000 0.840 76 D CB 2.319 43.162 40.800 0.072 0.000 1.078 76 D HN 0.040 nan 8.370 nan 0.000 0.486 77 V N 2.915 122.920 119.914 0.153 0.000 2.370 77 V HA 0.229 4.349 4.120 0.001 0.000 0.279 77 V C 0.645 176.796 176.094 0.095 0.000 1.029 77 V CA -0.560 61.815 62.300 0.125 0.000 0.870 77 V CB 1.607 33.548 31.823 0.196 0.000 0.984 77 V HN 0.450 nan 8.190 nan 0.000 0.451 78 T N 7.050 121.643 114.554 0.064 0.000 2.814 78 T HA 0.446 4.797 4.350 0.001 0.000 0.297 78 T C 0.070 174.803 174.700 0.055 0.000 0.956 78 T CA -0.045 62.088 62.100 0.056 0.000 1.123 78 T CB 0.269 69.165 68.868 0.046 0.000 0.902 78 T HN 0.331 nan 8.240 nan 0.000 0.528 79 L N 3.129 124.384 121.223 0.052 0.000 2.395 79 L HA 0.300 4.641 4.340 0.001 0.000 0.269 79 L C 2.004 178.903 176.870 0.048 0.000 1.133 79 L CA -0.428 54.442 54.840 0.050 0.000 0.812 79 L CB 0.927 43.011 42.059 0.041 0.000 1.125 79 L HN 0.820 nan 8.230 nan 0.000 0.452 80 T N -2.784 111.802 114.554 0.054 0.000 3.037 80 T HA 0.198 4.549 4.350 0.001 0.000 0.252 80 T C 1.226 175.962 174.700 0.060 0.000 1.073 80 T CA 0.420 62.559 62.100 0.065 0.000 1.091 80 T CB 0.426 69.342 68.868 0.079 0.000 0.935 80 T HN 0.938 nan 8.240 nan 0.000 0.488 81 G N 1.545 110.374 108.800 0.048 0.000 2.175 81 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 81 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 81 G C 0.452 175.379 174.900 0.045 0.000 0.982 81 G CA 0.156 45.280 45.100 0.039 0.000 0.641 81 G HN 0.610 nan 8.290 nan 0.000 0.527 82 N N 0.663 119.397 118.700 0.057 0.000 2.275 82 N HA 0.311 5.052 4.740 0.001 0.000 0.236 82 N C 0.326 175.868 175.510 0.055 0.000 1.154 82 N CA 0.008 53.094 53.050 0.061 0.000 0.866 82 N CB 0.309 38.845 38.487 0.081 0.000 1.093 82 N HN 0.505 nan 8.380 nan 0.000 0.515 83 E N 0.291 120.519 120.200 0.046 0.000 2.390 83 E HA 0.123 4.473 4.350 0.001 0.000 0.261 83 E C -0.096 176.526 176.600 0.038 0.000 1.076 83 E CA 0.313 56.738 56.400 0.042 0.000 0.905 83 E CB 0.586 30.311 29.700 0.041 0.000 0.984 83 E HN -0.075 nan 8.360 nan 0.000 0.427 84 K N 2.826 123.247 120.400 0.035 0.000 2.457 84 K HA 0.296 4.617 4.320 0.001 0.000 0.226 84 K C -0.689 175.928 176.600 0.027 0.000 1.114 84 K CA -0.096 56.210 56.287 0.031 0.000 1.089 84 K CB -0.144 32.375 32.500 0.033 0.000 1.739 84 K HN 0.411 nan 8.250 nan 0.000 0.473 85 L N 1.123 122.362 121.223 0.026 0.000 2.331 85 L HA 0.331 4.672 4.340 0.001 0.000 0.275 85 L C 0.930 177.811 176.870 0.019 0.000 1.022 85 L CA -0.929 53.926 54.840 0.024 0.000 0.812 85 L CB 1.747 43.822 42.059 0.026 0.000 1.257 85 L HN 0.330 nan 8.230 nan 0.000 0.435 86 T N -0.251 114.313 114.554 0.017 0.000 2.888 86 T HA 0.141 4.492 4.350 0.001 0.000 0.301 86 T C 0.064 174.771 174.700 0.012 0.000 1.001 86 T CA -0.503 61.605 62.100 0.014 0.000 1.147 86 T CB 1.140 70.015 68.868 0.012 0.000 0.931 86 T HN 0.321 nan 8.240 nan 0.000 0.541 87 V N 2.950 122.870 119.914 0.011 0.000 2.599 87 V HA 0.540 4.660 4.120 0.001 0.000 0.300 87 V C 0.511 176.610 176.094 0.008 0.000 1.034 87 V CA 0.886 63.191 62.300 0.009 0.000 1.115 87 V CB -0.708 31.120 31.823 0.008 0.000 0.934 87 V HN 1.404 nan 8.190 nan 0.000 0.485 88 K N 3.728 124.133 120.400 0.007 0.000 2.306 88 K HA 0.449 4.770 4.320 0.001 0.000 0.236 88 K C 0.514 177.119 176.600 0.008 0.000 1.013 88 K CA 0.052 56.343 56.287 0.008 0.000 0.857 88 K CB 1.109 33.613 32.500 0.007 0.000 1.214 88 K HN 0.732 nan 8.250 nan 0.000 0.449 89 D N -0.606 119.800 120.400 0.011 0.000 2.262 89 D HA -0.058 4.583 4.640 0.001 0.000 0.212 89 D C -0.209 176.100 176.300 0.015 0.000 0.964 89 D CA 1.351 55.358 54.000 0.012 0.000 0.875 89 D CB 0.434 41.242 40.800 0.013 0.000 0.996 89 D HN 0.741 nan 8.370 nan 0.000 0.497 90 D N -0.643 119.770 120.400 0.021 0.000 2.627 90 D HA 0.029 4.669 4.640 0.001 0.000 0.259 90 D C 0.659 176.983 176.300 0.040 0.000 1.164 90 D CA -0.428 53.592 54.000 0.033 0.000 1.087 90 D CB -0.126 40.701 40.800 0.045 0.000 1.217 90 D HN -0.115 nan 8.370 nan 0.000 0.630 91 D N -1.665 118.776 120.400 0.069 0.000 2.328 91 D HA -0.031 4.610 4.640 0.001 0.000 0.221 91 D C -0.265 176.104 176.300 0.115 0.000 1.072 91 D CA -0.139 53.917 54.000 0.092 0.000 0.850 91 D CB -0.093 40.784 40.800 0.128 0.000 0.922 91 D HN 0.527 nan 8.370 nan 0.000 0.516 92 E N 0.493 120.742 120.200 0.082 0.000 2.200 92 E HA 0.331 4.682 4.350 0.001 0.000 0.283 92 E C -1.135 175.407 176.600 -0.096 0.000 1.015 92 E CA -0.601 55.791 56.400 -0.013 0.000 0.819 92 E CB 1.503 31.232 29.700 0.048 0.000 1.081 92 E HN -0.144 nan 8.360 nan 0.000 0.397 93 V N 5.117 124.902 119.914 -0.215 0.000 2.325 93 V HA 0.245 4.366 4.120 0.001 0.000 0.280 93 V C -0.295 175.726 176.094 -0.122 0.000 1.016 93 V CA -0.524 61.697 62.300 -0.132 0.000 0.818 93 V CB 0.739 32.493 31.823 -0.114 0.000 1.019 93 V HN 0.719 nan 8.190 nan 0.000 0.434 94 S N 2.911 118.575 115.700 -0.060 0.000 2.689 94 S HA 0.623 5.094 4.470 0.001 0.000 0.306 94 S C 0.184 174.788 174.600 0.008 0.000 1.104 94 S CA -0.809 57.372 58.200 -0.032 0.000 0.973 94 S CB 1.511 64.687 63.200 -0.039 0.000 1.121 94 S HN 0.655 nan 8.310 nan 0.000 0.523 95 N N -0.755 117.955 118.700 0.016 0.000 2.740 95 N HA -0.126 4.615 4.740 0.001 0.000 0.248 95 N C -0.283 175.240 175.510 0.021 0.000 1.062 95 N CA 1.068 54.127 53.050 0.015 0.000 0.704 95 N CB -2.104 36.388 38.487 0.009 0.000 0.968 95 N HN 1.046 nan 8.380 nan 0.000 0.547 96 V N -3.378 116.558 119.914 0.037 0.000 2.864 96 V HA 0.742 4.863 4.120 0.001 0.000 0.314 96 V C 0.029 176.114 176.094 -0.014 0.000 1.073 96 V CA -1.002 61.317 62.300 0.031 0.000 0.956 96 V CB 2.833 34.705 31.823 0.082 0.000 1.023 96 V HN -0.090 nan 8.190 nan 0.000 0.435 97 D N 1.605 121.982 120.400 -0.038 0.000 2.181 97 D HA 0.705 5.346 4.640 0.001 0.000 0.248 97 D C -0.708 175.508 176.300 -0.140 0.000 1.020 97 D CA -0.141 53.810 54.000 -0.081 0.000 0.891 97 D CB 2.128 42.905 40.800 -0.038 0.000 1.187 97 D HN 0.576 nan 8.370 nan 0.000 0.443 98 V N 2.053 121.823 119.914 -0.239 0.000 2.525 98 V HA 0.271 4.391 4.120 0.001 0.000 0.299 98 V C -0.759 175.182 176.094 -0.254 0.000 1.034 98 V CA -0.972 61.135 62.300 -0.322 0.000 0.863 98 V CB 1.478 32.889 31.823 -0.687 0.000 0.999 98 V HN 0.375 nan 8.190 nan 0.000 0.423 99 F N 5.678 125.449 119.950 -0.299 0.000 2.404 99 F HA 0.641 5.169 4.527 0.001 0.000 0.358 99 F C -0.074 175.469 175.800 -0.428 0.000 1.120 99 F CA -0.346 57.456 58.000 -0.330 0.000 1.144 99 F CB 1.112 39.984 39.000 -0.214 0.000 1.133 99 F HN 0.297 nan 8.300 nan 0.000 0.495 100 V N 6.956 126.168 119.914 -1.170 0.000 2.398 100 V HA 0.502 4.623 4.120 0.001 0.000 0.286 100 V C -0.625 174.820 176.094 -1.082 0.000 1.026 100 V CA -0.787 60.877 62.300 -1.059 0.000 0.868 100 V CB 1.458 32.402 31.823 -1.464 0.000 0.982 100 V HN 0.502 nan 8.190 nan 0.000 0.443 101 V N 5.245 124.762 119.914 -0.662 0.000 2.447 101 V HA 0.404 4.525 4.120 0.001 0.000 0.292 101 V C 0.221 176.166 176.094 -0.248 0.000 1.021 101 V CA -0.798 61.173 62.300 -0.548 0.000 0.850 101 V CB 1.601 33.016 31.823 -0.680 0.000 1.005 101 V HN 0.929 nan 8.190 nan 0.000 0.426 102 R N 4.079 124.494 120.500 -0.142 0.000 2.484 102 R HA 0.129 4.470 4.340 0.001 0.000 0.293 102 R C -0.274 176.030 176.300 0.007 0.000 1.023 102 R CA 0.094 56.171 56.100 -0.038 0.000 1.037 102 R CB 0.548 30.852 30.300 0.006 0.000 0.951 102 R HN 0.634 nan 8.270 nan 0.000 0.418 103 E N 3.038 123.261 120.200 0.038 0.000 2.231 103 E HA 0.359 4.710 4.350 0.001 0.000 0.277 103 E C 0.489 177.119 176.600 0.051 0.000 0.999 103 E CA 0.247 56.694 56.400 0.078 0.000 0.827 103 E CB 1.704 31.442 29.700 0.063 0.000 1.101 103 E HN 0.931 nan 8.360 nan 0.000 0.393 104 G N 2.136 110.968 108.800 0.055 0.000 2.741 104 G HA2 -0.249 3.712 3.960 0.001 0.000 0.222 104 G HA3 -0.249 3.712 3.960 0.001 0.000 0.222 104 G C 0.196 175.115 174.900 0.030 0.000 1.364 104 G CA -0.308 44.814 45.100 0.036 0.000 0.866 104 G HN 0.539 nan 8.290 nan 0.000 0.555 109 A N 4.575 127.399 122.820 0.008 0.000 1.869 109 A HA 0.056 4.377 4.320 0.001 0.000 0.218 109 A C 0.659 178.253 177.584 0.016 0.000 1.203 109 A CA 1.645 53.687 52.037 0.009 0.000 0.638 109 A CB -0.736 18.268 19.000 0.007 0.000 0.831 109 A HN 0.753 nan 8.150 nan 0.000 0.450 110 I N -0.352 120.230 120.570 0.020 0.000 2.428 110 I HA 0.270 4.441 4.170 0.001 0.000 0.296 110 I C 0.036 176.173 176.117 0.034 0.000 0.985 110 I CA 0.265 61.583 61.300 0.030 0.000 1.260 110 I CB 1.706 39.723 38.000 0.029 0.000 1.389 110 I HN -0.062 nan 8.210 nan 0.000 0.484 111 T N 4.408 118.990 114.554 0.046 0.000 2.733 111 T HA 0.270 4.621 4.350 0.001 0.000 0.294 111 T C 0.103 174.827 174.700 0.040 0.000 0.956 111 T CA -0.342 61.786 62.100 0.046 0.000 0.987 111 T CB 0.216 69.127 68.868 0.071 0.000 0.920 111 T HN 0.541 nan 8.240 nan 0.000 0.470 112 T N 3.450 118.021 114.554 0.029 0.000 2.771 112 T HA 0.485 4.836 4.350 0.001 0.000 0.291 112 T C 0.014 174.718 174.700 0.007 0.000 0.954 112 T CA -0.202 61.913 62.100 0.026 0.000 1.045 112 T CB 0.871 69.756 68.868 0.027 0.000 0.917 112 T HN 0.519 nan 8.240 nan 0.000 0.484 113 S N 2.831 118.529 115.700 -0.002 0.000 2.569 113 S HA 0.727 5.198 4.470 0.001 0.000 0.280 113 S C -1.081 173.514 174.600 -0.009 0.000 1.111 113 S CA -0.815 57.362 58.200 -0.037 0.000 0.887 113 S CB 0.737 63.865 63.200 -0.120 0.000 1.095 113 S HN 0.578 nan 8.310 nan 0.000 0.476 114 I N 3.637 124.202 120.570 -0.007 0.000 2.362 114 I HA 0.581 4.751 4.170 0.001 0.000 0.289 114 I C 0.987 177.114 176.117 0.017 0.000 0.994 114 I CA -0.157 61.153 61.300 0.016 0.000 1.158 114 I CB 0.979 38.994 38.000 0.026 0.000 1.315 114 I HN 1.020 nan 8.210 nan 0.000 0.451 115 G N 4.279 113.096 108.800 0.028 0.000 2.569 115 G HA2 -0.010 3.951 3.960 0.001 0.000 0.259 115 G HA3 -0.010 3.951 3.960 0.001 0.000 0.259 115 G C 0.719 175.632 174.900 0.021 0.000 1.263 115 G CA 0.125 45.245 45.100 0.033 0.000 0.928 115 G HN 1.682 nan 8.290 nan 0.000 0.572 116 G N -1.606 107.212 108.800 0.030 0.000 2.153 116 G HA2 -0.120 3.841 3.960 0.001 0.000 0.252 116 G HA3 -0.120 3.841 3.960 0.001 0.000 0.252 116 G C 0.374 175.277 174.900 0.005 0.000 0.994 116 G CA 0.892 46.013 45.100 0.035 0.000 0.698 116 G HN 1.549 nan 8.290 nan 0.000 0.521 117 I N 1.817 122.394 120.570 0.011 0.000 2.365 117 I HA 0.554 4.725 4.170 0.001 0.000 0.291 117 I C 0.810 176.939 176.117 0.020 0.000 1.004 117 I CA 0.141 61.448 61.300 0.012 0.000 1.311 117 I CB 1.456 39.504 38.000 0.080 0.000 1.401 117 I HN 0.284 nan 8.210 nan 0.000 0.491 118 T N 1.924 116.483 114.554 0.009 0.000 2.883 118 T HA 0.432 4.783 4.350 0.001 0.000 0.296 118 T C -0.526 174.182 174.700 0.012 0.000 1.117 118 T CA -1.302 60.805 62.100 0.012 0.000 1.006 118 T CB 1.531 70.401 68.868 0.004 0.000 1.191 118 T HN 0.372 nan 8.240 nan 0.000 0.508 119 K N 1.290 121.698 120.400 0.014 0.000 2.489 119 K HA 0.245 4.565 4.320 0.001 0.000 0.278 119 K C 0.614 177.217 176.600 0.005 0.000 1.000 119 K CA -0.146 56.149 56.287 0.012 0.000 1.012 119 K CB 0.458 32.966 32.500 0.013 0.000 0.903 119 K HN 0.637 nan 8.250 nan 0.000 0.485 120 T N 2.318 116.873 114.554 0.002 0.000 2.860 120 T HA 0.023 4.374 4.350 0.001 0.000 0.299 120 T C 0.206 174.901 174.700 -0.008 0.000 1.045 120 T CA -0.673 61.424 62.100 -0.005 0.000 1.071 120 T CB 0.307 69.171 68.868 -0.007 0.000 0.985 120 T HN 0.398 nan 8.240 nan 0.000 0.537 121 N N 1.728 120.418 118.700 -0.017 0.000 2.458 121 N HA 0.137 4.878 4.740 0.001 0.000 0.258 121 N C 1.376 176.869 175.510 -0.028 0.000 1.219 121 N CA 0.468 53.501 53.050 -0.027 0.000 0.902 121 N CB 0.759 39.212 38.487 -0.057 0.000 1.076 121 N HN 0.788 nan 8.380 nan 0.000 0.455 122 G N 0.904 109.692 108.800 -0.019 0.000 2.408 122 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 122 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 122 G C 0.529 175.414 174.900 -0.026 0.000 1.150 122 G CA 0.964 46.056 45.100 -0.013 0.000 0.776 122 G HN 0.651 nan 8.290 nan 0.000 0.542 123 T N -2.061 112.460 114.554 -0.054 0.000 2.849 123 T HA 0.497 4.848 4.350 0.001 0.000 0.284 123 T C 0.369 174.969 174.700 -0.168 0.000 1.004 123 T CA -0.402 61.641 62.100 -0.096 0.000 1.021 123 T CB 1.686 70.470 68.868 -0.139 0.000 1.013 123 T HN 0.045 nan 8.240 nan 0.000 0.527 124 Q N 0.106 119.819 119.800 -0.146 0.000 2.110 124 Q HA 0.110 4.451 4.340 0.001 0.000 0.232 124 Q C 0.762 176.716 176.000 -0.076 0.000 0.810 124 Q CA -0.032 55.709 55.803 -0.103 0.000 1.083 124 Q CB 0.090 28.811 28.738 -0.028 0.000 1.193 124 Q HN 1.080 nan 8.270 nan 0.000 0.471 125 H N -0.583 118.502 119.070 0.024 0.000 2.544 125 H HA 0.259 4.816 4.556 0.001 0.000 0.269 125 H C 0.388 175.741 175.328 0.041 0.000 0.970 125 H CA 0.577 56.641 56.048 0.026 0.000 1.219 125 H CB 0.207 29.982 29.762 0.020 0.000 1.421 125 H HN -0.019 nan 8.280 nan 0.000 0.555 126 K N -0.626 119.772 120.400 -0.005 0.000 3.426 126 K HA -0.227 4.093 4.320 0.001 0.000 0.315 126 K C -0.322 176.457 176.600 0.299 0.000 1.293 126 K CA 1.286 57.631 56.287 0.096 0.000 0.955 126 K CB -1.163 31.367 32.500 0.050 0.000 1.238 126 K HN 0.502 nan 8.250 nan 0.000 0.441 127 D N 0.375 121.093 120.400 0.530 0.000 2.564 127 D HA 0.206 4.847 4.640 0.001 0.000 0.273 127 D C -0.045 176.432 176.300 0.295 0.000 1.192 127 D CA 0.209 54.458 54.000 0.415 0.000 1.080 127 D CB 0.979 41.884 40.800 0.174 0.000 1.160 127 D HN 0.116 nan 8.370 nan 0.000 0.607 128 T N -1.695 112.796 114.554 -0.104 0.000 2.918 128 T HA 0.249 4.600 4.350 0.001 0.000 0.302 128 T C 1.358 175.985 174.700 -0.120 0.000 1.045 128 T CA -0.189 61.659 62.100 -0.419 0.000 1.114 128 T CB 0.800 69.358 68.868 -0.516 0.000 0.965 128 T HN 0.195 nan 8.240 nan 0.000 0.540 129 V N -0.960 118.891 119.914 -0.106 0.000 3.263 129 V HA 0.385 4.506 4.120 0.001 0.000 0.248 129 V C 0.482 176.536 176.094 -0.067 0.000 1.145 129 V CA 0.265 62.556 62.300 -0.015 0.000 1.107 129 V CB -0.776 31.074 31.823 0.045 0.000 0.797 129 V HN 0.872 nan 8.190 nan 0.000 0.467 130 Q N 0.691 120.423 119.800 -0.114 0.000 2.340 130 Q HA 0.528 4.869 4.340 0.001 0.000 0.276 130 Q C -1.558 174.369 176.000 -0.123 0.000 1.048 130 Q CA -0.219 55.531 55.803 -0.089 0.000 0.832 130 Q CB 2.029 30.748 28.738 -0.031 0.000 1.373 130 Q HN 0.372 nan 8.270 nan 0.000 0.409 131 N N 1.934 120.574 118.700 -0.100 0.000 2.626 131 N HA 0.436 5.177 4.740 0.001 0.000 0.249 131 N C -1.817 173.750 175.510 0.094 0.000 1.021 131 N CA -0.136 52.859 53.050 -0.092 0.000 0.886 131 N CB 1.377 39.700 38.487 -0.273 0.000 1.149 131 N HN 0.335 nan 8.380 nan 0.000 0.517 132 V N 2.738 122.770 119.914 0.195 0.000 2.439 132 V HA 0.309 4.430 4.120 0.001 0.000 0.282 132 V C 0.507 176.754 176.094 0.255 0.000 1.039 132 V CA -1.020 61.409 62.300 0.215 0.000 0.913 132 V CB 1.256 33.173 31.823 0.157 0.000 0.983 132 V HN 0.608 nan 8.190 nan 0.000 0.460 133 N N 3.312 122.097 118.700 0.142 0.000 2.468 133 N HA 0.268 5.009 4.740 0.001 0.000 0.265 133 N C -0.884 174.596 175.510 -0.049 0.000 1.199 133 N CA -0.189 52.814 53.050 -0.078 0.000 0.928 133 N CB 0.656 39.046 38.487 -0.162 0.000 1.059 133 N HN 0.577 nan 8.380 nan 0.000 0.467 134 L N 2.870 124.049 121.223 -0.074 0.000 2.333 134 L HA 0.575 4.916 4.340 0.001 0.000 0.280 134 L C -1.022 175.792 176.870 -0.093 0.000 1.004 134 L CA -0.222 54.581 54.840 -0.061 0.000 0.820 134 L CB 1.495 43.550 42.059 -0.008 0.000 1.247 134 L HN 0.459 nan 8.230 nan 0.000 0.416 135 S N 3.955 119.591 115.700 -0.107 0.000 2.473 135 S HA 0.756 5.227 4.470 0.001 0.000 0.307 135 S C -0.867 173.645 174.600 -0.148 0.000 1.094 135 S CA -0.602 57.529 58.200 -0.114 0.000 1.070 135 S CB 1.767 64.906 63.200 -0.102 0.000 1.019 135 S HN 0.424 nan 8.310 nan 0.000 0.480 136 V N 2.933 122.741 119.914 -0.178 0.000 2.350 136 V HA 0.408 4.529 4.120 0.001 0.000 0.285 136 V C -0.041 175.963 176.094 -0.150 0.000 1.014 136 V CA -0.640 61.517 62.300 -0.238 0.000 0.831 136 V CB 1.412 32.923 31.823 -0.520 0.000 1.000 136 V HN 0.861 nan 8.190 nan 0.000 0.433 137 S N 4.726 120.355 115.700 -0.119 0.000 2.562 137 S HA 0.649 5.120 4.470 0.001 0.000 0.275 137 S C -0.226 174.332 174.600 -0.069 0.000 1.281 137 S CA -0.681 57.470 58.200 -0.081 0.000 1.045 137 S CB 1.102 64.258 63.200 -0.073 0.000 0.962 137 S HN 0.715 nan 8.310 nan 0.000 0.503 138 K N 1.045 121.418 120.400 -0.045 0.000 2.443 138 K HA 0.655 4.976 4.320 0.001 0.000 0.251 138 K C -0.754 175.831 176.600 -0.024 0.000 0.972 138 K CA -0.700 55.568 56.287 -0.032 0.000 0.833 138 K CB 2.032 34.523 32.500 -0.015 0.000 1.317 138 K HN 0.531 nan 8.250 nan 0.000 0.441 146 S N 0.230 115.919 115.700 -0.018 0.000 2.550 146 S HA 0.781 5.252 4.470 0.001 0.000 0.270 146 S C -1.656 172.929 174.600 -0.024 0.000 1.145 146 S CA -0.639 57.551 58.200 -0.016 0.000 0.852 146 S CB 2.331 65.526 63.200 -0.007 0.000 1.119 146 S HN 0.609 nan 8.310 nan 0.000 0.465 147 V N 1.924 121.824 119.914 -0.024 0.000 2.577 147 V HA 0.624 4.745 4.120 0.001 0.000 0.303 147 V C -0.425 175.654 176.094 -0.024 0.000 1.042 147 V CA -0.472 61.807 62.300 -0.036 0.000 0.872 147 V CB 1.891 33.687 31.823 -0.045 0.000 0.998 147 V HN 1.028 nan 8.190 nan 0.000 0.423 148 T N 3.251 117.791 114.554 -0.025 0.000 2.779 148 T HA 0.512 4.863 4.350 0.001 0.000 0.280 148 T C -0.064 174.621 174.700 -0.025 0.000 0.987 148 T CA -0.332 61.773 62.100 0.009 0.000 0.966 148 T CB 1.355 70.286 68.868 0.105 0.000 0.933 148 T HN 0.641 nan 8.240 nan 0.000 0.442 149 S N 3.331 119.013 115.700 -0.030 0.000 2.501 149 S HA 0.684 5.154 4.470 0.001 0.000 0.301 149 S C -0.286 174.273 174.600 -0.068 0.000 1.096 149 S CA -1.035 57.119 58.200 -0.077 0.000 1.063 149 S CB 1.312 64.444 63.200 -0.114 0.000 1.042 149 S HN 0.861 nan 8.310 nan 0.000 0.494 150 E N 0.853 120.988 120.200 -0.109 0.000 2.447 150 E HA 0.393 4.744 4.350 0.001 0.000 0.279 150 E C -1.844 174.640 176.600 -0.193 0.000 1.053 150 E CA -0.905 55.446 56.400 -0.082 0.000 0.840 150 E CB 0.685 30.440 29.700 0.091 0.000 1.409 150 E HN 0.448 nan 8.360 nan 0.000 0.461 151 Y N 0.129 120.461 120.300 0.053 0.000 2.334 151 Y HA 0.382 4.933 4.550 0.001 0.000 0.328 151 Y C -0.807 175.129 175.900 0.061 0.000 1.130 151 Y CA -0.585 57.540 58.100 0.042 0.000 1.163 151 Y CB 1.263 39.724 38.460 0.001 0.000 1.207 151 Y HN 0.471 nan 8.280 nan 0.000 0.471 152 Y N 1.818 122.186 120.300 0.114 0.000 2.334 152 Y HA 0.451 5.002 4.550 0.001 0.000 0.336 152 Y C -0.361 175.539 175.900 -0.001 0.000 0.960 152 Y CA -0.769 57.336 58.100 0.008 0.000 1.164 152 Y CB 0.992 39.434 38.460 -0.031 0.000 1.155 152 Y HN 0.520 nan 8.280 nan 0.000 0.478 153 S N 7.212 122.598 115.700 -0.523 0.000 2.465 153 S HA 0.497 4.968 4.470 0.001 0.000 0.279 153 S C -0.416 173.857 174.600 -0.545 0.000 1.201 153 S CA -0.452 57.468 58.200 -0.465 0.000 1.053 153 S CB 0.083 63.032 63.200 -0.418 0.000 0.953 153 S HN 0.561 nan 8.310 nan 0.000 0.488 154 I N 3.307 123.648 120.570 -0.381 0.000 2.378 154 I HA 0.273 4.444 4.170 0.001 0.000 0.291 154 I C -0.305 175.633 176.117 -0.298 0.000 0.992 154 I CA -0.462 60.718 61.300 -0.200 0.000 1.154 154 I CB 1.283 39.270 38.000 -0.022 0.000 1.315 154 I HN 0.710 nan 8.210 nan 0.000 0.448 155 Y N 4.079 124.356 120.300 -0.038 0.000 2.478 155 Y HA 0.247 4.798 4.550 0.001 0.000 0.261 155 Y C 0.660 176.553 175.900 -0.012 0.000 1.127 155 Y CA 0.014 58.105 58.100 -0.015 0.000 1.288 155 Y CB 0.282 38.728 38.460 -0.023 0.000 1.084 155 Y HN 0.343 nan 8.280 nan 0.000 0.530 156 K N 0.524 120.982 120.400 0.097 0.000 2.164 156 K HA 0.168 4.489 4.320 0.001 0.000 0.258 156 K C 0.323 176.940 176.600 0.027 0.000 0.951 156 K CA -0.359 55.959 56.287 0.051 0.000 0.844 156 K CB 1.602 34.126 32.500 0.038 0.000 1.099 156 K HN 0.145 nan 8.250 nan 0.000 0.435 157 E N 1.227 121.438 120.200 0.019 0.000 2.046 157 E HA -0.166 4.185 4.350 0.001 0.000 0.190 157 E C 0.056 176.665 176.600 0.015 0.000 0.982 157 E CA 1.033 57.444 56.400 0.018 0.000 0.800 157 E CB 0.272 29.982 29.700 0.015 0.000 0.756 157 E HN 0.479 nan 8.360 nan 0.000 0.449 158 E N 0.963 121.170 120.200 0.012 0.000 2.145 158 E HA 0.442 4.793 4.350 0.001 0.000 0.270 158 E C -1.408 175.194 176.600 0.004 0.000 0.906 158 E CA -0.357 56.049 56.400 0.010 0.000 0.761 158 E CB 1.144 30.850 29.700 0.011 0.000 1.116 158 E HN 0.049 nan 8.360 nan 0.000 0.408 159 I N 3.508 124.076 120.570 -0.004 0.000 2.582 159 I HA 0.313 4.484 4.170 0.001 0.000 0.292 159 I C -0.565 175.534 176.117 -0.031 0.000 1.066 159 I CA -0.615 60.675 61.300 -0.017 0.000 1.053 159 I CB 1.947 39.941 38.000 -0.009 0.000 1.241 159 I HN 0.717 nan 8.210 nan 0.000 0.421 160 S N 6.493 122.169 115.700 -0.040 0.000 2.580 160 S HA 0.292 4.763 4.470 0.001 0.000 0.274 160 S C 1.095 175.667 174.600 -0.047 0.000 1.329 160 S CA -0.651 57.527 58.200 -0.036 0.000 1.036 160 S CB 1.293 64.482 63.200 -0.018 0.000 0.919 160 S HN 0.710 nan 8.310 nan 0.000 0.515 161 L N 1.533 122.738 121.223 -0.031 0.000 2.131 161 L HA -0.119 4.222 4.340 0.001 0.000 0.210 161 L C 2.778 179.613 176.870 -0.060 0.000 1.092 161 L CA 1.559 56.415 54.840 0.028 0.000 0.759 161 L CB -0.650 41.463 42.059 0.091 0.000 0.903 161 L HN 0.871 nan 8.230 nan 0.000 0.435 162 K N 0.769 121.142 120.400 -0.046 0.000 2.020 162 K HA -0.295 4.026 4.320 0.001 0.000 0.212 162 K C 2.095 178.665 176.600 -0.050 0.000 1.050 162 K CA 2.235 58.517 56.287 -0.008 0.000 0.929 162 K CB -0.085 32.456 32.500 0.068 0.000 0.714 162 K HN 0.319 nan 8.250 nan 0.000 0.443 163 E N 0.398 120.453 120.200 -0.242 0.000 2.072 163 E HA -0.163 4.188 4.350 0.001 0.000 0.191 163 E C 2.247 178.667 176.600 -0.300 0.000 0.985 163 E CA 0.817 56.790 56.400 -0.712 0.000 0.801 163 E CB -0.042 29.130 29.700 -0.880 0.000 0.750 163 E HN 0.325 nan 8.360 nan 0.000 0.452 164 L N 0.889 122.048 121.223 -0.108 0.000 2.012 164 L HA -0.238 4.103 4.340 0.001 0.000 0.210 164 L C 2.442 179.347 176.870 0.060 0.000 1.073 164 L CA 1.914 56.776 54.840 0.037 0.000 0.748 164 L CB -0.460 41.676 42.059 0.129 0.000 0.891 164 L HN 0.285 nan 8.230 nan 0.000 0.431 165 D N -0.564 119.790 120.400 -0.078 0.000 2.097 165 D HA -0.268 4.373 4.640 0.001 0.000 0.195 165 D C 2.046 178.361 176.300 0.025 0.000 0.989 165 D CA 1.230 55.050 54.000 -0.300 0.000 0.827 165 D CB -0.075 40.211 40.800 -0.856 0.000 0.966 165 D HN 0.192 nan 8.370 nan 0.000 0.456 166 F N 1.044 121.032 119.950 0.064 0.000 2.084 166 F HA -0.012 4.516 4.527 0.001 0.000 0.296 166 F C 2.159 178.084 175.800 0.207 0.000 1.111 166 F CA 1.377 59.554 58.000 0.295 0.000 1.224 166 F CB -0.023 39.176 39.000 0.333 0.000 0.991 166 F HN -0.142 nan 8.300 nan 0.000 0.471 167 K N 0.029 120.591 120.400 0.270 0.000 2.097 167 K HA -0.126 4.195 4.320 0.001 0.000 0.205 167 K C 2.095 178.795 176.600 0.165 0.000 1.050 167 K CA 1.495 57.926 56.287 0.239 0.000 0.938 167 K CB -0.399 32.245 32.500 0.241 0.000 0.718 167 K HN 0.337 nan 8.250 nan 0.000 0.442 168 L N 0.609 121.864 121.223 0.054 0.000 2.027 168 L HA -0.154 4.187 4.340 0.001 0.000 0.206 168 L C 2.562 179.420 176.870 -0.020 0.000 1.074 168 L CA 1.237 56.054 54.840 -0.038 0.000 0.745 168 L CB -0.302 41.677 42.059 -0.133 0.000 0.898 168 L HN 0.128 nan 8.230 nan 0.000 0.433 169 R N -0.027 120.400 120.500 -0.120 0.000 2.081 169 R HA -0.198 4.143 4.340 0.001 0.000 0.235 169 R C 2.314 178.526 176.300 -0.146 0.000 1.131 169 R CA 1.336 57.286 56.100 -0.250 0.000 0.960 169 R CB -0.269 29.660 30.300 -0.619 0.000 0.856 169 R HN 0.283 nan 8.270 nan 0.000 0.436 170 K N 0.110 120.458 120.400 -0.086 0.000 2.026 170 K HA -0.254 4.067 4.320 0.001 0.000 0.208 170 K C 2.091 178.732 176.600 0.068 0.000 1.048 170 K CA 1.894 58.173 56.287 -0.013 0.000 0.929 170 K CB -0.200 32.305 32.500 0.009 0.000 0.713 170 K HN 0.181 nan 8.250 nan 0.000 0.439 171 H N 0.568 119.664 119.070 0.043 0.000 2.352 171 H HA -0.080 4.477 4.556 0.002 0.000 0.299 171 H C 1.780 177.154 175.328 0.077 0.000 1.097 171 H CA 1.980 58.081 56.048 0.088 0.000 1.311 171 H CB -0.135 29.721 29.762 0.156 0.000 1.377 171 H HN 0.175 nan 8.280 nan 0.000 0.504 172 L N -0.477 120.711 121.223 -0.058 0.000 2.156 172 L HA -0.075 4.266 4.340 0.001 0.000 0.208 172 L C 2.359 179.153 176.870 -0.126 0.000 1.095 172 L CA 0.797 55.573 54.840 -0.106 0.000 0.770 172 L CB -0.220 41.756 42.059 -0.138 0.000 0.914 172 L HN 0.331 nan 8.230 nan 0.000 0.439 173 I N -0.151 120.350 120.570 -0.115 0.000 2.233 173 I HA -0.265 3.905 4.170 0.001 0.000 0.243 173 I C 2.211 178.292 176.117 -0.059 0.000 1.093 173 I CA 1.368 62.625 61.300 -0.071 0.000 1.380 173 I CB -0.247 37.758 38.000 0.008 0.000 1.067 173 I HN 0.232 nan 8.210 nan 0.000 0.413 174 D N 0.832 121.195 120.400 -0.063 0.000 2.117 174 D HA -0.154 4.487 4.640 0.001 0.000 0.198 174 D C 1.941 178.162 176.300 -0.131 0.000 0.982 174 D CA 1.379 55.343 54.000 -0.061 0.000 0.828 174 D CB 0.252 41.044 40.800 -0.014 0.000 0.967 174 D HN 0.020 nan 8.370 nan 0.000 0.464 175 K N -1.201 119.046 120.400 -0.255 0.000 2.380 175 K HA 0.135 4.455 4.320 0.001 0.000 0.198 175 K C 0.487 176.723 176.600 -0.606 0.000 1.070 175 K CA 0.200 56.236 56.287 -0.419 0.000 1.040 175 K CB 0.608 32.756 32.500 -0.587 0.000 0.903 175 K HN 0.340 nan 8.250 nan 0.000 0.549 176 H N 0.952 119.904 119.070 -0.196 0.000 2.750 176 H HA 0.137 4.694 4.556 0.002 0.000 0.252 176 H C -0.692 174.559 175.328 -0.129 0.000 1.176 176 H CA -0.230 55.727 56.048 -0.153 0.000 0.987 176 H CB 0.705 30.364 29.762 -0.171 0.000 1.810 176 H HN 0.096 nan 8.280 nan 0.000 0.630 177 D N 0.430 120.801 120.400 -0.048 0.000 2.983 177 D HA -0.198 4.443 4.640 0.001 0.000 0.225 177 D C 0.465 176.726 176.300 -0.065 0.000 1.174 177 D CA 0.299 54.274 54.000 -0.042 0.000 0.831 177 D CB -1.354 39.431 40.800 -0.025 0.000 1.104 177 D HN 0.266 nan 8.370 nan 0.000 0.421 178 L N 0.365 121.506 121.223 -0.137 0.000 2.540 178 L HA -0.053 4.288 4.340 0.001 0.000 0.276 178 L C 0.547 177.276 176.870 -0.235 0.000 1.212 178 L CA 0.423 55.072 54.840 -0.319 0.000 0.893 178 L CB -0.382 41.363 42.059 -0.523 0.000 1.138 178 L HN 0.199 nan 8.230 nan 0.000 0.491 179 Y N 2.017 122.313 120.300 -0.007 0.000 4.798 179 Y HA -0.333 4.217 4.550 0.001 0.000 0.237 179 Y C 1.507 177.412 175.900 0.009 0.000 1.017 179 Y CA 1.053 59.157 58.100 0.006 0.000 2.010 179 Y CB -2.178 36.293 38.460 0.018 0.000 1.582 179 Y HN 0.672 nan 8.280 nan 0.000 0.621 180 K N 0.075 120.540 120.400 0.109 0.000 2.228 180 K HA 0.061 4.382 4.320 0.001 0.000 0.202 180 K C 1.243 177.882 176.600 0.066 0.000 1.051 180 K CA 1.353 57.683 56.287 0.071 0.000 0.960 180 K CB 0.214 32.734 32.500 0.034 0.000 0.743 180 K HN 0.533 nan 8.250 nan 0.000 0.458 181 T N -1.595 113.001 114.554 0.070 0.000 2.910 181 T HA 0.275 4.626 4.350 0.001 0.000 0.287 181 T C -0.414 174.340 174.700 0.091 0.000 1.050 181 T CA -1.121 61.014 62.100 0.060 0.000 1.011 181 T CB 1.847 70.735 68.868 0.033 0.000 1.195 181 T HN -0.222 nan 8.240 nan 0.000 0.540 182 E N 2.471 122.714 120.200 0.071 0.000 2.417 182 E HA 0.149 4.499 4.350 0.001 0.000 0.261 182 E C -1.286 175.367 176.600 0.089 0.000 1.000 182 E CA -1.858 54.591 56.400 0.081 0.000 0.919 182 E CB 1.046 30.777 29.700 0.052 0.000 0.955 182 E HN 0.490 nan 8.360 nan 0.000 0.455 183 P HA -0.128 nan 4.420 nan 0.000 0.221 183 P C 0.329 177.669 177.300 0.066 0.000 1.150 183 P CA 0.451 63.621 63.100 0.117 0.000 0.800 183 P CB 0.456 32.300 31.700 0.239 0.000 0.787 184 K N -0.055 120.383 120.400 0.063 0.000 1.751 184 K HA -0.197 4.123 4.320 0.001 0.000 0.134 184 K C 0.808 177.432 176.600 0.040 0.000 1.167 184 K CA 2.245 58.557 56.287 0.042 0.000 0.330 184 K CB -2.619 29.898 32.500 0.028 0.000 0.663 184 K HN 0.601 nan 8.250 nan 0.000 0.817 185 D N 0.706 121.121 120.400 0.026 0.000 2.427 185 D HA 0.249 4.890 4.640 0.001 0.000 0.224 185 D C -0.168 176.140 176.300 0.013 0.000 1.157 185 D CA 0.041 54.055 54.000 0.023 0.000 0.828 185 D CB -0.021 40.788 40.800 0.017 0.000 0.974 185 D HN 0.332 nan 8.370 nan 0.000 0.498 186 S N 0.543 116.249 115.700 0.010 0.000 2.563 186 S HA 0.133 4.604 4.470 0.001 0.000 0.294 186 S C 0.196 174.796 174.600 -0.001 0.000 1.279 186 S CA 0.051 58.243 58.200 -0.012 0.000 1.069 186 S CB 0.649 63.831 63.200 -0.030 0.000 0.828 186 S HN 0.238 nan 8.310 nan 0.000 0.497 187 K N 1.751 122.140 120.400 -0.018 0.000 2.477 187 K HA 0.566 4.887 4.320 0.001 0.000 0.255 187 K C -1.032 175.548 176.600 -0.033 0.000 0.952 187 K CA -0.631 55.655 56.287 -0.002 0.000 0.826 187 K CB 1.853 34.351 32.500 -0.003 0.000 1.331 187 K HN 0.416 nan 8.250 nan 0.000 0.437 188 I N 1.716 122.279 120.570 -0.012 0.000 2.377 188 I HA 0.387 4.558 4.170 0.001 0.000 0.293 188 I C -0.272 175.754 176.117 -0.153 0.000 0.987 188 I CA -0.684 60.574 61.300 -0.070 0.000 1.185 188 I CB 1.562 39.567 38.000 0.008 0.000 1.341 188 I HN 0.364 nan 8.210 nan 0.000 0.455 189 R N 7.312 127.714 120.500 -0.164 0.000 2.439 189 R HA 0.589 4.930 4.340 0.001 0.000 0.310 189 R C -1.401 174.807 176.300 -0.153 0.000 0.955 189 R CA -0.573 55.429 56.100 -0.164 0.000 0.853 189 R CB 1.203 31.397 30.300 -0.178 0.000 1.171 189 R HN 0.625 nan 8.270 nan 0.000 0.449 190 I N 4.640 125.129 120.570 -0.135 0.000 2.307 190 I HA 0.212 4.383 4.170 0.001 0.000 0.289 190 I C 0.167 176.334 176.117 0.083 0.000 1.021 190 I CA -0.418 60.849 61.300 -0.055 0.000 1.224 190 I CB 1.745 39.686 38.000 -0.098 0.000 1.376 190 I HN 0.603 nan 8.210 nan 0.000 0.470 194 N N 0.616 119.335 118.700 0.032 0.000 2.314 194 N HA 0.108 4.849 4.740 0.001 0.000 0.200 194 N C 1.028 176.550 175.510 0.020 0.000 1.135 194 N CA 0.960 54.022 53.050 0.021 0.000 0.835 194 N CB 0.889 39.386 38.487 0.016 0.000 0.989 194 N HN 0.266 nan 8.380 nan 0.000 0.478 195 G N -1.584 107.236 108.800 0.033 0.000 2.284 195 G HA2 -0.225 3.736 3.960 0.001 0.000 0.247 195 G HA3 -0.225 3.736 3.960 0.001 0.000 0.247 195 G C 0.487 175.430 174.900 0.071 0.000 1.012 195 G CA 0.006 45.134 45.100 0.047 0.000 0.618 195 G HN 0.800 nan 8.290 nan 0.000 0.521 196 G N -0.046 108.762 108.800 0.013 0.000 2.594 196 G HA2 0.655 4.616 3.960 0.001 0.000 0.243 196 G HA3 0.655 4.616 3.960 0.001 0.000 0.243 196 G C -0.289 174.609 174.900 -0.003 0.000 1.229 196 G CA 0.405 45.459 45.100 -0.078 0.000 0.843 196 G HN 1.617 nan 8.290 nan 0.000 0.578 197 Y N -1.591 118.589 120.300 -0.200 0.000 2.597 197 Y HA 0.685 5.236 4.550 0.002 0.000 0.340 197 Y C -1.673 174.030 175.900 -0.328 0.000 1.097 197 Y CA -2.114 55.881 58.100 -0.175 0.000 1.037 197 Y CB 1.147 39.548 38.460 -0.099 0.000 1.305 197 Y HN 0.481 nan 8.280 nan 0.000 0.463 198 Y N 0.299 120.620 120.300 0.035 0.000 2.409 198 Y HA 0.685 5.236 4.550 0.001 0.000 0.339 198 Y C -0.174 175.642 175.900 -0.139 0.000 1.033 198 Y CA -0.915 57.129 58.100 -0.093 0.000 1.094 198 Y CB 2.546 40.891 38.460 -0.192 0.000 1.210 198 Y HN 0.687 nan 8.280 nan 0.000 0.456 199 T N 4.230 118.804 114.554 0.033 0.000 2.824 199 T HA 0.503 4.854 4.350 0.001 0.000 0.282 199 T C -1.305 173.415 174.700 0.033 0.000 0.993 199 T CA -0.621 61.470 62.100 -0.014 0.000 0.967 199 T CB 0.201 69.138 68.868 0.114 0.000 0.960 199 T HN 0.163 nan 8.240 nan 0.000 0.441 200 F N 2.134 122.132 119.950 0.079 0.000 2.388 200 F HA 0.373 4.901 4.527 0.001 0.000 0.358 200 F C 0.842 176.661 175.800 0.032 0.000 1.122 200 F CA -1.723 56.308 58.000 0.050 0.000 1.056 200 F CB 0.763 39.775 39.000 0.020 0.000 1.155 200 F HN 0.473 nan 8.300 nan 0.000 0.461 201 E N 4.186 124.522 120.200 0.227 0.000 2.223 201 E HA 0.203 4.554 4.350 0.001 0.000 0.282 201 E C 0.631 177.311 176.600 0.133 0.000 1.046 201 E CA -0.174 56.310 56.400 0.140 0.000 0.857 201 E CB 1.271 31.040 29.700 0.115 0.000 1.055 201 E HN 0.676 nan 8.360 nan 0.000 0.409 202 L N 2.895 124.182 121.223 0.107 0.000 2.554 202 L HA -0.094 4.247 4.340 0.001 0.000 0.226 202 L C 1.548 178.547 176.870 0.216 0.000 1.137 202 L CA 0.228 55.142 54.840 0.124 0.000 0.863 202 L CB -0.389 41.684 42.059 0.023 0.000 0.985 202 L HN 0.476 nan 8.230 nan 0.000 0.451 203 N N 1.332 120.122 118.700 0.149 0.000 2.449 203 N HA -0.067 4.674 4.740 0.001 0.000 0.191 203 N C 0.032 175.593 175.510 0.086 0.000 1.161 203 N CA 0.102 53.228 53.050 0.126 0.000 0.863 203 N CB -0.024 38.516 38.487 0.087 0.000 0.980 203 N HN 0.444 nan 8.380 nan 0.000 0.458 204 K N -1.384 119.075 120.400 0.100 0.000 2.575 204 K HA 0.361 4.682 4.320 0.001 0.000 0.279 204 K C -1.098 175.568 176.600 0.110 0.000 0.969 204 K CA -0.985 55.344 56.287 0.070 0.000 0.868 204 K CB 1.598 34.129 32.500 0.051 0.000 1.457 204 K HN -0.237 nan 8.250 nan 0.000 0.426 205 K N 0.824 121.266 120.400 0.069 0.000 2.397 205 K HA 0.028 4.349 4.320 0.001 0.000 0.265 205 K C 0.091 176.736 176.600 0.076 0.000 0.982 205 K CA -0.592 55.751 56.287 0.093 0.000 0.931 205 K CB 0.152 32.545 32.500 -0.177 0.000 0.943 205 K HN 0.472 nan 8.250 nan 0.000 0.501 206 L N 2.484 123.772 121.223 0.108 0.000 2.499 206 L HA -0.037 4.304 4.340 0.001 0.000 0.273 206 L C -0.521 176.326 176.870 -0.037 0.000 1.195 206 L CA 0.441 55.285 54.840 0.007 0.000 0.882 206 L CB 0.416 42.433 42.059 -0.070 0.000 1.133 206 L HN 0.403 nan 8.230 nan 0.000 0.483 207 Q N 6.629 126.381 119.800 -0.081 0.000 2.330 207 Q HA 0.124 4.465 4.340 0.001 0.000 0.279 207 Q C -1.584 174.307 176.000 -0.181 0.000 1.024 207 Q CA -0.709 55.009 55.803 -0.142 0.000 0.900 207 Q CB 0.084 28.665 28.738 -0.262 0.000 1.221 207 Q HN 0.506 nan 8.270 nan 0.000 0.396 208 P HA -0.252 nan 4.420 nan 0.000 0.216 208 P C 0.778 178.075 177.300 -0.006 0.000 1.150 208 P CA 1.450 64.537 63.100 -0.021 0.000 0.843 208 P CB -0.046 31.670 31.700 0.025 0.000 0.787 209 H N -1.153 117.941 119.070 0.039 0.000 2.518 209 H HA 0.060 4.617 4.556 0.001 0.000 0.289 209 H C 0.738 176.100 175.328 0.057 0.000 1.051 209 H CA 0.541 56.614 56.048 0.043 0.000 1.280 209 H CB -0.198 29.588 29.762 0.039 0.000 1.380 209 H HN 0.108 nan 8.280 nan 0.000 0.566 213 D N 1.749 122.179 120.400 0.051 0.000 2.488 213 D HA 0.454 5.095 4.640 0.001 0.000 0.238 213 D C 0.065 176.371 176.300 0.011 0.000 1.138 213 D CA 1.171 55.203 54.000 0.055 0.000 0.873 213 D CB 1.214 42.066 40.800 0.086 0.000 1.183 213 D HN 0.001 nan 8.370 nan 0.000 0.458 214 T N 1.776 116.338 114.554 0.013 0.000 2.886 214 T HA 0.616 4.967 4.350 0.001 0.000 0.292 214 T C -0.096 174.600 174.700 -0.007 0.000 1.012 214 T CA -0.732 61.366 62.100 -0.003 0.000 0.982 214 T CB 0.823 69.702 68.868 0.017 0.000 1.018 214 T HN 0.329 nan 8.240 nan 0.000 0.451 215 I N -0.446 120.106 120.570 -0.030 0.000 2.785 215 I HA 0.688 4.859 4.170 0.001 0.000 0.302 215 I C -0.934 175.188 176.117 0.009 0.000 1.069 215 I CA -1.062 60.233 61.300 -0.008 0.000 1.045 215 I CB 2.112 40.080 38.000 -0.053 0.000 1.236 215 I HN 0.355 nan 8.210 nan 0.000 0.429 216 D N 3.169 123.585 120.400 0.027 0.000 2.325 216 D HA 0.113 4.754 4.640 0.001 0.000 0.251 216 D C 1.254 177.569 176.300 0.025 0.000 1.196 216 D CA 0.088 54.103 54.000 0.025 0.000 0.866 216 D CB 1.612 42.430 40.800 0.030 0.000 1.101 216 D HN 0.712 nan 8.370 nan 0.000 0.476 217 S N 4.392 120.104 115.700 0.020 0.000 2.419 217 S HA -0.175 4.296 4.470 0.001 0.000 0.233 217 S C 1.622 176.236 174.600 0.022 0.000 1.016 217 S CA 0.544 58.758 58.200 0.022 0.000 0.974 217 S CB -0.111 63.100 63.200 0.018 0.000 0.786 217 S HN 0.550 nan 8.310 nan 0.000 0.492 218 R N 1.477 121.988 120.500 0.019 0.000 2.241 218 R HA 0.105 4.446 4.340 0.001 0.000 0.224 218 R C 0.887 177.201 176.300 0.024 0.000 1.101 218 R CA 1.051 57.161 56.100 0.017 0.000 0.995 218 R CB -0.452 29.857 30.300 0.016 0.000 0.870 218 R HN 0.456 nan 8.270 nan 0.000 0.463 219 N N 0.538 119.258 118.700 0.033 0.000 2.336 219 N HA 0.078 4.819 4.740 0.001 0.000 0.189 219 N C 0.178 175.718 175.510 0.051 0.000 1.113 219 N CA 0.362 53.437 53.050 0.042 0.000 0.858 219 N CB 0.371 38.889 38.487 0.051 0.000 0.970 219 N HN 0.146 nan 8.380 nan 0.000 0.471 220 I N 1.049 121.648 120.570 0.048 0.000 2.379 220 I HA 0.009 4.180 4.170 0.001 0.000 0.290 220 I C 1.657 177.802 176.117 0.047 0.000 1.063 220 I CA -0.004 61.327 61.300 0.053 0.000 1.351 220 I CB 1.156 39.186 38.000 0.049 0.000 1.410 220 I HN 0.059 nan 8.210 nan 0.000 0.505 221 E N 7.039 127.266 120.200 0.045 0.000 2.033 221 E HA -0.043 4.308 4.350 0.001 0.000 0.189 221 E C 0.179 176.797 176.600 0.032 0.000 0.979 221 E CA 0.897 57.318 56.400 0.036 0.000 0.802 221 E CB 0.487 30.204 29.700 0.029 0.000 0.763 221 E HN 0.692 nan 8.360 nan 0.000 0.449 222 K N -0.844 119.567 120.400 0.018 0.000 2.607 222 K HA 0.423 4.744 4.320 0.001 0.000 0.287 222 K C -1.336 175.248 176.600 -0.026 0.000 0.996 222 K CA -0.722 55.565 56.287 -0.001 0.000 0.876 222 K CB 1.066 33.553 32.500 -0.021 0.000 1.496 222 K HN -0.071 nan 8.250 nan 0.000 0.415 223 I N 1.158 121.698 120.570 -0.049 0.000 2.498 223 I HA 0.325 4.496 4.170 0.001 0.000 0.290 223 I C -1.076 174.979 176.117 -0.104 0.000 1.032 223 I CA -0.680 60.567 61.300 -0.088 0.000 1.073 223 I CB 2.189 40.120 38.000 -0.116 0.000 1.251 223 I HN 0.604 nan 8.210 nan 0.000 0.426 224 E N 5.494 125.622 120.200 -0.120 0.000 2.246 224 E HA 0.574 4.925 4.350 0.001 0.000 0.266 224 E C -1.442 175.080 176.600 -0.130 0.000 0.880 224 E CA -0.696 55.629 56.400 -0.124 0.000 0.762 224 E CB 3.144 32.769 29.700 -0.125 0.000 1.180 224 E HN 0.220 nan 8.360 nan 0.000 0.416 225 V N 3.334 123.167 119.914 -0.135 0.000 2.540 225 V HA 0.358 4.479 4.120 0.001 0.000 0.302 225 V C -0.406 175.613 176.094 -0.125 0.000 1.035 225 V CA -1.119 61.101 62.300 -0.134 0.000 0.873 225 V CB 1.638 33.362 31.823 -0.165 0.000 0.992 225 V HN 0.701 nan 8.190 nan 0.000 0.428 226 N N 5.928 124.566 118.700 -0.102 0.000 2.446 226 N HA 0.573 5.314 4.740 0.001 0.000 0.265 226 N C -1.182 174.280 175.510 -0.079 0.000 0.975 226 N CA -0.479 52.520 53.050 -0.086 0.000 0.928 226 N CB 2.348 40.792 38.487 -0.071 0.000 1.160 226 N HN 0.554 nan 8.380 nan 0.000 0.495 227 L N 0.000 121.174 121.223 -0.081 0.000 2.949 227 L HA 0.000 4.341 4.340 0.001 0.000 0.249 227 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 227 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502