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 2o52_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDFLFKFLVI GSAGTGKSCL LHQFIEXXXX XXXXXXXXVE FGSRVVNVGG DATA SEQUENCE KTVKLQIWDT AGQERFRSVT RSYYRGAAGA LLVYDITSRE TYNSLAAWLT DATA SEQUENCE DARTLASPNI VVILCGNKKD LDPEREVTFL EASRFAQENE LMFLETSALT DATA SEQUENCE GENVEEAFLK CARTILNKID SGELDPERM 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.537 174.600 -0.105 0.000 1.055 5 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 5 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 6 D N 0.195 120.532 120.400 -0.105 0.000 2.249 6 D HA 0.178 4.786 4.640 -0.053 0.000 0.205 6 D C -0.214 175.708 176.300 -0.630 0.000 0.962 6 D CA 1.374 55.204 54.000 -0.283 0.000 0.860 6 D CB 0.184 40.881 40.800 -0.172 0.000 0.955 6 D HN 0.334 nan 8.370 nan 0.000 0.505 7 F N -0.101 119.717 119.950 -0.220 0.000 2.588 7 F HA 0.441 4.934 4.527 -0.055 0.000 0.310 7 F C -0.451 175.049 175.800 -0.501 0.000 1.082 7 F CA -0.896 56.834 58.000 -0.450 0.000 0.929 7 F CB 2.054 40.662 39.000 -0.652 0.000 1.254 7 F HN -0.393 nan 8.300 nan 0.000 0.455 8 L N 3.602 124.587 121.223 -0.397 0.000 2.372 8 L HA 0.564 4.872 4.340 -0.053 0.000 0.274 8 L C -1.527 175.223 176.870 -0.200 0.000 0.988 8 L CA -0.467 54.235 54.840 -0.230 0.000 0.833 8 L CB 1.407 43.419 42.059 -0.079 0.000 1.236 8 L HN 0.412 nan 8.230 nan 0.000 0.410 9 F N 1.972 121.975 119.950 0.088 0.000 2.556 9 F HA 0.436 4.931 4.527 -0.054 0.000 0.314 9 F C 0.143 176.019 175.800 0.126 0.000 1.106 9 F CA -1.213 56.856 58.000 0.115 0.000 0.911 9 F CB 2.141 41.216 39.000 0.125 0.000 1.190 9 F HN 0.263 nan 8.300 nan 0.000 0.448 10 K N 2.933 123.565 120.400 0.387 0.000 2.227 10 K HA 0.514 4.802 4.320 -0.053 0.000 0.280 10 K C -1.711 175.132 176.600 0.404 0.000 1.041 10 K CA -0.122 56.321 56.287 0.261 0.000 0.905 10 K CB 0.545 33.039 32.500 -0.010 0.000 1.068 10 K HN 0.404 nan 8.250 nan 0.000 0.470 11 F N 3.929 123.927 119.950 0.080 0.000 2.546 11 F HA 0.470 4.967 4.527 -0.050 0.000 0.320 11 F C -0.117 175.694 175.800 0.019 0.000 1.076 11 F CA -1.035 57.002 58.000 0.062 0.000 0.928 11 F CB 1.374 40.486 39.000 0.186 0.000 1.189 11 F HN 0.322 nan 8.300 nan 0.000 0.465 12 L N 2.088 123.329 121.223 0.030 0.000 2.304 12 L HA 0.856 5.164 4.340 -0.053 0.000 0.268 12 L C -1.070 175.864 176.870 0.107 0.000 1.010 12 L CA -1.264 53.593 54.840 0.028 0.000 0.813 12 L CB 1.948 43.953 42.059 -0.091 0.000 1.315 12 L HN 0.157 nan 8.230 nan 0.000 0.445 13 V N 2.541 122.568 119.914 0.189 0.000 2.498 13 V HA 0.418 4.506 4.120 -0.053 0.000 0.283 13 V C -0.332 175.761 176.094 -0.003 0.000 1.015 13 V CA -0.327 62.014 62.300 0.067 0.000 0.867 13 V CB 1.458 33.352 31.823 0.117 0.000 1.025 13 V HN 0.605 nan 8.190 nan 0.000 0.441 14 I N 1.361 121.869 120.570 -0.102 0.000 2.957 14 I HA 1.121 5.259 4.170 -0.053 0.000 0.310 14 I C 0.264 176.066 176.117 -0.525 0.000 1.063 14 I CA -0.671 60.452 61.300 -0.295 0.000 1.033 14 I CB 2.515 40.477 38.000 -0.063 0.000 1.230 14 I HN 0.788 nan 8.210 nan 0.000 0.447 15 G N 1.733 109.799 108.800 -1.223 0.000 2.369 15 G HA2 0.087 4.015 3.960 -0.053 0.000 0.307 15 G HA3 0.087 4.015 3.960 -0.053 0.000 0.307 15 G C -1.112 173.060 174.900 -1.214 0.000 1.327 15 G CA -0.669 43.645 45.100 -1.310 0.000 0.963 15 G HN 0.802 nan 8.290 nan 0.000 0.590 16 S N -0.112 115.291 115.700 -0.496 0.000 2.563 16 S HA 0.502 4.940 4.470 -0.053 0.000 0.284 16 S C 1.152 175.682 174.600 -0.117 0.000 1.331 16 S CA 0.386 58.555 58.200 -0.052 0.000 1.047 16 S CB 1.009 64.273 63.200 0.106 0.000 0.859 16 S HN 1.928 nan 8.310 nan 0.000 0.514 17 A N 1.657 124.454 122.820 -0.038 0.000 2.565 17 A HA 0.461 4.749 4.320 -0.053 0.000 0.237 17 A C 1.513 179.063 177.584 -0.056 0.000 1.053 17 A CA 0.254 52.249 52.037 -0.069 0.000 0.755 17 A CB -1.022 17.930 19.000 -0.080 0.000 0.980 17 A HN 1.952 nan 8.150 nan 0.000 0.506 18 G N 1.363 110.127 108.800 -0.060 0.000 2.143 18 G HA2 -0.245 3.683 3.960 -0.053 0.000 0.249 18 G HA3 -0.245 3.683 3.960 -0.053 0.000 0.249 18 G C 0.722 175.602 174.900 -0.034 0.000 0.981 18 G CA 1.318 46.394 45.100 -0.040 0.000 0.665 18 G HN 2.010 nan 8.290 nan 0.000 0.528 19 T N -2.624 111.899 114.554 -0.052 0.000 3.081 19 T HA 0.460 4.778 4.350 -0.053 0.000 0.250 19 T C 2.075 176.741 174.700 -0.056 0.000 1.100 19 T CA 1.401 63.470 62.100 -0.051 0.000 1.038 19 T CB 0.594 69.421 68.868 -0.069 0.000 0.962 19 T HN 2.136 nan 8.240 nan 0.000 0.516 20 G N 1.541 110.315 108.800 -0.043 0.000 2.138 20 G HA2 -0.218 3.710 3.960 -0.053 0.000 0.193 20 G HA3 -0.218 3.710 3.960 -0.053 0.000 0.193 20 G C 0.711 175.608 174.900 -0.005 0.000 0.998 20 G CA 0.165 45.253 45.100 -0.021 0.000 0.668 20 G HN 0.495 nan 8.290 nan 0.000 0.516 21 K N 0.471 120.855 120.400 -0.026 0.000 2.057 21 K HA -0.006 4.282 4.320 -0.053 0.000 0.207 21 K C 2.547 179.186 176.600 0.066 0.000 1.049 21 K CA 1.648 57.932 56.287 -0.005 0.000 0.931 21 K CB -0.201 32.264 32.500 -0.058 0.000 0.714 21 K HN 0.308 nan 8.250 nan 0.000 0.440 22 S N 0.648 116.380 115.700 0.054 0.000 2.406 22 S HA -0.107 4.331 4.470 -0.053 0.000 0.228 22 S C 2.124 176.796 174.600 0.119 0.000 1.020 22 S CA 0.796 59.048 58.200 0.087 0.000 0.965 22 S CB -0.222 63.008 63.200 0.050 0.000 0.798 22 S HN 0.355 nan 8.310 nan 0.000 0.488 23 C N 1.401 120.758 119.300 0.095 0.000 2.450 23 C HA 0.119 4.547 4.460 -0.053 0.000 0.279 23 C C 2.435 177.530 174.990 0.175 0.000 1.335 23 C CA 0.209 59.302 59.018 0.126 0.000 1.749 23 C CB -1.464 26.322 27.740 0.077 0.000 1.963 23 C HN 0.533 nan 8.230 nan 0.000 0.501 24 L N 0.113 121.436 121.223 0.167 0.000 2.017 24 L HA -0.162 4.146 4.340 -0.053 0.000 0.208 24 L C 2.583 179.672 176.870 0.366 0.000 1.073 24 L CA 1.083 56.069 54.840 0.244 0.000 0.745 24 L CB -0.779 41.392 42.059 0.186 0.000 0.894 24 L HN 0.278 nan 8.230 nan 0.000 0.432 25 L N -0.573 120.856 121.223 0.344 0.000 1.989 25 L HA -0.301 4.007 4.340 -0.053 0.000 0.211 25 L C 2.694 179.692 176.870 0.214 0.000 1.071 25 L CA 1.949 56.974 54.840 0.309 0.000 0.749 25 L CB -0.956 41.266 42.059 0.271 0.000 0.890 25 L HN 0.306 nan 8.230 nan 0.000 0.431 26 H N -1.354 117.780 119.070 0.105 0.000 2.353 26 H HA -0.203 4.325 4.556 -0.047 0.000 0.300 26 H C 2.141 177.496 175.328 0.045 0.000 1.090 26 H CA 1.880 57.958 56.048 0.048 0.000 1.327 26 H CB 0.325 30.107 29.762 0.033 0.000 1.383 26 H HN 0.433 nan 8.280 nan 0.000 0.508 27 Q N 0.354 120.198 119.800 0.074 0.000 2.050 27 Q HA -0.166 4.142 4.340 -0.053 0.000 0.202 27 Q C 2.224 178.229 176.000 0.008 0.000 0.980 27 Q CA 1.827 57.646 55.803 0.027 0.000 0.840 27 Q CB -0.846 27.968 28.738 0.127 0.000 0.898 27 Q HN 0.450 nan 8.270 nan 0.000 0.424 28 F N -0.537 119.358 119.950 -0.092 0.000 2.216 28 F HA -0.040 4.467 4.527 -0.034 0.000 0.300 28 F C 1.554 177.205 175.800 -0.248 0.000 1.085 28 F CA 1.226 59.097 58.000 -0.215 0.000 1.326 28 F CB 0.064 38.723 39.000 -0.568 0.000 1.027 28 F HN 0.144 nan 8.300 nan 0.000 0.497 29 I N -0.830 119.565 120.570 -0.292 0.000 3.172 29 I HA 0.162 4.300 4.170 -0.053 0.000 0.278 29 I C 1.288 177.217 176.117 -0.314 0.000 1.174 29 I CA 0.658 61.745 61.300 -0.353 0.000 1.445 29 I CB -0.396 37.479 38.000 -0.207 0.000 1.175 29 I HN 0.097 nan 8.210 nan 0.000 0.447 44 E N 5.349 125.560 120.200 0.018 0.000 2.086 44 E HA 0.300 4.618 4.350 -0.053 0.000 0.190 44 E C 0.201 176.906 176.600 0.176 0.000 0.975 44 E CA 1.946 58.405 56.400 0.098 0.000 0.813 44 E CB 0.271 30.046 29.700 0.125 0.000 0.768 44 E HN 0.815 nan 8.360 nan 0.000 0.457 45 F N -3.239 116.659 119.950 -0.087 0.000 2.711 45 F HA 0.785 5.287 4.527 -0.042 0.000 0.313 45 F C -0.191 175.604 175.800 -0.009 0.000 1.141 45 F CA -0.904 57.050 58.000 -0.078 0.000 0.941 45 F CB 1.001 39.825 39.000 -0.294 0.000 1.349 45 F HN -0.130 nan 8.300 nan 0.000 0.464 46 G N 0.219 109.027 108.800 0.013 0.000 2.659 46 G HA2 0.577 4.506 3.960 -0.053 0.000 0.296 46 G HA3 0.577 4.506 3.960 -0.053 0.000 0.296 46 G C -1.940 173.022 174.900 0.104 0.000 1.369 46 G CA -0.712 44.317 45.100 -0.118 0.000 0.937 46 G HN 1.122 nan 8.290 nan 0.000 0.485 47 S N 0.417 116.133 115.700 0.028 0.000 2.513 47 S HA 0.864 5.302 4.470 -0.053 0.000 0.299 47 S C -0.527 174.066 174.600 -0.011 0.000 1.087 47 S CA -0.915 57.340 58.200 0.091 0.000 1.012 47 S CB 2.582 65.872 63.200 0.150 0.000 1.044 47 S HN 0.748 nan 8.310 nan 0.000 0.485 48 R N 1.615 122.112 120.500 -0.004 0.000 2.535 48 R HA 0.469 4.777 4.340 -0.053 0.000 0.274 48 R C -1.915 174.362 176.300 -0.038 0.000 1.090 48 R CA -0.570 55.475 56.100 -0.091 0.000 0.930 48 R CB 2.068 32.200 30.300 -0.280 0.000 1.223 48 R HN 0.651 nan 8.270 nan 0.000 0.441 49 V N 5.144 125.027 119.914 -0.052 0.000 2.432 49 V HA 0.245 4.333 4.120 -0.053 0.000 0.271 49 V C 0.220 176.303 176.094 -0.017 0.000 1.046 49 V CA -0.469 61.818 62.300 -0.022 0.000 0.945 49 V CB 1.156 32.965 31.823 -0.023 0.000 0.992 49 V HN 0.494 nan 8.190 nan 0.000 0.471 50 V N 2.540 122.470 119.914 0.026 0.000 2.513 50 V HA 0.589 4.677 4.120 -0.053 0.000 0.299 50 V C 0.013 176.139 176.094 0.055 0.000 1.035 50 V CA -0.928 61.403 62.300 0.051 0.000 0.889 50 V CB 1.887 33.786 31.823 0.127 0.000 0.988 50 V HN 0.751 nan 8.190 nan 0.000 0.440 51 N N 3.039 121.767 118.700 0.047 0.000 2.411 51 N HA 0.339 5.047 4.740 -0.053 0.000 0.259 51 N C -1.133 174.414 175.510 0.062 0.000 1.103 51 N CA 0.006 53.086 53.050 0.050 0.000 0.954 51 N CB 1.535 40.044 38.487 0.035 0.000 1.085 51 N HN 0.681 nan 8.380 nan 0.000 0.485 52 V N 2.345 122.300 119.914 0.069 0.000 2.349 52 V HA 0.400 4.488 4.120 -0.053 0.000 0.284 52 V C 0.855 176.986 176.094 0.062 0.000 1.014 52 V CA -0.462 61.876 62.300 0.063 0.000 0.826 52 V CB 0.997 32.854 31.823 0.057 0.000 1.009 52 V HN 0.873 nan 8.190 nan 0.000 0.431 53 G N 3.809 112.641 108.800 0.054 0.000 2.295 53 G HA2 0.058 3.987 3.960 -0.053 0.000 0.287 53 G HA3 0.058 3.987 3.960 -0.053 0.000 0.287 53 G C 1.121 176.058 174.900 0.061 0.000 1.055 53 G CA 0.533 45.664 45.100 0.053 0.000 0.922 53 G HN 2.275 nan 8.290 nan 0.000 0.503 54 G N -1.603 107.230 108.800 0.055 0.000 2.155 54 G HA2 -0.284 3.644 3.960 -0.053 0.000 0.257 54 G HA3 -0.284 3.644 3.960 -0.053 0.000 0.257 54 G C 0.273 175.213 174.900 0.067 0.000 0.983 54 G CA 1.319 46.450 45.100 0.052 0.000 0.676 54 G HN 1.098 nan 8.290 nan 0.000 0.528 55 K N 1.090 121.547 120.400 0.095 0.000 2.292 55 K HA 0.553 4.841 4.320 -0.053 0.000 0.257 55 K C 0.357 177.033 176.600 0.126 0.000 0.940 55 K CA -0.085 56.285 56.287 0.139 0.000 0.811 55 K CB 1.402 34.059 32.500 0.263 0.000 1.120 55 K HN 0.224 nan 8.250 nan 0.000 0.428 56 T N -0.681 113.933 114.554 0.100 0.000 2.761 56 T HA 0.281 4.599 4.350 -0.053 0.000 0.296 56 T C 0.078 174.844 174.700 0.110 0.000 0.934 56 T CA -0.819 61.325 62.100 0.073 0.000 1.091 56 T CB 0.474 69.359 68.868 0.028 0.000 0.896 56 T HN 0.105 nan 8.240 nan 0.000 0.515 57 V N 4.142 124.109 119.914 0.088 0.000 2.347 57 V HA 0.379 4.467 4.120 -0.053 0.000 0.280 57 V C 0.437 176.532 176.094 0.002 0.000 1.021 57 V CA -0.907 61.424 62.300 0.052 0.000 0.847 57 V CB 1.201 33.060 31.823 0.061 0.000 0.990 57 V HN 0.905 nan 8.190 nan 0.000 0.444 58 K N 5.458 125.837 120.400 -0.035 0.000 2.285 58 K HA 0.517 4.805 4.320 -0.053 0.000 0.286 58 K C -0.899 175.689 176.600 -0.021 0.000 1.072 58 K CA -0.401 55.874 56.287 -0.019 0.000 0.913 58 K CB 0.528 33.021 32.500 -0.013 0.000 1.067 58 K HN 0.605 nan 8.250 nan 0.000 0.479 59 L N 4.197 125.413 121.223 -0.011 0.000 2.289 59 L HA 0.300 4.608 4.340 -0.053 0.000 0.285 59 L C -0.034 176.896 176.870 0.100 0.000 1.049 59 L CA -0.502 54.311 54.840 -0.046 0.000 0.804 59 L CB 1.539 43.510 42.059 -0.146 0.000 1.195 59 L HN 0.617 nan 8.230 nan 0.000 0.428 60 Q N 4.252 124.166 119.800 0.190 0.000 2.381 60 Q HA 0.486 4.794 4.340 -0.053 0.000 0.263 60 Q C -1.267 175.024 176.000 0.485 0.000 1.030 60 Q CA -0.565 55.443 55.803 0.341 0.000 0.772 60 Q CB 1.253 30.193 28.738 0.337 0.000 1.232 60 Q HN 0.573 nan 8.270 nan 0.000 0.476 61 I N 3.606 124.464 120.570 0.479 0.000 2.312 61 I HA 0.295 4.433 4.170 -0.053 0.000 0.290 61 I C -0.867 175.601 176.117 0.584 0.000 1.008 61 I CA -0.532 61.087 61.300 0.533 0.000 1.226 61 I CB 0.671 38.941 38.000 0.450 0.000 1.371 61 I HN 0.496 nan 8.210 nan 0.000 0.468 62 W N 4.961 126.392 121.300 0.218 0.000 2.338 62 W HA 0.323 4.952 4.660 -0.051 0.000 0.307 62 W C 0.257 176.996 176.519 0.368 0.000 1.167 62 W CA -0.567 56.912 57.345 0.223 0.000 1.208 62 W CB 0.572 29.986 29.460 -0.077 0.000 1.228 62 W HN 0.400 nan 8.180 nan 0.000 0.499 63 D N 0.589 121.300 120.400 0.518 0.000 2.225 63 D HA 0.151 4.759 4.640 -0.053 0.000 0.249 63 D C 1.419 177.932 176.300 0.354 0.000 1.052 63 D CA -0.091 54.133 54.000 0.374 0.000 0.909 63 D CB 1.379 42.308 40.800 0.216 0.000 1.186 63 D HN 0.387 nan 8.370 nan 0.000 0.431 64 T N 1.256 115.840 114.554 0.050 0.000 3.113 64 T HA 0.116 4.434 4.350 -0.053 0.000 0.263 64 T C 1.379 176.059 174.700 -0.033 0.000 1.143 64 T CA 0.335 62.285 62.100 -0.250 0.000 1.090 64 T CB -0.323 68.299 68.868 -0.409 0.000 0.922 64 T HN 0.762 nan 8.240 nan 0.000 0.521 65 A N 0.401 123.252 122.820 0.051 0.000 2.826 65 A HA 0.072 4.360 4.320 -0.053 0.000 0.274 65 A C 1.896 179.528 177.584 0.080 0.000 1.443 65 A CA 1.272 53.352 52.037 0.071 0.000 0.833 65 A CB -2.293 16.760 19.000 0.087 0.000 1.023 65 A HN 2.142 nan 8.150 nan 0.000 0.600 66 G N -2.051 106.782 108.800 0.054 0.000 2.179 66 G HA2 -0.426 3.502 3.960 -0.053 0.000 0.260 66 G HA3 -0.426 3.502 3.960 -0.053 0.000 0.260 66 G C 0.860 175.844 174.900 0.141 0.000 0.977 66 G CA 1.447 46.599 45.100 0.088 0.000 0.641 66 G HN 1.528 nan 8.290 nan 0.000 0.533 67 Q N 0.476 120.354 119.800 0.131 0.000 2.197 67 Q HA -0.185 4.123 4.340 -0.053 0.000 0.207 67 Q C 2.501 178.587 176.000 0.145 0.000 0.984 67 Q CA 2.022 57.931 55.803 0.177 0.000 0.869 67 Q CB -0.168 28.631 28.738 0.103 0.000 0.906 67 Q HN 0.771 nan 8.270 nan 0.000 0.426 68 E N -0.281 119.963 120.200 0.072 0.000 2.338 68 E HA -0.163 4.155 4.350 -0.053 0.000 0.197 68 E C 1.652 178.255 176.600 0.005 0.000 1.007 68 E CA 0.836 57.303 56.400 0.111 0.000 0.849 68 E CB -0.161 29.648 29.700 0.182 0.000 0.774 68 E HN 0.177 nan 8.360 nan 0.000 0.506 69 R N -0.513 119.884 120.500 -0.171 0.000 2.148 69 R HA 0.026 4.334 4.340 -0.053 0.000 0.227 69 R C 1.746 177.682 176.300 -0.605 0.000 1.103 69 R CA 1.440 57.240 56.100 -0.500 0.000 0.983 69 R CB -0.964 28.784 30.300 -0.920 0.000 0.874 69 R HN 0.395 nan 8.270 nan 0.000 0.451 70 F N -0.267 119.712 119.950 0.048 0.000 2.752 70 F HA 0.407 4.901 4.527 -0.054 0.000 0.310 70 F C 0.924 176.748 175.800 0.041 0.000 1.097 70 F CA -0.557 57.467 58.000 0.039 0.000 1.238 70 F CB 0.466 39.485 39.000 0.032 0.000 1.061 70 F HN 0.099 nan 8.300 nan 0.000 0.591 71 R N -1.584 119.026 120.500 0.184 0.000 2.764 71 R HA 0.447 4.755 4.340 -0.053 0.000 0.276 71 R C -0.695 175.670 176.300 0.110 0.000 1.021 71 R CA -0.796 55.384 56.100 0.133 0.000 0.870 71 R CB 0.391 30.774 30.300 0.139 0.000 1.293 71 R HN -0.091 nan 8.270 nan 0.000 0.469 72 S N 0.186 115.936 115.700 0.083 0.000 2.568 72 S HA 0.228 4.666 4.470 -0.053 0.000 0.282 72 S C 0.494 175.175 174.600 0.135 0.000 1.338 72 S CA -0.812 57.438 58.200 0.082 0.000 1.045 72 S CB 0.970 64.200 63.200 0.049 0.000 0.873 72 S HN 0.380 nan 8.310 nan 0.000 0.516 73 V N 2.763 122.792 119.914 0.192 0.000 2.555 73 V HA 0.218 4.306 4.120 -0.053 0.000 0.286 73 V C 1.253 177.504 176.094 0.262 0.000 1.044 73 V CA -0.380 62.052 62.300 0.221 0.000 1.026 73 V CB 1.104 33.095 31.823 0.279 0.000 0.981 73 V HN 1.076 nan 8.190 nan 0.000 0.480 74 T N 5.035 119.725 114.554 0.227 0.000 2.928 74 T HA 0.037 4.355 4.350 -0.053 0.000 0.305 74 T C 1.488 176.389 174.700 0.336 0.000 1.035 74 T CA 0.048 62.289 62.100 0.235 0.000 1.145 74 T CB 0.179 69.174 68.868 0.212 0.000 0.963 74 T HN 0.854 nan 8.240 nan 0.000 0.545 75 R N 2.826 123.487 120.500 0.267 0.000 2.193 75 R HA -0.051 4.257 4.340 -0.053 0.000 0.229 75 R C 2.200 178.664 176.300 0.272 0.000 1.110 75 R CA 1.715 57.990 56.100 0.292 0.000 0.988 75 R CB -0.560 29.821 30.300 0.135 0.000 0.871 75 R HN 0.644 nan 8.270 nan 0.000 0.458 76 S N 0.102 115.933 115.700 0.219 0.000 2.447 76 S HA -0.226 4.212 4.470 -0.053 0.000 0.233 76 S C 1.833 176.504 174.600 0.118 0.000 1.006 76 S CA 0.609 58.905 58.200 0.159 0.000 0.957 76 S CB -0.641 62.666 63.200 0.179 0.000 0.773 76 S HN 0.600 nan 8.310 nan 0.000 0.507 77 Y N 1.555 121.917 120.300 0.103 0.000 2.128 77 Y HA -0.204 4.313 4.550 -0.055 0.000 0.284 77 Y C 1.959 177.687 175.900 -0.288 0.000 1.154 77 Y CA 1.811 59.903 58.100 -0.014 0.000 1.149 77 Y CB -0.540 37.909 38.460 -0.018 0.000 0.976 77 Y HN 0.260 nan 8.280 nan 0.000 0.505 78 Y N 0.086 120.320 120.300 -0.110 0.000 2.314 78 Y HA -0.033 4.486 4.550 -0.051 0.000 0.293 78 Y C 1.438 177.176 175.900 -0.269 0.000 1.129 78 Y CA 0.962 58.948 58.100 -0.190 0.000 1.201 78 Y CB -0.426 38.040 38.460 0.010 0.000 0.999 78 Y HN -0.099 nan 8.280 nan 0.000 0.541 79 R N 0.626 121.094 120.500 -0.052 0.000 2.538 79 R HA 0.193 4.501 4.340 -0.053 0.000 0.282 79 R C 1.116 177.313 176.300 -0.173 0.000 1.009 79 R CA 1.206 57.263 56.100 -0.071 0.000 1.063 79 R CB -0.157 30.124 30.300 -0.032 0.000 0.945 79 R HN 0.536 nan 8.270 nan 0.000 0.414 80 G N 1.943 110.683 108.800 -0.100 0.000 2.179 80 G HA2 -0.305 3.623 3.960 -0.053 0.000 0.260 80 G HA3 -0.305 3.623 3.960 -0.053 0.000 0.260 80 G C 0.057 174.904 174.900 -0.088 0.000 0.977 80 G CA 0.064 45.114 45.100 -0.083 0.000 0.641 80 G HN 0.930 nan 8.290 nan 0.000 0.533 81 A N -0.061 122.681 122.820 -0.131 0.000 2.409 81 A HA 0.844 5.132 4.320 -0.053 0.000 0.262 81 A C 1.407 178.947 177.584 -0.073 0.000 1.113 81 A CA 0.911 52.876 52.037 -0.120 0.000 0.790 81 A CB 0.938 19.824 19.000 -0.189 0.000 1.046 81 A HN 1.656 nan 8.150 nan 0.000 0.496 82 A N 2.486 125.284 122.820 -0.038 0.000 1.984 82 A HA 0.507 4.795 4.320 -0.053 0.000 0.214 82 A C 1.156 178.561 177.584 -0.300 0.000 1.173 82 A CA 1.202 53.143 52.037 -0.159 0.000 0.673 82 A CB -0.189 18.626 19.000 -0.309 0.000 0.830 82 A HN 1.566 nan 8.150 nan 0.000 0.453 83 G N -2.156 106.374 108.800 -0.449 0.000 2.619 83 G HA2 0.660 4.588 3.960 -0.053 0.000 0.296 83 G HA3 0.660 4.588 3.960 -0.053 0.000 0.296 83 G C -1.121 173.276 174.900 -0.838 0.000 1.334 83 G CA 0.029 44.577 45.100 -0.920 0.000 0.934 83 G HN 1.001 nan 8.290 nan 0.000 0.476 84 A N 0.265 122.710 122.820 -0.624 0.000 2.520 84 A HA 0.679 4.967 4.320 -0.053 0.000 0.298 84 A C -1.458 175.932 177.584 -0.323 0.000 1.051 84 A CA -0.567 51.245 52.037 -0.375 0.000 0.690 84 A CB 1.562 20.471 19.000 -0.153 0.000 1.281 84 A HN 0.648 nan 8.150 nan 0.000 0.402 85 L N 1.888 122.942 121.223 -0.282 0.000 2.313 85 L HA 0.410 4.719 4.340 -0.053 0.000 0.282 85 L C -0.165 176.627 176.870 -0.130 0.000 1.092 85 L CA -0.083 54.608 54.840 -0.248 0.000 0.831 85 L CB 0.857 42.693 42.059 -0.371 0.000 1.159 85 L HN 0.638 nan 8.230 nan 0.000 0.442 86 L N 5.784 126.968 121.223 -0.066 0.000 2.255 86 L HA 0.536 4.844 4.340 -0.053 0.000 0.289 86 L C -0.551 176.328 176.870 0.014 0.000 1.046 86 L CA 0.026 54.862 54.840 -0.007 0.000 0.816 86 L CB 1.088 43.194 42.059 0.078 0.000 1.197 86 L HN 0.300 nan 8.230 nan 0.000 0.427 87 V N 6.516 126.398 119.914 -0.053 0.000 2.459 87 V HA 0.516 4.604 4.120 -0.053 0.000 0.295 87 V C -0.523 175.579 176.094 0.013 0.000 1.029 87 V CA -0.575 61.690 62.300 -0.059 0.000 0.874 87 V CB 1.192 32.938 31.823 -0.127 0.000 0.985 87 V HN 0.728 nan 8.190 nan 0.000 0.438 88 Y N 1.017 121.306 120.300 -0.019 0.000 2.633 88 Y HA 0.826 5.346 4.550 -0.052 0.000 0.339 88 Y C -0.756 175.157 175.900 0.022 0.000 1.045 88 Y CA -1.803 56.299 58.100 0.003 0.000 1.098 88 Y CB 1.316 39.813 38.460 0.062 0.000 1.296 88 Y HN 0.516 nan 8.280 nan 0.000 0.494 89 D N 1.624 122.069 120.400 0.075 0.000 2.280 89 D HA 0.187 4.795 4.640 -0.053 0.000 0.236 89 D C 0.939 177.303 176.300 0.107 0.000 1.082 89 D CA -0.622 53.374 54.000 -0.006 0.000 0.834 89 D CB 1.205 42.025 40.800 0.033 0.000 1.100 89 D HN 0.781 nan 8.370 nan 0.000 0.486 90 I N 1.452 122.023 120.570 0.002 0.000 2.567 90 I HA -0.124 4.014 4.170 -0.053 0.000 0.257 90 I C 1.472 177.647 176.117 0.097 0.000 1.184 90 I CA 1.368 62.741 61.300 0.121 0.000 1.451 90 I CB -0.523 37.521 38.000 0.073 0.000 1.089 90 I HN 0.345 nan 8.210 nan 0.000 0.441 91 T N -2.534 112.058 114.554 0.063 0.000 3.129 91 T HA 0.144 4.462 4.350 -0.053 0.000 0.251 91 T C 0.739 175.470 174.700 0.053 0.000 1.117 91 T CA 0.202 62.330 62.100 0.046 0.000 1.034 91 T CB -0.265 68.620 68.868 0.028 0.000 0.968 91 T HN 0.317 nan 8.240 nan 0.000 0.526 92 S N 0.127 115.878 115.700 0.085 0.000 2.721 92 S HA 0.405 4.843 4.470 -0.053 0.000 0.264 92 S C 0.928 175.596 174.600 0.114 0.000 1.161 92 S CA -0.926 57.324 58.200 0.083 0.000 1.113 92 S CB 0.774 64.019 63.200 0.076 0.000 1.079 92 S HN 0.341 nan 8.310 nan 0.000 0.479 93 R N 2.184 122.729 120.500 0.076 0.000 2.127 93 R HA -0.127 4.181 4.340 -0.053 0.000 0.238 93 R C 1.225 177.589 176.300 0.106 0.000 1.134 93 R CA 1.876 58.029 56.100 0.088 0.000 0.975 93 R CB -0.109 30.218 30.300 0.045 0.000 0.865 93 R HN 0.626 nan 8.270 nan 0.000 0.447 94 E N -0.185 120.058 120.200 0.072 0.000 2.085 94 E HA -0.171 4.147 4.350 -0.053 0.000 0.194 94 E C 2.089 178.731 176.600 0.071 0.000 0.994 94 E CA 1.999 58.432 56.400 0.054 0.000 0.801 94 E CB -0.461 29.265 29.700 0.044 0.000 0.743 94 E HN 0.453 nan 8.360 nan 0.000 0.453 95 T N -1.521 113.097 114.554 0.107 0.000 2.821 95 T HA -0.219 4.099 4.350 -0.053 0.000 0.267 95 T C 1.938 176.712 174.700 0.124 0.000 1.046 95 T CA 1.086 63.269 62.100 0.137 0.000 1.139 95 T CB -0.547 68.412 68.868 0.152 0.000 0.871 95 T HN 0.279 nan 8.240 nan 0.000 0.454 96 Y N 3.071 123.337 120.300 -0.055 0.000 2.163 96 Y HA -0.006 4.511 4.550 -0.054 0.000 0.288 96 Y C 2.095 177.793 175.900 -0.337 0.000 1.136 96 Y CA 1.536 59.434 58.100 -0.336 0.000 1.147 96 Y CB -0.628 37.557 38.460 -0.458 0.000 0.987 96 Y HN 0.146 nan 8.280 nan 0.000 0.509 97 N N -0.033 118.517 118.700 -0.251 0.000 2.443 97 N HA -0.137 4.571 4.740 -0.053 0.000 0.184 97 N C 1.867 177.243 175.510 -0.224 0.000 1.037 97 N CA 1.289 54.164 53.050 -0.291 0.000 0.896 97 N CB -0.521 37.906 38.487 -0.101 0.000 0.959 97 N HN 0.537 nan 8.380 nan 0.000 0.442 98 S N -0.059 115.577 115.700 -0.107 0.000 2.562 98 S HA 0.119 4.557 4.470 -0.053 0.000 0.221 98 S C 1.892 176.545 174.600 0.089 0.000 0.975 98 S CA -0.108 58.103 58.200 0.019 0.000 0.918 98 S CB -0.304 63.016 63.200 0.200 0.000 0.772 98 S HN 0.176 nan 8.310 nan 0.000 0.531 99 L N 1.217 122.388 121.223 -0.086 0.000 2.042 99 L HA -0.105 4.203 4.340 -0.053 0.000 0.210 99 L C 3.192 180.135 176.870 0.122 0.000 1.076 99 L CA 1.408 56.235 54.840 -0.022 0.000 0.749 99 L CB -0.912 40.858 42.059 -0.482 0.000 0.893 99 L HN 0.493 nan 8.230 nan 0.000 0.432 100 A N -0.041 122.818 122.820 0.065 0.000 1.940 100 A HA -0.205 4.083 4.320 -0.053 0.000 0.219 100 A C 2.520 180.123 177.584 0.032 0.000 1.176 100 A CA 1.916 54.029 52.037 0.126 0.000 0.631 100 A CB -0.688 18.360 19.000 0.081 0.000 0.814 100 A HN 0.429 nan 8.150 nan 0.000 0.446 101 A N -1.437 121.349 122.820 -0.056 0.000 1.897 101 A HA -0.090 4.198 4.320 -0.053 0.000 0.215 101 A C 1.998 179.475 177.584 -0.178 0.000 1.181 101 A CA 1.211 53.136 52.037 -0.187 0.000 0.620 101 A CB -0.902 17.896 19.000 -0.337 0.000 0.821 101 A HN 0.738 nan 8.150 nan 0.000 0.443 102 W N -0.572 120.735 121.300 0.012 0.000 2.358 102 W HA -0.113 4.516 4.660 -0.051 0.000 0.303 102 W C 2.030 178.585 176.519 0.059 0.000 1.208 102 W CA 0.900 58.279 57.345 0.056 0.000 1.274 102 W CB -0.363 29.135 29.460 0.063 0.000 1.138 102 W HN 0.368 nan 8.180 nan 0.000 0.515 103 L N 0.217 121.597 121.223 0.260 0.000 2.056 103 L HA -0.151 4.157 4.340 -0.053 0.000 0.207 103 L C 2.262 179.166 176.870 0.056 0.000 1.078 103 L CA 2.252 57.182 54.840 0.151 0.000 0.749 103 L CB -1.283 40.855 42.059 0.131 0.000 0.901 103 L HN -0.156 nan 8.230 nan 0.000 0.433 104 T N -0.427 114.134 114.554 0.013 0.000 2.708 104 T HA -0.170 4.148 4.350 -0.053 0.000 0.266 104 T C 1.486 176.132 174.700 -0.091 0.000 1.037 104 T CA 1.545 63.616 62.100 -0.047 0.000 1.146 104 T CB -0.382 68.445 68.868 -0.068 0.000 0.865 104 T HN 0.390 nan 8.240 nan 0.000 0.435 105 D N 1.329 121.663 120.400 -0.111 0.000 2.104 105 D HA -0.058 4.550 4.640 -0.053 0.000 0.194 105 D C 2.367 178.454 176.300 -0.354 0.000 0.994 105 D CA 1.361 55.210 54.000 -0.252 0.000 0.830 105 D CB -0.555 40.109 40.800 -0.226 0.000 0.959 105 D HN 0.404 nan 8.370 nan 0.000 0.452 106 A N 0.822 123.603 122.820 -0.065 0.000 1.908 106 A HA -0.187 4.101 4.320 -0.053 0.000 0.218 106 A C 2.185 179.750 177.584 -0.032 0.000 1.181 106 A CA 1.429 53.506 52.037 0.066 0.000 0.627 106 A CB -0.464 18.666 19.000 0.216 0.000 0.818 106 A HN 0.130 nan 8.150 nan 0.000 0.445 107 R N -1.183 119.288 120.500 -0.047 0.000 2.189 107 R HA -0.022 4.286 4.340 -0.053 0.000 0.218 107 R C 1.821 178.073 176.300 -0.080 0.000 1.074 107 R CA 1.524 57.590 56.100 -0.056 0.000 0.991 107 R CB -0.233 30.038 30.300 -0.049 0.000 0.883 107 R HN 0.557 nan 8.270 nan 0.000 0.457 108 T N 0.378 114.860 114.554 -0.120 0.000 3.010 108 T HA 0.107 4.425 4.350 -0.053 0.000 0.252 108 T C 1.670 176.289 174.700 -0.134 0.000 1.047 108 T CA 0.605 62.633 62.100 -0.120 0.000 1.140 108 T CB 0.208 68.998 68.868 -0.130 0.000 0.885 108 T HN 0.096 nan 8.240 nan 0.000 0.464 109 L N 0.100 121.192 121.223 -0.218 0.000 2.463 109 L HA 0.399 4.707 4.340 -0.053 0.000 0.219 109 L C 2.575 179.414 176.870 -0.051 0.000 1.088 109 L CA 0.259 54.986 54.840 -0.189 0.000 0.849 109 L CB -0.395 41.423 42.059 -0.402 0.000 1.012 109 L HN 0.195 nan 8.230 nan 0.000 0.468 110 A N 0.036 122.840 122.820 -0.025 0.000 2.070 110 A HA 0.348 4.637 4.320 -0.053 0.000 0.221 110 A C 0.857 178.428 177.584 -0.022 0.000 1.603 110 A CA 0.970 53.020 52.037 0.021 0.000 0.639 110 A CB -0.036 19.000 19.000 0.059 0.000 1.235 110 A HN 0.356 nan 8.150 nan 0.000 0.518 111 S N -3.284 112.397 115.700 -0.032 0.000 2.633 111 S HA 0.413 4.851 4.470 -0.053 0.000 0.271 111 S C -3.013 171.560 174.600 -0.044 0.000 1.112 111 S CA -0.279 57.898 58.200 -0.038 0.000 0.828 111 S CB 0.782 63.963 63.200 -0.031 0.000 1.086 111 S HN -0.013 nan 8.310 nan 0.000 0.461 112 P HA 0.135 nan 4.420 nan 0.000 0.230 112 P C 0.401 177.672 177.300 -0.049 0.000 1.158 112 P CA 0.738 63.810 63.100 -0.046 0.000 0.769 112 P CB -0.180 31.495 31.700 -0.041 0.000 0.807 113 N N -0.703 117.968 118.700 -0.049 0.000 2.270 113 N HA 0.084 4.792 4.740 -0.053 0.000 0.198 113 N C 0.563 176.025 175.510 -0.081 0.000 1.117 113 N CA -0.276 52.739 53.050 -0.057 0.000 0.845 113 N CB 0.107 38.568 38.487 -0.044 0.000 0.980 113 N HN 0.254 nan 8.380 nan 0.000 0.486 114 I N 1.660 122.180 120.570 -0.084 0.000 2.683 114 I HA -0.067 4.071 4.170 -0.053 0.000 0.286 114 I C -0.260 175.774 176.117 -0.139 0.000 1.175 114 I CA -0.021 61.208 61.300 -0.119 0.000 1.429 114 I CB 0.686 38.632 38.000 -0.090 0.000 1.371 114 I HN -0.290 nan 8.210 nan 0.000 0.569 115 V N 8.383 128.179 119.914 -0.197 0.000 2.432 115 V HA 0.204 4.292 4.120 -0.053 0.000 0.271 115 V C 0.007 175.969 176.094 -0.219 0.000 1.046 115 V CA -0.338 61.849 62.300 -0.188 0.000 0.945 115 V CB 1.172 32.877 31.823 -0.197 0.000 0.992 115 V HN 0.463 nan 8.190 nan 0.000 0.471 116 V N 6.933 126.759 119.914 -0.147 0.000 2.448 116 V HA 0.504 4.592 4.120 -0.053 0.000 0.295 116 V C -0.256 175.784 176.094 -0.089 0.000 1.025 116 V CA -0.528 61.696 62.300 -0.127 0.000 0.859 116 V CB 1.937 33.724 31.823 -0.060 0.000 0.988 116 V HN 0.758 nan 8.190 nan 0.000 0.431 117 I N 5.349 125.855 120.570 -0.107 0.000 2.362 117 I HA 0.480 4.618 4.170 -0.053 0.000 0.289 117 I C -0.607 175.514 176.117 0.007 0.000 0.994 117 I CA -0.859 60.412 61.300 -0.048 0.000 1.158 117 I CB 1.395 39.342 38.000 -0.088 0.000 1.315 117 I HN 0.581 nan 8.210 nan 0.000 0.451 118 L N 8.698 129.997 121.223 0.127 0.000 2.367 118 L HA 0.316 4.624 4.340 -0.053 0.000 0.275 118 L C -1.053 175.996 176.870 0.300 0.000 1.129 118 L CA 0.358 55.349 54.840 0.251 0.000 0.839 118 L CB 0.355 42.618 42.059 0.339 0.000 1.133 118 L HN 0.683 nan 8.230 nan 0.000 0.453 119 C N 4.416 123.835 119.300 0.197 0.000 2.344 119 C HA 0.606 5.034 4.460 -0.053 0.000 0.326 119 C C 0.714 175.616 174.990 -0.147 0.000 1.201 119 C CA -1.071 57.967 59.018 0.033 0.000 1.410 119 C CB 0.451 28.133 27.740 -0.097 0.000 2.070 119 C HN 0.998 nan 8.230 nan 0.000 0.445 120 G N 3.047 111.745 108.800 -0.171 0.000 2.448 120 G HA2 0.336 4.264 3.960 -0.053 0.000 0.309 120 G HA3 0.336 4.264 3.960 -0.053 0.000 0.309 120 G C -0.284 174.356 174.900 -0.434 0.000 1.027 120 G CA 0.110 44.722 45.100 -0.813 0.000 1.104 120 G HN 0.730 nan 8.290 nan 0.000 0.428 121 N N 1.248 119.681 118.700 -0.444 0.000 2.458 121 N HA 0.307 5.015 4.740 -0.053 0.000 0.271 121 N C 0.643 176.071 175.510 -0.137 0.000 1.210 121 N CA -0.503 52.422 53.050 -0.208 0.000 0.978 121 N CB 0.496 38.889 38.487 -0.156 0.000 1.206 121 N HN 0.501 nan 8.380 nan 0.000 0.536 122 K N -0.501 119.856 120.400 -0.071 0.000 3.299 122 K HA -0.209 4.080 4.320 -0.053 0.000 0.284 122 K C 0.446 177.033 176.600 -0.021 0.000 1.235 122 K CA 0.459 56.725 56.287 -0.035 0.000 0.833 122 K CB -1.256 31.226 32.500 -0.030 0.000 1.330 122 K HN 0.644 nan 8.250 nan 0.000 0.510 123 K N 2.020 122.407 120.400 -0.022 0.000 2.160 123 K HA -0.195 4.093 4.320 -0.053 0.000 0.206 123 K C 1.586 178.189 176.600 0.005 0.000 1.047 123 K CA 2.201 58.487 56.287 -0.002 0.000 0.930 123 K CB 0.012 32.510 32.500 -0.004 0.000 0.720 123 K HN 0.437 nan 8.250 nan 0.000 0.450 124 D N 0.543 120.943 120.400 0.001 0.000 2.309 124 D HA -0.194 4.414 4.640 -0.053 0.000 0.212 124 D C 0.976 177.279 176.300 0.006 0.000 0.968 124 D CA 0.742 54.745 54.000 0.004 0.000 0.882 124 D CB -0.137 40.666 40.800 0.005 0.000 0.918 124 D HN 0.313 nan 8.370 nan 0.000 0.503 125 L N 1.057 122.283 121.223 0.006 0.000 3.001 125 L HA 0.162 4.470 4.340 -0.053 0.000 0.234 125 L C 1.120 177.998 176.870 0.013 0.000 1.321 125 L CA -0.329 54.516 54.840 0.008 0.000 1.138 125 L CB 0.007 42.070 42.059 0.007 0.000 1.503 125 L HN -0.193 nan 8.230 nan 0.000 0.487 126 D N 1.367 121.776 120.400 0.014 0.000 2.182 126 D HA -0.134 4.474 4.640 -0.053 0.000 0.201 126 D C -0.498 175.812 176.300 0.017 0.000 0.986 126 D CA 1.143 55.154 54.000 0.019 0.000 0.847 126 D CB -0.047 40.763 40.800 0.015 0.000 0.942 126 D HN 0.234 nan 8.370 nan 0.000 0.467 127 P HA -0.128 nan 4.420 nan 0.000 0.216 127 P C 0.517 177.824 177.300 0.012 0.000 1.150 127 P CA 1.165 64.271 63.100 0.010 0.000 0.837 127 P CB -0.165 31.540 31.700 0.008 0.000 0.786 128 E N -0.836 119.372 120.200 0.013 0.000 2.451 128 E HA 0.038 4.356 4.350 -0.053 0.000 0.194 128 E C 0.525 177.136 176.600 0.018 0.000 1.027 128 E CA -0.485 55.924 56.400 0.014 0.000 0.914 128 E CB -0.155 29.552 29.700 0.012 0.000 1.054 128 E HN 0.119 nan 8.360 nan 0.000 0.461 129 R N 1.476 121.989 120.500 0.022 0.000 2.566 129 R HA -0.093 4.215 4.340 -0.053 0.000 0.273 129 R C 0.150 176.462 176.300 0.020 0.000 0.981 129 R CA 0.759 56.877 56.100 0.029 0.000 1.091 129 R CB 0.458 30.779 30.300 0.036 0.000 0.924 129 R HN 0.132 nan 8.270 nan 0.000 0.411 130 E N 2.865 123.077 120.200 0.019 0.000 2.606 130 E HA 0.107 4.425 4.350 -0.053 0.000 0.224 130 E C -0.581 175.991 176.600 -0.046 0.000 0.930 130 E CA 0.117 56.516 56.400 -0.003 0.000 1.125 130 E CB 1.213 30.916 29.700 0.006 0.000 1.123 130 E HN 0.348 nan 8.360 nan 0.000 0.522 131 V N 2.229 122.114 119.914 -0.048 0.000 2.540 131 V HA 0.306 4.394 4.120 -0.053 0.000 0.302 131 V C 0.344 176.393 176.094 -0.076 0.000 1.035 131 V CA -0.950 61.244 62.300 -0.177 0.000 0.873 131 V CB 1.624 33.279 31.823 -0.280 0.000 0.992 131 V HN 0.118 nan 8.190 nan 0.000 0.428 132 T N 0.630 115.116 114.554 -0.113 0.000 2.909 132 T HA 0.352 4.670 4.350 -0.053 0.000 0.289 132 T C 0.837 175.595 174.700 0.097 0.000 1.005 132 T CA -0.237 61.876 62.100 0.021 0.000 1.084 132 T CB 0.850 69.728 68.868 0.017 0.000 0.975 132 T HN 0.457 nan 8.240 nan 0.000 0.509 133 F N 1.638 121.647 119.950 0.098 0.000 2.154 133 F HA -0.045 4.450 4.527 -0.054 0.000 0.301 133 F C 1.739 177.655 175.800 0.193 0.000 1.087 133 F CA 1.466 59.605 58.000 0.231 0.000 1.274 133 F CB -0.280 38.832 39.000 0.186 0.000 1.009 133 F HN 0.538 nan 8.300 nan 0.000 0.485 134 L N 0.075 121.453 121.223 0.258 0.000 2.162 134 L HA -0.110 4.198 4.340 -0.053 0.000 0.205 134 L C 2.562 179.436 176.870 0.006 0.000 1.086 134 L CA 1.347 56.287 54.840 0.167 0.000 0.778 134 L CB -0.766 41.408 42.059 0.192 0.000 0.928 134 L HN 0.248 nan 8.230 nan 0.000 0.446 135 E N 0.714 120.890 120.200 -0.040 0.000 2.106 135 E HA -0.219 4.099 4.350 -0.053 0.000 0.192 135 E C 2.123 178.655 176.600 -0.113 0.000 0.984 135 E CA 1.203 57.561 56.400 -0.070 0.000 0.806 135 E CB -0.267 29.369 29.700 -0.107 0.000 0.750 135 E HN 0.368 nan 8.360 nan 0.000 0.458 136 A N 1.830 124.472 122.820 -0.296 0.000 1.902 136 A HA -0.196 4.093 4.320 -0.053 0.000 0.217 136 A C 2.478 179.631 177.584 -0.718 0.000 1.181 136 A CA 2.021 53.768 52.037 -0.482 0.000 0.623 136 A CB -0.815 17.789 19.000 -0.660 0.000 0.818 136 A HN 0.475 nan 8.150 nan 0.000 0.443 137 S N -0.297 115.002 115.700 -0.667 0.000 2.402 137 S HA -0.139 4.299 4.470 -0.053 0.000 0.229 137 S C 2.001 176.508 174.600 -0.156 0.000 1.021 137 S CA 1.014 58.971 58.200 -0.406 0.000 0.974 137 S CB -0.441 62.681 63.200 -0.130 0.000 0.800 137 S HN 0.588 nan 8.310 nan 0.000 0.484 138 R N -0.145 120.301 120.500 -0.088 0.000 2.081 138 R HA 0.021 4.329 4.340 -0.053 0.000 0.235 138 R C 2.117 178.398 176.300 -0.031 0.000 1.131 138 R CA 1.462 57.544 56.100 -0.030 0.000 0.960 138 R CB -0.659 29.644 30.300 0.005 0.000 0.856 138 R HN 0.524 nan 8.270 nan 0.000 0.436 139 F N 1.552 121.413 119.950 -0.148 0.000 2.091 139 F HA -0.281 4.214 4.527 -0.054 0.000 0.299 139 F C 2.300 178.005 175.800 -0.158 0.000 1.103 139 F CA 1.651 59.560 58.000 -0.153 0.000 1.228 139 F CB -0.376 38.517 39.000 -0.179 0.000 0.984 139 F HN 0.009 nan 8.300 nan 0.000 0.477 140 A N -0.103 122.647 122.820 -0.117 0.000 1.858 140 A HA -0.241 4.047 4.320 -0.053 0.000 0.216 140 A C 2.131 179.627 177.584 -0.147 0.000 1.190 140 A CA 1.818 53.778 52.037 -0.129 0.000 0.617 140 A CB -1.042 17.934 19.000 -0.040 0.000 0.827 140 A HN 0.583 nan 8.150 nan 0.000 0.443 141 Q N -0.501 119.239 119.800 -0.100 0.000 2.077 141 Q HA -0.255 4.053 4.340 -0.053 0.000 0.206 141 Q C 1.957 177.882 176.000 -0.124 0.000 0.989 141 Q CA 1.931 57.688 55.803 -0.078 0.000 0.853 141 Q CB -0.283 28.431 28.738 -0.041 0.000 0.907 141 Q HN 0.770 nan 8.270 nan 0.000 0.418 142 E N 0.028 120.123 120.200 -0.174 0.000 2.265 142 E HA -0.100 4.218 4.350 -0.053 0.000 0.196 142 E C 0.871 177.313 176.600 -0.264 0.000 0.996 142 E CA 0.528 56.806 56.400 -0.202 0.000 0.832 142 E CB 0.101 29.671 29.700 -0.217 0.000 0.756 142 E HN 0.321 nan 8.360 nan 0.000 0.491 143 N N 0.494 118.988 118.700 -0.343 0.000 2.200 143 N HA 0.002 4.710 4.740 -0.053 0.000 0.224 143 N C -0.783 174.603 175.510 -0.205 0.000 1.179 143 N CA 0.178 53.022 53.050 -0.344 0.000 0.877 143 N CB 0.893 39.019 38.487 -0.601 0.000 1.072 143 N HN 0.072 nan 8.380 nan 0.000 0.519 144 E N 0.448 120.559 120.200 -0.149 0.000 2.637 144 E HA -0.194 4.124 4.350 -0.053 0.000 0.265 144 E C -0.532 176.023 176.600 -0.074 0.000 1.073 144 E CA 0.652 56.996 56.400 -0.093 0.000 0.778 144 E CB -1.965 27.685 29.700 -0.083 0.000 1.362 144 E HN 0.451 nan 8.360 nan 0.000 0.413 145 L N 0.140 121.320 121.223 -0.071 0.000 2.334 145 L HA 0.498 4.806 4.340 -0.053 0.000 0.276 145 L C 0.772 177.656 176.870 0.022 0.000 1.014 145 L CA -1.104 53.720 54.840 -0.026 0.000 0.815 145 L CB 1.031 43.086 42.059 -0.007 0.000 1.268 145 L HN -0.129 nan 8.230 nan 0.000 0.428 146 M N 2.145 121.767 119.600 0.037 0.000 2.228 146 M HA 0.359 4.807 4.480 -0.053 0.000 0.326 146 M C -0.625 175.779 176.300 0.174 0.000 1.122 146 M CA 0.023 55.370 55.300 0.079 0.000 1.161 146 M CB 0.867 33.489 32.600 0.038 0.000 1.437 146 M HN 0.385 nan 8.290 nan 0.000 0.465 147 F N 2.383 122.329 119.950 -0.008 0.000 2.581 147 F HA 0.738 5.234 4.527 -0.052 0.000 0.311 147 F C -2.057 173.743 175.800 0.001 0.000 1.113 147 F CA -1.139 56.856 58.000 -0.009 0.000 0.935 147 F CB 1.211 40.184 39.000 -0.045 0.000 1.232 147 F HN 0.448 nan 8.300 nan 0.000 0.445 148 L N 4.303 125.189 121.223 -0.560 0.000 2.465 148 L HA 0.470 4.779 4.340 -0.053 0.000 0.257 148 L C -1.042 175.413 176.870 -0.692 0.000 0.988 148 L CA -0.906 53.564 54.840 -0.617 0.000 0.827 148 L CB 2.736 44.658 42.059 -0.227 0.000 1.397 148 L HN 0.562 nan 8.230 nan 0.000 0.410 149 E N 0.957 120.876 120.200 -0.469 0.000 2.204 149 E HA 0.550 4.868 4.350 -0.053 0.000 0.276 149 E C -0.890 175.641 176.600 -0.114 0.000 0.974 149 E CA -0.473 55.806 56.400 -0.203 0.000 0.815 149 E CB 2.303 31.988 29.700 -0.026 0.000 1.119 149 E HN 0.615 nan 8.360 nan 0.000 0.393 150 T N -1.309 113.190 114.554 -0.092 0.000 2.896 150 T HA 0.531 4.849 4.350 -0.053 0.000 0.297 150 T C -0.572 174.106 174.700 -0.036 0.000 1.108 150 T CA -0.924 61.142 62.100 -0.056 0.000 1.004 150 T CB 1.819 70.652 68.868 -0.059 0.000 1.159 150 T HN 0.232 nan 8.240 nan 0.000 0.499 151 S N -0.296 115.400 115.700 -0.007 0.000 2.594 151 S HA 0.633 5.071 4.470 -0.053 0.000 0.296 151 S C 0.980 175.598 174.600 0.030 0.000 1.124 151 S CA -0.198 58.004 58.200 0.004 0.000 1.011 151 S CB 1.000 64.204 63.200 0.007 0.000 1.016 151 S HN 1.131 nan 8.310 nan 0.000 0.485 152 A N 4.447 127.289 122.820 0.036 0.000 2.021 152 A HA 0.130 4.418 4.320 -0.053 0.000 0.216 152 A C 1.768 179.391 177.584 0.065 0.000 1.163 152 A CA 0.766 52.844 52.037 0.069 0.000 0.676 152 A CB -0.521 18.524 19.000 0.075 0.000 0.818 152 A HN 0.809 nan 8.150 nan 0.000 0.453 153 L N 0.474 121.723 121.223 0.044 0.000 2.005 153 L HA -0.109 4.199 4.340 -0.053 0.000 0.207 153 L C 2.701 179.593 176.870 0.036 0.000 1.072 153 L CA 3.058 57.921 54.840 0.039 0.000 0.744 153 L CB -0.896 41.178 42.059 0.025 0.000 0.895 153 L HN 0.504 nan 8.230 nan 0.000 0.433 154 T N -4.086 110.486 114.554 0.029 0.000 2.978 154 T HA 0.276 4.594 4.350 -0.053 0.000 0.262 154 T C 1.548 176.267 174.700 0.031 0.000 1.063 154 T CA 0.718 62.833 62.100 0.025 0.000 1.140 154 T CB -0.054 68.823 68.868 0.017 0.000 0.886 154 T HN 0.710 nan 8.240 nan 0.000 0.470 155 G N 1.073 109.898 108.800 0.041 0.000 2.184 155 G HA2 -0.216 3.712 3.960 -0.053 0.000 0.206 155 G HA3 -0.216 3.712 3.960 -0.053 0.000 0.206 155 G C -0.157 174.775 174.900 0.055 0.000 0.995 155 G CA 0.101 45.235 45.100 0.056 0.000 0.651 155 G HN 0.848 nan 8.290 nan 0.000 0.511 156 E N 0.962 121.183 120.200 0.035 0.000 2.493 156 E HA 0.259 4.577 4.350 -0.053 0.000 0.255 156 E C 1.101 177.718 176.600 0.028 0.000 0.999 156 E CA 0.452 56.868 56.400 0.026 0.000 0.934 156 E CB -0.031 29.675 29.700 0.010 0.000 0.940 156 E HN 0.250 nan 8.360 nan 0.000 0.473 157 N N 2.183 120.904 118.700 0.035 0.000 2.900 157 N HA -0.218 4.490 4.740 -0.053 0.000 0.240 157 N C 0.717 176.264 175.510 0.061 0.000 0.953 157 N CA 0.994 54.062 53.050 0.030 0.000 0.950 157 N CB -1.346 37.133 38.487 -0.015 0.000 1.102 157 N HN 0.315 nan 8.380 nan 0.000 0.593 158 V N 0.771 120.752 119.914 0.112 0.000 2.229 158 V HA -0.206 3.882 4.120 -0.053 0.000 0.243 158 V C 2.335 178.638 176.094 0.348 0.000 1.042 158 V CA 2.423 64.845 62.300 0.203 0.000 1.000 158 V CB -0.400 31.561 31.823 0.230 0.000 0.637 158 V HN 0.425 nan 8.190 nan 0.000 0.446 159 E N -0.064 120.351 120.200 0.358 0.000 2.097 159 E HA -0.306 4.012 4.350 -0.053 0.000 0.196 159 E C 2.081 178.874 176.600 0.322 0.000 1.000 159 E CA 1.874 58.544 56.400 0.450 0.000 0.804 159 E CB -0.024 29.851 29.700 0.292 0.000 0.740 159 E HN 0.672 nan 8.360 nan 0.000 0.454 160 E N 0.052 120.367 120.200 0.191 0.000 2.106 160 E HA -0.122 4.196 4.350 -0.053 0.000 0.192 160 E C 1.773 178.422 176.600 0.082 0.000 0.984 160 E CA 1.082 57.555 56.400 0.121 0.000 0.806 160 E CB -0.187 29.555 29.700 0.070 0.000 0.750 160 E HN 0.389 nan 8.360 nan 0.000 0.458 161 A N 0.258 123.100 122.820 0.036 0.000 1.858 161 A HA -0.164 4.124 4.320 -0.053 0.000 0.216 161 A C 1.939 179.459 177.584 -0.106 0.000 1.190 161 A CA 1.249 53.233 52.037 -0.087 0.000 0.617 161 A CB -0.889 17.987 19.000 -0.206 0.000 0.827 161 A HN 0.231 nan 8.150 nan 0.000 0.443 162 F N 0.130 120.011 119.950 -0.114 0.000 2.126 162 F HA -0.146 4.356 4.527 -0.042 0.000 0.299 162 F C 2.214 178.033 175.800 0.032 0.000 1.096 162 F CA 1.425 59.333 58.000 -0.153 0.000 1.255 162 F CB -0.462 38.063 39.000 -0.792 0.000 0.997 162 F HN 0.097 nan 8.300 nan 0.000 0.479 163 L N -0.237 121.135 121.223 0.248 0.000 2.017 163 L HA -0.241 4.067 4.340 -0.053 0.000 0.208 163 L C 2.419 179.374 176.870 0.142 0.000 1.073 163 L CA 1.532 56.492 54.840 0.200 0.000 0.745 163 L CB -0.676 41.490 42.059 0.178 0.000 0.894 163 L HN 0.113 nan 8.230 nan 0.000 0.432 164 K N -0.772 119.686 120.400 0.098 0.000 2.063 164 K HA -0.251 4.037 4.320 -0.053 0.000 0.208 164 K C 2.276 178.908 176.600 0.054 0.000 1.048 164 K CA 1.782 58.103 56.287 0.057 0.000 0.928 164 K CB -0.489 32.026 32.500 0.025 0.000 0.713 164 K HN 0.394 nan 8.250 nan 0.000 0.442 165 C N 0.733 120.070 119.300 0.062 0.000 2.432 165 C HA -0.105 4.323 4.460 -0.053 0.000 0.277 165 C C 2.870 177.954 174.990 0.155 0.000 1.249 165 C CA 1.280 60.321 59.018 0.039 0.000 1.725 165 C CB -0.894 26.824 27.740 -0.037 0.000 2.028 165 C HN 0.543 nan 8.230 nan 0.000 0.477 166 A N 0.373 123.383 122.820 0.315 0.000 1.902 166 A HA -0.195 4.093 4.320 -0.053 0.000 0.217 166 A C 2.294 179.954 177.584 0.127 0.000 1.181 166 A CA 1.904 54.118 52.037 0.295 0.000 0.623 166 A CB -0.793 18.354 19.000 0.245 0.000 0.818 166 A HN 0.757 nan 8.150 nan 0.000 0.443 167 R N -0.697 119.859 120.500 0.093 0.000 2.081 167 R HA -0.116 4.192 4.340 -0.053 0.000 0.235 167 R C 1.999 178.307 176.300 0.013 0.000 1.131 167 R CA 2.144 58.270 56.100 0.044 0.000 0.960 167 R CB -0.672 29.658 30.300 0.051 0.000 0.856 167 R HN 0.446 nan 8.270 nan 0.000 0.436 168 T N 0.929 115.488 114.554 0.009 0.000 2.821 168 T HA -0.055 4.263 4.350 -0.053 0.000 0.267 168 T C 1.790 176.463 174.700 -0.046 0.000 1.046 168 T CA 1.417 63.506 62.100 -0.019 0.000 1.139 168 T CB -0.105 68.746 68.868 -0.029 0.000 0.871 168 T HN 0.193 nan 8.240 nan 0.000 0.454 169 I N 0.474 121.004 120.570 -0.066 0.000 2.179 169 I HA -0.146 3.993 4.170 -0.053 0.000 0.242 169 I C 2.106 178.168 176.117 -0.092 0.000 1.088 169 I CA 0.992 62.214 61.300 -0.129 0.000 1.357 169 I CB -0.295 37.532 38.000 -0.289 0.000 1.051 169 I HN 0.156 nan 8.210 nan 0.000 0.409 170 L N 0.648 121.815 121.223 -0.094 0.000 2.083 170 L HA -0.204 4.104 4.340 -0.053 0.000 0.209 170 L C 2.176 179.016 176.870 -0.049 0.000 1.083 170 L CA 1.676 56.431 54.840 -0.141 0.000 0.752 170 L CB -1.090 40.852 42.059 -0.195 0.000 0.899 170 L HN 0.252 nan 8.230 nan 0.000 0.433 171 N N -0.208 118.476 118.700 -0.027 0.000 2.120 171 N HA -0.171 4.537 4.740 -0.053 0.000 0.188 171 N C 1.719 177.228 175.510 -0.001 0.000 1.024 171 N CA 1.131 54.178 53.050 -0.005 0.000 0.852 171 N CB -0.139 38.346 38.487 -0.003 0.000 1.003 171 N HN 0.395 nan 8.380 nan 0.000 0.424 172 K N 0.401 120.793 120.400 -0.013 0.000 2.155 172 K HA 0.071 4.359 4.320 -0.053 0.000 0.203 172 K C 2.065 178.673 176.600 0.014 0.000 1.052 172 K CA 0.452 56.735 56.287 -0.007 0.000 0.948 172 K CB 0.026 32.511 32.500 -0.026 0.000 0.728 172 K HN 0.187 nan 8.250 nan 0.000 0.448 173 I N 1.674 122.259 120.570 0.025 0.000 2.142 173 I HA -0.287 3.851 4.170 -0.053 0.000 0.240 173 I C 1.828 177.990 176.117 0.076 0.000 1.078 173 I CA 1.289 62.634 61.300 0.075 0.000 1.343 173 I CB -0.285 37.790 38.000 0.125 0.000 1.046 173 I HN 0.107 nan 8.210 nan 0.000 0.405 174 D N 0.606 121.043 120.400 0.062 0.000 2.133 174 D HA -0.175 4.433 4.640 -0.053 0.000 0.195 174 D C 2.241 178.567 176.300 0.045 0.000 0.997 174 D CA 1.977 56.013 54.000 0.060 0.000 0.840 174 D CB -0.246 40.583 40.800 0.049 0.000 0.947 174 D HN 0.351 nan 8.370 nan 0.000 0.452 175 S N -0.920 114.799 115.700 0.032 0.000 2.603 175 S HA 0.217 4.655 4.470 -0.053 0.000 0.220 175 S C 1.653 176.268 174.600 0.025 0.000 0.967 175 S CA 0.786 59.001 58.200 0.024 0.000 0.920 175 S CB 0.165 63.374 63.200 0.015 0.000 0.773 175 S HN 0.347 nan 8.310 nan 0.000 0.529 176 G N 0.959 109.778 108.800 0.033 0.000 2.148 176 G HA2 -0.288 3.641 3.960 -0.053 0.000 0.254 176 G HA3 -0.288 3.641 3.960 -0.053 0.000 0.254 176 G C 0.574 175.488 174.900 0.023 0.000 0.981 176 G CA 0.516 45.635 45.100 0.032 0.000 0.670 176 G HN 0.561 nan 8.290 nan 0.000 0.528 177 E N -0.846 119.364 120.200 0.017 0.000 2.072 177 E HA 0.091 4.409 4.350 -0.053 0.000 0.190 177 E C 1.092 177.697 176.600 0.008 0.000 0.982 177 E CA 0.567 56.971 56.400 0.006 0.000 0.803 177 E CB 0.061 29.759 29.700 -0.003 0.000 0.755 177 E HN 0.550 nan 8.360 nan 0.000 0.453 178 L N 1.876 123.109 121.223 0.017 0.000 2.296 178 L HA 0.218 4.526 4.340 -0.053 0.000 0.286 178 L C -0.238 176.665 176.870 0.054 0.000 1.023 178 L CA -0.776 54.079 54.840 0.026 0.000 0.812 178 L CB 1.327 43.395 42.059 0.016 0.000 1.223 178 L HN -0.112 nan 8.230 nan 0.000 0.421 179 D N 5.808 126.240 120.400 0.053 0.000 2.344 179 D HA 0.114 4.722 4.640 -0.053 0.000 0.253 179 D C -1.403 174.956 176.300 0.099 0.000 1.255 179 D CA -1.846 52.193 54.000 0.066 0.000 0.894 179 D CB 1.397 42.225 40.800 0.047 0.000 1.067 179 D HN 0.246 nan 8.370 nan 0.000 0.492 180 P HA -0.097 nan 4.420 nan 0.000 0.221 180 P C 0.920 178.307 177.300 0.145 0.000 1.150 180 P CA 0.901 64.119 63.100 0.196 0.000 0.800 180 P CB 0.181 32.027 31.700 0.244 0.000 0.787 181 E N 0.387 120.644 120.200 0.094 0.000 2.478 181 E HA -0.072 4.247 4.350 -0.053 0.000 0.198 181 E C 1.825 178.462 176.600 0.063 0.000 1.046 181 E CA 0.571 57.010 56.400 0.065 0.000 0.870 181 E CB -0.961 28.766 29.700 0.044 0.000 0.818 181 E HN 0.137 nan 8.360 nan 0.000 0.527 182 R N -1.319 119.225 120.500 0.072 0.000 2.586 182 R HA 0.534 4.842 4.340 -0.053 0.000 0.336 182 R C 0.181 176.527 176.300 0.075 0.000 1.060 182 R CA 0.178 56.314 56.100 0.060 0.000 1.079 182 R CB -0.450 29.877 30.300 0.044 0.000 1.317 182 R HN 0.584 nan 8.270 nan 0.000 0.568 183 M N 0.000 119.669 119.600 0.115 0.000 2.572 183 M HA 0.000 4.448 4.480 -0.053 0.000 0.227 183 M CA 0.000 55.396 55.300 0.160 0.000 0.988 183 M CB 0.000 32.748 32.600 0.247 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411