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 3moc_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.121 176.094 0.045 0.000 1.182 16 V CA 0.000 62.325 62.300 0.041 0.000 1.235 16 V CB 0.000 31.832 31.823 0.015 0.000 1.184 17 V N 3.474 123.419 119.914 0.052 0.000 2.481 17 V HA 0.724 5.057 4.120 0.355 0.000 0.286 17 V C 1.246 177.372 176.094 0.054 0.000 1.042 17 V CA 1.002 63.332 62.300 0.050 0.000 0.928 17 V CB 1.360 33.212 31.823 0.048 0.000 0.986 17 V HN 1.622 nan 8.190 nan 0.000 0.462 18 G N 3.626 112.457 108.800 0.051 0.000 2.221 18 G HA2 -0.146 4.027 3.960 0.355 0.000 0.265 18 G HA3 -0.146 4.027 3.960 0.355 0.000 0.265 18 G C 0.440 175.382 174.900 0.071 0.000 1.041 18 G CA 0.148 45.283 45.100 0.058 0.000 0.807 18 G HN 1.307 nan 8.290 nan 0.000 0.502 19 G N -1.198 107.640 108.800 0.063 0.000 2.531 19 G HA2 0.918 5.091 3.960 0.355 0.000 0.313 19 G HA3 0.918 5.091 3.960 0.355 0.000 0.313 19 G C 0.167 175.108 174.900 0.068 0.000 1.238 19 G CA 0.515 45.659 45.100 0.073 0.000 0.994 19 G HN 1.396 nan 8.290 nan 0.000 0.493 20 T N -2.707 111.892 114.554 0.076 0.000 2.906 20 T HA 0.534 5.097 4.350 0.355 0.000 0.295 20 T C -0.495 174.235 174.700 0.051 0.000 1.075 20 T CA -0.738 61.401 62.100 0.064 0.000 1.005 20 T CB 2.215 71.131 68.868 0.080 0.000 1.136 20 T HN 0.556 nan 8.240 nan 0.000 0.498 21 E N 0.754 120.981 120.200 0.046 0.000 2.366 21 E HA 0.431 4.995 4.350 0.355 0.000 0.266 21 E C 0.268 176.918 176.600 0.083 0.000 1.015 21 E CA -0.593 55.837 56.400 0.050 0.000 0.906 21 E CB 0.425 30.165 29.700 0.066 0.000 0.979 21 E HN 0.852 nan 8.360 nan 0.000 0.443 22 A N 4.944 127.830 122.820 0.110 0.000 2.407 22 A HA 0.099 4.632 4.320 0.355 0.000 0.248 22 A C 0.039 177.711 177.584 0.146 0.000 1.082 22 A CA -0.531 51.598 52.037 0.153 0.000 0.785 22 A CB 0.571 19.721 19.000 0.250 0.000 1.020 22 A HN 0.687 nan 8.150 nan 0.000 0.489 23 Q N 0.410 120.207 119.800 -0.005 0.000 2.421 23 Q HA 0.069 4.622 4.340 0.355 0.000 0.255 23 Q C 1.300 177.230 176.000 -0.117 0.000 1.013 23 Q CA 0.119 55.875 55.803 -0.079 0.000 0.895 23 Q CB 0.629 29.277 28.738 -0.149 0.000 1.271 23 Q HN 0.872 nan 8.270 nan 0.000 0.460 24 R N 1.078 121.442 120.500 -0.227 0.000 2.280 24 R HA -0.086 4.467 4.340 0.355 0.000 0.207 24 R C 0.433 176.734 176.300 0.002 0.000 1.043 24 R CA 1.513 57.440 56.100 -0.288 0.000 1.006 24 R CB 0.016 30.004 30.300 -0.521 0.000 0.885 24 R HN 0.484 nan 8.270 nan 0.000 0.467 25 N N -0.447 118.207 118.700 -0.076 0.000 2.234 25 N HA 0.094 5.047 4.740 0.355 0.000 0.227 25 N C 0.235 175.576 175.510 -0.282 0.000 1.151 25 N CA -0.235 52.732 53.050 -0.138 0.000 0.865 25 N CB 0.705 39.046 38.487 -0.243 0.000 1.066 25 N HN 0.002 nan 8.380 nan 0.000 0.515 26 S N -0.458 114.992 115.700 -0.415 0.000 2.387 26 S HA 0.044 4.727 4.470 0.355 0.000 0.226 26 S C -0.299 173.643 174.600 -1.095 0.000 1.026 26 S CA 0.639 58.295 58.200 -0.907 0.000 0.972 26 S CB -0.178 62.253 63.200 -1.281 0.000 0.814 26 S HN 0.614 nan 8.310 nan 0.000 0.477 27 W N 1.710 122.899 121.300 -0.185 0.000 1.890 27 W HA 0.371 5.248 4.660 0.362 0.000 0.293 27 W C -2.264 174.229 176.519 -0.044 0.000 0.895 27 W CA -1.532 55.693 57.345 -0.199 0.000 1.968 27 W CB 0.608 29.914 29.460 -0.256 0.000 2.198 27 W HN 0.066 nan 8.180 nan 0.000 0.401 28 P HA -0.117 nan 4.420 nan 0.000 0.237 28 P C 1.386 178.778 177.300 0.154 0.000 1.178 28 P CA 1.232 64.401 63.100 0.115 0.000 0.766 28 P CB 0.311 32.025 31.700 0.024 0.000 0.876 29 S N -1.891 113.926 115.700 0.195 0.000 2.593 29 S HA 0.018 4.702 4.470 0.355 0.000 0.217 29 S C 1.039 175.764 174.600 0.208 0.000 0.966 29 S CA -0.330 57.983 58.200 0.189 0.000 0.914 29 S CB -0.662 62.656 63.200 0.196 0.000 0.776 29 S HN 0.052 nan 8.310 nan 0.000 0.523 30 Q N 1.885 121.834 119.800 0.247 0.000 2.313 30 Q HA 0.493 5.046 4.340 0.355 0.000 0.266 30 Q C -0.418 175.750 176.000 0.280 0.000 0.989 30 Q CA -0.272 55.678 55.803 0.246 0.000 0.890 30 Q CB 0.397 29.260 28.738 0.209 0.000 1.200 30 Q HN 0.620 nan 8.270 nan 0.000 0.396 31 I N -0.209 120.531 120.570 0.284 0.000 2.846 31 I HA 0.669 5.053 4.170 0.355 0.000 0.307 31 I C -0.769 175.562 176.117 0.358 0.000 1.053 31 I CA -0.774 60.684 61.300 0.263 0.000 1.050 31 I CB 2.438 40.522 38.000 0.139 0.000 1.239 31 I HN 0.446 nan 8.210 nan 0.000 0.439 32 S N 3.802 119.617 115.700 0.191 0.000 2.433 32 S HA 0.667 5.350 4.470 0.355 0.000 0.310 32 S C -0.864 173.752 174.600 0.026 0.000 1.097 32 S CA -0.552 57.718 58.200 0.116 0.000 1.103 32 S CB 0.531 63.597 63.200 -0.222 0.000 0.992 32 S HN 0.714 nan 8.310 nan 0.000 0.469 33 L N 5.773 126.988 121.223 -0.014 0.000 2.276 33 L HA 0.536 5.089 4.340 0.355 0.000 0.286 33 L C -0.379 176.457 176.870 -0.057 0.000 1.061 33 L CA 0.476 55.296 54.840 -0.034 0.000 0.807 33 L CB 1.063 43.105 42.059 -0.028 0.000 1.177 33 L HN 0.745 nan 8.230 nan 0.000 0.429 34 Q N 3.955 123.773 119.800 0.030 0.000 2.387 34 Q HA 0.465 5.018 4.340 0.355 0.000 0.273 34 Q C -1.417 174.788 176.000 0.341 0.000 1.089 34 Q CA -0.696 55.177 55.803 0.117 0.000 0.824 34 Q CB 2.468 31.252 28.738 0.076 0.000 1.367 34 Q HN 0.686 nan 8.270 nan 0.000 0.443 35 Y N -2.120 118.348 120.300 0.281 0.000 3.175 35 Y HA 0.426 5.177 4.550 0.336 0.000 0.313 35 Y C 1.459 177.423 175.900 0.106 0.000 1.525 35 Y CA -0.655 57.596 58.100 0.252 0.000 0.992 35 Y CB -0.188 38.324 38.460 0.086 0.000 1.347 35 Y HN 0.581 nan 8.280 nan 0.000 0.691 36 S N 0.074 115.680 115.700 -0.156 0.000 2.523 36 S HA -0.116 4.567 4.470 0.355 0.000 0.264 36 S C 0.321 174.808 174.600 -0.188 0.000 0.978 36 S CA 1.051 59.160 58.200 -0.153 0.000 0.963 36 S CB -1.453 61.693 63.200 -0.089 0.000 0.737 36 S HN 0.800 nan 8.310 nan 0.000 0.528 37 S N -1.694 113.862 115.700 -0.240 0.000 2.841 37 S HA 0.803 5.486 4.470 0.355 0.000 0.318 37 S C -1.136 173.236 174.600 -0.380 0.000 1.127 37 S CA -1.119 56.965 58.200 -0.194 0.000 0.883 37 S CB 0.495 63.641 63.200 -0.090 0.000 1.271 37 S HN 0.449 nan 8.310 nan 0.000 0.567 38 W N -0.404 120.802 121.300 -0.158 0.000 2.844 38 W HA 0.769 5.641 4.660 0.354 0.000 0.340 38 W C -0.372 175.990 176.519 -0.261 0.000 1.093 38 W CA -0.553 56.665 57.345 -0.213 0.000 1.212 38 W CB 2.193 31.562 29.460 -0.151 0.000 1.422 38 W HN 0.986 nan 8.180 nan 0.000 0.515 39 A N 1.267 123.974 122.820 -0.189 0.000 2.414 39 A HA 0.502 5.035 4.320 0.355 0.000 0.306 39 A C -1.625 175.876 177.584 -0.138 0.000 1.054 39 A CA -0.846 51.051 52.037 -0.233 0.000 0.724 39 A CB 0.782 19.528 19.000 -0.424 0.000 1.267 39 A HN 0.770 nan 8.150 nan 0.000 0.418 40 H N 0.862 119.883 119.070 -0.082 0.000 2.886 40 H HA 0.388 5.087 4.556 0.237 0.000 0.329 40 H C 0.936 176.332 175.328 0.113 0.000 1.044 40 H CA 1.692 57.727 56.048 -0.021 0.000 1.456 40 H CB 1.207 30.911 29.762 -0.096 0.000 1.464 40 H HN 0.592 nan 8.280 nan 0.000 0.573 41 T N 2.733 117.086 114.554 -0.335 0.000 3.019 41 T HA 0.172 4.736 4.350 0.355 0.000 0.247 41 T C -0.008 174.529 174.700 -0.272 0.000 0.992 41 T CA 0.809 62.851 62.100 -0.096 0.000 1.036 41 T CB -0.233 68.737 68.868 0.170 0.000 1.063 41 T HN 0.807 nan 8.240 nan 0.000 0.476 42 C N -0.973 118.027 119.300 -0.499 0.000 3.276 42 C HA 0.933 5.606 4.460 0.355 0.000 0.370 42 C C 0.652 175.614 174.990 -0.048 0.000 1.624 42 C CA -0.576 58.331 59.018 -0.186 0.000 1.179 42 C CB 1.002 28.695 27.740 -0.078 0.000 1.909 42 C HN 0.434 nan 8.230 nan 0.000 0.434 43 G N -0.943 107.941 108.800 0.140 0.000 2.753 43 G HA2 0.920 5.093 3.960 0.355 0.000 0.285 43 G HA3 0.920 5.093 3.960 0.355 0.000 0.285 43 G C -0.198 174.776 174.900 0.123 0.000 1.344 43 G CA -0.227 45.020 45.100 0.245 0.000 1.050 43 G HN 2.265 nan 8.290 nan 0.000 0.532 44 G N -2.399 106.485 108.800 0.139 0.000 2.349 44 G HA2 0.529 4.702 3.960 0.355 0.000 0.294 44 G HA3 0.529 4.702 3.960 0.355 0.000 0.294 44 G C -1.426 173.539 174.900 0.108 0.000 1.380 44 G CA -0.313 44.841 45.100 0.090 0.000 0.811 44 G HN 0.789 nan 8.290 nan 0.000 0.519 45 T N 0.475 115.084 114.554 0.091 0.000 2.881 45 T HA 0.498 5.061 4.350 0.355 0.000 0.290 45 T C -0.731 174.033 174.700 0.107 0.000 1.000 45 T CA -0.409 61.752 62.100 0.102 0.000 0.978 45 T CB 1.813 70.724 68.868 0.073 0.000 0.997 45 T HN 0.608 nan 8.240 nan 0.000 0.443 46 L N 5.092 126.385 121.223 0.116 0.000 2.418 46 L HA 0.421 4.974 4.340 0.355 0.000 0.274 46 L C 0.830 177.766 176.870 0.109 0.000 1.135 46 L CA 0.209 55.116 54.840 0.110 0.000 0.870 46 L CB -0.065 42.054 42.059 0.101 0.000 1.154 46 L HN 0.783 nan 8.230 nan 0.000 0.462 47 I N 0.635 121.276 120.570 0.119 0.000 4.323 47 I HA 0.405 4.788 4.170 0.355 0.000 0.328 47 I C 0.465 176.642 176.117 0.099 0.000 1.310 47 I CA -0.229 61.128 61.300 0.095 0.000 1.186 47 I CB 0.061 38.101 38.000 0.066 0.000 1.130 47 I HN 0.381 nan 8.210 nan 0.000 0.411 48 R N 1.178 121.773 120.500 0.158 0.000 2.855 48 R HA 0.406 4.959 4.340 0.355 0.000 0.266 48 R C 0.266 176.648 176.300 0.137 0.000 1.034 48 R CA -0.626 55.571 56.100 0.161 0.000 0.944 48 R CB 0.914 31.377 30.300 0.272 0.000 1.219 48 R HN 0.070 nan 8.270 nan 0.000 0.474 49 Q N 0.836 120.696 119.800 0.100 0.000 2.297 49 Q HA -0.150 4.403 4.340 0.355 0.000 0.208 49 Q C 0.553 176.572 176.000 0.031 0.000 0.981 49 Q CA 1.655 57.493 55.803 0.058 0.000 0.876 49 Q CB 0.103 28.865 28.738 0.039 0.000 0.921 49 Q HN 0.433 nan 8.270 nan 0.000 0.446 50 N N -1.840 116.882 118.700 0.035 0.000 2.291 50 N HA 0.039 4.992 4.740 0.355 0.000 0.244 50 N C -1.328 174.033 175.510 -0.248 0.000 1.216 50 N CA -0.161 52.822 53.050 -0.111 0.000 0.879 50 N CB -0.008 38.365 38.487 -0.190 0.000 1.167 50 N HN 0.053 nan 8.380 nan 0.000 0.515 51 W N 0.182 121.475 121.300 -0.012 0.000 2.883 51 W HA 0.649 5.516 4.660 0.345 0.000 0.335 51 W C -0.796 175.720 176.519 -0.005 0.000 1.083 51 W CA -0.738 56.596 57.345 -0.017 0.000 1.233 51 W CB 2.019 31.460 29.460 -0.033 0.000 1.412 51 W HN -0.321 nan 8.180 nan 0.000 0.490 52 V N 4.341 124.409 119.914 0.258 0.000 2.680 52 V HA 0.486 4.819 4.120 0.355 0.000 0.309 52 V C -0.327 175.870 176.094 0.171 0.000 1.052 52 V CA -1.191 61.208 62.300 0.165 0.000 0.908 52 V CB 1.884 33.764 31.823 0.095 0.000 1.001 52 V HN 0.600 nan 8.190 nan 0.000 0.431 53 M N 3.804 123.477 119.600 0.123 0.000 2.268 53 M HA 0.673 5.366 4.480 0.355 0.000 0.344 53 M C -0.466 175.868 176.300 0.057 0.000 1.106 53 M CA 0.321 55.679 55.300 0.098 0.000 1.010 53 M CB 1.697 34.345 32.600 0.081 0.000 1.649 53 M HN 0.838 nan 8.290 nan 0.000 0.443 54 T N 2.492 117.061 114.554 0.024 0.000 2.647 54 T HA 0.807 5.370 4.350 0.355 0.000 0.295 54 T C -1.517 173.117 174.700 -0.111 0.000 1.126 54 T CA -0.402 61.678 62.100 -0.033 0.000 1.040 54 T CB 1.390 70.236 68.868 -0.037 0.000 1.472 54 T HN 0.833 nan 8.240 nan 0.000 0.500 55 A N 0.477 123.176 122.820 -0.201 0.000 2.316 55 A HA 0.727 5.260 4.320 0.355 0.000 0.284 55 A C 1.524 178.837 177.584 -0.451 0.000 1.115 55 A CA 0.268 52.106 52.037 -0.332 0.000 0.812 55 A CB 0.243 19.001 19.000 -0.404 0.000 1.064 55 A HN 1.200 nan 8.150 nan 0.000 0.489 56 A N 1.019 123.467 122.820 -0.619 0.000 1.940 56 A HA -0.184 4.349 4.320 0.355 0.000 0.219 56 A C 1.818 179.002 177.584 -0.667 0.000 1.176 56 A CA 1.901 53.457 52.037 -0.802 0.000 0.631 56 A CB -1.061 17.002 19.000 -1.562 0.000 0.814 56 A HN 1.101 nan 8.150 nan 0.000 0.446 57 H N -1.614 117.093 119.070 -0.606 0.000 2.521 57 H HA -0.070 4.707 4.556 0.369 0.000 0.286 57 H C 1.841 177.140 175.328 -0.048 0.000 1.034 57 H CA 1.344 57.319 56.048 -0.122 0.000 1.278 57 H CB -0.782 29.026 29.762 0.077 0.000 1.386 57 H HN 0.439 nan 8.280 nan 0.000 0.567 58 C N 1.481 120.454 119.300 -0.544 0.000 2.432 58 C HA -0.029 4.644 4.460 0.355 0.000 0.280 58 C C 2.394 177.308 174.990 -0.126 0.000 1.353 58 C CA 0.841 59.678 59.018 -0.302 0.000 1.766 58 C CB -0.662 26.895 27.740 -0.306 0.000 1.924 58 C HN 0.662 nan 8.230 nan 0.000 0.509 59 V N -2.684 117.163 119.914 -0.111 0.000 3.043 59 V HA 0.287 4.620 4.120 0.355 0.000 0.357 59 V C 0.781 176.885 176.094 0.016 0.000 1.372 59 V CA 0.417 62.695 62.300 -0.037 0.000 1.214 59 V CB -0.589 31.216 31.823 -0.030 0.000 1.224 59 V HN 0.167 nan 8.190 nan 0.000 0.507 60 D N 1.787 122.218 120.400 0.053 0.000 2.144 60 D HA -0.011 4.842 4.640 0.355 0.000 0.200 60 D C 1.264 177.607 176.300 0.072 0.000 0.978 60 D CA 0.995 55.070 54.000 0.126 0.000 0.833 60 D CB 0.113 41.037 40.800 0.206 0.000 0.961 60 D HN 0.533 nan 8.370 nan 0.000 0.470 61 R N 1.336 121.852 120.500 0.025 0.000 2.539 61 R HA 0.143 4.696 4.340 0.355 0.000 0.275 61 R C 0.261 176.556 176.300 -0.008 0.000 1.077 61 R CA -0.157 55.938 56.100 -0.009 0.000 1.097 61 R CB 0.656 30.915 30.300 -0.069 0.000 1.018 61 R HN 0.008 nan 8.270 nan 0.000 0.483 62 E N 3.975 124.172 120.200 -0.006 0.000 1.972 62 E HA 0.071 4.634 4.350 0.355 0.000 0.292 62 E C -0.189 176.409 176.600 -0.004 0.000 1.193 62 E CA 0.187 56.589 56.400 0.005 0.000 1.228 62 E CB -0.100 29.605 29.700 0.008 0.000 1.167 62 E HN 0.332 nan 8.360 nan 0.000 0.479 63 L N 0.218 121.441 121.223 -0.000 0.000 2.304 63 L HA 0.422 4.975 4.340 0.355 0.000 0.268 63 L C 0.799 177.709 176.870 0.068 0.000 1.010 63 L CA -0.889 53.961 54.840 0.017 0.000 0.813 63 L CB 1.612 43.659 42.059 -0.021 0.000 1.315 63 L HN 0.053 nan 8.230 nan 0.000 0.445 64 T N 0.431 115.043 114.554 0.096 0.000 2.824 64 T HA 0.639 5.202 4.350 0.355 0.000 0.277 64 T C -0.397 174.470 174.700 0.279 0.000 0.975 64 T CA -0.520 61.665 62.100 0.142 0.000 0.966 64 T CB 1.152 70.074 68.868 0.090 0.000 1.054 64 T HN 0.715 nan 8.240 nan 0.000 0.533 65 R N -1.645 118.906 120.500 0.084 0.000 2.753 65 R HA 0.632 5.185 4.340 0.355 0.000 0.272 65 R C -2.392 173.841 176.300 -0.111 0.000 1.034 65 R CA -0.933 55.080 56.100 -0.145 0.000 0.869 65 R CB 0.574 30.537 30.300 -0.562 0.000 1.264 65 R HN 0.377 nan 8.270 nan 0.000 0.481 66 V N 1.670 121.521 119.914 -0.105 0.000 2.513 66 V HA 0.554 4.887 4.120 0.355 0.000 0.299 66 V C -0.637 175.393 176.094 -0.106 0.000 1.035 66 V CA -0.707 61.549 62.300 -0.073 0.000 0.889 66 V CB 1.972 33.770 31.823 -0.041 0.000 0.988 66 V HN 0.543 nan 8.190 nan 0.000 0.440 67 V N 5.501 125.349 119.914 -0.109 0.000 2.409 67 V HA 0.553 4.886 4.120 0.355 0.000 0.291 67 V C -0.139 175.880 176.094 -0.126 0.000 1.020 67 V CA -0.598 61.582 62.300 -0.201 0.000 0.848 67 V CB 1.720 33.401 31.823 -0.237 0.000 0.990 67 V HN 0.733 nan 8.190 nan 0.000 0.430 68 V N 1.547 121.374 119.914 -0.145 0.000 2.975 68 V HA 0.997 5.330 4.120 0.355 0.000 0.318 68 V C 0.992 177.056 176.094 -0.051 0.000 1.077 68 V CA 0.038 62.317 62.300 -0.034 0.000 1.000 68 V CB 1.200 33.017 31.823 -0.010 0.000 1.066 68 V HN 1.559 nan 8.190 nan 0.000 0.452 69 G N 1.004 109.839 108.800 0.058 0.000 2.225 69 G HA2 -0.253 3.920 3.960 0.355 0.000 0.267 69 G HA3 -0.253 3.920 3.960 0.355 0.000 0.267 69 G C -0.017 174.907 174.900 0.040 0.000 1.024 69 G CA 0.743 45.886 45.100 0.070 0.000 0.784 69 G HN 1.423 nan 8.290 nan 0.000 0.507 70 E N -1.035 119.236 120.200 0.118 0.000 2.313 70 E HA 0.651 5.215 4.350 0.355 0.000 0.272 70 E C 0.779 177.631 176.600 0.419 0.000 1.038 70 E CA -0.585 55.897 56.400 0.137 0.000 0.863 70 E CB 0.855 30.543 29.700 -0.021 0.000 1.060 70 E HN 0.419 nan 8.360 nan 0.000 0.402 71 H N 2.342 121.559 119.070 0.246 0.000 2.089 71 H HA 0.327 5.096 4.556 0.356 0.000 0.206 71 H C -0.595 174.964 175.328 0.386 0.000 0.872 71 H CA 0.000 56.246 56.048 0.329 0.000 0.979 71 H CB 0.452 30.300 29.762 0.143 0.000 1.266 71 H HN 0.398 nan 8.280 nan 0.000 0.389 72 N N 1.361 120.158 118.700 0.162 0.000 2.446 72 N HA 0.113 5.067 4.740 0.355 0.000 0.265 72 N C 0.536 176.040 175.510 -0.011 0.000 0.975 72 N CA -0.100 52.987 53.050 0.062 0.000 0.928 72 N CB 1.288 39.818 38.487 0.072 0.000 1.160 72 N HN 0.398 nan 8.380 nan 0.000 0.495 73 L N 2.444 123.602 121.223 -0.108 0.000 2.275 73 L HA -0.115 4.438 4.340 0.355 0.000 0.215 73 L C 1.740 178.555 176.870 -0.092 0.000 1.119 73 L CA 0.789 55.496 54.840 -0.221 0.000 0.790 73 L CB -0.173 41.676 42.059 -0.350 0.000 0.919 73 L HN 0.595 nan 8.230 nan 0.000 0.443 74 N N -2.053 116.624 118.700 -0.039 0.000 2.356 74 N HA 0.001 4.954 4.740 0.355 0.000 0.178 74 N C 0.520 176.032 175.510 0.003 0.000 1.075 74 N CA 0.128 53.170 53.050 -0.014 0.000 0.889 74 N CB 0.351 38.836 38.487 -0.003 0.000 0.999 74 N HN 0.235 nan 8.380 nan 0.000 0.464 75 Q N 1.046 120.853 119.800 0.012 0.000 2.348 75 Q HA 0.256 4.810 4.340 0.355 0.000 0.271 75 Q C -0.986 175.031 176.000 0.027 0.000 1.067 75 Q CA -0.741 55.075 55.803 0.022 0.000 0.839 75 Q CB 1.671 30.428 28.738 0.031 0.000 1.354 75 Q HN 0.100 nan 8.270 nan 0.000 0.447 76 N N 0.733 119.449 118.700 0.025 0.000 2.452 76 N HA 0.016 4.969 4.740 0.355 0.000 0.266 76 N C -0.031 175.486 175.510 0.013 0.000 1.175 76 N CA 0.513 53.579 53.050 0.026 0.000 0.945 76 N CB 0.376 38.877 38.487 0.023 0.000 1.063 76 N HN 0.471 nan 8.380 nan 0.000 0.472 77 N N 2.128 120.828 118.700 -0.001 0.000 2.405 77 N HA 0.163 5.116 4.740 0.355 0.000 0.175 77 N C 0.687 176.144 175.510 -0.088 0.000 1.051 77 N CA 0.514 53.545 53.050 -0.032 0.000 0.899 77 N CB 0.313 38.780 38.487 -0.033 0.000 1.000 77 N HN 0.742 nan 8.380 nan 0.000 0.451 78 G N 0.279 109.037 108.800 -0.070 0.000 2.136 78 G HA2 -0.278 3.895 3.960 0.355 0.000 0.242 78 G HA3 -0.278 3.895 3.960 0.355 0.000 0.242 78 G C 0.711 175.532 174.900 -0.132 0.000 0.989 78 G CA 0.994 46.047 45.100 -0.079 0.000 0.682 78 G HN 0.469 nan 8.290 nan 0.000 0.522 79 T N -3.100 111.346 114.554 -0.180 0.000 3.130 79 T HA 0.431 4.994 4.350 0.355 0.000 0.288 79 T C 0.280 174.877 174.700 -0.171 0.000 0.936 79 T CA 0.504 62.462 62.100 -0.236 0.000 0.897 79 T CB 0.809 69.350 68.868 -0.546 0.000 1.178 79 T HN 0.296 nan 8.240 nan 0.000 0.543 80 E N 2.198 122.283 120.200 -0.192 0.000 2.338 80 E HA 0.468 5.031 4.350 0.355 0.000 0.272 80 E C -0.337 176.026 176.600 -0.395 0.000 1.029 80 E CA 0.017 56.209 56.400 -0.347 0.000 0.872 80 E CB 0.633 30.015 29.700 -0.531 0.000 1.015 80 E HN 0.481 nan 8.360 nan 0.000 0.417 81 Q N 1.827 121.373 119.800 -0.423 0.000 2.337 81 Q HA 0.422 4.975 4.340 0.355 0.000 0.266 81 Q C -1.182 174.533 176.000 -0.474 0.000 1.023 81 Q CA -0.722 54.886 55.803 -0.325 0.000 0.829 81 Q CB 1.553 30.208 28.738 -0.138 0.000 1.306 81 Q HN 0.514 nan 8.270 nan 0.000 0.449 82 Y N 0.506 120.740 120.300 -0.110 0.000 2.352 82 Y HA 0.606 5.367 4.550 0.352 0.000 0.339 82 Y C -0.349 175.460 175.900 -0.151 0.000 0.992 82 Y CA -0.940 57.057 58.100 -0.172 0.000 1.100 82 Y CB 1.867 40.190 38.460 -0.227 0.000 1.192 82 Y HN 0.346 nan 8.280 nan 0.000 0.458 83 V N 2.908 122.800 119.914 -0.037 0.000 2.733 83 V HA 0.763 5.096 4.120 0.355 0.000 0.306 83 V C -0.081 175.968 176.094 -0.075 0.000 1.084 83 V CA -0.549 61.719 62.300 -0.052 0.000 0.905 83 V CB 1.649 33.438 31.823 -0.057 0.000 1.010 83 V HN 0.908 nan 8.190 nan 0.000 0.424 84 G N 4.377 113.141 108.800 -0.059 0.000 2.594 84 G HA2 0.451 4.624 3.960 0.355 0.000 0.243 84 G HA3 0.451 4.624 3.960 0.355 0.000 0.243 84 G C -0.454 174.419 174.900 -0.046 0.000 1.229 84 G CA -0.276 44.799 45.100 -0.040 0.000 0.843 84 G HN 0.923 nan 8.290 nan 0.000 0.578 85 V N 1.561 121.461 119.914 -0.023 0.000 2.385 85 V HA 0.147 4.480 4.120 0.355 0.000 0.269 85 V C 1.151 177.220 176.094 -0.041 0.000 1.043 85 V CA -0.090 62.187 62.300 -0.040 0.000 0.906 85 V CB 1.144 32.962 31.823 -0.007 0.000 0.995 85 V HN 1.009 nan 8.190 nan 0.000 0.467 86 Q N 4.354 124.101 119.800 -0.089 0.000 2.259 86 Q HA 0.153 4.706 4.340 0.355 0.000 0.201 86 Q C 0.774 176.730 176.000 -0.074 0.000 0.938 86 Q CA 0.860 56.613 55.803 -0.084 0.000 0.872 86 Q CB 0.515 29.178 28.738 -0.125 0.000 0.971 86 Q HN 0.682 nan 8.270 nan 0.000 0.494 87 K N 0.143 120.483 120.400 -0.101 0.000 2.527 87 K HA 0.455 4.988 4.320 0.355 0.000 0.260 87 K C -1.754 174.839 176.600 -0.012 0.000 0.937 87 K CA -0.545 55.712 56.287 -0.050 0.000 0.826 87 K CB 1.645 34.109 32.500 -0.059 0.000 1.359 87 K HN 0.062 nan 8.250 nan 0.000 0.434 88 I N 3.718 124.313 120.570 0.042 0.000 2.418 88 I HA 0.297 4.681 4.170 0.355 0.000 0.287 88 I C -0.893 175.298 176.117 0.123 0.000 1.008 88 I CA -1.161 60.187 61.300 0.081 0.000 1.104 88 I CB 2.018 40.055 38.000 0.062 0.000 1.264 88 I HN 0.220 nan 8.210 nan 0.000 0.438 89 V N 7.384 127.406 119.914 0.181 0.000 2.313 89 V HA 0.335 4.668 4.120 0.355 0.000 0.278 89 V C 0.150 176.402 176.094 0.262 0.000 1.017 89 V CA -0.632 61.790 62.300 0.202 0.000 0.823 89 V CB 1.638 33.572 31.823 0.185 0.000 1.010 89 V HN 0.392 nan 8.190 nan 0.000 0.443 90 V N 3.886 123.927 119.914 0.212 0.000 2.644 90 V HA 0.309 4.643 4.120 0.355 0.000 0.295 90 V C 0.532 176.747 176.094 0.202 0.000 1.053 90 V CA -0.738 61.663 62.300 0.170 0.000 0.987 90 V CB 1.497 33.387 31.823 0.112 0.000 1.006 90 V HN 0.820 nan 8.190 nan 0.000 0.472 91 H N 6.169 125.186 119.070 -0.089 0.000 3.034 91 H HA 0.029 4.797 4.556 0.353 0.000 0.324 91 H C -1.748 173.506 175.328 -0.123 0.000 1.015 91 H CA -1.013 54.802 56.048 -0.389 0.000 1.429 91 H CB 1.666 30.979 29.762 -0.749 0.000 1.429 91 H HN 0.360 nan 8.280 nan 0.000 0.585 92 P HA -0.131 nan 4.420 nan 0.000 0.222 92 P C 0.321 177.744 177.300 0.206 0.000 1.147 92 P CA 1.210 64.276 63.100 -0.056 0.000 0.790 92 P CB 0.052 31.647 31.700 -0.174 0.000 0.780 93 Y N -3.185 117.159 120.300 0.073 0.000 2.457 93 Y HA 0.146 4.910 4.550 0.357 0.000 0.263 93 Y C 1.120 176.981 175.900 -0.064 0.000 1.164 93 Y CA -1.779 56.167 58.100 -0.256 0.000 1.274 93 Y CB -1.338 36.474 38.460 -1.079 0.000 1.097 93 Y HN 0.081 nan 8.280 nan 0.000 0.523 94 W N 3.301 124.671 121.300 0.118 0.000 2.223 94 W HA 0.130 5.014 4.660 0.373 0.000 0.334 94 W C -0.583 176.005 176.519 0.115 0.000 1.334 94 W CA 0.310 57.743 57.345 0.148 0.000 1.246 94 W CB 0.654 30.173 29.460 0.099 0.000 1.184 94 W HN 0.071 nan 8.180 nan 0.000 0.563 95 N N 3.732 121.898 118.700 -0.890 0.000 2.480 95 N HA 0.034 4.987 4.740 0.355 0.000 0.289 95 N C 0.623 175.321 175.510 -1.353 0.000 1.073 95 N CA -0.090 52.447 53.050 -0.856 0.000 0.885 95 N CB 1.643 39.900 38.487 -0.384 0.000 1.421 95 N HN 0.481 nan 8.380 nan 0.000 0.503 96 T N 1.252 115.223 114.554 -0.971 0.000 2.778 96 T HA -0.137 4.426 4.350 0.355 0.000 0.269 96 T C 0.454 174.943 174.700 -0.352 0.000 1.050 96 T CA 1.613 63.416 62.100 -0.496 0.000 1.137 96 T CB -0.154 68.647 68.868 -0.112 0.000 0.860 96 T HN 0.481 nan 8.240 nan 0.000 0.468 97 D N 1.068 121.274 120.400 -0.323 0.000 2.378 97 D HA 0.162 5.015 4.640 0.355 0.000 0.227 97 D C 0.554 176.716 176.300 -0.230 0.000 1.012 97 D CA 0.473 54.344 54.000 -0.214 0.000 0.905 97 D CB 0.062 40.766 40.800 -0.161 0.000 0.895 97 D HN 0.496 nan 8.370 nan 0.000 0.532 98 D N -2.581 117.617 120.400 -0.336 0.000 2.970 98 D HA 0.471 5.324 4.640 0.355 0.000 0.344 98 D C -0.095 176.030 176.300 -0.291 0.000 1.365 98 D CA 0.327 54.162 54.000 -0.275 0.000 0.910 98 D CB 0.757 41.429 40.800 -0.212 0.000 1.445 98 D HN -0.163 nan 8.370 nan 0.000 0.532 99 A N -1.197 121.581 122.820 -0.070 0.000 3.645 99 A HA 0.262 4.795 4.320 0.355 0.000 0.235 99 A C 1.474 178.974 177.584 -0.140 0.000 0.973 99 A CA 1.573 53.579 52.037 -0.052 0.000 1.703 99 A CB -2.184 16.818 19.000 0.003 0.000 0.886 99 A HN 2.035 nan 8.150 nan 0.000 0.780 100 G N -2.578 106.198 108.800 -0.040 0.000 2.482 100 G HA2 0.219 4.392 3.960 0.355 0.000 0.214 100 G HA3 0.219 4.392 3.960 0.355 0.000 0.214 100 G C 0.395 175.324 174.900 0.049 0.000 1.271 100 G CA 0.684 45.723 45.100 -0.101 0.000 0.944 100 G HN 1.903 nan 8.290 nan 0.000 0.568 101 Y N -1.260 119.099 120.300 0.099 0.000 4.409 101 Y HA -0.158 4.603 4.550 0.353 0.000 0.228 101 Y C 0.893 176.720 175.900 -0.122 0.000 1.108 101 Y CA 0.921 58.947 58.100 -0.124 0.000 1.955 101 Y CB -1.963 36.493 38.460 -0.007 0.000 1.615 101 Y HN 0.748 nan 8.280 nan 0.000 0.665 102 D N 1.605 121.986 120.400 -0.032 0.000 2.551 102 D HA 0.464 5.317 4.640 0.355 0.000 0.223 102 D C 0.005 176.051 176.300 -0.424 0.000 1.144 102 D CA 0.461 54.259 54.000 -0.337 0.000 1.025 102 D CB -0.396 40.336 40.800 -0.114 0.000 1.085 102 D HN 0.469 nan 8.370 nan 0.000 0.506 103 I N 0.774 121.052 120.570 -0.485 0.000 2.787 103 I HA 0.622 5.005 4.170 0.355 0.000 0.294 103 I C -1.949 174.032 176.117 -0.227 0.000 1.365 103 I CA -0.565 60.509 61.300 -0.377 0.000 1.029 103 I CB 1.710 39.386 38.000 -0.541 0.000 1.313 103 I HN 0.231 nan 8.210 nan 0.000 0.431 104 A N 7.122 129.926 122.820 -0.026 0.000 2.594 104 A HA 0.809 5.342 4.320 0.355 0.000 0.295 104 A C -2.117 175.594 177.584 0.213 0.000 1.071 104 A CA -0.538 51.584 52.037 0.143 0.000 0.685 104 A CB 1.775 20.773 19.000 -0.002 0.000 1.285 104 A HN 0.605 nan 8.150 nan 0.000 0.405 105 L N 1.441 122.829 121.223 0.275 0.000 2.334 105 L HA 0.628 5.181 4.340 0.355 0.000 0.276 105 L C -1.002 176.062 176.870 0.323 0.000 1.014 105 L CA -0.592 54.408 54.840 0.267 0.000 0.815 105 L CB 1.712 43.848 42.059 0.128 0.000 1.268 105 L HN 0.607 nan 8.230 nan 0.000 0.428 106 L N 3.155 124.556 121.223 0.298 0.000 2.325 106 L HA 0.549 5.102 4.340 0.355 0.000 0.281 106 L C -0.133 176.677 176.870 -0.100 0.000 1.004 106 L CA -0.539 54.368 54.840 0.113 0.000 0.823 106 L CB 1.845 43.931 42.059 0.044 0.000 1.236 106 L HN 0.560 nan 8.230 nan 0.000 0.415 107 R N 3.289 123.488 120.500 -0.501 0.000 2.298 107 R HA 0.517 5.070 4.340 0.355 0.000 0.310 107 R C -0.760 175.246 176.300 -0.489 0.000 1.068 107 R CA -0.440 55.056 56.100 -1.006 0.000 0.957 107 R CB 0.675 30.221 30.300 -1.256 0.000 1.003 107 R HN 0.579 nan 8.270 nan 0.000 0.454 108 L N 3.453 124.420 121.223 -0.427 0.000 2.399 108 L HA 0.283 4.836 4.340 0.355 0.000 0.266 108 L C 1.469 178.216 176.870 -0.206 0.000 1.114 108 L CA -0.404 54.297 54.840 -0.232 0.000 0.804 108 L CB 1.372 43.333 42.059 -0.164 0.000 1.146 108 L HN 0.808 nan 8.230 nan 0.000 0.451 109 A N 1.897 124.638 122.820 -0.132 0.000 1.972 109 A HA -0.073 4.460 4.320 0.355 0.000 0.219 109 A C 0.735 178.267 177.584 -0.086 0.000 1.169 109 A CA 1.298 53.276 52.037 -0.098 0.000 0.635 109 A CB -0.112 18.852 19.000 -0.060 0.000 0.810 109 A HN 0.795 nan 8.150 nan 0.000 0.446 110 Q N -1.602 118.150 119.800 -0.081 0.000 2.456 110 Q HA 0.568 5.121 4.340 0.355 0.000 0.283 110 Q C -0.896 175.066 176.000 -0.064 0.000 1.084 110 Q CA -0.379 55.388 55.803 -0.061 0.000 0.801 110 Q CB 2.081 30.796 28.738 -0.039 0.000 1.434 110 Q HN 0.170 nan 8.270 nan 0.000 0.419 111 S N 0.491 116.163 115.700 -0.047 0.000 2.565 111 S HA 0.475 5.158 4.470 0.355 0.000 0.274 111 S C -0.140 174.447 174.600 -0.021 0.000 1.309 111 S CA -0.792 57.388 58.200 -0.034 0.000 1.043 111 S CB 0.587 63.776 63.200 -0.017 0.000 0.939 111 S HN 0.449 nan 8.310 nan 0.000 0.504 112 V N 1.579 121.484 119.914 -0.015 0.000 2.904 112 V HA 0.600 4.933 4.120 0.355 0.000 0.305 112 V C 0.220 176.316 176.094 0.002 0.000 1.067 112 V CA -0.616 61.678 62.300 -0.010 0.000 1.044 112 V CB 0.915 32.733 31.823 -0.008 0.000 1.050 112 V HN 0.710 nan 8.190 nan 0.000 0.475 113 T N 4.771 119.327 114.554 0.004 0.000 2.806 113 T HA 0.564 5.127 4.350 0.355 0.000 0.290 113 T C -0.052 174.659 174.700 0.019 0.000 0.966 113 T CA -0.271 61.835 62.100 0.010 0.000 1.060 113 T CB 0.710 69.584 68.868 0.010 0.000 0.927 113 T HN 0.602 nan 8.240 nan 0.000 0.485 114 L N 4.529 125.763 121.223 0.019 0.000 2.371 114 L HA 0.507 5.061 4.340 0.355 0.000 0.272 114 L C 0.542 177.421 176.870 0.015 0.000 1.124 114 L CA -0.585 54.268 54.840 0.020 0.000 0.816 114 L CB 0.311 42.380 42.059 0.016 0.000 1.129 114 L HN 0.802 nan 8.230 nan 0.000 0.448 115 N N -1.031 117.676 118.700 0.012 0.000 3.526 115 N HA 0.107 5.060 4.740 0.355 0.000 0.328 115 N C 0.237 175.696 175.510 -0.085 0.000 1.601 115 N CA -0.208 52.834 53.050 -0.013 0.000 0.834 115 N CB 0.382 38.894 38.487 0.042 0.000 1.983 115 N HN 0.319 nan 8.380 nan 0.000 0.579 116 S N -1.945 113.624 115.700 -0.217 0.000 2.474 116 S HA -0.065 4.618 4.470 0.355 0.000 0.235 116 S C 0.474 174.764 174.600 -0.516 0.000 0.997 116 S CA 0.652 58.608 58.200 -0.406 0.000 0.949 116 S CB -0.775 62.096 63.200 -0.548 0.000 0.766 116 S HN 0.541 nan 8.310 nan 0.000 0.517 117 Y N 0.806 121.091 120.300 -0.024 0.000 2.462 117 Y HA 0.513 5.273 4.550 0.350 0.000 0.261 117 Y C 0.256 176.164 175.900 0.013 0.000 1.146 117 Y CA -0.541 57.553 58.100 -0.011 0.000 1.283 117 Y CB 0.561 39.015 38.460 -0.010 0.000 1.090 117 Y HN 0.112 nan 8.280 nan 0.000 0.526 118 V N 1.773 121.751 119.914 0.106 0.000 2.462 118 V HA 0.411 4.744 4.120 0.355 0.000 0.288 118 V C -0.743 175.382 176.094 0.052 0.000 1.020 118 V CA -0.779 61.574 62.300 0.088 0.000 0.857 118 V CB 1.411 33.281 31.823 0.078 0.000 1.013 118 V HN -0.026 nan 8.190 nan 0.000 0.431 119 Q N 3.099 122.935 119.800 0.060 0.000 2.456 119 Q HA 0.623 5.176 4.340 0.355 0.000 0.284 119 Q C -0.977 175.066 176.000 0.072 0.000 1.061 119 Q CA -0.778 55.055 55.803 0.049 0.000 0.799 119 Q CB 3.297 32.054 28.738 0.032 0.000 1.445 119 Q HN 0.612 nan 8.270 nan 0.000 0.411 120 L N 0.747 122.009 121.223 0.065 0.000 2.397 120 L HA 0.407 4.960 4.340 0.355 0.000 0.271 120 L C 1.044 177.969 176.870 0.091 0.000 1.148 120 L CA -0.417 54.469 54.840 0.076 0.000 0.825 120 L CB 0.389 42.485 42.059 0.063 0.000 1.117 120 L HN 0.649 nan 8.230 nan 0.000 0.456 121 G N 2.262 111.125 108.800 0.105 0.000 2.442 121 G HA2 0.386 4.559 3.960 0.355 0.000 0.249 121 G HA3 0.386 4.559 3.960 0.355 0.000 0.249 121 G C -0.340 174.616 174.900 0.095 0.000 1.263 121 G CA -0.413 44.762 45.100 0.125 0.000 0.846 121 G HN 0.336 nan 8.290 nan 0.000 0.555 122 V N 3.498 123.477 119.914 0.109 0.000 2.432 122 V HA 0.269 4.602 4.120 0.355 0.000 0.275 122 V C 0.565 176.684 176.094 0.042 0.000 1.043 122 V CA -0.361 61.983 62.300 0.075 0.000 0.925 122 V CB 0.945 32.822 31.823 0.090 0.000 0.985 122 V HN 0.484 nan 8.190 nan 0.000 0.466 123 L N 6.960 128.186 121.223 0.004 0.000 2.360 123 L HA 0.520 5.073 4.340 0.355 0.000 0.271 123 L C -2.178 174.639 176.870 -0.089 0.000 1.057 123 L CA -1.845 52.967 54.840 -0.047 0.000 0.803 123 L CB 1.515 43.557 42.059 -0.027 0.000 1.207 123 L HN 0.426 nan 8.230 nan 0.000 0.445 124 P HA 0.209 nan 4.420 nan 0.000 0.274 124 P C -0.860 176.388 177.300 -0.086 0.000 1.246 124 P CA -0.611 62.365 63.100 -0.207 0.000 0.795 124 P CB 0.492 31.921 31.700 -0.452 0.000 1.006 125 R N 0.440 120.917 120.500 -0.039 0.000 2.594 125 R HA 0.415 4.968 4.340 0.355 0.000 0.272 125 R C 0.333 176.624 176.300 -0.015 0.000 1.074 125 R CA -0.376 55.714 56.100 -0.017 0.000 1.105 125 R CB 0.186 30.485 30.300 -0.002 0.000 1.008 125 R HN 0.557 nan 8.270 nan 0.000 0.472 126 A N 1.004 123.819 122.820 -0.010 0.000 2.531 126 A HA 0.330 4.863 4.320 0.355 0.000 0.236 126 A C 1.340 178.918 177.584 -0.009 0.000 1.062 126 A CA 0.834 52.866 52.037 -0.008 0.000 0.760 126 A CB -0.286 18.710 19.000 -0.005 0.000 0.995 126 A HN 0.934 nan 8.150 nan 0.000 0.501 127 G N 1.615 110.406 108.800 -0.016 0.000 2.225 127 G HA2 -0.233 3.940 3.960 0.355 0.000 0.254 127 G HA3 -0.233 3.940 3.960 0.355 0.000 0.254 127 G C 0.530 175.430 174.900 -0.001 0.000 0.988 127 G CA 0.595 45.684 45.100 -0.017 0.000 0.625 127 G HN 1.276 nan 8.290 nan 0.000 0.527 128 T N 2.564 117.129 114.554 0.018 0.000 2.902 128 T HA 0.485 5.048 4.350 0.355 0.000 0.301 128 T C 0.422 175.163 174.700 0.067 0.000 1.012 128 T CA 0.419 62.549 62.100 0.050 0.000 1.151 128 T CB 1.024 69.947 68.868 0.092 0.000 0.946 128 T HN 0.276 nan 8.240 nan 0.000 0.542 129 I N 3.790 124.387 120.570 0.045 0.000 2.509 129 I HA 0.368 4.751 4.170 0.355 0.000 0.293 129 I C 0.096 176.217 176.117 0.007 0.000 1.020 129 I CA -0.813 60.505 61.300 0.030 0.000 1.088 129 I CB 1.686 39.688 38.000 0.004 0.000 1.267 129 I HN 0.473 nan 8.210 nan 0.000 0.430 130 L N 4.324 125.531 121.223 -0.027 0.000 2.350 130 L HA 0.485 5.038 4.340 0.355 0.000 0.275 130 L C 0.903 177.739 176.870 -0.057 0.000 1.099 130 L CA -0.511 54.279 54.840 -0.083 0.000 0.808 130 L CB 1.403 43.349 42.059 -0.188 0.000 1.149 130 L HN 0.719 nan 8.230 nan 0.000 0.442 131 A N 2.926 125.714 122.820 -0.053 0.000 2.466 131 A HA 0.024 4.557 4.320 0.355 0.000 0.238 131 A C 0.235 177.792 177.584 -0.045 0.000 1.074 131 A CA -0.244 51.770 52.037 -0.037 0.000 0.774 131 A CB -0.072 18.909 19.000 -0.032 0.000 1.015 131 A HN 0.814 nan 8.150 nan 0.000 0.498 132 N N 0.527 119.207 118.700 -0.033 0.000 2.294 132 N HA -0.081 4.872 4.740 0.355 0.000 0.248 132 N C 0.553 176.038 175.510 -0.041 0.000 1.242 132 N CA 1.545 54.572 53.050 -0.038 0.000 0.848 132 N CB -0.074 38.393 38.487 -0.034 0.000 1.084 132 N HN 0.738 nan 8.380 nan 0.000 0.457 133 N N -0.073 118.598 118.700 -0.048 0.000 2.741 133 N HA -0.211 4.742 4.740 0.355 0.000 0.250 133 N C -1.324 174.150 175.510 -0.060 0.000 1.115 133 N CA 1.020 54.043 53.050 -0.045 0.000 0.724 133 N CB -1.263 37.214 38.487 -0.016 0.000 1.090 133 N HN 0.459 nan 8.380 nan 0.000 0.558 134 S N 1.116 116.762 115.700 -0.090 0.000 2.564 134 S HA 0.288 4.971 4.470 0.355 0.000 0.278 134 S C -2.229 172.280 174.600 -0.153 0.000 1.333 134 S CA -0.704 57.433 58.200 -0.106 0.000 1.048 134 S CB 1.171 64.288 63.200 -0.138 0.000 0.900 134 S HN 0.165 nan 8.310 nan 0.000 0.505 135 P HA 0.308 nan 4.420 nan 0.000 0.276 135 P C -0.938 176.256 177.300 -0.175 0.000 1.253 135 P CA -0.207 62.809 63.100 -0.141 0.000 0.766 135 P CB 0.078 31.868 31.700 0.151 0.000 0.845 136 c N 3.826 122.180 118.600 -0.409 0.000 2.994 136 c HA 0.560 5.343 4.570 0.355 0.000 0.304 136 c C -0.773 173.100 174.090 -0.362 0.000 1.273 136 c CA -0.423 55.768 56.329 -0.229 0.000 1.537 136 c CB 1.442 43.790 42.510 -0.270 0.000 2.001 136 c HN 0.499 nan 8.230 nan 0.000 0.471 137 Y N 1.020 121.308 120.300 -0.019 0.000 2.376 137 Y HA 0.653 5.414 4.550 0.352 0.000 0.340 137 Y C 0.122 175.922 175.900 -0.166 0.000 0.965 137 Y CA -0.522 57.533 58.100 -0.074 0.000 1.078 137 Y CB 1.288 39.668 38.460 -0.135 0.000 1.193 137 Y HN 0.630 nan 8.280 nan 0.000 0.452 138 I N 3.623 124.207 120.570 0.023 0.000 2.428 138 I HA 0.540 4.923 4.170 0.355 0.000 0.296 138 I C -0.480 175.584 176.117 -0.088 0.000 0.985 138 I CA -0.199 61.096 61.300 -0.009 0.000 1.260 138 I CB 1.050 39.125 38.000 0.125 0.000 1.389 138 I HN 0.783 nan 8.210 nan 0.000 0.484 139 T N 2.733 117.188 114.554 -0.165 0.000 2.907 139 T HA 0.935 5.498 4.350 0.355 0.000 0.292 139 T C -0.358 174.219 174.700 -0.205 0.000 1.043 139 T CA -0.507 61.424 62.100 -0.281 0.000 1.003 139 T CB 1.906 70.450 68.868 -0.540 0.000 1.084 139 T HN 1.068 nan 8.240 nan 0.000 0.483 140 G N -0.060 108.553 108.800 -0.310 0.000 2.320 140 G HA2 0.348 4.521 3.960 0.355 0.000 0.297 140 G HA3 0.348 4.521 3.960 0.355 0.000 0.297 140 G C -1.287 173.400 174.900 -0.355 0.000 1.344 140 G CA -0.864 44.073 45.100 -0.272 0.000 0.851 140 G HN 0.677 nan 8.290 nan 0.000 0.567 141 W N 1.314 122.574 121.300 -0.067 0.000 3.067 141 W HA 0.401 5.151 4.660 0.150 0.000 0.417 141 W C 1.115 177.574 176.519 -0.100 0.000 1.029 141 W CA -0.173 57.062 57.345 -0.183 0.000 1.992 141 W CB 0.788 29.948 29.460 -0.499 0.000 1.122 141 W HN 0.831 nan 8.180 nan 0.000 0.681 142 G N 0.952 109.856 108.800 0.172 0.000 2.631 142 G HA2 0.279 4.452 3.960 0.355 0.000 0.271 142 G HA3 0.279 4.452 3.960 0.355 0.000 0.271 142 G C 0.138 175.112 174.900 0.123 0.000 1.302 142 G CA -0.664 44.542 45.100 0.175 0.000 1.002 142 G HN -0.031 nan 8.290 nan 0.000 0.519 143 L N -0.270 121.023 121.223 0.116 0.000 2.514 143 L HA 0.073 4.626 4.340 0.355 0.000 0.280 143 L C 1.988 178.901 176.870 0.071 0.000 1.223 143 L CA 0.398 55.292 54.840 0.090 0.000 0.864 143 L CB 0.591 42.700 42.059 0.084 0.000 1.118 143 L HN 0.776 nan 8.230 nan 0.000 0.494 144 T N -0.982 113.608 114.554 0.060 0.000 3.081 144 T HA 0.218 4.781 4.350 0.355 0.000 0.250 144 T C 0.781 175.508 174.700 0.046 0.000 1.100 144 T CA -0.019 62.111 62.100 0.049 0.000 1.038 144 T CB 0.263 69.157 68.868 0.044 0.000 0.962 144 T HN 0.611 nan 8.240 nan 0.000 0.516 148 N N 0.459 119.186 118.700 0.044 0.000 2.714 148 N HA -0.164 4.789 4.740 0.355 0.000 0.250 148 N C 0.594 176.130 175.510 0.043 0.000 1.117 148 N CA 1.475 54.551 53.050 0.043 0.000 0.719 148 N CB -0.768 37.740 38.487 0.034 0.000 1.081 148 N HN 0.913 nan 8.380 nan 0.000 0.557 149 G N -0.168 108.661 108.800 0.048 0.000 2.773 149 G HA2 0.496 4.669 3.960 0.355 0.000 0.186 149 G HA3 0.496 4.669 3.960 0.355 0.000 0.186 149 G C 0.060 174.993 174.900 0.055 0.000 1.411 149 G CA -0.077 45.052 45.100 0.047 0.000 1.054 149 G HN 0.326 nan 8.290 nan 0.000 0.579 150 Q N -1.052 118.781 119.800 0.055 0.000 2.399 150 Q HA 0.622 5.175 4.340 0.355 0.000 0.276 150 Q C -0.789 175.254 176.000 0.072 0.000 1.098 150 Q CA -0.912 54.928 55.803 0.062 0.000 0.827 150 Q CB 1.915 30.684 28.738 0.051 0.000 1.386 150 Q HN 0.356 nan 8.270 nan 0.000 0.443 151 L N 1.476 122.749 121.223 0.084 0.000 2.506 151 L HA 0.263 4.816 4.340 0.355 0.000 0.281 151 L C 0.528 177.446 176.870 0.079 0.000 1.228 151 L CA -0.206 54.690 54.840 0.094 0.000 0.850 151 L CB 0.246 42.364 42.059 0.098 0.000 1.110 151 L HN 0.858 nan 8.230 nan 0.000 0.496 152 A N 2.494 125.371 122.820 0.095 0.000 2.406 152 A HA 0.131 4.664 4.320 0.355 0.000 0.243 152 A C 0.759 178.418 177.584 0.125 0.000 1.082 152 A CA -0.060 52.032 52.037 0.093 0.000 0.786 152 A CB 0.455 19.499 19.000 0.074 0.000 1.029 152 A HN 0.906 nan 8.150 nan 0.000 0.495 153 Q N -0.631 119.224 119.800 0.093 0.000 2.339 153 Q HA 0.047 4.600 4.340 0.355 0.000 0.205 153 Q C 0.325 176.397 176.000 0.121 0.000 0.925 153 Q CA 1.192 57.043 55.803 0.080 0.000 0.898 153 Q CB 0.239 29.000 28.738 0.039 0.000 1.013 153 Q HN 0.935 nan 8.270 nan 0.000 0.504 154 T N -1.761 112.839 114.554 0.075 0.000 2.885 154 T HA 0.453 5.016 4.350 0.355 0.000 0.285 154 T C -0.357 174.235 174.700 -0.180 0.000 1.019 154 T CA -0.953 61.103 62.100 -0.073 0.000 1.010 154 T CB 1.676 70.416 68.868 -0.213 0.000 1.022 154 T HN 0.013 nan 8.240 nan 0.000 0.466 155 L N 2.592 123.550 121.223 -0.442 0.000 2.578 155 L HA 0.201 4.755 4.340 0.355 0.000 0.279 155 L C 0.009 176.647 176.870 -0.388 0.000 1.227 155 L CA 0.875 55.223 54.840 -0.819 0.000 0.900 155 L CB -0.043 41.608 42.059 -0.680 0.000 1.144 155 L HN 0.633 nan 8.230 nan 0.000 0.496 156 Q N 4.590 124.170 119.800 -0.368 0.000 2.301 156 Q HA 0.452 5.005 4.340 0.355 0.000 0.267 156 Q C -1.070 174.851 176.000 -0.132 0.000 1.035 156 Q CA -0.558 55.151 55.803 -0.158 0.000 0.856 156 Q CB 2.033 30.710 28.738 -0.101 0.000 1.337 156 Q HN 0.766 nan 8.270 nan 0.000 0.450 157 Q N -0.714 119.074 119.800 -0.020 0.000 2.389 157 Q HA 0.878 5.431 4.340 0.355 0.000 0.277 157 Q C -1.762 174.332 176.000 0.156 0.000 1.082 157 Q CA -1.073 54.744 55.803 0.023 0.000 0.810 157 Q CB 2.279 31.048 28.738 0.052 0.000 1.374 157 Q HN 0.539 nan 8.270 nan 0.000 0.422 158 A N 1.874 124.828 122.820 0.223 0.000 2.486 158 A HA 0.506 5.039 4.320 0.355 0.000 0.300 158 A C -2.157 175.572 177.584 0.241 0.000 1.048 158 A CA -0.656 51.525 52.037 0.239 0.000 0.696 158 A CB 1.351 20.428 19.000 0.129 0.000 1.278 158 A HN 0.734 nan 8.150 nan 0.000 0.405 159 Y N 2.608 122.915 120.300 0.013 0.000 2.436 159 Y HA 0.595 5.357 4.550 0.354 0.000 0.343 159 Y C -0.789 175.025 175.900 -0.144 0.000 1.008 159 Y CA -0.243 57.683 58.100 -0.290 0.000 1.241 159 Y CB 0.469 38.763 38.460 -0.277 0.000 1.153 159 Y HN 0.497 nan 8.280 nan 0.000 0.521 160 L N 9.958 130.843 121.223 -0.564 0.000 2.427 160 L HA 0.374 4.927 4.340 0.355 0.000 0.264 160 L C -2.551 174.039 176.870 -0.468 0.000 0.989 160 L CA -2.183 52.450 54.840 -0.345 0.000 0.865 160 L CB 1.748 43.729 42.059 -0.130 0.000 1.209 160 L HN 0.552 nan 8.230 nan 0.000 0.430 161 P HA 0.070 nan 4.420 nan 0.000 0.268 161 P C 0.097 177.292 177.300 -0.175 0.000 1.204 161 P CA -0.097 62.810 63.100 -0.322 0.000 0.768 161 P CB 0.547 32.145 31.700 -0.170 0.000 0.842 162 T N -0.281 114.176 114.554 -0.162 0.000 2.900 162 T HA 0.298 4.861 4.350 0.355 0.000 0.307 162 T C 0.014 174.682 174.700 -0.054 0.000 1.065 162 T CA -0.453 61.585 62.100 -0.103 0.000 1.105 162 T CB 0.165 68.963 68.868 -0.117 0.000 0.979 162 T HN 0.108 nan 8.240 nan 0.000 0.544 163 V N 3.623 123.524 119.914 -0.022 0.000 2.407 163 V HA 0.327 4.660 4.120 0.355 0.000 0.291 163 V C -0.085 175.986 176.094 -0.039 0.000 1.018 163 V CA -1.090 61.188 62.300 -0.036 0.000 0.842 163 V CB 1.209 33.026 31.823 -0.010 0.000 0.996 163 V HN 1.160 nan 8.190 nan 0.000 0.426 164 D N 2.824 123.193 120.400 -0.053 0.000 2.368 164 D HA -0.037 4.816 4.640 0.355 0.000 0.240 164 D C 1.035 177.335 176.300 -0.000 0.000 1.169 164 D CA -0.216 53.778 54.000 -0.009 0.000 0.906 164 D CB 0.668 41.465 40.800 -0.005 0.000 1.187 164 D HN 0.491 nan 8.370 nan 0.000 0.435 165 Y N 1.348 121.620 120.300 -0.046 0.000 2.193 165 Y HA -0.243 4.520 4.550 0.354 0.000 0.285 165 Y C 2.379 178.255 175.900 -0.040 0.000 1.166 165 Y CA 2.590 60.671 58.100 -0.032 0.000 1.181 165 Y CB -0.585 37.864 38.460 -0.019 0.000 0.976 165 Y HN 0.507 nan 8.280 nan 0.000 0.520 166 A N 0.252 123.019 122.820 -0.089 0.000 1.908 166 A HA -0.171 4.362 4.320 0.355 0.000 0.218 166 A C 2.294 179.733 177.584 -0.241 0.000 1.181 166 A CA 2.092 54.029 52.037 -0.167 0.000 0.627 166 A CB -1.012 17.962 19.000 -0.044 0.000 0.818 166 A HN 0.590 nan 8.150 nan 0.000 0.445 167 I N -0.086 120.333 120.570 -0.252 0.000 2.277 167 I HA -0.226 4.157 4.170 0.355 0.000 0.243 167 I C 2.709 178.503 176.117 -0.539 0.000 1.094 167 I CA 1.219 62.280 61.300 -0.398 0.000 1.393 167 I CB -0.414 37.315 38.000 -0.452 0.000 1.078 167 I HN 0.632 nan 8.210 nan 0.000 0.417 168 C N -0.121 118.946 119.300 -0.388 0.000 2.456 168 C HA 0.029 4.702 4.460 0.355 0.000 0.279 168 C C 2.166 177.146 174.990 -0.017 0.000 1.427 168 C CA -0.016 58.901 59.018 -0.168 0.000 1.778 168 C CB -1.872 25.894 27.740 0.042 0.000 1.842 168 C HN 0.524 nan 8.230 nan 0.000 0.531 169 S N 1.616 117.166 115.700 -0.249 0.000 3.513 169 S HA 0.275 4.959 4.470 0.355 0.000 0.209 169 S C 1.174 175.706 174.600 -0.113 0.000 1.446 169 S CA 0.581 58.636 58.200 -0.242 0.000 1.150 169 S CB -0.873 61.895 63.200 -0.720 0.000 1.266 169 S HN 1.300 nan 8.310 nan 0.000 0.502 170 S N -0.041 115.692 115.700 0.056 0.000 2.569 170 S HA -0.361 4.322 4.470 0.355 0.000 0.331 170 S C 0.682 175.175 174.600 -0.179 0.000 1.248 170 S CA 1.828 59.998 58.200 -0.050 0.000 1.168 170 S CB -1.459 61.704 63.200 -0.062 0.000 0.595 170 S HN 0.776 nan 8.310 nan 0.000 0.517 171 Y N -1.026 119.216 120.300 -0.097 0.000 3.115 171 Y HA 0.487 5.249 4.550 0.354 0.000 0.252 171 Y C 1.922 177.711 175.900 -0.186 0.000 0.907 171 Y CA 0.077 58.088 58.100 -0.148 0.000 1.261 171 Y CB -0.679 37.763 38.460 -0.029 0.000 1.128 171 Y HN 0.208 nan 8.280 nan 0.000 0.541 172 W N 0.180 121.596 121.300 0.192 0.000 3.177 172 W HA 0.362 5.236 4.660 0.356 0.000 0.309 172 W C 1.188 177.753 176.519 0.078 0.000 1.224 172 W CA 0.747 58.164 57.345 0.120 0.000 1.718 172 W CB -0.050 29.492 29.460 0.138 0.000 1.078 172 W HN 0.662 nan 8.180 nan 0.000 0.618 173 G N 1.271 110.213 108.800 0.237 0.000 2.566 173 G HA2 -0.430 3.743 3.960 0.355 0.000 0.280 173 G HA3 -0.430 3.743 3.960 0.355 0.000 0.280 173 G C 1.021 176.002 174.900 0.136 0.000 1.225 173 G CA 0.922 46.105 45.100 0.139 0.000 0.966 173 G HN 0.439 nan 8.290 nan 0.000 0.560 174 S N -0.643 115.127 115.700 0.115 0.000 2.660 174 S HA 0.153 4.836 4.470 0.355 0.000 0.223 174 S C 1.954 176.631 174.600 0.129 0.000 0.963 174 S CA 1.643 59.908 58.200 0.109 0.000 0.932 174 S CB -0.123 63.124 63.200 0.079 0.000 0.775 174 S HN 0.928 nan 8.310 nan 0.000 0.531 175 T N 1.975 116.641 114.554 0.186 0.000 2.652 175 T HA -0.027 4.536 4.350 0.355 0.000 0.267 175 T C 1.010 175.798 174.700 0.147 0.000 1.039 175 T CA 1.166 63.375 62.100 0.182 0.000 1.153 175 T CB -0.447 68.641 68.868 0.366 0.000 0.863 175 T HN 0.419 nan 8.240 nan 0.000 0.428 176 V N 2.017 122.031 119.914 0.167 0.000 2.924 176 V HA 0.319 4.652 4.120 0.355 0.000 0.305 176 V C -0.326 175.897 176.094 0.215 0.000 1.073 176 V CA -0.126 62.253 62.300 0.132 0.000 1.098 176 V CB 0.840 32.727 31.823 0.107 0.000 1.000 176 V HN 0.192 nan 8.190 nan 0.000 0.484 177 K N 3.675 124.185 120.400 0.183 0.000 2.395 177 K HA 0.343 4.876 4.320 0.355 0.000 0.245 177 K C 0.432 177.041 176.600 0.015 0.000 1.017 177 K CA -0.777 55.589 56.287 0.132 0.000 0.852 177 K CB 1.068 33.568 32.500 0.000 0.000 1.311 177 K HN 0.608 nan 8.250 nan 0.000 0.452 178 N N 0.460 119.002 118.700 -0.264 0.000 2.453 178 N HA -0.139 4.814 4.740 0.355 0.000 0.183 178 N C 0.813 176.216 175.510 -0.179 0.000 1.041 178 N CA 1.361 54.167 53.050 -0.406 0.000 0.900 178 N CB 0.116 38.299 38.487 -0.506 0.000 0.961 178 N HN 0.526 nan 8.380 nan 0.000 0.443 179 S N -1.269 114.356 115.700 -0.124 0.000 2.660 179 S HA 0.146 4.829 4.470 0.355 0.000 0.223 179 S C 0.520 175.134 174.600 0.023 0.000 0.963 179 S CA -0.072 58.084 58.200 -0.073 0.000 0.932 179 S CB -0.298 62.839 63.200 -0.105 0.000 0.775 179 S HN 0.186 nan 8.310 nan 0.000 0.531 180 M N 0.850 120.460 119.600 0.017 0.000 2.716 180 M HA 0.579 5.272 4.480 0.355 0.000 0.307 180 M C -1.323 175.013 176.300 0.060 0.000 1.223 180 M CA -0.814 54.512 55.300 0.043 0.000 0.871 180 M CB 2.507 35.111 32.600 0.007 0.000 1.739 180 M HN -0.113 nan 8.290 nan 0.000 0.475 181 V N 0.458 120.424 119.914 0.085 0.000 2.604 181 V HA 0.496 4.829 4.120 0.355 0.000 0.305 181 V C -0.921 175.262 176.094 0.148 0.000 1.043 181 V CA -0.815 61.538 62.300 0.088 0.000 0.888 181 V CB 1.873 33.720 31.823 0.040 0.000 0.995 181 V HN 0.969 nan 8.190 nan 0.000 0.429 182 C N 3.217 122.585 119.300 0.114 0.000 2.435 182 C HA 0.992 5.665 4.460 0.355 0.000 0.333 182 C C 0.431 175.511 174.990 0.151 0.000 1.202 182 C CA -0.542 58.572 59.018 0.161 0.000 1.830 182 C CB 0.838 28.664 27.740 0.142 0.000 2.326 182 C HN 1.089 nan 8.230 nan 0.000 0.507 183 A N 1.731 124.694 122.820 0.237 0.000 2.520 183 A HA 0.918 5.451 4.320 0.355 0.000 0.298 183 A C 0.028 177.700 177.584 0.147 0.000 1.051 183 A CA 0.496 52.605 52.037 0.121 0.000 0.690 183 A CB 0.915 19.910 19.000 -0.007 0.000 1.281 183 A HN 2.518 nan 8.150 nan 0.000 0.402 184 G N 0.802 109.639 108.800 0.062 0.000 2.503 184 G HA2 0.431 4.604 3.960 0.355 0.000 0.235 184 G HA3 0.431 4.604 3.960 0.355 0.000 0.235 184 G C 1.412 176.373 174.900 0.102 0.000 1.179 184 G CA 1.433 46.573 45.100 0.067 0.000 0.944 184 G HN 2.866 nan 8.290 nan 0.000 0.580 185 G N -0.295 108.565 108.800 0.099 0.000 2.143 185 G HA2 -0.064 4.109 3.960 0.355 0.000 0.249 185 G HA3 -0.064 4.109 3.960 0.355 0.000 0.249 185 G C 0.890 175.814 174.900 0.040 0.000 0.981 185 G CA 1.499 46.648 45.100 0.082 0.000 0.665 185 G HN 2.255 nan 8.290 nan 0.000 0.528 186 D N 0.240 120.665 120.400 0.043 0.000 2.363 186 D HA 0.303 5.156 4.640 0.355 0.000 0.220 186 D C 1.761 178.068 176.300 0.012 0.000 0.994 186 D CA 0.873 54.891 54.000 0.030 0.000 0.890 186 D CB -0.739 40.088 40.800 0.044 0.000 0.906 186 D HN 1.682 nan 8.370 nan 0.000 0.530 187 G N 0.988 109.792 108.800 0.008 0.000 2.171 187 G HA2 -0.336 3.837 3.960 0.355 0.000 0.238 187 G HA3 -0.336 3.837 3.960 0.355 0.000 0.238 187 G C 0.016 174.925 174.900 0.014 0.000 1.039 187 G CA -0.116 44.984 45.100 -0.000 0.000 0.759 187 G HN 0.464 nan 8.290 nan 0.000 0.501 188 R N -0.202 120.330 120.500 0.053 0.000 2.457 188 R HA 0.218 4.771 4.340 0.355 0.000 0.274 188 R C 0.619 176.957 176.300 0.064 0.000 0.935 188 R CA 1.598 57.736 56.100 0.063 0.000 1.115 188 R CB 0.199 30.545 30.300 0.077 0.000 0.860 188 R HN 0.785 nan 8.270 nan 0.000 0.426 189 S N 0.144 115.884 115.700 0.067 0.000 2.611 189 S HA 0.426 5.109 4.470 0.355 0.000 0.270 189 S C -0.412 174.227 174.600 0.064 0.000 1.131 189 S CA -0.350 57.892 58.200 0.070 0.000 0.826 189 S CB 1.113 64.350 63.200 0.061 0.000 1.095 189 S HN 0.761 nan 8.310 nan 0.000 0.461 190 G N 0.470 109.299 108.800 0.049 0.000 2.651 190 G HA2 0.532 4.705 3.960 0.355 0.000 0.260 190 G HA3 0.532 4.705 3.960 0.355 0.000 0.260 190 G C 0.100 175.021 174.900 0.035 0.000 1.216 190 G CA 0.282 45.399 45.100 0.028 0.000 0.913 190 G HN 1.063 nan 8.290 nan 0.000 0.535 191 C N -2.225 117.105 119.300 0.050 0.000 3.221 191 C HA 0.495 5.168 4.460 0.355 0.000 0.371 191 C C -0.658 174.384 174.990 0.087 0.000 2.951 191 C CA -0.801 58.257 59.018 0.066 0.000 1.273 191 C CB 1.007 28.791 27.740 0.073 0.000 3.371 191 C HN 0.637 nan 8.230 nan 0.000 0.457 192 Q N 0.567 120.428 119.800 0.101 0.000 2.304 192 Q HA 0.474 5.027 4.340 0.355 0.000 0.260 192 Q C 0.906 177.003 176.000 0.161 0.000 0.965 192 Q CA 1.560 57.438 55.803 0.125 0.000 0.898 192 Q CB 0.275 29.080 28.738 0.112 0.000 1.196 192 Q HN 1.313 nan 8.270 nan 0.000 0.402 193 G N 2.441 111.357 108.800 0.192 0.000 2.213 193 G HA2 -0.233 3.940 3.960 0.355 0.000 0.236 193 G HA3 -0.233 3.940 3.960 0.355 0.000 0.236 193 G C 0.458 175.554 174.900 0.328 0.000 0.991 193 G CA 0.174 45.443 45.100 0.281 0.000 0.629 193 G HN 0.618 nan 8.290 nan 0.000 0.517 194 D N 0.907 121.435 120.400 0.213 0.000 2.346 194 D HA 0.187 5.040 4.640 0.355 0.000 0.206 194 D C 1.427 177.806 176.300 0.132 0.000 1.001 194 D CA 0.748 54.854 54.000 0.176 0.000 0.871 194 D CB 0.105 40.969 40.800 0.107 0.000 0.943 194 D HN 0.393 nan 8.370 nan 0.000 0.518 195 S N -0.425 115.349 115.700 0.124 0.000 2.558 195 S HA 0.295 4.978 4.470 0.355 0.000 0.291 195 S C 1.604 176.209 174.600 0.010 0.000 1.306 195 S CA 0.743 58.998 58.200 0.092 0.000 1.056 195 S CB 0.977 64.302 63.200 0.208 0.000 0.836 195 S HN 0.459 nan 8.310 nan 0.000 0.504 196 G N 1.680 110.462 108.800 -0.030 0.000 2.253 196 G HA2 -0.190 3.983 3.960 0.355 0.000 0.251 196 G HA3 -0.190 3.983 3.960 0.355 0.000 0.251 196 G C 0.412 175.324 174.900 0.020 0.000 0.998 196 G CA -0.032 45.037 45.100 -0.052 0.000 0.621 196 G HN 1.154 nan 8.290 nan 0.000 0.524 197 G N 0.940 109.776 108.800 0.061 0.000 2.599 197 G HA2 0.630 4.803 3.960 0.355 0.000 0.264 197 G HA3 0.630 4.803 3.960 0.355 0.000 0.264 197 G C -2.022 172.897 174.900 0.032 0.000 1.200 197 G CA -0.357 44.783 45.100 0.067 0.000 0.896 197 G HN 0.345 nan 8.290 nan 0.000 0.536 198 P HA 0.280 nan 4.420 nan 0.000 0.281 198 P C -0.969 176.120 177.300 -0.352 0.000 1.249 198 P CA -0.597 62.341 63.100 -0.270 0.000 0.810 198 P CB 1.932 33.290 31.700 -0.569 0.000 1.008 199 L N 3.735 124.721 121.223 -0.396 0.000 2.280 199 L HA 0.364 4.917 4.340 0.355 0.000 0.287 199 L C -0.296 176.351 176.870 -0.372 0.000 1.023 199 L CA -0.315 54.229 54.840 -0.493 0.000 0.819 199 L CB 0.140 41.659 42.059 -0.900 0.000 1.212 199 L HN 0.346 nan 8.230 nan 0.000 0.420 200 H N 4.492 123.496 119.070 -0.110 0.000 2.488 200 H HA 0.433 5.197 4.556 0.347 0.000 0.322 200 H C -0.874 174.610 175.328 0.258 0.000 1.078 200 H CA -0.592 55.522 56.048 0.109 0.000 1.260 200 H CB 1.249 31.040 29.762 0.047 0.000 1.425 200 H HN 0.601 nan 8.280 nan 0.000 0.471 201 c N 3.777 122.615 118.600 0.395 0.000 2.507 201 c HA 0.237 5.020 4.570 0.355 0.000 0.319 201 c C 0.283 174.438 174.090 0.107 0.000 1.208 201 c CA -0.968 55.463 56.329 0.171 0.000 1.619 201 c CB 1.345 43.716 42.510 -0.232 0.000 2.230 201 c HN 0.640 nan 8.230 nan 0.000 0.492 202 L N 3.623 124.786 121.223 -0.101 0.000 2.278 202 L HA 0.651 5.204 4.340 0.355 0.000 0.287 202 L C -0.561 176.203 176.870 -0.175 0.000 1.072 202 L CA 0.548 55.157 54.840 -0.386 0.000 0.819 202 L CB 0.464 42.225 42.059 -0.497 0.000 1.176 202 L HN 0.570 nan 8.230 nan 0.000 0.435 203 V N 5.776 125.627 119.914 -0.104 0.000 2.482 203 V HA 0.393 4.726 4.120 0.355 0.000 0.295 203 V C -0.064 176.014 176.094 -0.027 0.000 1.026 203 V CA -0.860 61.416 62.300 -0.040 0.000 0.856 203 V CB 1.442 33.289 31.823 0.040 0.000 1.001 203 V HN 0.822 nan 8.190 nan 0.000 0.424 204 N N 4.068 122.748 118.700 -0.032 0.000 2.727 204 N HA -0.213 4.740 4.740 0.355 0.000 0.249 204 N C 1.170 176.662 175.510 -0.030 0.000 1.048 204 N CA 1.698 54.735 53.050 -0.022 0.000 0.714 204 N CB -0.940 37.545 38.487 -0.003 0.000 0.959 204 N HN 1.558 nan 8.380 nan 0.000 0.544 205 G N -1.918 106.846 108.800 -0.060 0.000 2.199 205 G HA2 -0.305 3.868 3.960 0.355 0.000 0.254 205 G HA3 -0.305 3.868 3.960 0.355 0.000 0.254 205 G C -0.211 174.644 174.900 -0.075 0.000 0.982 205 G CA 0.537 45.598 45.100 -0.064 0.000 0.632 205 G HN 0.443 nan 8.290 nan 0.000 0.529 206 Q N -0.678 119.080 119.800 -0.070 0.000 2.365 206 Q HA 0.573 5.126 4.340 0.355 0.000 0.269 206 Q C -0.919 175.055 176.000 -0.044 0.000 1.061 206 Q CA -0.805 54.989 55.803 -0.015 0.000 0.816 206 Q CB 1.579 30.343 28.738 0.043 0.000 1.325 206 Q HN 0.291 nan 8.270 nan 0.000 0.446 207 Y N 0.368 120.754 120.300 0.143 0.000 2.319 207 Y HA 0.451 5.217 4.550 0.360 0.000 0.328 207 Y C 0.405 176.445 175.900 0.232 0.000 1.133 207 Y CA 0.026 58.265 58.100 0.231 0.000 1.265 207 Y CB 1.202 39.849 38.460 0.312 0.000 1.218 207 Y HN 0.604 nan 8.280 nan 0.000 0.508 208 A N 2.141 125.209 122.820 0.414 0.000 2.469 208 A HA 0.746 5.279 4.320 0.355 0.000 0.299 208 A C -1.463 176.302 177.584 0.302 0.000 1.098 208 A CA -0.832 51.379 52.037 0.289 0.000 0.737 208 A CB 1.037 20.120 19.000 0.138 0.000 1.312 208 A HN 0.446 nan 8.150 nan 0.000 0.414 209 V N 2.898 122.883 119.914 0.118 0.000 2.372 209 V HA 0.178 4.512 4.120 0.355 0.000 0.261 209 V C 0.759 176.806 176.094 -0.079 0.000 1.055 209 V CA 0.040 62.346 62.300 0.011 0.000 0.930 209 V CB -0.199 31.604 31.823 -0.033 0.000 1.031 209 V HN 0.991 nan 8.190 nan 0.000 0.479 210 H N 3.201 122.228 119.070 -0.072 0.000 2.595 210 H HA 0.285 5.053 4.556 0.353 0.000 0.265 210 H C 1.031 176.307 175.328 -0.086 0.000 0.953 210 H CA 0.754 56.762 56.048 -0.066 0.000 1.197 210 H CB 1.510 31.222 29.762 -0.084 0.000 1.438 210 H HN 0.695 nan 8.280 nan 0.000 0.531 211 G N 0.436 109.206 108.800 -0.050 0.000 2.659 211 G HA2 0.449 4.623 3.960 0.355 0.000 0.296 211 G HA3 0.449 4.623 3.960 0.355 0.000 0.296 211 G C -1.412 173.522 174.900 0.057 0.000 1.369 211 G CA -0.345 44.739 45.100 -0.026 0.000 0.937 211 G HN -0.021 nan 8.290 nan 0.000 0.485 212 V N 1.232 121.240 119.914 0.157 0.000 2.409 212 V HA 0.373 4.706 4.120 0.355 0.000 0.291 212 V C 0.412 176.624 176.094 0.196 0.000 1.020 212 V CA -0.666 61.709 62.300 0.125 0.000 0.848 212 V CB 1.455 33.286 31.823 0.014 0.000 0.990 212 V HN 0.824 nan 8.190 nan 0.000 0.430 213 T N 3.437 118.108 114.554 0.196 0.000 2.867 213 T HA 0.087 4.650 4.350 0.355 0.000 0.297 213 T C 1.019 175.663 174.700 -0.094 0.000 0.989 213 T CA 0.706 62.749 62.100 -0.095 0.000 1.159 213 T CB 1.112 69.927 68.868 -0.088 0.000 0.928 213 T HN 0.823 nan 8.240 nan 0.000 0.538 214 S N 2.283 117.846 115.700 -0.228 0.000 2.891 214 S HA 0.447 5.130 4.470 0.355 0.000 0.247 214 S C -0.146 174.495 174.600 0.069 0.000 1.063 214 S CA -0.383 57.824 58.200 0.012 0.000 0.857 214 S CB 0.183 63.396 63.200 0.023 0.000 0.800 214 S HN 0.687 nan 8.310 nan 0.000 0.540 215 F N 0.071 119.874 119.950 -0.245 0.000 2.713 215 F HA 0.715 5.453 4.527 0.352 0.000 0.311 215 F C -0.119 175.577 175.800 -0.173 0.000 1.141 215 F CA -0.626 57.246 58.000 -0.214 0.000 0.939 215 F CB 1.184 40.051 39.000 -0.222 0.000 1.325 215 F HN 0.029 nan 8.300 nan 0.000 0.453 216 V N -0.165 119.860 119.914 0.186 0.000 5.259 216 V HA 0.565 4.898 4.120 0.355 0.000 0.136 216 V C 1.067 177.460 176.094 0.498 0.000 0.888 216 V CA -0.162 62.295 62.300 0.261 0.000 1.412 216 V CB 0.233 32.138 31.823 0.137 0.000 2.358 216 V HN 0.828 nan 8.190 nan 0.000 0.398 217 R N -0.493 120.097 120.500 0.151 0.000 2.279 217 R HA 0.492 5.045 4.340 0.355 0.000 0.195 217 R C 2.121 178.451 176.300 0.051 0.000 0.905 217 R CA 0.413 56.564 56.100 0.084 0.000 1.044 217 R CB 0.130 30.465 30.300 0.059 0.000 1.056 217 R HN 0.480 nan 8.270 nan 0.000 0.535 218 L N -0.295 120.948 121.223 0.034 0.000 2.131 218 L HA 0.147 4.700 4.340 0.355 0.000 0.206 218 L C 0.989 177.870 176.870 0.017 0.000 1.087 218 L CA 0.675 55.522 54.840 0.011 0.000 0.767 218 L CB 0.127 42.175 42.059 -0.018 0.000 0.917 218 L HN 0.231 nan 8.230 nan 0.000 0.441 219 G N -3.039 105.778 108.800 0.028 0.000 2.387 219 G HA2 0.121 4.294 3.960 0.355 0.000 0.294 219 G HA3 0.121 4.294 3.960 0.355 0.000 0.294 219 G C -0.782 174.147 174.900 0.047 0.000 1.509 219 G CA -0.604 44.515 45.100 0.032 0.000 0.806 219 G HN -0.163 nan 8.290 nan 0.000 0.546 220 C N 0.420 119.749 119.300 0.049 0.000 2.477 220 C HA 0.499 5.172 4.460 0.355 0.000 0.321 220 C C 0.580 175.600 174.990 0.050 0.000 1.369 220 C CA 0.051 59.104 59.018 0.058 0.000 1.607 220 C CB -2.617 25.156 27.740 0.055 0.000 1.632 220 C HN 0.833 nan 8.230 nan 0.000 0.597 221 V N -0.845 119.063 119.914 -0.010 0.000 2.287 221 V HA -0.023 4.310 4.120 0.355 0.000 0.281 221 V C -0.028 176.015 176.094 -0.084 0.000 1.767 221 V CA -0.590 61.678 62.300 -0.053 0.000 0.736 221 V CB -0.381 31.393 31.823 -0.080 0.000 1.269 221 V HN 0.304 nan 8.190 nan 0.000 0.425 222 T N 6.112 120.608 114.554 -0.096 0.000 2.902 222 T HA 0.319 4.882 4.350 0.355 0.000 0.301 222 T C 1.012 175.574 174.700 -0.230 0.000 1.012 222 T CA 0.872 62.898 62.100 -0.124 0.000 1.151 222 T CB 0.105 68.909 68.868 -0.108 0.000 0.946 222 T HN 0.845 nan 8.240 nan 0.000 0.542 223 R N 0.450 120.782 120.500 -0.281 0.000 3.951 223 R HA -0.130 4.423 4.340 0.355 0.000 0.352 223 R C -0.433 175.581 176.300 -0.476 0.000 1.178 223 R CA 0.763 56.521 56.100 -0.570 0.000 0.949 223 R CB -0.842 28.932 30.300 -0.877 0.000 1.452 223 R HN 0.443 nan 8.270 nan 0.000 0.540 224 K N 0.662 120.880 120.400 -0.302 0.000 2.606 224 K HA 0.279 4.812 4.320 0.355 0.000 0.196 224 K C -2.460 174.209 176.600 0.115 0.000 1.048 224 K CA -1.703 54.360 56.287 -0.372 0.000 1.017 224 K CB 1.615 33.815 32.500 -0.502 0.000 1.413 224 K HN 0.008 nan 8.250 nan 0.000 0.568 225 P HA 0.004 nan 4.420 nan 0.000 0.269 225 P C -0.115 177.393 177.300 0.347 0.000 1.215 225 P CA -0.010 63.287 63.100 0.328 0.000 0.780 225 P CB 0.369 32.269 31.700 0.334 0.000 0.898 226 T N 1.112 115.754 114.554 0.146 0.000 2.946 226 T HA 0.163 4.726 4.350 0.355 0.000 0.311 226 T C 0.335 174.831 174.700 -0.341 0.000 1.063 226 T CA 0.046 62.069 62.100 -0.128 0.000 1.139 226 T CB -0.016 68.738 68.868 -0.190 0.000 0.994 226 T HN 0.097 nan 8.240 nan 0.000 0.547 227 V N 4.057 123.504 119.914 -0.778 0.000 2.513 227 V HA 0.594 4.927 4.120 0.355 0.000 0.299 227 V C -0.554 175.015 176.094 -0.875 0.000 1.035 227 V CA -0.752 61.033 62.300 -0.858 0.000 0.889 227 V CB 1.017 31.840 31.823 -1.667 0.000 0.988 227 V HN 0.751 nan 8.190 nan 0.000 0.440 228 F N 0.570 120.342 119.950 -0.297 0.000 2.563 228 F HA 0.462 5.195 4.527 0.342 0.000 0.316 228 F C 0.764 176.494 175.800 -0.116 0.000 1.076 228 F CA -0.818 57.081 58.000 -0.168 0.000 0.921 228 F CB 1.875 40.812 39.000 -0.106 0.000 1.209 228 F HN 0.323 nan 8.300 nan 0.000 0.462 229 T N 2.041 116.651 114.554 0.093 0.000 2.867 229 T HA 0.043 4.606 4.350 0.355 0.000 0.297 229 T C 0.261 175.039 174.700 0.130 0.000 0.989 229 T CA -0.169 61.973 62.100 0.070 0.000 1.159 229 T CB 0.106 68.943 68.868 -0.051 0.000 0.928 229 T HN 0.460 nan 8.240 nan 0.000 0.538 230 R N 3.731 124.331 120.500 0.166 0.000 2.291 230 R HA 0.184 4.737 4.340 0.355 0.000 0.333 230 R C 0.993 177.425 176.300 0.221 0.000 1.082 230 R CA -0.281 55.910 56.100 0.152 0.000 0.948 230 R CB -0.075 30.283 30.300 0.096 0.000 1.009 230 R HN 0.526 nan 8.270 nan 0.000 0.460 231 V N 3.084 123.086 119.914 0.148 0.000 2.407 231 V HA -0.270 4.063 4.120 0.355 0.000 0.248 231 V C 2.178 178.363 176.094 0.151 0.000 1.055 231 V CA 2.287 64.682 62.300 0.160 0.000 1.049 231 V CB -0.365 31.483 31.823 0.042 0.000 0.662 231 V HN 0.942 nan 8.190 nan 0.000 0.455 232 S N 0.901 116.636 115.700 0.057 0.000 2.507 232 S HA -0.032 4.651 4.470 0.355 0.000 0.235 232 S C 1.863 176.462 174.600 -0.001 0.000 0.988 232 S CA 1.018 59.228 58.200 0.016 0.000 0.944 232 S CB -0.355 62.841 63.200 -0.007 0.000 0.762 232 S HN 0.570 nan 8.310 nan 0.000 0.526 233 A N -0.174 122.629 122.820 -0.027 0.000 2.168 233 A HA 0.259 4.792 4.320 0.355 0.000 0.215 233 A C 1.071 178.395 177.584 -0.432 0.000 1.152 233 A CA 0.452 52.336 52.037 -0.255 0.000 0.716 233 A CB -0.528 18.231 19.000 -0.402 0.000 0.794 233 A HN 0.687 nan 8.150 nan 0.000 0.465 234 Y N -1.532 118.814 120.300 0.077 0.000 2.675 234 Y HA 0.250 5.018 4.550 0.363 0.000 0.248 234 Y C 1.460 177.476 175.900 0.194 0.000 1.161 234 Y CA -0.867 57.336 58.100 0.171 0.000 1.203 234 Y CB 0.442 39.018 38.460 0.193 0.000 1.262 234 Y HN 0.113 nan 8.280 nan 0.000 0.544 235 I N 0.173 120.850 120.570 0.179 0.000 2.208 235 I HA -0.300 4.083 4.170 0.355 0.000 0.245 235 I C 2.436 178.606 176.117 0.088 0.000 1.097 235 I CA 1.997 63.361 61.300 0.107 0.000 1.363 235 I CB -1.331 36.694 38.000 0.041 0.000 1.051 235 I HN 0.286 nan 8.210 nan 0.000 0.413 236 S N -0.367 115.392 115.700 0.098 0.000 2.368 236 S HA -0.236 4.447 4.470 0.355 0.000 0.224 236 S C 1.910 176.565 174.600 0.091 0.000 1.029 236 S CA 0.688 58.929 58.200 0.068 0.000 0.988 236 S CB -1.160 62.076 63.200 0.061 0.000 0.838 236 S HN 0.564 nan 8.310 nan 0.000 0.462 237 W N 2.471 123.790 121.300 0.032 0.000 2.317 237 W HA -0.068 4.800 4.660 0.346 0.000 0.318 237 W C 1.832 178.332 176.519 -0.032 0.000 1.227 237 W CA 1.443 58.806 57.345 0.029 0.000 1.269 237 W CB -0.605 28.966 29.460 0.184 0.000 1.155 237 W HN 0.255 nan 8.180 nan 0.000 0.484 238 I N 0.899 121.439 120.570 -0.050 0.000 2.163 238 I HA -0.414 3.969 4.170 0.355 0.000 0.243 238 I C 2.231 178.091 176.117 -0.427 0.000 1.085 238 I CA 1.771 62.856 61.300 -0.358 0.000 1.347 238 I CB -0.863 37.089 38.000 -0.080 0.000 1.044 238 I HN 0.049 nan 8.210 nan 0.000 0.408 239 N N 1.002 119.557 118.700 -0.243 0.000 2.104 239 N HA -0.176 4.777 4.740 0.355 0.000 0.190 239 N C 1.588 176.931 175.510 -0.278 0.000 1.024 239 N CA 1.289 54.202 53.050 -0.228 0.000 0.853 239 N CB -0.611 37.801 38.487 -0.124 0.000 1.008 239 N HN 0.348 nan 8.380 nan 0.000 0.424 240 N N 0.375 118.906 118.700 -0.282 0.000 2.142 240 N HA -0.061 4.892 4.740 0.355 0.000 0.186 240 N C 1.853 177.145 175.510 -0.363 0.000 1.023 240 N CA 0.502 53.395 53.050 -0.262 0.000 0.852 240 N CB -0.469 37.895 38.487 -0.204 0.000 0.998 240 N HN 0.033 nan 8.380 nan 0.000 0.424 241 V N 1.433 120.987 119.914 -0.599 0.000 2.307 241 V HA -0.140 4.193 4.120 0.355 0.000 0.245 241 V C 2.205 177.939 176.094 -0.600 0.000 1.045 241 V CA 1.187 63.099 62.300 -0.646 0.000 1.024 241 V CB -0.345 30.878 31.823 -0.999 0.000 0.651 241 V HN 0.216 nan 8.190 nan 0.000 0.449 242 I N 0.364 120.487 120.570 -0.745 0.000 2.315 242 I HA -0.179 4.204 4.170 0.355 0.000 0.248 242 I C 2.589 178.520 176.117 -0.310 0.000 1.117 242 I CA 1.311 62.147 61.300 -0.773 0.000 1.404 242 I CB -0.495 36.990 38.000 -0.859 0.000 1.071 242 I HN 0.271 nan 8.210 nan 0.000 0.419 243 A N -0.155 122.515 122.820 -0.250 0.000 1.969 243 A HA -0.152 4.381 4.320 0.355 0.000 0.218 243 A C 2.445 179.979 177.584 -0.083 0.000 1.169 243 A CA 1.956 53.915 52.037 -0.131 0.000 0.635 243 A CB -0.491 18.438 19.000 -0.118 0.000 0.810 243 A HN 0.376 nan 8.150 nan 0.000 0.445 244 S N 0.046 115.682 115.700 -0.106 0.000 2.414 244 S HA 0.021 4.704 4.470 0.355 0.000 0.227 244 S C 0.984 175.586 174.600 0.005 0.000 1.022 244 S CA 0.149 58.317 58.200 -0.054 0.000 0.958 244 S CB -0.143 63.012 63.200 -0.075 0.000 0.797 244 S HN 0.641 nan 8.310 nan 0.000 0.493 245 N N 0.000 118.728 118.700 0.047 0.000 1.763 245 N HA 0.000 4.953 4.740 0.355 0.000 0.220 245 N CA 0.000 53.158 53.050 0.180 0.000 0.885 245 N CB 0.000 38.707 38.487 0.366 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667