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 1cax_1_A DATA FIRST_RESID 44 DATA SEQUENCE AQNNPYLFRS NKFLTLFKNQ HGSLRLLQRF NEDTEKLENL RDYRVLEYCS DATA SEQUENCE KPNTLLLPHH SDSDLLVLVL EGQAILVLVN PDGRDTYKLD QGDAIKIQAG DATA SEQUENCE TPFYLINPDN NQNLRILKFA ITFRRPGTVE DFFLSSTKRL PSYLSAFSKN DATA SEQUENCE FLEASYDSPY DEIEQTLLQE EQEGVIVKMP K 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.592 177.584 0.013 0.000 1.274 44 A CA 0.000 52.046 52.037 0.016 0.000 0.836 44 A CB 0.000 19.012 19.000 0.020 0.000 0.831 45 Q N -0.423 119.384 119.800 0.011 0.000 1.933 45 Q HA -0.273 4.066 4.340 -0.001 0.000 0.169 45 Q C 0.126 176.129 176.000 0.005 0.000 0.656 45 Q CA 2.291 58.098 55.803 0.006 0.000 1.581 45 Q CB -1.171 27.569 28.738 0.003 0.000 1.951 45 Q HN 0.607 nan 8.270 nan 0.000 0.691 46 N N 0.658 119.364 118.700 0.008 0.000 2.564 46 N HA 0.235 4.974 4.740 -0.001 0.000 0.248 46 N C -1.488 174.032 175.510 0.016 0.000 0.986 46 N CA -0.386 52.670 53.050 0.010 0.000 0.921 46 N CB 0.521 39.014 38.487 0.011 0.000 1.136 46 N HN 0.100 nan 8.380 nan 0.000 0.509 47 N N 2.927 121.636 118.700 0.015 0.000 2.664 47 N HA 0.237 4.976 4.740 -0.001 0.000 0.257 47 N C -2.788 172.741 175.510 0.032 0.000 1.108 47 N CA -1.226 51.836 53.050 0.021 0.000 0.822 47 N CB 1.325 39.821 38.487 0.014 0.000 1.199 47 N HN 0.329 nan 8.380 nan 0.000 0.529 48 P HA 0.032 nan 4.420 nan 0.000 0.257 48 P C -0.324 177.119 177.300 0.238 0.000 1.227 48 P CA 0.348 63.530 63.100 0.137 0.000 0.981 48 P CB -0.148 31.620 31.700 0.114 0.000 1.044 49 Y N -0.305 119.956 120.300 -0.065 0.000 4.929 49 Y HA -0.236 4.313 4.550 -0.001 0.000 0.252 49 Y C 0.278 176.066 175.900 -0.188 0.000 0.950 49 Y CA 0.394 58.440 58.100 -0.089 0.000 1.935 49 Y CB -2.126 36.360 38.460 0.043 0.000 1.440 49 Y HN 0.262 nan 8.280 nan 0.000 0.567 50 L N -0.289 120.902 121.223 -0.055 0.000 2.309 50 L HA 0.395 4.734 4.340 -0.001 0.000 0.282 50 L C 0.542 177.295 176.870 -0.196 0.000 1.036 50 L CA -0.366 54.457 54.840 -0.029 0.000 0.806 50 L CB 0.378 42.491 42.059 0.091 0.000 1.220 50 L HN -0.029 nan 8.230 nan 0.000 0.429 51 F N 0.761 120.750 119.950 0.064 0.000 2.639 51 F HA 0.279 4.806 4.527 -0.001 0.000 0.300 51 F C 0.833 176.656 175.800 0.039 0.000 1.109 51 F CA -0.567 57.451 58.000 0.030 0.000 1.335 51 F CB 0.077 39.078 39.000 0.002 0.000 1.014 51 F HN 0.345 nan 8.300 nan 0.000 0.537 52 R N 0.381 120.995 120.500 0.189 0.000 2.295 52 R HA 0.611 4.950 4.340 -0.001 0.000 0.324 52 R C -0.887 175.498 176.300 0.141 0.000 0.968 52 R CA 0.013 56.203 56.100 0.151 0.000 0.837 52 R CB 1.123 31.501 30.300 0.129 0.000 1.133 52 R HN -0.039 nan 8.270 nan 0.000 0.450 53 S N 2.604 118.403 115.700 0.164 0.000 2.568 53 S HA 0.527 4.996 4.470 -0.001 0.000 0.293 53 S C -0.429 174.293 174.600 0.203 0.000 1.089 53 S CA -0.795 57.520 58.200 0.193 0.000 0.945 53 S CB 1.469 64.828 63.200 0.265 0.000 1.077 53 S HN 0.852 nan 8.310 nan 0.000 0.485 54 N N 0.370 119.199 118.700 0.215 0.000 2.072 54 N HA 0.080 4.819 4.740 -0.001 0.000 0.246 54 N C -0.926 174.755 175.510 0.285 0.000 1.215 54 N CA -0.051 53.125 53.050 0.210 0.000 0.799 54 N CB 0.286 38.847 38.487 0.124 0.000 1.407 54 N HN 0.217 nan 8.380 nan 0.000 0.489 55 K N 1.334 121.904 120.400 0.283 0.000 2.267 55 K HA 0.377 4.696 4.320 -0.001 0.000 0.282 55 K C -0.498 176.320 176.600 0.363 0.000 1.078 55 K CA -0.120 56.339 56.287 0.286 0.000 0.903 55 K CB 0.089 32.683 32.500 0.157 0.000 1.111 55 K HN -0.107 nan 8.250 nan 0.000 0.475 56 F N 1.847 121.816 119.950 0.032 0.000 2.363 56 F HA 0.571 5.097 4.527 -0.002 0.000 0.332 56 F C 0.059 175.871 175.800 0.019 0.000 1.039 56 F CA -1.123 56.894 58.000 0.029 0.000 1.127 56 F CB 0.353 39.377 39.000 0.041 0.000 1.701 56 F HN 0.103 nan 8.300 nan 0.000 0.532 57 L N -0.018 121.343 121.223 0.229 0.000 2.476 57 L HA 0.375 4.714 4.340 -0.001 0.000 0.269 57 L C -0.573 176.374 176.870 0.128 0.000 0.965 57 L CA -0.594 54.320 54.840 0.123 0.000 0.845 57 L CB 1.840 43.936 42.059 0.061 0.000 1.259 57 L HN 0.381 nan 8.230 nan 0.000 0.403 58 T N 3.418 118.023 114.554 0.086 0.000 2.928 58 T HA 0.143 4.492 4.350 -0.001 0.000 0.305 58 T C 0.862 175.607 174.700 0.075 0.000 1.035 58 T CA 0.038 62.182 62.100 0.073 0.000 1.145 58 T CB 0.900 69.781 68.868 0.022 0.000 0.963 58 T HN 0.380 nan 8.240 nan 0.000 0.545 59 L N 1.983 123.277 121.223 0.118 0.000 2.642 59 L HA 0.495 4.834 4.340 -0.001 0.000 0.233 59 L C -0.262 176.740 176.870 0.219 0.000 1.077 59 L CA 0.639 55.564 54.840 0.141 0.000 0.879 59 L CB 0.146 42.305 42.059 0.167 0.000 1.151 59 L HN 0.717 nan 8.230 nan 0.000 0.495 60 F N 1.513 121.477 119.950 0.023 0.000 2.656 60 F HA 0.213 4.740 4.527 -0.001 0.000 0.317 60 F C -1.049 174.757 175.800 0.011 0.000 1.016 60 F CA -1.021 56.978 58.000 -0.001 0.000 1.097 60 F CB 0.476 39.459 39.000 -0.028 0.000 1.360 60 F HN -0.102 nan 8.300 nan 0.000 0.593 61 K N 5.516 125.522 120.400 -0.657 0.000 2.427 61 K HA 0.697 5.017 4.320 -0.001 0.000 0.252 61 K C -1.986 174.342 176.600 -0.454 0.000 0.931 61 K CA -0.633 55.467 56.287 -0.311 0.000 0.793 61 K CB 2.552 34.981 32.500 -0.117 0.000 1.211 61 K HN 0.727 nan 8.250 nan 0.000 0.426 62 N N 1.976 120.647 118.700 -0.048 0.000 2.405 62 N HA 0.003 4.742 4.740 -0.001 0.000 0.274 62 N C -1.209 174.310 175.510 0.015 0.000 1.170 62 N CA -0.586 52.495 53.050 0.052 0.000 0.848 62 N CB 2.019 40.733 38.487 0.377 0.000 1.629 62 N HN 0.739 nan 8.380 nan 0.000 0.481 63 Q N 0.793 120.512 119.800 -0.135 0.000 3.151 63 Q HA 0.051 4.390 4.340 -0.001 0.000 0.277 63 Q C -0.419 175.123 176.000 -0.764 0.000 1.343 63 Q CA 0.408 56.011 55.803 -0.333 0.000 0.925 63 Q CB -0.172 28.390 28.738 -0.295 0.000 1.771 63 Q HN 0.524 nan 8.270 nan 0.000 0.514 64 H N -1.890 117.210 119.070 0.049 0.000 3.049 64 H HA 0.312 4.867 4.556 -0.001 0.000 0.212 64 H C 0.476 175.823 175.328 0.032 0.000 0.894 64 H CA 0.885 56.962 56.048 0.048 0.000 0.968 64 H CB 1.492 31.295 29.762 0.068 0.000 1.271 64 H HN 0.447 nan 8.280 nan 0.000 0.531 65 G N 0.397 109.283 108.800 0.144 0.000 2.320 65 G HA2 0.392 4.351 3.960 -0.001 0.000 0.296 65 G HA3 0.392 4.351 3.960 -0.001 0.000 0.296 65 G C -1.301 173.683 174.900 0.140 0.000 1.306 65 G CA 0.022 45.154 45.100 0.053 0.000 0.836 65 G HN 0.391 nan 8.290 nan 0.000 0.517 66 S N -1.616 114.130 115.700 0.076 0.000 2.651 66 S HA 0.870 5.339 4.470 -0.001 0.000 0.279 66 S C -1.376 173.352 174.600 0.212 0.000 1.148 66 S CA -0.807 57.499 58.200 0.176 0.000 0.837 66 S CB 2.058 65.302 63.200 0.074 0.000 1.138 66 S HN 1.023 nan 8.310 nan 0.000 0.478 67 L N 0.825 122.229 121.223 0.302 0.000 2.386 67 L HA 0.774 5.113 4.340 -0.001 0.000 0.271 67 L C -1.224 175.811 176.870 0.275 0.000 0.993 67 L CA -0.671 54.380 54.840 0.352 0.000 0.819 67 L CB 2.026 44.284 42.059 0.331 0.000 1.294 67 L HN 0.937 nan 8.230 nan 0.000 0.414 68 R N 3.531 124.217 120.500 0.309 0.000 2.651 68 R HA 0.681 5.020 4.340 -0.001 0.000 0.278 68 R C -1.650 174.868 176.300 0.365 0.000 1.010 68 R CA -0.734 55.568 56.100 0.337 0.000 0.896 68 R CB 1.877 32.383 30.300 0.344 0.000 1.211 68 R HN 0.275 nan 8.270 nan 0.000 0.456 69 L N 2.884 124.225 121.223 0.198 0.000 2.319 69 L HA 0.499 4.838 4.340 -0.001 0.000 0.281 69 L C -0.959 175.777 176.870 -0.225 0.000 1.005 69 L CA -1.082 53.755 54.840 -0.004 0.000 0.828 69 L CB 1.373 43.437 42.059 0.009 0.000 1.227 69 L HN 0.712 nan 8.230 nan 0.000 0.415 70 L N 3.810 124.665 121.223 -0.614 0.000 2.472 70 L HA 0.206 4.546 4.340 -0.001 0.000 0.273 70 L C 0.388 177.003 176.870 -0.425 0.000 1.254 70 L CA 0.649 55.002 54.840 -0.811 0.000 0.823 70 L CB 0.456 41.929 42.059 -0.977 0.000 1.096 70 L HN 0.917 nan 8.230 nan 0.000 0.521 71 Q N 1.981 121.575 119.800 -0.343 0.000 2.227 71 Q HA 0.442 4.782 4.340 -0.001 0.000 0.245 71 Q C -0.838 175.000 176.000 -0.270 0.000 0.926 71 Q CA -0.786 54.886 55.803 -0.219 0.000 0.895 71 Q CB 0.605 29.285 28.738 -0.097 0.000 1.230 71 Q HN 0.487 nan 8.270 nan 0.000 0.450 72 R N 1.438 121.831 120.500 -0.178 0.000 2.488 72 R HA -0.040 4.299 4.340 -0.001 0.000 0.317 72 R C -0.161 176.106 176.300 -0.054 0.000 0.941 72 R CA -0.084 55.928 56.100 -0.146 0.000 1.076 72 R CB -0.180 30.077 30.300 -0.071 0.000 0.917 72 R HN 0.632 nan 8.270 nan 0.000 0.407 73 F N 1.989 121.948 119.950 0.015 0.000 2.271 73 F HA -0.240 4.286 4.527 -0.002 0.000 0.302 73 F C 1.953 177.752 175.800 -0.002 0.000 1.063 73 F CA 1.472 59.488 58.000 0.026 0.000 1.362 73 F CB -0.332 38.716 39.000 0.080 0.000 1.060 73 F HN 0.620 nan 8.300 nan 0.000 0.521 74 N N -0.373 118.410 118.700 0.138 0.000 2.238 74 N HA -0.020 4.719 4.740 -0.001 0.000 0.222 74 N C 1.045 176.568 175.510 0.022 0.000 1.133 74 N CA 0.206 53.294 53.050 0.064 0.000 0.854 74 N CB -0.061 38.461 38.487 0.059 0.000 1.041 74 N HN 0.207 nan 8.380 nan 0.000 0.510 75 E N 0.968 121.177 120.200 0.015 0.000 2.511 75 E HA -0.025 4.324 4.350 -0.001 0.000 0.196 75 E C -0.027 176.572 176.600 -0.001 0.000 1.066 75 E CA 0.835 57.235 56.400 -0.000 0.000 0.871 75 E CB 0.192 29.888 29.700 -0.008 0.000 0.863 75 E HN 0.374 nan 8.360 nan 0.000 0.520 76 D N -2.101 118.297 120.400 -0.003 0.000 2.249 76 D HA 0.036 4.675 4.640 -0.001 0.000 0.371 76 D C -0.029 176.253 176.300 -0.030 0.000 1.055 76 D CA 0.108 54.102 54.000 -0.009 0.000 0.897 76 D CB 0.625 41.424 40.800 -0.002 0.000 1.466 76 D HN -0.033 nan 8.370 nan 0.000 0.516 77 T N 0.239 114.763 114.554 -0.050 0.000 2.940 77 T HA 0.434 4.783 4.350 -0.001 0.000 0.288 77 T C 0.550 175.198 174.700 -0.086 0.000 1.045 77 T CA -0.498 61.537 62.100 -0.107 0.000 1.018 77 T CB 3.059 71.819 68.868 -0.180 0.000 1.151 77 T HN -0.121 nan 8.240 nan 0.000 0.529 78 E N -0.730 119.401 120.200 -0.116 0.000 2.508 78 E HA 0.116 4.465 4.350 -0.001 0.000 0.217 78 E C 1.514 178.074 176.600 -0.067 0.000 0.896 78 E CA -0.079 56.280 56.400 -0.070 0.000 1.118 78 E CB 0.248 29.917 29.700 -0.052 0.000 1.133 78 E HN 0.484 nan 8.360 nan 0.000 0.526 79 K N 0.480 120.802 120.400 -0.129 0.000 2.097 79 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 79 K C 1.235 177.851 176.600 0.028 0.000 1.049 79 K CA 0.890 57.142 56.287 -0.059 0.000 0.933 79 K CB -0.118 32.322 32.500 -0.100 0.000 0.717 79 K HN 0.159 nan 8.250 nan 0.000 0.442 80 L N 1.978 123.191 121.223 -0.017 0.000 2.693 80 L HA 0.028 4.367 4.340 -0.001 0.000 0.242 80 L C 1.825 178.754 176.870 0.099 0.000 1.157 80 L CA 0.389 55.268 54.840 0.064 0.000 0.929 80 L CB -0.539 41.555 42.059 0.058 0.000 1.103 80 L HN 0.062 nan 8.230 nan 0.000 0.430 81 E N 1.411 121.652 120.200 0.069 0.000 2.233 81 E HA -0.237 4.112 4.350 -0.001 0.000 0.199 81 E C 1.593 178.248 176.600 0.092 0.000 1.004 81 E CA 1.443 57.884 56.400 0.068 0.000 0.819 81 E CB -0.044 29.681 29.700 0.042 0.000 0.738 81 E HN 0.608 nan 8.360 nan 0.000 0.478 82 N N -0.473 118.296 118.700 0.116 0.000 2.336 82 N HA -0.049 4.690 4.740 -0.001 0.000 0.189 82 N C 1.041 176.692 175.510 0.234 0.000 1.113 82 N CA 0.244 53.379 53.050 0.141 0.000 0.858 82 N CB 0.221 38.782 38.487 0.124 0.000 0.970 82 N HN 0.254 nan 8.380 nan 0.000 0.471 83 L N 1.194 122.575 121.223 0.263 0.000 2.728 83 L HA 0.217 4.556 4.340 -0.001 0.000 0.238 83 L C 2.323 179.430 176.870 0.396 0.000 1.143 83 L CA -0.118 54.991 54.840 0.449 0.000 0.937 83 L CB 0.079 42.377 42.059 0.400 0.000 1.225 83 L HN 0.138 nan 8.230 nan 0.000 0.507 84 R N 0.381 120.988 120.500 0.179 0.000 2.133 84 R HA -0.200 4.139 4.340 -0.001 0.000 0.247 84 R C 0.193 176.459 176.300 -0.057 0.000 1.151 84 R CA 2.060 58.193 56.100 0.055 0.000 0.971 84 R CB -0.442 29.874 30.300 0.026 0.000 0.866 84 R HN 0.337 nan 8.270 nan 0.000 0.447 85 D N -0.605 119.659 120.400 -0.226 0.000 2.388 85 D HA 0.088 4.727 4.640 -0.001 0.000 0.221 85 D C -0.519 175.419 176.300 -0.603 0.000 1.133 85 D CA 0.053 53.804 54.000 -0.415 0.000 0.831 85 D CB -0.020 40.471 40.800 -0.515 0.000 0.962 85 D HN 0.253 nan 8.370 nan 0.000 0.502 86 Y N 0.490 120.730 120.300 -0.100 0.000 2.485 86 Y HA 0.540 5.089 4.550 -0.002 0.000 0.345 86 Y C 0.662 176.396 175.900 -0.276 0.000 0.998 86 Y CA -1.089 56.834 58.100 -0.295 0.000 1.059 86 Y CB 1.821 40.090 38.460 -0.318 0.000 1.234 86 Y HN -0.367 nan 8.280 nan 0.000 0.461 87 R N 1.155 121.537 120.500 -0.196 0.000 2.584 87 R HA 0.621 4.960 4.340 -0.001 0.000 0.276 87 R C -1.942 174.322 176.300 -0.060 0.000 1.046 87 R CA -1.073 54.896 56.100 -0.218 0.000 0.906 87 R CB 2.414 32.589 30.300 -0.207 0.000 1.215 87 R HN 0.435 nan 8.270 nan 0.000 0.449 88 V N 4.530 124.406 119.914 -0.063 0.000 2.407 88 V HA 0.398 4.517 4.120 -0.001 0.000 0.278 88 V C 0.024 176.118 176.094 0.000 0.000 1.037 88 V CA -0.527 61.847 62.300 0.124 0.000 0.900 88 V CB 1.400 33.343 31.823 0.201 0.000 0.983 88 V HN 0.453 nan 8.190 nan 0.000 0.459 89 L N 4.687 126.003 121.223 0.155 0.000 2.329 89 L HA 0.638 4.977 4.340 -0.001 0.000 0.279 89 L C -0.228 176.855 176.870 0.355 0.000 1.014 89 L CA -0.572 54.392 54.840 0.207 0.000 0.814 89 L CB 2.135 44.310 42.059 0.193 0.000 1.257 89 L HN 0.581 nan 8.230 nan 0.000 0.424 90 E N 2.044 122.531 120.200 0.479 0.000 2.129 90 E HA 0.319 4.668 4.350 -0.001 0.000 0.268 90 E C -1.709 175.095 176.600 0.339 0.000 0.900 90 E CA -0.462 56.182 56.400 0.406 0.000 0.755 90 E CB 1.744 31.646 29.700 0.338 0.000 1.117 90 E HN 0.369 nan 8.360 nan 0.000 0.410 91 Y N 3.882 124.292 120.300 0.182 0.000 2.364 91 Y HA 0.506 5.055 4.550 -0.001 0.000 0.340 91 Y C -1.213 174.764 175.900 0.127 0.000 0.975 91 Y CA -1.238 56.959 58.100 0.161 0.000 1.089 91 Y CB 1.060 39.629 38.460 0.183 0.000 1.192 91 Y HN 0.635 nan 8.280 nan 0.000 0.454 92 C N 5.846 124.670 119.300 -0.793 0.000 2.626 92 C HA 0.928 5.387 4.460 -0.001 0.000 0.310 92 C C -1.215 173.351 174.990 -0.707 0.000 1.191 92 C CA 0.123 58.776 59.018 -0.608 0.000 1.517 92 C CB 0.454 28.054 27.740 -0.233 0.000 2.102 92 C HN 1.065 nan 8.230 nan 0.000 0.479 93 S N 4.151 119.627 115.700 -0.373 0.000 2.536 93 S HA 0.529 4.998 4.470 -0.001 0.000 0.271 93 S C -1.517 173.075 174.600 -0.013 0.000 1.134 93 S CA -0.702 57.416 58.200 -0.137 0.000 0.897 93 S CB 1.242 64.447 63.200 0.009 0.000 1.094 93 S HN 0.956 nan 8.310 nan 0.000 0.473 94 K N 2.736 123.164 120.400 0.047 0.000 2.258 94 K HA 0.430 4.749 4.320 -0.001 0.000 0.284 94 K C -2.384 174.276 176.600 0.100 0.000 1.051 94 K CA -2.232 54.094 56.287 0.066 0.000 0.923 94 K CB 0.516 33.061 32.500 0.075 0.000 1.046 94 K HN 0.481 nan 8.250 nan 0.000 0.474 95 P HA -0.230 nan 4.420 nan 0.000 0.269 95 P C -1.182 176.165 177.300 0.078 0.000 1.153 95 P CA 0.568 63.711 63.100 0.071 0.000 0.754 95 P CB 0.090 31.823 31.700 0.055 0.000 0.758 96 N N -1.390 117.351 118.700 0.068 0.000 2.610 96 N HA -0.127 4.612 4.740 -0.001 0.000 0.271 96 N C -0.439 175.101 175.510 0.049 0.000 1.146 96 N CA 1.607 54.690 53.050 0.054 0.000 0.711 96 N CB -2.030 36.483 38.487 0.042 0.000 0.883 96 N HN 0.823 nan 8.380 nan 0.000 0.548 97 T N -2.334 112.260 114.554 0.068 0.000 2.843 97 T HA 0.750 5.099 4.350 -0.001 0.000 0.302 97 T C -0.762 173.989 174.700 0.086 0.000 1.232 97 T CA -0.995 61.143 62.100 0.062 0.000 1.009 97 T CB 2.382 71.307 68.868 0.095 0.000 1.254 97 T HN 0.217 nan 8.240 nan 0.000 0.504 98 L N 1.770 123.026 121.223 0.055 0.000 2.409 98 L HA 0.595 4.934 4.340 -0.001 0.000 0.272 98 L C -1.383 175.522 176.870 0.059 0.000 0.980 98 L CA -1.245 53.630 54.840 0.058 0.000 0.826 98 L CB 1.960 44.005 42.059 -0.023 0.000 1.268 98 L HN 0.712 nan 8.230 nan 0.000 0.407 99 L N 6.197 127.475 121.223 0.093 0.000 2.314 99 L HA 0.426 4.765 4.340 -0.001 0.000 0.275 99 L C -0.415 176.481 176.870 0.044 0.000 1.068 99 L CA -0.110 54.750 54.840 0.032 0.000 0.894 99 L CB 0.418 42.441 42.059 -0.060 0.000 1.275 99 L HN 0.423 nan 8.230 nan 0.000 0.432 100 L N 5.903 127.155 121.223 0.048 0.000 2.667 100 L HA 0.015 4.354 4.340 -0.001 0.000 0.296 100 L C -1.628 175.357 176.870 0.192 0.000 1.252 100 L CA -1.203 53.690 54.840 0.088 0.000 0.891 100 L CB -0.575 41.521 42.059 0.062 0.000 1.141 100 L HN 0.483 nan 8.230 nan 0.000 0.501 101 P HA -0.040 nan 4.420 nan 0.000 0.260 101 P C -0.899 176.440 177.300 0.065 0.000 1.172 101 P CA 0.717 63.909 63.100 0.153 0.000 0.760 101 P CB 0.190 31.969 31.700 0.131 0.000 0.773 102 H N 0.887 119.686 119.070 -0.452 0.000 3.037 102 H HA 0.392 4.947 4.556 -0.001 0.000 0.355 102 H C -0.473 174.720 175.328 -0.225 0.000 1.263 102 H CA -0.830 54.884 56.048 -0.557 0.000 1.129 102 H CB 0.868 29.667 29.762 -1.604 0.000 1.861 102 H HN 0.608 nan 8.280 nan 0.000 0.546 103 H N 0.319 119.352 119.070 -0.061 0.000 2.570 103 H HA 0.699 5.254 4.556 -0.001 0.000 0.342 103 H C -0.956 174.449 175.328 0.129 0.000 1.245 103 H CA -0.714 55.338 56.048 0.006 0.000 1.318 103 H CB 2.067 31.861 29.762 0.053 0.000 1.694 103 H HN 0.514 nan 8.280 nan 0.000 0.592 104 S N -0.525 115.435 115.700 0.433 0.000 2.549 104 S HA 0.109 4.578 4.470 -0.001 0.000 0.280 104 S C 0.138 174.896 174.600 0.264 0.000 1.109 104 S CA -0.580 57.834 58.200 0.357 0.000 0.905 104 S CB 2.007 65.368 63.200 0.268 0.000 1.081 104 S HN 0.751 nan 8.310 nan 0.000 0.477 105 D N 2.295 122.828 120.400 0.222 0.000 2.137 105 D HA -0.043 4.596 4.640 -0.001 0.000 0.193 105 D C 0.900 177.057 176.300 -0.238 0.000 0.993 105 D CA 1.890 55.901 54.000 0.019 0.000 0.846 105 D CB -0.201 40.603 40.800 0.007 0.000 0.990 105 D HN 0.604 nan 8.370 nan 0.000 0.448 106 S N -0.173 115.390 115.700 -0.228 0.000 2.671 106 S HA 0.281 4.750 4.470 -0.001 0.000 0.272 106 S C -0.286 174.285 174.600 -0.049 0.000 1.174 106 S CA -0.927 57.102 58.200 -0.285 0.000 1.004 106 S CB 0.618 63.684 63.200 -0.223 0.000 1.077 106 S HN 0.099 nan 8.310 nan 0.000 0.553 107 D N 0.731 121.161 120.400 0.050 0.000 2.304 107 D HA 0.447 5.086 4.640 -0.001 0.000 0.250 107 D C -0.803 175.500 176.300 0.005 0.000 1.107 107 D CA 0.014 54.059 54.000 0.074 0.000 0.885 107 D CB 0.608 41.487 40.800 0.132 0.000 1.192 107 D HN 0.278 nan 8.370 nan 0.000 0.436 108 L N 2.687 123.888 121.223 -0.037 0.000 2.333 108 L HA 0.348 4.687 4.340 -0.001 0.000 0.280 108 L C -0.704 176.150 176.870 -0.027 0.000 1.004 108 L CA -1.005 53.802 54.840 -0.054 0.000 0.820 108 L CB 1.805 43.765 42.059 -0.165 0.000 1.247 108 L HN 0.094 nan 8.230 nan 0.000 0.416 109 L N 5.639 126.898 121.223 0.060 0.000 2.280 109 L HA 0.550 4.889 4.340 -0.001 0.000 0.287 109 L C -0.421 176.495 176.870 0.077 0.000 1.023 109 L CA -0.383 54.506 54.840 0.083 0.000 0.819 109 L CB 1.555 43.726 42.059 0.186 0.000 1.212 109 L HN 0.322 nan 8.230 nan 0.000 0.420 110 V N 3.900 123.822 119.914 0.013 0.000 2.459 110 V HA 0.736 4.856 4.120 -0.001 0.000 0.295 110 V C -0.411 175.706 176.094 0.037 0.000 1.029 110 V CA -0.803 61.516 62.300 0.031 0.000 0.874 110 V CB 1.277 33.093 31.823 -0.011 0.000 0.985 110 V HN 0.624 nan 8.190 nan 0.000 0.438 111 L N 3.363 124.628 121.223 0.071 0.000 2.354 111 L HA 0.813 5.153 4.340 -0.001 0.000 0.264 111 L C -0.342 176.577 176.870 0.081 0.000 1.008 111 L CA -1.033 53.842 54.840 0.058 0.000 0.819 111 L CB 1.943 44.029 42.059 0.045 0.000 1.339 111 L HN 0.359 nan 8.230 nan 0.000 0.420 112 V N 2.885 122.839 119.914 0.066 0.000 2.288 112 V HA 0.226 4.345 4.120 -0.001 0.000 0.266 112 V C 0.775 176.907 176.094 0.062 0.000 1.048 112 V CA -0.015 62.331 62.300 0.076 0.000 0.842 112 V CB 0.807 32.670 31.823 0.066 0.000 1.064 112 V HN 0.667 nan 8.190 nan 0.000 0.472 113 L N 3.482 124.746 121.223 0.070 0.000 2.612 113 L HA 0.378 4.717 4.340 -0.001 0.000 0.230 113 L C 0.732 177.628 176.870 0.045 0.000 1.140 113 L CA 0.650 55.522 54.840 0.054 0.000 0.896 113 L CB 0.080 42.174 42.059 0.059 0.000 1.065 113 L HN 0.698 nan 8.230 nan 0.000 0.447 114 E N -0.800 119.430 120.200 0.050 0.000 3.969 114 E HA 0.423 4.772 4.350 -0.001 0.000 0.392 114 E C -0.395 176.235 176.600 0.051 0.000 1.040 114 E CA 0.210 56.635 56.400 0.041 0.000 0.784 114 E CB 0.155 29.874 29.700 0.032 0.000 1.278 114 E HN 0.087 nan 8.360 nan 0.000 0.515 115 G N 2.946 111.775 108.800 0.049 0.000 2.280 115 G HA2 0.118 4.077 3.960 -0.001 0.000 0.277 115 G HA3 0.118 4.077 3.960 -0.001 0.000 0.277 115 G C -1.407 173.530 174.900 0.061 0.000 1.288 115 G CA -0.161 44.973 45.100 0.057 0.000 1.075 115 G HN 0.714 nan 8.290 nan 0.000 0.480 116 Q N -0.970 118.874 119.800 0.073 0.000 2.391 116 Q HA 0.833 5.172 4.340 -0.001 0.000 0.279 116 Q C -0.777 175.282 176.000 0.098 0.000 1.028 116 Q CA -0.064 55.785 55.803 0.077 0.000 0.836 116 Q CB 1.851 30.626 28.738 0.062 0.000 1.414 116 Q HN 2.513 nan 8.270 nan 0.000 0.397 117 A N 1.880 124.762 122.820 0.103 0.000 2.581 117 A HA 0.779 5.098 4.320 -0.001 0.000 0.290 117 A C -1.831 175.825 177.584 0.121 0.000 1.119 117 A CA -0.761 51.351 52.037 0.125 0.000 0.670 117 A CB 1.453 20.547 19.000 0.157 0.000 1.280 117 A HN 0.648 nan 8.150 nan 0.000 0.425 118 I N 0.832 121.481 120.570 0.133 0.000 2.382 118 I HA 0.373 4.543 4.170 -0.001 0.000 0.286 118 I C -1.009 175.178 176.117 0.118 0.000 1.002 118 I CA -0.408 60.966 61.300 0.123 0.000 1.135 118 I CB 1.686 39.755 38.000 0.114 0.000 1.288 118 I HN 0.479 nan 8.210 nan 0.000 0.448 119 L N 8.865 130.168 121.223 0.134 0.000 2.268 119 L HA 0.453 4.792 4.340 -0.001 0.000 0.289 119 L C -0.469 176.441 176.870 0.066 0.000 1.064 119 L CA -0.198 54.720 54.840 0.129 0.000 0.824 119 L CB 1.032 43.191 42.059 0.167 0.000 1.202 119 L HN 0.234 nan 8.230 nan 0.000 0.433 120 V N 6.787 126.581 119.914 -0.201 0.000 2.439 120 V HA 0.387 4.506 4.120 -0.001 0.000 0.282 120 V C 0.116 176.067 176.094 -0.238 0.000 1.039 120 V CA -0.563 61.518 62.300 -0.365 0.000 0.913 120 V CB 1.815 33.064 31.823 -0.957 0.000 0.983 120 V HN 0.499 nan 8.190 nan 0.000 0.460 121 L N 5.997 127.184 121.223 -0.061 0.000 2.318 121 L HA 0.435 4.774 4.340 -0.001 0.000 0.277 121 L C -0.459 176.415 176.870 0.007 0.000 1.008 121 L CA -0.737 54.124 54.840 0.034 0.000 0.846 121 L CB 1.845 43.995 42.059 0.151 0.000 1.220 121 L HN 0.402 nan 8.230 nan 0.000 0.423 122 V N 3.006 122.934 119.914 0.023 0.000 2.390 122 V HA 0.062 4.181 4.120 -0.001 0.000 0.260 122 V C 0.452 176.579 176.094 0.055 0.000 1.043 122 V CA -0.220 62.114 62.300 0.056 0.000 1.047 122 V CB -0.185 31.706 31.823 0.113 0.000 1.066 122 V HN 0.707 nan 8.190 nan 0.000 0.481 123 N N 6.354 125.076 118.700 0.037 0.000 2.413 123 N HA 0.396 5.135 4.740 -0.001 0.000 0.266 123 N C -1.476 174.050 175.510 0.028 0.000 1.238 123 N CA -1.282 51.784 53.050 0.027 0.000 0.972 123 N CB 0.646 39.142 38.487 0.015 0.000 1.210 123 N HN 0.347 nan 8.380 nan 0.000 0.547 124 P HA 0.072 nan 4.420 nan 0.000 0.245 124 P C -1.193 176.115 177.300 0.013 0.000 1.212 124 P CA 0.956 64.066 63.100 0.015 0.000 0.774 124 P CB -0.034 31.667 31.700 0.003 0.000 0.999 125 D N -3.213 117.195 120.400 0.012 0.000 3.422 125 D HA 0.401 5.040 4.640 -0.001 0.000 0.277 125 D C 0.325 176.629 176.300 0.006 0.000 1.625 125 D CA -0.501 53.504 54.000 0.009 0.000 0.811 125 D CB -0.188 40.613 40.800 0.002 0.000 1.454 125 D HN 0.166 nan 8.370 nan 0.000 0.573 126 G N -0.607 108.198 108.800 0.010 0.000 2.342 126 G HA2 0.615 4.574 3.960 -0.001 0.000 0.297 126 G HA3 0.615 4.574 3.960 -0.001 0.000 0.297 126 G C -1.783 173.120 174.900 0.004 0.000 1.313 126 G CA -1.144 43.957 45.100 0.002 0.000 0.830 126 G HN 0.138 nan 8.290 nan 0.000 0.506 127 R N -0.798 119.693 120.500 -0.015 0.000 2.771 127 R HA 0.612 4.952 4.340 -0.001 0.000 0.274 127 R C -1.927 174.322 176.300 -0.085 0.000 0.987 127 R CA -0.691 55.390 56.100 -0.032 0.000 0.908 127 R CB 2.558 32.846 30.300 -0.020 0.000 1.213 127 R HN 0.442 nan 8.270 nan 0.000 0.468 128 D N 0.341 120.661 120.400 -0.134 0.000 2.389 128 D HA 0.238 4.877 4.640 -0.001 0.000 0.256 128 D C -1.049 174.991 176.300 -0.435 0.000 1.239 128 D CA -0.138 53.683 54.000 -0.299 0.000 0.925 128 D CB 1.677 42.312 40.800 -0.276 0.000 1.145 128 D HN 0.253 nan 8.370 nan 0.000 0.542 129 T N 1.722 116.044 114.554 -0.386 0.000 2.904 129 T HA 0.425 4.774 4.350 -0.001 0.000 0.290 129 T C -0.799 173.664 174.700 -0.394 0.000 1.018 129 T CA 0.028 61.968 62.100 -0.266 0.000 1.075 129 T CB 0.499 69.295 68.868 -0.120 0.000 0.986 129 T HN 0.170 nan 8.240 nan 0.000 0.523 130 Y N 0.367 120.656 120.300 -0.020 0.000 2.441 130 Y HA 0.373 4.923 4.550 -0.001 0.000 0.334 130 Y C 0.055 175.961 175.900 0.010 0.000 1.061 130 Y CA -1.063 57.035 58.100 -0.003 0.000 1.032 130 Y CB 1.652 40.109 38.460 -0.005 0.000 1.266 130 Y HN 0.407 nan 8.280 nan 0.000 0.441 131 K N 3.037 123.543 120.400 0.176 0.000 2.234 131 K HA 0.508 4.827 4.320 -0.001 0.000 0.282 131 K C -1.434 175.236 176.600 0.117 0.000 1.039 131 K CA -0.534 55.826 56.287 0.122 0.000 0.928 131 K CB 0.653 33.203 32.500 0.083 0.000 1.039 131 K HN 0.687 nan 8.250 nan 0.000 0.470 132 L N 5.504 126.784 121.223 0.095 0.000 2.356 132 L HA 0.224 4.563 4.340 -0.001 0.000 0.264 132 L C -0.436 176.471 176.870 0.062 0.000 1.029 132 L CA -0.255 54.624 54.840 0.066 0.000 0.897 132 L CB 0.974 43.069 42.059 0.061 0.000 1.256 132 L HN 0.697 nan 8.230 nan 0.000 0.444 133 D N 1.456 121.887 120.400 0.051 0.000 2.384 133 D HA 0.069 4.708 4.640 -0.001 0.000 0.244 133 D C -0.002 176.324 176.300 0.043 0.000 1.251 133 D CA -0.197 53.831 54.000 0.047 0.000 0.961 133 D CB 0.852 41.675 40.800 0.039 0.000 1.116 133 D HN 0.487 nan 8.370 nan 0.000 0.484 134 Q N -1.001 118.823 119.800 0.041 0.000 2.373 134 Q HA 0.379 4.718 4.340 -0.001 0.000 0.255 134 Q C 0.697 176.716 176.000 0.030 0.000 0.980 134 Q CA 0.341 56.168 55.803 0.039 0.000 0.882 134 Q CB 1.182 29.942 28.738 0.038 0.000 1.249 134 Q HN 0.634 nan 8.270 nan 0.000 0.438 135 G N 1.694 110.511 108.800 0.029 0.000 2.234 135 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.235 135 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.235 135 G C -0.294 174.615 174.900 0.015 0.000 0.997 135 G CA -0.010 45.102 45.100 0.020 0.000 0.623 135 G HN 0.718 nan 8.290 nan 0.000 0.514 136 D N 1.256 121.666 120.400 0.016 0.000 2.368 136 D HA 0.660 5.299 4.640 -0.001 0.000 0.240 136 D C 0.635 176.935 176.300 0.001 0.000 1.169 136 D CA 1.323 55.326 54.000 0.005 0.000 0.906 136 D CB 1.374 42.179 40.800 0.008 0.000 1.187 136 D HN 1.083 nan 8.370 nan 0.000 0.435 137 A N 1.035 123.843 122.820 -0.019 0.000 2.609 137 A HA 0.734 5.053 4.320 -0.001 0.000 0.291 137 A C -1.427 176.117 177.584 -0.066 0.000 1.096 137 A CA -0.591 51.430 52.037 -0.026 0.000 0.684 137 A CB 1.764 20.760 19.000 -0.007 0.000 1.282 137 A HN 0.453 nan 8.150 nan 0.000 0.412 138 I N 0.451 120.973 120.570 -0.081 0.000 2.753 138 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 138 I C -1.182 174.867 176.117 -0.113 0.000 1.425 138 I CA -0.400 60.819 61.300 -0.135 0.000 1.039 138 I CB 2.050 39.906 38.000 -0.240 0.000 1.349 138 I HN 0.835 nan 8.210 nan 0.000 0.430 139 K N 8.618 128.959 120.400 -0.099 0.000 2.273 139 K HA 0.397 4.716 4.320 -0.001 0.000 0.287 139 K C -0.972 175.559 176.600 -0.114 0.000 1.089 139 K CA -0.352 55.890 56.287 -0.075 0.000 0.909 139 K CB 0.243 32.722 32.500 -0.035 0.000 1.123 139 K HN 0.534 nan 8.250 nan 0.000 0.473 140 I N 4.973 125.447 120.570 -0.160 0.000 2.322 140 I HA 0.038 4.207 4.170 -0.001 0.000 0.292 140 I C 0.634 176.665 176.117 -0.145 0.000 1.060 140 I CA -0.424 60.746 61.300 -0.216 0.000 1.309 140 I CB 1.046 38.776 38.000 -0.450 0.000 1.415 140 I HN 0.564 nan 8.210 nan 0.000 0.492 141 Q N 3.609 123.361 119.800 -0.080 0.000 2.524 141 Q HA 0.341 4.681 4.340 -0.001 0.000 0.246 141 Q C 0.252 176.247 176.000 -0.008 0.000 1.063 141 Q CA -0.275 55.514 55.803 -0.023 0.000 0.945 141 Q CB 0.802 29.536 28.738 -0.008 0.000 1.292 141 Q HN 0.800 nan 8.270 nan 0.000 0.518 142 A N 0.547 123.409 122.820 0.070 0.000 2.351 142 A HA 0.505 4.824 4.320 -0.001 0.000 0.257 142 A C 0.771 178.375 177.584 0.033 0.000 1.087 142 A CA 0.259 52.347 52.037 0.084 0.000 0.798 142 A CB -0.226 18.884 19.000 0.183 0.000 1.033 142 A HN 1.007 nan 8.150 nan 0.000 0.488 143 G N 1.229 110.015 108.800 -0.023 0.000 2.273 143 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.280 143 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.280 143 G C 0.138 174.977 174.900 -0.101 0.000 1.047 143 G CA 0.538 45.523 45.100 -0.192 0.000 0.869 143 G HN 1.267 nan 8.290 nan 0.000 0.502 144 T N 1.491 116.051 114.554 0.010 0.000 2.840 144 T HA 0.570 4.920 4.350 -0.001 0.000 0.287 144 T C -2.737 172.048 174.700 0.142 0.000 0.991 144 T CA -1.115 61.014 62.100 0.049 0.000 0.964 144 T CB 2.974 71.852 68.868 0.018 0.000 0.954 144 T HN 0.090 nan 8.240 nan 0.000 0.438 145 P HA 0.476 nan 4.420 nan 0.000 0.286 145 P C -1.003 176.383 177.300 0.143 0.000 1.269 145 P CA -0.555 62.623 63.100 0.131 0.000 0.787 145 P CB 0.217 32.004 31.700 0.146 0.000 0.920 146 F N 2.194 122.028 119.950 -0.193 0.000 2.603 146 F HA 0.817 5.343 4.527 -0.001 0.000 0.317 146 F C -1.439 174.378 175.800 0.029 0.000 1.066 146 F CA -1.982 55.935 58.000 -0.138 0.000 0.941 146 F CB 1.256 40.167 39.000 -0.147 0.000 1.291 146 F HN 0.344 nan 8.300 nan 0.000 0.472 147 Y N 1.223 121.553 120.300 0.051 0.000 2.401 147 Y HA 0.725 5.274 4.550 -0.001 0.000 0.330 147 Y C -2.323 173.638 175.900 0.102 0.000 1.071 147 Y CA -1.902 56.202 58.100 0.007 0.000 1.049 147 Y CB 1.117 39.580 38.460 0.005 0.000 1.239 147 Y HN 0.754 nan 8.280 nan 0.000 0.437 148 L N 5.889 127.268 121.223 0.260 0.000 2.259 148 L HA 0.433 4.773 4.340 -0.001 0.000 0.288 148 L C -0.894 176.126 176.870 0.250 0.000 1.051 148 L CA -0.824 54.151 54.840 0.226 0.000 0.824 148 L CB 0.376 42.526 42.059 0.153 0.000 1.206 148 L HN 0.599 nan 8.230 nan 0.000 0.429 149 I N 3.746 124.461 120.570 0.242 0.000 2.396 149 I HA 0.219 4.388 4.170 -0.001 0.000 0.292 149 I C 0.568 176.792 176.117 0.177 0.000 0.999 149 I CA -0.434 60.989 61.300 0.204 0.000 1.310 149 I CB 0.923 39.035 38.000 0.186 0.000 1.404 149 I HN 0.564 nan 8.210 nan 0.000 0.496 150 N N 6.963 125.757 118.700 0.157 0.000 2.469 150 N HA 0.408 5.147 4.740 -0.001 0.000 0.253 150 N C -2.644 172.928 175.510 0.103 0.000 0.970 150 N CA -1.460 51.673 53.050 0.137 0.000 0.940 150 N CB 1.367 39.937 38.487 0.138 0.000 1.128 150 N HN 0.214 nan 8.380 nan 0.000 0.503 151 P HA 0.087 nan 4.420 nan 0.000 0.275 151 P C -0.755 176.582 177.300 0.062 0.000 1.227 151 P CA -0.201 62.944 63.100 0.074 0.000 0.781 151 P CB 0.549 32.291 31.700 0.070 0.000 0.906 152 D N 2.668 123.100 120.400 0.053 0.000 2.535 152 D HA -0.125 4.514 4.640 -0.001 0.000 0.223 152 D C 0.466 176.791 176.300 0.042 0.000 1.264 152 D CA 0.882 54.908 54.000 0.045 0.000 0.883 152 D CB 0.046 40.868 40.800 0.037 0.000 1.245 152 D HN 0.840 nan 8.370 nan 0.000 0.539 153 N N -1.239 117.483 118.700 0.037 0.000 2.805 153 N HA -0.139 4.601 4.740 -0.001 0.000 0.305 153 N C -0.617 174.911 175.510 0.030 0.000 1.177 153 N CA -0.367 52.703 53.050 0.033 0.000 0.778 153 N CB -0.641 37.865 38.487 0.033 0.000 1.767 153 N HN 0.423 nan 8.380 nan 0.000 0.282 154 N N -0.933 117.784 118.700 0.028 0.000 2.724 154 N HA 0.039 4.779 4.740 -0.001 0.000 0.226 154 N C -0.567 174.957 175.510 0.023 0.000 1.030 154 N CA 0.063 53.127 53.050 0.023 0.000 1.038 154 N CB 0.395 38.893 38.487 0.019 0.000 1.475 154 N HN 0.400 nan 8.380 nan 0.000 0.472 155 Q N 2.264 122.079 119.800 0.024 0.000 2.288 155 Q HA 0.152 4.491 4.340 -0.001 0.000 0.254 155 Q C -0.234 175.784 176.000 0.029 0.000 0.932 155 Q CA -0.367 55.449 55.803 0.023 0.000 0.902 155 Q CB 0.935 29.683 28.738 0.016 0.000 1.203 155 Q HN 0.313 nan 8.270 nan 0.000 0.415 156 N N 2.065 120.778 118.700 0.022 0.000 2.237 156 N HA 0.090 4.829 4.740 -0.001 0.000 0.261 156 N C -0.357 175.172 175.510 0.032 0.000 1.267 156 N CA -0.070 52.993 53.050 0.022 0.000 0.901 156 N CB 0.116 38.601 38.487 -0.003 0.000 0.986 156 N HN 0.340 nan 8.380 nan 0.000 0.450 157 L N -0.879 120.355 121.223 0.019 0.000 2.482 157 L HA 0.430 4.769 4.340 -0.001 0.000 0.263 157 L C -1.284 175.590 176.870 0.008 0.000 0.957 157 L CA -0.325 54.541 54.840 0.044 0.000 0.836 157 L CB 1.558 43.678 42.059 0.101 0.000 1.324 157 L HN 0.462 nan 8.230 nan 0.000 0.406 158 R N 4.982 125.512 120.500 0.050 0.000 2.502 158 R HA 0.677 5.016 4.340 -0.001 0.000 0.298 158 R C -1.509 174.862 176.300 0.118 0.000 1.018 158 R CA -0.617 55.513 56.100 0.050 0.000 0.899 158 R CB 2.125 32.443 30.300 0.030 0.000 1.181 158 R HN 0.632 nan 8.270 nan 0.000 0.444 159 I N 3.257 123.943 120.570 0.194 0.000 2.465 159 I HA 0.303 4.473 4.170 -0.001 0.000 0.291 159 I C -0.959 175.302 176.117 0.240 0.000 1.014 159 I CA -0.945 60.499 61.300 0.240 0.000 1.093 159 I CB 2.002 40.225 38.000 0.371 0.000 1.267 159 I HN 0.417 nan 8.210 nan 0.000 0.431 160 L N 7.413 128.752 121.223 0.194 0.000 2.312 160 L HA 0.442 4.781 4.340 -0.001 0.000 0.281 160 L C -0.449 176.552 176.870 0.218 0.000 1.070 160 L CA -0.001 54.965 54.840 0.209 0.000 0.805 160 L CB 0.695 42.853 42.059 0.165 0.000 1.174 160 L HN 0.480 nan 8.230 nan 0.000 0.434 161 K N 4.702 125.252 120.400 0.250 0.000 2.562 161 K HA 0.280 4.600 4.320 -0.001 0.000 0.206 161 K C -1.268 175.484 176.600 0.253 0.000 1.033 161 K CA -0.440 55.981 56.287 0.222 0.000 1.029 161 K CB 0.204 32.829 32.500 0.208 0.000 1.393 161 K HN 0.441 nan 8.250 nan 0.000 0.539 162 F N 2.453 122.460 119.950 0.095 0.000 2.472 162 F HA 0.422 4.948 4.527 -0.002 0.000 0.364 162 F C -0.066 175.803 175.800 0.113 0.000 1.090 162 F CA -0.685 57.379 58.000 0.108 0.000 1.188 162 F CB 0.506 39.562 39.000 0.094 0.000 1.105 162 F HN 0.447 nan 8.300 nan 0.000 0.536 163 A N 6.764 129.417 122.820 -0.278 0.000 2.324 163 A HA 0.732 5.051 4.320 -0.001 0.000 0.330 163 A C -0.971 176.435 177.584 -0.296 0.000 1.165 163 A CA -0.636 51.269 52.037 -0.219 0.000 0.813 163 A CB 0.606 19.536 19.000 -0.118 0.000 1.197 163 A HN 0.680 nan 8.150 nan 0.000 0.484 164 I N 2.229 122.723 120.570 -0.127 0.000 2.428 164 I HA 0.248 4.418 4.170 -0.001 0.000 0.279 164 I C 0.635 176.697 176.117 -0.092 0.000 1.040 164 I CA 0.090 61.344 61.300 -0.077 0.000 1.171 164 I CB 1.722 39.790 38.000 0.114 0.000 1.312 164 I HN 0.672 nan 8.210 nan 0.000 0.470 165 T N 2.606 117.032 114.554 -0.213 0.000 2.845 165 T HA 0.437 4.787 4.350 -0.001 0.000 0.288 165 T C 0.737 175.378 174.700 -0.100 0.000 0.980 165 T CA -0.376 61.599 62.100 -0.209 0.000 1.071 165 T CB 0.818 69.549 68.868 -0.228 0.000 0.941 165 T HN 0.418 nan 8.240 nan 0.000 0.487 166 F N 1.753 121.646 119.950 -0.095 0.000 2.480 166 F HA 0.462 4.989 4.527 -0.001 0.000 0.280 166 F C 2.523 178.289 175.800 -0.057 0.000 1.002 166 F CA -0.682 57.272 58.000 -0.078 0.000 1.325 166 F CB -0.515 38.448 39.000 -0.061 0.000 1.134 166 F HN 0.493 nan 8.300 nan 0.000 0.646 167 R N 0.805 121.239 120.500 -0.109 0.000 2.113 167 R HA 0.008 4.347 4.340 -0.001 0.000 0.231 167 R C 0.431 176.713 176.300 -0.031 0.000 1.129 167 R CA 1.679 57.753 56.100 -0.044 0.000 0.915 167 R CB -0.174 30.027 30.300 -0.165 0.000 0.837 167 R HN 0.225 nan 8.270 nan 0.000 0.430 168 R N 0.861 121.319 120.500 -0.071 0.000 2.505 168 R HA 0.273 4.612 4.340 -0.001 0.000 0.284 168 R C -2.478 173.779 176.300 -0.071 0.000 1.324 168 R CA -1.960 54.111 56.100 -0.050 0.000 1.432 168 R CB 1.621 31.894 30.300 -0.044 0.000 1.107 168 R HN 0.183 nan 8.270 nan 0.000 0.587 169 P HA -0.095 nan 4.420 nan 0.000 0.255 169 P C 0.694 177.935 177.300 -0.098 0.000 1.161 169 P CA 1.118 64.166 63.100 -0.087 0.000 0.768 169 P CB 0.407 32.068 31.700 -0.066 0.000 0.746 170 G N 1.630 110.350 108.800 -0.133 0.000 2.132 170 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.234 170 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.234 170 G C 0.042 174.878 174.900 -0.106 0.000 0.989 170 G CA -0.064 44.962 45.100 -0.123 0.000 0.676 170 G HN 0.659 nan 8.290 nan 0.000 0.522 171 T N 0.125 114.616 114.554 -0.104 0.000 2.985 171 T HA 0.535 4.885 4.350 -0.001 0.000 0.315 171 T C -0.059 174.590 174.700 -0.085 0.000 1.001 171 T CA 0.280 62.330 62.100 -0.083 0.000 1.016 171 T CB 2.099 70.931 68.868 -0.061 0.000 0.993 171 T HN 0.996 nan 8.240 nan 0.000 0.454 172 V N 3.099 122.969 119.914 -0.073 0.000 3.134 172 V HA 0.823 4.942 4.120 -0.001 0.000 0.313 172 V C -0.947 175.136 176.094 -0.019 0.000 1.069 172 V CA -0.218 62.050 62.300 -0.053 0.000 1.048 172 V CB 1.736 33.531 31.823 -0.046 0.000 1.119 172 V HN 0.764 nan 8.190 nan 0.000 0.461 173 E N 1.752 121.963 120.200 0.019 0.000 2.372 173 E HA 0.453 4.802 4.350 -0.001 0.000 0.279 173 E C -1.872 174.749 176.600 0.036 0.000 0.946 173 E CA -0.545 55.850 56.400 -0.007 0.000 0.769 173 E CB 2.028 31.752 29.700 0.041 0.000 1.230 173 E HN 0.759 nan 8.360 nan 0.000 0.442 174 D N 1.299 121.637 120.400 -0.103 0.000 2.505 174 D HA 0.358 4.997 4.640 -0.001 0.000 0.249 174 D C -0.853 175.260 176.300 -0.312 0.000 1.082 174 D CA -0.422 53.563 54.000 -0.024 0.000 0.839 174 D CB 0.996 41.883 40.800 0.144 0.000 1.317 174 D HN 0.188 nan 8.370 nan 0.000 0.497 175 F N 3.032 122.889 119.950 -0.155 0.000 2.359 175 F HA 0.321 4.847 4.527 -0.001 0.000 0.355 175 F C 0.297 176.080 175.800 -0.029 0.000 1.132 175 F CA -0.637 57.245 58.000 -0.197 0.000 1.246 175 F CB 0.019 38.479 39.000 -0.899 0.000 1.569 175 F HN 0.162 nan 8.300 nan 0.000 0.561 176 F N 2.124 122.141 119.950 0.112 0.000 2.429 176 F HA 0.128 4.654 4.527 -0.001 0.000 0.348 176 F C 1.090 176.900 175.800 0.017 0.000 1.109 176 F CA -0.199 57.841 58.000 0.067 0.000 1.232 176 F CB 0.857 39.817 39.000 -0.067 0.000 1.157 176 F HN 0.248 nan 8.300 nan 0.000 0.564 177 L N 1.214 122.486 121.223 0.082 0.000 2.408 177 L HA 0.229 4.568 4.340 -0.001 0.000 0.215 177 L C 0.708 177.520 176.870 -0.096 0.000 1.081 177 L CA 1.034 55.765 54.840 -0.181 0.000 0.840 177 L CB -0.313 41.674 42.059 -0.120 0.000 1.002 177 L HN 0.339 nan 8.230 nan 0.000 0.468 178 S N 0.330 116.034 115.700 0.006 0.000 2.439 178 S HA 0.282 4.752 4.470 -0.001 0.000 0.282 178 S C 0.435 175.008 174.600 -0.045 0.000 1.170 178 S CA -0.462 57.720 58.200 -0.030 0.000 1.054 178 S CB 0.542 63.724 63.200 -0.029 0.000 0.956 178 S HN 0.289 nan 8.310 nan 0.000 0.490 179 S N 3.423 119.092 115.700 -0.052 0.000 2.558 179 S HA 0.346 4.815 4.470 -0.001 0.000 0.287 179 S C 0.719 175.284 174.600 -0.059 0.000 1.321 179 S CA -0.451 57.722 58.200 -0.044 0.000 1.048 179 S CB 0.213 63.394 63.200 -0.033 0.000 0.844 179 S HN 0.876 nan 8.310 nan 0.000 0.512 180 T N -1.107 113.416 114.554 -0.052 0.000 2.769 180 T HA 0.432 4.782 4.350 -0.001 0.000 0.306 180 T C -0.036 174.651 174.700 -0.022 0.000 1.400 180 T CA -1.248 60.822 62.100 -0.050 0.000 1.007 180 T CB 1.064 69.876 68.868 -0.094 0.000 1.392 180 T HN 0.290 nan 8.240 nan 0.000 0.500 181 K N -0.212 120.186 120.400 -0.004 0.000 2.585 181 K HA 0.044 4.363 4.320 -0.001 0.000 0.194 181 K C 1.765 178.368 176.600 0.006 0.000 1.037 181 K CA 0.991 57.281 56.287 0.005 0.000 0.964 181 K CB -0.064 32.443 32.500 0.012 0.000 0.787 181 K HN 0.350 nan 8.250 nan 0.000 0.488 182 R N -0.577 119.925 120.500 0.004 0.000 2.013 182 R HA 0.236 4.576 4.340 -0.001 0.000 0.198 182 R C -0.444 175.850 176.300 -0.010 0.000 1.407 182 R CA 0.263 56.364 56.100 0.002 0.000 1.140 182 R CB 0.293 30.601 30.300 0.014 0.000 1.011 182 R HN -0.094 nan 8.270 nan 0.000 0.472 183 L N 2.150 123.358 121.223 -0.024 0.000 2.356 183 L HA 0.507 4.846 4.340 -0.001 0.000 0.277 183 L C -2.423 174.440 176.870 -0.011 0.000 0.996 183 L CA -2.761 52.069 54.840 -0.016 0.000 0.822 183 L CB 1.398 43.445 42.059 -0.021 0.000 1.256 183 L HN 0.059 nan 8.230 nan 0.000 0.413 184 P HA 0.148 nan 4.420 nan 0.000 0.274 184 P C -0.336 176.984 177.300 0.034 0.000 1.256 184 P CA -0.527 62.582 63.100 0.016 0.000 0.795 184 P CB 0.551 32.269 31.700 0.029 0.000 1.038 185 S N 0.462 116.174 115.700 0.019 0.000 2.552 185 S HA -0.036 4.433 4.470 -0.001 0.000 0.289 185 S C 1.219 175.872 174.600 0.089 0.000 1.304 185 S CA -0.202 57.998 58.200 -0.001 0.000 1.063 185 S CB -0.356 62.801 63.200 -0.072 0.000 0.848 185 S HN 0.451 nan 8.310 nan 0.000 0.499 186 Y N 4.616 125.011 120.300 0.158 0.000 2.165 186 Y HA -0.083 4.466 4.550 -0.002 0.000 0.286 186 Y C 1.752 177.810 175.900 0.263 0.000 1.155 186 Y CA 1.178 59.397 58.100 0.199 0.000 1.164 186 Y CB -0.896 37.744 38.460 0.300 0.000 0.978 186 Y HN 0.589 nan 8.280 nan 0.000 0.513 187 L N 0.984 122.361 121.223 0.258 0.000 2.456 187 L HA -0.219 4.120 4.340 -0.001 0.000 0.225 187 L C 2.199 179.356 176.870 0.477 0.000 1.142 187 L CA 2.191 57.279 54.840 0.415 0.000 0.796 187 L CB -0.802 41.287 42.059 0.050 0.000 0.920 187 L HN 0.687 nan 8.230 nan 0.000 0.446 188 S N -1.999 113.887 115.700 0.310 0.000 2.539 188 S HA 0.168 4.637 4.470 -0.001 0.000 0.221 188 S C 1.683 176.398 174.600 0.192 0.000 0.987 188 S CA 0.243 58.600 58.200 0.263 0.000 0.929 188 S CB 0.555 63.855 63.200 0.167 0.000 0.832 188 S HN 0.252 nan 8.310 nan 0.000 0.492 189 A N 0.627 123.508 122.820 0.101 0.000 2.235 189 A HA 0.384 4.704 4.320 -0.001 0.000 0.208 189 A C 0.544 178.051 177.584 -0.129 0.000 1.172 189 A CA -0.115 51.900 52.037 -0.037 0.000 0.786 189 A CB -0.716 18.241 19.000 -0.070 0.000 0.804 189 A HN 0.508 nan 8.150 nan 0.000 0.479 190 F N 0.897 120.944 119.950 0.163 0.000 2.290 190 F HA 0.277 4.803 4.527 -0.001 0.000 0.282 190 F C 1.484 177.332 175.800 0.080 0.000 1.251 190 F CA 0.862 58.959 58.000 0.161 0.000 1.269 190 F CB 0.137 39.308 39.000 0.285 0.000 1.455 190 F HN 0.143 nan 8.300 nan 0.000 0.501 191 S N -1.099 114.797 115.700 0.327 0.000 2.599 191 S HA 0.351 4.820 4.470 -0.001 0.000 0.294 191 S C 0.520 175.223 174.600 0.171 0.000 1.094 191 S CA -0.778 57.481 58.200 0.098 0.000 0.931 191 S CB 1.945 65.050 63.200 -0.158 0.000 1.093 191 S HN 0.658 nan 8.310 nan 0.000 0.488 192 K N 2.094 122.496 120.400 0.005 0.000 2.001 192 K HA -0.302 4.017 4.320 -0.001 0.000 0.223 192 K C 1.351 178.052 176.600 0.170 0.000 1.055 192 K CA 2.745 59.026 56.287 -0.009 0.000 0.965 192 K CB -0.931 31.476 32.500 -0.155 0.000 0.730 192 K HN 0.786 nan 8.250 nan 0.000 0.449 193 N N -0.705 118.088 118.700 0.155 0.000 2.417 193 N HA -0.145 4.595 4.740 -0.001 0.000 0.187 193 N C 1.336 177.074 175.510 0.381 0.000 1.027 193 N CA 1.295 54.483 53.050 0.229 0.000 0.891 193 N CB -0.106 38.508 38.487 0.212 0.000 0.956 193 N HN 0.151 nan 8.380 nan 0.000 0.442 194 F N 0.023 120.034 119.950 0.101 0.000 2.243 194 F HA 0.188 4.714 4.527 -0.001 0.000 0.287 194 F C 1.794 177.650 175.800 0.094 0.000 1.067 194 F CA -0.015 58.041 58.000 0.093 0.000 1.304 194 F CB -0.718 38.379 39.000 0.161 0.000 1.087 194 F HN -0.082 nan 8.300 nan 0.000 0.513 195 L N 0.841 122.301 121.223 0.395 0.000 2.127 195 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 195 L C 2.175 179.261 176.870 0.360 0.000 1.089 195 L CA 1.488 56.572 54.840 0.407 0.000 0.757 195 L CB -1.303 41.046 42.059 0.482 0.000 0.899 195 L HN 0.249 nan 8.230 nan 0.000 0.434 196 E N -0.409 119.958 120.200 0.280 0.000 2.035 196 E HA -0.283 4.066 4.350 -0.001 0.000 0.204 196 E C 1.988 178.659 176.600 0.118 0.000 1.025 196 E CA 1.720 58.240 56.400 0.200 0.000 0.835 196 E CB -0.385 29.425 29.700 0.183 0.000 0.764 196 E HN 0.505 nan 8.360 nan 0.000 0.457 197 A N 0.817 123.664 122.820 0.045 0.000 2.132 197 A HA 0.063 4.382 4.320 -0.001 0.000 0.213 197 A C 2.211 179.725 177.584 -0.118 0.000 1.154 197 A CA 0.400 52.422 52.037 -0.025 0.000 0.753 197 A CB 0.011 18.981 19.000 -0.050 0.000 0.826 197 A HN 0.085 nan 8.150 nan 0.000 0.469 198 S N -0.943 114.661 115.700 -0.160 0.000 2.400 198 S HA -0.150 4.319 4.470 -0.001 0.000 0.232 198 S C 1.194 175.400 174.600 -0.657 0.000 1.025 198 S CA 1.596 59.549 58.200 -0.411 0.000 0.993 198 S CB -0.408 62.531 63.200 -0.435 0.000 0.808 198 S HN 0.772 nan 8.310 nan 0.000 0.478 199 Y N 0.193 120.483 120.300 -0.018 0.000 2.445 199 Y HA 0.276 4.825 4.550 -0.001 0.000 0.247 199 Y C 0.520 176.416 175.900 -0.006 0.000 1.129 199 Y CA -0.645 57.447 58.100 -0.013 0.000 1.251 199 Y CB 0.049 38.504 38.460 -0.009 0.000 1.176 199 Y HN 0.092 nan 8.280 nan 0.000 0.522 200 D N 0.752 121.196 120.400 0.074 0.000 2.697 200 D HA -0.189 4.450 4.640 -0.001 0.000 0.235 200 D C -0.480 175.865 176.300 0.075 0.000 1.167 200 D CA 0.928 54.961 54.000 0.054 0.000 0.656 200 D CB -0.744 40.065 40.800 0.016 0.000 1.025 200 D HN 0.197 nan 8.370 nan 0.000 0.419 201 S N -0.484 115.278 115.700 0.102 0.000 2.794 201 S HA 0.836 5.305 4.470 -0.001 0.000 0.299 201 S C -2.754 171.900 174.600 0.089 0.000 1.179 201 S CA -0.986 57.264 58.200 0.083 0.000 0.838 201 S CB 2.255 65.502 63.200 0.077 0.000 1.206 201 S HN 0.146 nan 8.310 nan 0.000 0.523 202 P HA 0.403 nan 4.420 nan 0.000 0.307 202 P C -0.357 176.989 177.300 0.076 0.000 1.412 202 P CA -0.558 62.594 63.100 0.087 0.000 0.985 202 P CB 0.876 32.614 31.700 0.063 0.000 1.098 203 Y N 2.537 122.862 120.300 0.042 0.000 2.030 203 Y HA -0.289 4.260 4.550 -0.002 0.000 0.272 203 Y C 0.976 176.887 175.900 0.018 0.000 1.185 203 Y CA 2.070 60.192 58.100 0.037 0.000 1.120 203 Y CB -0.512 37.976 38.460 0.048 0.000 0.955 203 Y HN 0.316 nan 8.280 nan 0.000 0.495 204 D N 0.278 120.721 120.400 0.071 0.000 2.885 204 D HA 0.039 4.678 4.640 -0.001 0.000 0.234 204 D C 1.026 177.282 176.300 -0.074 0.000 1.129 204 D CA 0.652 54.652 54.000 -0.000 0.000 0.991 204 D CB -0.327 40.519 40.800 0.076 0.000 1.137 204 D HN 0.631 nan 8.370 nan 0.000 0.459 205 E N -0.436 119.658 120.200 -0.176 0.000 1.637 205 E HA -0.079 4.270 4.350 -0.001 0.000 0.219 205 E C 1.191 177.671 176.600 -0.200 0.000 1.053 205 E CA -0.025 56.291 56.400 -0.140 0.000 1.275 205 E CB -0.497 29.158 29.700 -0.075 0.000 4.322 205 E HN 0.230 nan 8.360 nan 0.000 0.847 206 I N 2.514 122.919 120.570 -0.276 0.000 2.133 206 I HA -0.215 3.954 4.170 -0.001 0.000 0.238 206 I C 2.711 178.596 176.117 -0.387 0.000 1.074 206 I CA 2.067 63.175 61.300 -0.319 0.000 1.342 206 I CB -0.458 37.354 38.000 -0.313 0.000 1.053 206 I HN 0.286 nan 8.210 nan 0.000 0.404 207 E N 1.809 121.638 120.200 -0.619 0.000 2.108 207 E HA -0.314 4.035 4.350 -0.001 0.000 0.203 207 E C 1.789 178.231 176.600 -0.263 0.000 1.022 207 E CA 2.053 58.134 56.400 -0.532 0.000 0.823 207 E CB -0.359 28.931 29.700 -0.683 0.000 0.744 207 E HN 0.562 nan 8.360 nan 0.000 0.456 208 Q N -0.355 119.309 119.800 -0.227 0.000 2.431 208 Q HA 0.028 4.367 4.340 -0.001 0.000 0.210 208 Q C 0.349 176.270 176.000 -0.133 0.000 0.958 208 Q CA 1.131 56.850 55.803 -0.141 0.000 0.957 208 Q CB 0.455 29.134 28.738 -0.099 0.000 1.007 208 Q HN 0.292 nan 8.270 nan 0.000 0.511 209 T N -0.429 114.023 114.554 -0.169 0.000 3.262 209 T HA 0.192 4.541 4.350 -0.001 0.000 0.300 209 T C 0.787 175.378 174.700 -0.180 0.000 0.959 209 T CA -0.089 61.915 62.100 -0.160 0.000 0.936 209 T CB 0.223 69.004 68.868 -0.145 0.000 1.169 209 T HN 0.270 nan 8.240 nan 0.000 0.532 210 L N -2.158 118.961 121.223 -0.174 0.000 2.753 210 L HA 0.681 5.020 4.340 -0.001 0.000 0.238 210 L C -0.393 176.416 176.870 -0.101 0.000 1.028 210 L CA 0.045 54.793 54.840 -0.153 0.000 0.966 210 L CB -0.217 41.736 42.059 -0.177 0.000 1.681 210 L HN 0.065 nan 8.230 nan 0.000 0.511 211 L N 2.794 123.962 121.223 -0.092 0.000 2.272 211 L HA 0.686 5.025 4.340 -0.001 0.000 0.289 211 L C -0.180 176.661 176.870 -0.048 0.000 1.032 211 L CA 0.304 55.114 54.840 -0.051 0.000 0.810 211 L CB 0.923 42.976 42.059 -0.010 0.000 1.205 211 L HN 0.769 nan 8.230 nan 0.000 0.422 212 Q N 3.052 122.828 119.800 -0.040 0.000 2.975 212 Q HA 0.686 5.025 4.340 -0.001 0.000 0.352 212 Q C -1.590 174.392 176.000 -0.030 0.000 0.817 212 Q CA -1.018 54.762 55.803 -0.039 0.000 0.830 212 Q CB 1.574 30.282 28.738 -0.050 0.000 1.346 212 Q HN 0.546 nan 8.270 nan 0.000 0.505 213 E N 0.076 120.258 120.200 -0.031 0.000 2.256 213 E HA 0.568 4.917 4.350 -0.001 0.000 0.268 213 E C -1.415 175.167 176.600 -0.031 0.000 0.877 213 E CA -0.855 55.530 56.400 -0.025 0.000 0.757 213 E CB 2.215 31.906 29.700 -0.015 0.000 1.183 213 E HN 0.415 nan 8.360 nan 0.000 0.418 214 E N 3.198 123.379 120.200 -0.032 0.000 2.402 214 E HA 0.034 4.383 4.350 -0.001 0.000 0.244 214 E C 0.248 176.841 176.600 -0.012 0.000 0.945 214 E CA -0.590 55.787 56.400 -0.038 0.000 0.774 214 E CB 0.769 30.427 29.700 -0.070 0.000 1.296 214 E HN 0.665 nan 8.360 nan 0.000 0.414 215 Q N 3.056 122.859 119.800 0.005 0.000 1.965 215 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 215 Q C 0.370 176.416 176.000 0.076 0.000 0.981 215 Q CA 1.266 57.091 55.803 0.036 0.000 0.834 215 Q CB -0.426 28.330 28.738 0.030 0.000 0.900 215 Q HN 0.353 nan 8.270 nan 0.000 0.426 216 E N 1.920 122.155 120.200 0.058 0.000 2.506 216 E HA 0.124 4.473 4.350 -0.001 0.000 0.210 216 E C 0.925 177.523 176.600 -0.004 0.000 1.325 216 E CA 0.465 56.913 56.400 0.081 0.000 1.273 216 E CB -0.865 28.851 29.700 0.027 0.000 1.276 216 E HN 0.519 nan 8.360 nan 0.000 0.442 217 G N -0.174 108.618 108.800 -0.013 0.000 4.008 217 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.263 217 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.263 217 G C 1.461 176.120 174.900 -0.402 0.000 0.863 217 G CA 1.156 46.151 45.100 -0.175 0.000 0.744 217 G HN 0.254 nan 8.290 nan 0.000 1.443 218 V N 0.776 120.198 119.914 -0.821 0.000 2.217 218 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 218 V C 1.599 177.358 176.094 -0.558 0.000 1.050 218 V CA 1.951 63.668 62.300 -0.972 0.000 1.007 218 V CB -0.799 30.165 31.823 -1.432 0.000 0.639 218 V HN 0.394 nan 8.190 nan 0.000 0.452 219 I N 0.161 120.426 120.570 -0.509 0.000 2.363 219 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 219 I C -0.015 176.064 176.117 -0.064 0.000 1.075 219 I CA 0.936 62.166 61.300 -0.116 0.000 1.333 219 I CB 0.612 38.668 38.000 0.093 0.000 1.415 219 I HN -0.059 nan 8.210 nan 0.000 0.502 220 V N 6.191 126.049 119.914 -0.093 0.000 3.229 220 V HA 0.567 4.686 4.120 -0.001 0.000 0.310 220 V C -0.211 175.747 176.094 -0.226 0.000 1.206 220 V CA -0.910 61.300 62.300 -0.149 0.000 1.051 220 V CB 2.390 34.138 31.823 -0.125 0.000 1.183 220 V HN 0.564 nan 8.190 nan 0.000 0.466 221 K N 2.654 122.885 120.400 -0.281 0.000 2.521 221 K HA 0.426 4.745 4.320 -0.001 0.000 0.248 221 K C 0.301 176.824 176.600 -0.129 0.000 0.978 221 K CA -0.297 55.833 56.287 -0.261 0.000 0.947 221 K CB 1.066 33.334 32.500 -0.387 0.000 1.165 221 K HN 0.665 nan 8.250 nan 0.000 0.445 222 M N 3.183 122.736 119.600 -0.080 0.000 1.768 222 M HA -0.255 4.224 4.480 -0.001 0.000 0.064 222 M C -0.847 175.424 176.300 -0.048 0.000 0.890 222 M CA 1.576 56.844 55.300 -0.054 0.000 0.196 222 M CB -0.887 31.698 32.600 -0.025 0.000 0.428 222 M HN 0.339 nan 8.290 nan 0.000 0.172 223 P HA 0.134 nan 4.420 nan 0.000 0.252 223 P C -0.544 176.746 177.300 -0.016 0.000 1.218 223 P CA 1.120 64.206 63.100 -0.023 0.000 0.807 223 P CB 0.375 32.066 31.700 -0.014 0.000 1.072 224 K N 0.000 120.391 120.400 -0.016 0.000 2.780 224 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 224 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 224 K CB 0.000 32.504 32.500 0.007 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543