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 3brm_1_A DATA FIRST_RESID 13 DATA SEQUENCE NPALQLHDWV EYYRPFAANG QSAXXXPALG KXNDSQLGIC VLEPDGTXIH DATA SEQUENCE AGDWNVSFTX QSISKVISFI AACXSRGIPY VLDRVDVEPX XXXXXXXXXX DATA SEQUENCE XXXXXXKPFN PXINAGALTI ASILPGESAY EKLEFLYSVX ETLIGKRPRI DATA SEQUENCE HEEVFRSEWE TAHRNRALAY YLKETNFLEA EVEETLEVYL KQCAXESTTE DATA SEQUENCE DIALIGLILA HDGYHPIRHE QVIPKDVAKL AKALXLTCGX YNASGKYAAF DATA SEQUENCE VGVPAKSGVS GGIXALVPPS XXXXQPFQSG CGIGIYGPAI DEYGNSLTGG DATA SEQUENCE XLLKHXAQEW ELSIF 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.497 175.510 -0.022 0.000 1.280 13 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 13 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 14 P HA -0.110 nan 4.420 nan 0.000 0.216 14 P C 1.146 178.489 177.300 0.071 0.000 1.153 14 P CA 1.911 65.060 63.100 0.081 0.000 0.858 14 P CB 0.326 31.891 31.700 -0.224 0.000 0.789 15 A N -0.705 122.101 122.820 -0.023 0.000 1.858 15 A HA -0.178 4.166 4.320 0.039 0.000 0.216 15 A C 2.263 179.809 177.584 -0.064 0.000 1.190 15 A CA 1.545 53.553 52.037 -0.048 0.000 0.617 15 A CB -1.612 17.331 19.000 -0.095 0.000 0.827 15 A HN 0.105 nan 8.150 nan 0.000 0.443 16 L N -0.903 120.267 121.223 -0.088 0.000 2.046 16 L HA -0.260 4.104 4.340 0.039 0.000 0.208 16 L C 2.953 179.724 176.870 -0.166 0.000 1.077 16 L CA 1.579 56.361 54.840 -0.096 0.000 0.747 16 L CB -0.660 41.343 42.059 -0.092 0.000 0.896 16 L HN 0.509 nan 8.230 nan 0.000 0.432 17 Q N -0.052 119.564 119.800 -0.308 0.000 2.029 17 Q HA -0.266 4.098 4.340 0.039 0.000 0.209 17 Q C 2.378 177.687 176.000 -1.151 0.000 0.999 17 Q CA 1.731 57.026 55.803 -0.847 0.000 0.857 17 Q CB -0.332 27.889 28.738 -0.862 0.000 0.926 17 Q HN 0.494 nan 8.270 nan 0.000 0.415 18 L N -0.033 120.851 121.223 -0.564 0.000 2.043 18 L HA -0.284 4.080 4.340 0.039 0.000 0.212 18 L C 2.691 179.545 176.870 -0.027 0.000 1.075 18 L CA 1.440 56.187 54.840 -0.155 0.000 0.752 18 L CB -0.888 41.228 42.059 0.095 0.000 0.891 18 L HN 0.490 nan 8.230 nan 0.000 0.432 19 H N 0.562 119.567 119.070 -0.109 0.000 2.290 19 H HA -0.197 4.382 4.556 0.039 0.000 0.298 19 H C 1.685 177.007 175.328 -0.010 0.000 1.087 19 H CA 2.147 58.178 56.048 -0.029 0.000 1.291 19 H CB 0.127 29.865 29.762 -0.040 0.000 1.369 19 H HN 0.342 nan 8.280 nan 0.000 0.492 20 D N -0.224 120.180 120.400 0.008 0.000 2.178 20 D HA -0.150 4.514 4.640 0.039 0.000 0.202 20 D C 2.207 178.589 176.300 0.135 0.000 0.974 20 D CA 0.581 54.604 54.000 0.038 0.000 0.841 20 D CB -0.430 40.380 40.800 0.016 0.000 0.953 20 D HN 0.493 nan 8.370 nan 0.000 0.478 21 W N 0.911 122.200 121.300 -0.019 0.000 2.443 21 W HA 0.012 4.695 4.660 0.039 0.000 0.296 21 W C 2.318 178.914 176.519 0.129 0.000 1.202 21 W CA -0.091 57.239 57.345 -0.024 0.000 1.312 21 W CB -1.290 28.126 29.460 -0.073 0.000 1.120 21 W HN -0.156 nan 8.180 nan 0.000 0.536 22 V N 0.640 120.728 119.914 0.290 0.000 2.255 22 V HA -0.320 3.823 4.120 0.039 0.000 0.247 22 V C 2.284 178.447 176.094 0.116 0.000 1.051 22 V CA 2.385 64.804 62.300 0.198 0.000 1.018 22 V CB -0.949 30.944 31.823 0.118 0.000 0.641 22 V HN 0.157 nan 8.190 nan 0.000 0.445 23 E N -0.753 119.450 120.200 0.005 0.000 2.065 23 E HA -0.322 4.052 4.350 0.039 0.000 0.201 23 E C 2.215 178.843 176.600 0.047 0.000 1.016 23 E CA 2.315 58.706 56.400 -0.014 0.000 0.818 23 E CB -0.308 29.349 29.700 -0.073 0.000 0.749 23 E HN 0.700 nan 8.360 nan 0.000 0.453 24 Y N -0.377 119.894 120.300 -0.048 0.000 2.145 24 Y HA -0.261 4.313 4.550 0.040 0.000 0.286 24 Y C 1.767 177.616 175.900 -0.085 0.000 1.145 24 Y CA 1.948 59.965 58.100 -0.139 0.000 1.148 24 Y CB -0.325 37.933 38.460 -0.337 0.000 0.981 24 Y HN 0.145 nan 8.280 nan 0.000 0.507 25 Y N -0.500 119.897 120.300 0.161 0.000 2.475 25 Y HA 0.038 4.611 4.550 0.039 0.000 0.289 25 Y C 2.574 178.581 175.900 0.177 0.000 1.121 25 Y CA 0.790 58.980 58.100 0.149 0.000 1.257 25 Y CB -0.562 37.949 38.460 0.084 0.000 1.026 25 Y HN -0.005 nan 8.280 nan 0.000 0.555 26 R N 0.519 121.136 120.500 0.195 0.000 2.136 26 R HA -0.229 4.135 4.340 0.039 0.000 0.242 26 R C -0.714 175.625 176.300 0.064 0.000 1.131 26 R CA 2.553 58.717 56.100 0.107 0.000 0.937 26 R CB -1.353 28.975 30.300 0.047 0.000 0.863 26 R HN 0.216 nan 8.270 nan 0.000 0.435 27 P HA -0.152 nan 4.420 nan 0.000 0.216 27 P C 0.760 177.975 177.300 -0.141 0.000 1.150 27 P CA 1.368 64.380 63.100 -0.147 0.000 0.843 27 P CB -0.162 31.349 31.700 -0.314 0.000 0.787 28 F N 0.173 120.082 119.950 -0.069 0.000 2.287 28 F HA -0.209 4.341 4.527 0.039 0.000 0.301 28 F C 2.352 178.139 175.800 -0.022 0.000 1.069 28 F CA 1.028 59.007 58.000 -0.034 0.000 1.372 28 F CB -1.433 37.573 39.000 0.009 0.000 1.056 28 F HN -0.081 nan 8.300 nan 0.000 0.523 29 A N 0.569 123.466 122.820 0.128 0.000 1.971 29 A HA -0.285 4.059 4.320 0.039 0.000 0.222 29 A C 2.482 180.080 177.584 0.024 0.000 1.182 29 A CA 2.004 54.073 52.037 0.053 0.000 0.649 29 A CB -1.362 17.646 19.000 0.014 0.000 0.818 29 A HN 0.367 nan 8.150 nan 0.000 0.458 30 A N -0.038 122.781 122.820 -0.002 0.000 2.093 30 A HA -0.270 4.074 4.320 0.039 0.000 0.222 30 A C 1.707 179.291 177.584 -0.001 0.000 1.162 30 A CA 1.872 53.898 52.037 -0.019 0.000 0.655 30 A CB -0.936 18.030 19.000 -0.056 0.000 0.805 30 A HN 0.811 nan 8.150 nan 0.000 0.461 31 N N -1.048 117.671 118.700 0.031 0.000 2.463 31 N HA 0.179 4.942 4.740 0.039 0.000 0.181 31 N C 0.982 176.510 175.510 0.031 0.000 1.078 31 N CA 0.159 53.233 53.050 0.040 0.000 0.902 31 N CB 0.150 38.688 38.487 0.085 0.000 0.970 31 N HN 0.481 nan 8.380 nan 0.000 0.451 32 G N -0.214 108.602 108.800 0.027 0.000 2.828 32 G HA2 0.514 4.498 3.960 0.039 0.000 0.244 32 G HA3 0.514 4.498 3.960 0.039 0.000 0.244 32 G C -1.100 173.802 174.900 0.003 0.000 1.365 32 G CA -0.216 44.894 45.100 0.017 0.000 1.041 32 G HN 0.019 nan 8.290 nan 0.000 0.560 33 Q N -1.021 118.778 119.800 -0.001 0.000 2.438 33 Q HA 0.390 4.754 4.340 0.039 0.000 0.272 33 Q C -0.906 175.090 176.000 -0.007 0.000 0.994 33 Q CA -0.536 55.263 55.803 -0.006 0.000 0.887 33 Q CB 1.819 30.553 28.738 -0.007 0.000 1.432 33 Q HN 0.566 nan 8.270 nan 0.000 0.392 34 S N 1.219 116.913 115.700 -0.009 0.000 2.573 34 S HA 0.405 4.898 4.470 0.039 0.000 0.277 34 S C 0.219 174.821 174.600 0.002 0.000 1.346 34 S CA 0.105 58.303 58.200 -0.004 0.000 1.034 34 S CB 0.954 64.154 63.200 -0.000 0.000 0.879 34 S HN 0.673 nan 8.310 nan 0.000 0.528 40 A N 0.183 122.998 122.820 -0.009 0.000 1.972 40 A HA -0.074 4.269 4.320 0.039 0.000 0.219 40 A C 1.942 179.517 177.584 -0.015 0.000 1.169 40 A CA 1.571 53.600 52.037 -0.012 0.000 0.635 40 A CB -0.833 18.143 19.000 -0.039 0.000 0.810 40 A HN 0.162 nan 8.150 nan 0.000 0.446 41 L N -0.458 120.755 121.223 -0.017 0.000 2.353 41 L HA -0.036 4.328 4.340 0.039 0.000 0.220 41 L C 2.390 179.271 176.870 0.018 0.000 1.133 41 L CA 1.580 56.422 54.840 0.004 0.000 0.798 41 L CB -0.530 41.535 42.059 0.011 0.000 0.922 41 L HN 0.399 nan 8.230 nan 0.000 0.445 42 G N -1.821 106.987 108.800 0.013 0.000 2.838 42 G HA2 -0.034 3.949 3.960 0.039 0.000 0.210 42 G HA3 -0.034 3.949 3.960 0.039 0.000 0.210 42 G C 0.989 175.901 174.900 0.019 0.000 1.153 42 G CA -0.248 44.860 45.100 0.014 0.000 0.778 42 G HN 0.243 nan 8.290 nan 0.000 0.539 46 D N 0.384 120.777 120.400 -0.012 0.000 2.218 46 D HA -0.052 4.611 4.640 0.039 0.000 0.204 46 D C 1.103 177.373 176.300 -0.052 0.000 0.976 46 D CA 1.885 55.864 54.000 -0.035 0.000 0.853 46 D CB 0.327 41.115 40.800 -0.020 0.000 0.939 46 D HN 0.546 nan 8.370 nan 0.000 0.481 47 S N -1.071 114.609 115.700 -0.032 0.000 2.557 47 S HA 0.151 4.645 4.470 0.039 0.000 0.223 47 S C 0.568 175.154 174.600 -0.024 0.000 0.969 47 S CA -0.518 57.667 58.200 -0.024 0.000 0.927 47 S CB -0.032 63.161 63.200 -0.011 0.000 0.806 47 S HN 0.126 nan 8.310 nan 0.000 0.489 48 Q N 1.222 120.995 119.800 -0.045 0.000 2.395 48 Q HA 0.434 4.798 4.340 0.039 0.000 0.271 48 Q C -0.797 175.151 176.000 -0.088 0.000 1.026 48 Q CA 0.401 56.186 55.803 -0.031 0.000 0.900 48 Q CB 0.630 29.370 28.738 0.003 0.000 1.266 48 Q HN 0.388 nan 8.270 nan 0.000 0.430 49 L N 0.980 122.212 121.223 0.015 0.000 2.639 49 L HA 0.600 4.963 4.340 0.039 0.000 0.264 49 L C -1.174 175.786 176.870 0.150 0.000 0.948 49 L CA -0.284 54.577 54.840 0.036 0.000 0.912 49 L CB 1.735 43.830 42.059 0.061 0.000 1.294 49 L HN 0.808 nan 8.230 nan 0.000 0.412 50 G N 3.686 112.610 108.800 0.207 0.000 2.619 50 G HA2 0.754 4.737 3.960 0.039 0.000 0.296 50 G HA3 0.754 4.737 3.960 0.039 0.000 0.296 50 G C -2.140 172.934 174.900 0.289 0.000 1.334 50 G CA -0.536 44.746 45.100 0.303 0.000 0.934 50 G HN 0.563 nan 8.290 nan 0.000 0.476 51 I N -0.560 120.204 120.570 0.323 0.000 2.827 51 I HA 0.714 4.908 4.170 0.039 0.000 0.298 51 I C -1.345 174.959 176.117 0.311 0.000 1.235 51 I CA -0.676 60.792 61.300 0.279 0.000 1.021 51 I CB 2.115 40.258 38.000 0.238 0.000 1.259 51 I HN 0.764 nan 8.210 nan 0.000 0.427 52 C N 7.027 126.487 119.300 0.267 0.000 2.686 52 C HA 0.867 5.350 4.460 0.039 0.000 0.318 52 C C -1.413 173.661 174.990 0.141 0.000 1.160 52 C CA -0.253 58.903 59.018 0.231 0.000 1.396 52 C CB 0.987 28.919 27.740 0.319 0.000 1.924 52 C HN 0.625 nan 8.230 nan 0.000 0.471 53 V N 6.102 126.067 119.914 0.085 0.000 2.540 53 V HA 0.651 4.794 4.120 0.039 0.000 0.302 53 V C -0.643 175.450 176.094 -0.002 0.000 1.035 53 V CA -0.508 61.787 62.300 -0.008 0.000 0.873 53 V CB 1.480 33.250 31.823 -0.087 0.000 0.992 53 V HN 0.778 nan 8.190 nan 0.000 0.428 54 L N 4.249 125.459 121.223 -0.021 0.000 2.362 54 L HA 0.656 5.019 4.340 0.039 0.000 0.275 54 L C -0.190 176.690 176.870 0.016 0.000 0.998 54 L CA 0.121 54.969 54.840 0.014 0.000 0.820 54 L CB 1.908 43.980 42.059 0.022 0.000 1.270 54 L HN 0.737 nan 8.230 nan 0.000 0.415 55 E N 5.234 125.468 120.200 0.057 0.000 2.222 55 E HA 0.394 4.767 4.350 0.039 0.000 0.267 55 E C -1.899 174.733 176.600 0.053 0.000 0.963 55 E CA -1.726 54.729 56.400 0.091 0.000 0.837 55 E CB 1.040 30.829 29.700 0.147 0.000 1.183 55 E HN 0.420 nan 8.360 nan 0.000 0.403 56 P HA -0.197 nan 4.420 nan 0.000 0.218 56 P C 0.577 177.881 177.300 0.007 0.000 1.148 56 P CA 1.351 64.428 63.100 -0.039 0.000 0.822 56 P CB -0.037 31.621 31.700 -0.069 0.000 0.784 57 D N -1.574 118.851 120.400 0.043 0.000 2.378 57 D HA 0.056 4.720 4.640 0.039 0.000 0.227 57 D C 1.413 177.735 176.300 0.036 0.000 1.012 57 D CA 0.782 54.812 54.000 0.049 0.000 0.905 57 D CB -1.006 39.821 40.800 0.045 0.000 0.895 57 D HN 0.266 nan 8.370 nan 0.000 0.532 58 G N -0.492 108.323 108.800 0.025 0.000 2.195 58 G HA2 -0.293 3.691 3.960 0.039 0.000 0.246 58 G HA3 -0.293 3.691 3.960 0.039 0.000 0.246 58 G C 0.594 175.508 174.900 0.024 0.000 0.984 58 G CA 0.592 45.705 45.100 0.021 0.000 0.633 58 G HN 0.845 nan 8.290 nan 0.000 0.525 62 H N 2.533 121.449 119.070 -0.256 0.000 3.008 62 H HA 0.983 5.562 4.556 0.040 0.000 0.354 62 H C -1.120 174.091 175.328 -0.196 0.000 1.252 62 H CA -0.952 54.910 56.048 -0.310 0.000 1.117 62 H CB 2.042 31.294 29.762 -0.851 0.000 1.857 62 H HN 0.880 nan 8.280 nan 0.000 0.547 63 A N 0.468 123.386 122.820 0.163 0.000 2.612 63 A HA 0.762 5.105 4.320 0.039 0.000 0.293 63 A C 0.657 178.428 177.584 0.311 0.000 1.075 63 A CA -0.154 52.010 52.037 0.211 0.000 0.680 63 A CB 0.765 19.862 19.000 0.162 0.000 1.279 63 A HN 1.881 nan 8.150 nan 0.000 0.411 64 G N 0.668 109.634 108.800 0.277 0.000 2.582 64 G HA2 -0.208 3.776 3.960 0.039 0.000 0.288 64 G HA3 -0.208 3.776 3.960 0.039 0.000 0.288 64 G C -0.260 174.853 174.900 0.355 0.000 1.247 64 G CA 0.404 45.659 45.100 0.258 0.000 0.972 64 G HN 1.047 nan 8.290 nan 0.000 0.557 65 D N 1.941 122.509 120.400 0.281 0.000 2.934 65 D HA 0.101 4.765 4.640 0.039 0.000 0.237 65 D C 1.533 177.983 176.300 0.249 0.000 1.158 65 D CA 0.369 54.511 54.000 0.236 0.000 0.971 65 D CB -0.561 40.379 40.800 0.234 0.000 1.123 65 D HN 0.620 nan 8.370 nan 0.000 0.467 66 W N 0.790 122.166 121.300 0.127 0.000 2.678 66 W HA 0.031 4.715 4.660 0.041 0.000 0.256 66 W C 0.519 177.064 176.519 0.042 0.000 1.280 66 W CA -0.010 57.400 57.345 0.107 0.000 1.345 66 W CB -0.475 29.037 29.460 0.087 0.000 1.118 66 W HN 0.031 nan 8.180 nan 0.000 0.629 67 N N 0.288 118.443 118.700 -0.909 0.000 2.171 67 N HA 0.059 4.822 4.740 0.039 0.000 0.212 67 N C -0.383 174.845 175.510 -0.470 0.000 1.184 67 N CA -0.029 52.417 53.050 -1.007 0.000 0.888 67 N CB 0.477 38.034 38.487 -1.549 0.000 1.038 67 N HN -0.225 nan 8.380 nan 0.000 0.517 68 V N 1.577 121.328 119.914 -0.272 0.000 2.557 68 V HA -0.005 4.139 4.120 0.039 0.000 0.301 68 V C 0.579 176.563 176.094 -0.183 0.000 1.026 68 V CA 0.207 62.416 62.300 -0.153 0.000 1.137 68 V CB 0.832 32.647 31.823 -0.013 0.000 0.917 68 V HN 0.210 nan 8.190 nan 0.000 0.484 69 S N 5.140 120.735 115.700 -0.175 0.000 2.572 69 S HA 0.613 5.106 4.470 0.039 0.000 0.279 69 S C -0.409 174.122 174.600 -0.116 0.000 1.341 69 S CA -0.184 57.886 58.200 -0.216 0.000 1.043 69 S CB 0.211 63.312 63.200 -0.164 0.000 0.887 69 S HN 0.637 nan 8.310 nan 0.000 0.516 70 F N -1.225 118.580 119.950 -0.243 0.000 2.741 70 F HA 0.659 5.209 4.527 0.038 0.000 0.313 70 F C 0.003 175.766 175.800 -0.060 0.000 1.153 70 F CA -1.234 56.667 58.000 -0.165 0.000 0.931 70 F CB 0.472 39.272 39.000 -0.332 0.000 1.335 70 F HN 0.524 nan 8.300 nan 0.000 0.460 74 S N 1.013 116.756 115.700 0.072 0.000 2.442 74 S HA -0.016 4.477 4.470 0.039 0.000 0.236 74 S C 1.913 176.526 174.600 0.021 0.000 1.007 74 S CA 1.018 59.251 58.200 0.054 0.000 0.965 74 S CB -0.332 62.895 63.200 0.045 0.000 0.773 74 S HN 0.351 nan 8.310 nan 0.000 0.504 75 I N 2.038 122.629 120.570 0.034 0.000 2.399 75 I HA -0.225 3.969 4.170 0.039 0.000 0.254 75 I C 2.468 178.606 176.117 0.035 0.000 1.146 75 I CA 1.327 62.647 61.300 0.034 0.000 1.412 75 I CB -0.676 37.370 38.000 0.077 0.000 1.076 75 I HN 0.368 nan 8.210 nan 0.000 0.432 76 S N 0.909 116.630 115.700 0.034 0.000 2.447 76 S HA -0.130 4.364 4.470 0.039 0.000 0.233 76 S C 1.790 176.426 174.600 0.062 0.000 1.006 76 S CA 0.557 58.777 58.200 0.033 0.000 0.957 76 S CB -0.364 62.840 63.200 0.007 0.000 0.773 76 S HN 0.462 nan 8.310 nan 0.000 0.507 77 K N 0.963 121.407 120.400 0.074 0.000 2.152 77 K HA -0.034 4.310 4.320 0.039 0.000 0.206 77 K C 1.929 178.615 176.600 0.144 0.000 1.048 77 K CA 1.339 57.702 56.287 0.127 0.000 0.933 77 K CB -0.556 32.018 32.500 0.123 0.000 0.721 77 K HN 0.291 nan 8.250 nan 0.000 0.447 78 V N 1.624 121.597 119.914 0.097 0.000 2.323 78 V HA -0.213 3.931 4.120 0.039 0.000 0.244 78 V C 2.151 178.343 176.094 0.164 0.000 1.041 78 V CA 1.326 63.696 62.300 0.118 0.000 1.025 78 V CB -0.330 31.525 31.823 0.054 0.000 0.656 78 V HN 0.224 nan 8.190 nan 0.000 0.451 79 I N -0.217 120.416 120.570 0.104 0.000 2.252 79 I HA -0.154 4.040 4.170 0.039 0.000 0.245 79 I C 2.632 178.801 176.117 0.086 0.000 1.102 79 I CA 1.389 62.733 61.300 0.074 0.000 1.385 79 I CB -1.666 36.355 38.000 0.035 0.000 1.064 79 I HN 0.231 nan 8.210 nan 0.000 0.414 80 S N 0.804 116.574 115.700 0.116 0.000 2.353 80 S HA -0.225 4.269 4.470 0.039 0.000 0.222 80 S C 2.015 176.716 174.600 0.169 0.000 1.035 80 S CA 1.576 59.858 58.200 0.137 0.000 1.025 80 S CB -0.529 62.772 63.200 0.168 0.000 0.902 80 S HN 0.440 nan 8.310 nan 0.000 0.440 81 F N 1.921 121.922 119.950 0.084 0.000 2.095 81 F HA -0.135 4.415 4.527 0.039 0.000 0.298 81 F C 1.883 177.732 175.800 0.082 0.000 1.104 81 F CA 1.473 59.524 58.000 0.086 0.000 1.232 81 F CB -0.453 38.590 39.000 0.072 0.000 0.987 81 F HN 0.185 nan 8.300 nan 0.000 0.475 82 I N 0.250 120.851 120.570 0.052 0.000 2.179 82 I HA -0.334 3.860 4.170 0.039 0.000 0.242 82 I C 2.733 178.814 176.117 -0.059 0.000 1.088 82 I CA 1.340 62.619 61.300 -0.036 0.000 1.357 82 I CB -0.975 37.064 38.000 0.065 0.000 1.051 82 I HN 0.267 nan 8.210 nan 0.000 0.409 83 A N 0.660 123.481 122.820 0.002 0.000 1.908 83 A HA -0.217 4.127 4.320 0.039 0.000 0.218 83 A C 2.523 180.225 177.584 0.195 0.000 1.181 83 A CA 2.026 54.108 52.037 0.075 0.000 0.627 83 A CB -0.907 18.108 19.000 0.023 0.000 0.818 83 A HN 0.460 nan 8.150 nan 0.000 0.445 84 A N -0.881 121.979 122.820 0.065 0.000 1.902 84 A HA -0.038 4.305 4.320 0.039 0.000 0.217 84 A C 1.642 179.184 177.584 -0.070 0.000 1.181 84 A CA 1.159 53.205 52.037 0.015 0.000 0.623 84 A CB -1.253 17.750 19.000 0.005 0.000 0.818 84 A HN 0.570 nan 8.150 nan 0.000 0.443 88 R N 2.719 123.108 120.500 -0.185 0.000 2.308 88 R HA 0.532 4.895 4.340 0.039 0.000 0.202 88 R C 1.242 177.444 176.300 -0.163 0.000 0.898 88 R CA 0.821 56.743 56.100 -0.298 0.000 1.046 88 R CB -0.178 29.877 30.300 -0.408 0.000 1.026 88 R HN 0.975 nan 8.270 nan 0.000 0.512 89 G N 1.416 110.174 108.800 -0.071 0.000 2.716 89 G HA2 -0.228 3.756 3.960 0.039 0.000 0.686 89 G HA3 -0.228 3.756 3.960 0.039 0.000 0.686 89 G C 0.779 175.696 174.900 0.028 0.000 1.337 89 G CA -0.309 44.781 45.100 -0.015 0.000 0.829 89 G HN 0.099 nan 8.290 nan 0.000 0.599 90 I N 1.630 122.214 120.570 0.023 0.000 2.118 90 I HA -0.171 4.022 4.170 0.039 0.000 0.241 90 I C 0.417 176.587 176.117 0.089 0.000 1.070 90 I CA 2.156 63.482 61.300 0.044 0.000 1.327 90 I CB -1.024 37.006 38.000 0.050 0.000 1.034 90 I HN 0.463 nan 8.210 nan 0.000 0.405 91 P HA -0.242 nan 4.420 nan 0.000 0.216 91 P C 1.632 179.012 177.300 0.134 0.000 1.153 91 P CA 1.657 64.817 63.100 0.101 0.000 0.858 91 P CB -0.134 31.620 31.700 0.090 0.000 0.789 92 Y N -0.261 120.051 120.300 0.019 0.000 2.220 92 Y HA -0.151 4.422 4.550 0.039 0.000 0.291 92 Y C 2.051 177.977 175.900 0.043 0.000 1.129 92 Y CA 1.078 59.192 58.100 0.023 0.000 1.161 92 Y CB -0.652 37.811 38.460 0.004 0.000 0.997 92 Y HN -0.302 nan 8.280 nan 0.000 0.522 93 V N 0.807 120.874 119.914 0.254 0.000 2.295 93 V HA -0.326 3.818 4.120 0.039 0.000 0.246 93 V C 2.271 178.444 176.094 0.132 0.000 1.049 93 V CA 1.993 64.401 62.300 0.180 0.000 1.024 93 V CB -0.730 31.151 31.823 0.096 0.000 0.648 93 V HN 0.441 nan 8.190 nan 0.000 0.447 94 L N -0.068 121.230 121.223 0.125 0.000 2.456 94 L HA -0.114 4.250 4.340 0.039 0.000 0.224 94 L C 1.908 178.820 176.870 0.070 0.000 1.148 94 L CA 0.809 55.717 54.840 0.113 0.000 0.825 94 L CB -0.620 41.507 42.059 0.113 0.000 0.937 94 L HN 0.353 nan 8.230 nan 0.000 0.450 95 D N 0.199 120.617 120.400 0.030 0.000 2.317 95 D HA -0.073 4.590 4.640 0.039 0.000 0.211 95 D C 2.111 178.463 176.300 0.087 0.000 0.966 95 D CA 0.884 54.893 54.000 0.016 0.000 0.876 95 D CB 0.227 40.979 40.800 -0.081 0.000 0.927 95 D HN 0.256 nan 8.370 nan 0.000 0.519 96 R N -0.860 119.696 120.500 0.093 0.000 2.344 96 R HA 0.270 4.634 4.340 0.039 0.000 0.209 96 R C -0.158 176.232 176.300 0.151 0.000 0.886 96 R CA 0.051 56.285 56.100 0.225 0.000 1.040 96 R CB 1.690 32.071 30.300 0.134 0.000 1.114 96 R HN -0.122 nan 8.270 nan 0.000 0.547 97 V N 0.713 120.688 119.914 0.101 0.000 2.789 97 V HA 0.216 4.360 4.120 0.039 0.000 0.311 97 V C -1.164 174.958 176.094 0.046 0.000 1.073 97 V CA -1.014 61.331 62.300 0.074 0.000 0.921 97 V CB 2.348 34.273 31.823 0.171 0.000 1.009 97 V HN -0.007 nan 8.190 nan 0.000 0.426 98 D N 1.815 122.210 120.400 -0.008 0.000 2.283 98 D HA 0.316 4.979 4.640 0.039 0.000 0.248 98 D C 0.748 177.048 176.300 0.000 0.000 1.072 98 D CA -0.101 53.888 54.000 -0.018 0.000 0.929 98 D CB 2.203 42.959 40.800 -0.072 0.000 1.182 98 D HN 0.327 nan 8.370 nan 0.000 0.433 99 V N -0.584 119.331 119.914 0.002 0.000 3.650 99 V HA 0.222 4.365 4.120 0.039 0.000 0.271 99 V C 0.697 176.778 176.094 -0.022 0.000 1.281 99 V CA -0.055 62.237 62.300 -0.013 0.000 1.120 99 V CB -0.393 31.437 31.823 0.012 0.000 0.856 99 V HN 0.300 nan 8.190 nan 0.000 0.443 100 E N 1.750 121.939 120.200 -0.018 0.000 2.318 100 E HA 0.429 4.803 4.350 0.039 0.000 0.265 100 E C -2.415 174.179 176.600 -0.010 0.000 1.069 100 E CA -2.064 54.327 56.400 -0.014 0.000 0.893 100 E CB 0.526 30.216 29.700 -0.017 0.000 1.076 100 E HN 0.243 nan 8.360 nan 0.000 0.414 120 P HA 0.599 nan 4.420 nan 0.000 0.270 120 P C -0.779 176.078 177.300 -0.738 0.000 1.223 120 P CA -0.282 62.261 63.100 -0.928 0.000 0.785 120 P CB 0.126 31.608 31.700 -0.362 0.000 0.923 121 F N -0.232 119.531 119.950 -0.311 0.000 2.556 121 F HA 0.325 4.877 4.527 0.041 0.000 0.327 121 F C 1.108 176.856 175.800 -0.087 0.000 1.059 121 F CA -0.774 57.133 58.000 -0.155 0.000 0.953 121 F CB 1.035 39.961 39.000 -0.123 0.000 1.227 121 F HN 0.209 nan 8.300 nan 0.000 0.478 122 N N 3.337 122.125 118.700 0.147 0.000 2.497 122 N HA 0.146 4.910 4.740 0.039 0.000 0.268 122 N C -2.603 172.940 175.510 0.055 0.000 1.171 122 N CA -1.196 51.890 53.050 0.059 0.000 0.948 122 N CB 0.998 39.511 38.487 0.043 0.000 1.069 122 N HN 0.178 nan 8.380 nan 0.000 0.460 126 N N 2.610 121.342 118.700 0.054 0.000 2.091 126 N HA -0.129 4.635 4.740 0.039 0.000 0.193 126 N C 1.762 177.156 175.510 -0.192 0.000 1.021 126 N CA 2.915 55.930 53.050 -0.057 0.000 0.862 126 N CB -0.323 38.116 38.487 -0.081 0.000 1.018 126 N HN 0.697 nan 8.380 nan 0.000 0.429 127 A N -0.018 122.671 122.820 -0.219 0.000 1.877 127 A HA 0.006 4.350 4.320 0.039 0.000 0.216 127 A C 2.377 179.913 177.584 -0.080 0.000 1.186 127 A CA 1.934 53.795 52.037 -0.294 0.000 0.620 127 A CB -1.194 17.326 19.000 -0.801 0.000 0.822 127 A HN 0.385 nan 8.150 nan 0.000 0.443 128 G N -0.890 107.929 108.800 0.032 0.000 2.408 128 G HA2 0.122 4.105 3.960 0.039 0.000 0.215 128 G HA3 0.122 4.105 3.960 0.039 0.000 0.215 128 G C 1.726 176.691 174.900 0.110 0.000 1.156 128 G CA 1.195 46.359 45.100 0.108 0.000 0.793 128 G HN 0.774 nan 8.290 nan 0.000 0.535 129 A N 0.677 123.557 122.820 0.101 0.000 1.940 129 A HA 0.017 4.360 4.320 0.039 0.000 0.219 129 A C 2.412 180.065 177.584 0.114 0.000 1.176 129 A CA 1.366 53.512 52.037 0.181 0.000 0.631 129 A CB -0.397 18.802 19.000 0.331 0.000 0.814 129 A HN 0.364 nan 8.150 nan 0.000 0.446 130 L N -1.053 120.107 121.223 -0.105 0.000 2.044 130 L HA -0.134 4.229 4.340 0.039 0.000 0.205 130 L C 2.825 179.716 176.870 0.035 0.000 1.075 130 L CA 1.674 56.440 54.840 -0.123 0.000 0.747 130 L CB -0.917 40.989 42.059 -0.254 0.000 0.903 130 L HN 0.341 nan 8.230 nan 0.000 0.435 131 T N 0.382 114.978 114.554 0.071 0.000 2.665 131 T HA -0.212 4.162 4.350 0.039 0.000 0.268 131 T C 1.934 176.725 174.700 0.153 0.000 1.035 131 T CA 1.458 63.639 62.100 0.135 0.000 1.151 131 T CB -0.178 68.790 68.868 0.167 0.000 0.862 131 T HN 0.064 nan 8.240 nan 0.000 0.438 132 I N 1.839 122.513 120.570 0.172 0.000 2.127 132 I HA -0.190 4.004 4.170 0.039 0.000 0.241 132 I C 3.003 179.221 176.117 0.169 0.000 1.075 132 I CA 1.475 62.891 61.300 0.192 0.000 1.334 132 I CB -1.779 36.369 38.000 0.247 0.000 1.040 132 I HN 0.221 nan 8.210 nan 0.000 0.405 133 A N 1.003 123.932 122.820 0.182 0.000 1.917 133 A HA -0.270 4.073 4.320 0.039 0.000 0.219 133 A C 2.509 180.169 177.584 0.126 0.000 1.182 133 A CA 2.863 55.003 52.037 0.170 0.000 0.633 133 A CB -1.025 18.118 19.000 0.238 0.000 0.819 133 A HN 0.594 nan 8.150 nan 0.000 0.448 134 S N -0.044 115.726 115.700 0.117 0.000 2.474 134 S HA -0.039 4.455 4.470 0.039 0.000 0.235 134 S C 1.566 176.223 174.600 0.094 0.000 0.997 134 S CA 1.082 59.339 58.200 0.095 0.000 0.949 134 S CB -0.645 62.607 63.200 0.086 0.000 0.766 134 S HN 0.962 nan 8.310 nan 0.000 0.517 135 I N -1.513 119.125 120.570 0.115 0.000 4.018 135 I HA 0.409 4.603 4.170 0.039 0.000 0.337 135 I C -0.024 176.124 176.117 0.052 0.000 1.327 135 I CA -0.653 60.720 61.300 0.123 0.000 1.100 135 I CB -0.170 37.971 38.000 0.235 0.000 1.025 135 I HN 0.071 nan 8.210 nan 0.000 0.396 136 L N 3.903 125.154 121.223 0.047 0.000 2.529 136 L HA 0.140 4.504 4.340 0.039 0.000 0.287 136 L C -1.889 174.918 176.870 -0.105 0.000 1.241 136 L CA -1.143 53.696 54.840 -0.002 0.000 0.857 136 L CB -0.276 41.825 42.059 0.070 0.000 1.113 136 L HN 0.087 nan 8.230 nan 0.000 0.504 137 P HA 0.357 nan 4.420 nan 0.000 0.278 137 P C -0.317 176.866 177.300 -0.195 0.000 1.238 137 P CA -0.064 62.856 63.100 -0.300 0.000 0.794 137 P CB 1.508 32.886 31.700 -0.537 0.000 0.955 138 G N 1.664 110.388 108.800 -0.125 0.000 2.306 138 G HA2 -0.031 3.953 3.960 0.039 0.000 0.340 138 G HA3 -0.031 3.953 3.960 0.039 0.000 0.340 138 G C 0.003 174.885 174.900 -0.030 0.000 1.630 138 G CA -0.591 44.469 45.100 -0.068 0.000 0.937 138 G HN 0.396 nan 8.290 nan 0.000 0.693 139 E N -0.339 119.858 120.200 -0.006 0.000 2.511 139 E HA 0.232 4.606 4.350 0.039 0.000 0.196 139 E C 1.245 177.863 176.600 0.030 0.000 1.066 139 E CA 0.857 57.263 56.400 0.011 0.000 0.871 139 E CB 0.265 29.975 29.700 0.017 0.000 0.863 139 E HN 0.846 nan 8.360 nan 0.000 0.520 140 S N -1.713 114.012 115.700 0.040 0.000 2.615 140 S HA 0.592 5.086 4.470 0.039 0.000 0.269 140 S C 0.628 175.264 174.600 0.059 0.000 1.161 140 S CA -0.476 57.763 58.200 0.063 0.000 0.817 140 S CB 1.266 64.524 63.200 0.096 0.000 1.131 140 S HN -0.054 nan 8.310 nan 0.000 0.467 141 A N 0.529 123.392 122.820 0.073 0.000 1.933 141 A HA 0.007 4.351 4.320 0.039 0.000 0.218 141 A C 1.829 179.435 177.584 0.036 0.000 1.175 141 A CA 1.906 53.977 52.037 0.055 0.000 0.628 141 A CB -1.464 17.577 19.000 0.069 0.000 0.814 141 A HN 1.146 nan 8.150 nan 0.000 0.444 142 Y N 0.742 121.022 120.300 -0.033 0.000 2.128 142 Y HA -0.247 4.326 4.550 0.039 0.000 0.284 142 Y C 2.226 178.099 175.900 -0.045 0.000 1.154 142 Y CA 2.372 60.448 58.100 -0.040 0.000 1.149 142 Y CB -0.363 38.084 38.460 -0.023 0.000 0.976 142 Y HN 0.480 nan 8.280 nan 0.000 0.505 143 E N 0.091 120.221 120.200 -0.118 0.000 2.031 143 E HA -0.223 4.151 4.350 0.039 0.000 0.193 143 E C 2.174 178.674 176.600 -0.168 0.000 0.994 143 E CA 1.557 57.848 56.400 -0.181 0.000 0.800 143 E CB -0.125 29.557 29.700 -0.030 0.000 0.752 143 E HN 0.446 nan 8.360 nan 0.000 0.447 144 K N 0.474 120.814 120.400 -0.100 0.000 2.077 144 K HA -0.220 4.124 4.320 0.039 0.000 0.213 144 K C 2.201 178.712 176.600 -0.149 0.000 1.051 144 K CA 1.408 57.655 56.287 -0.066 0.000 0.929 144 K CB -0.292 32.190 32.500 -0.030 0.000 0.715 144 K HN 0.122 nan 8.250 nan 0.000 0.451 145 L N 0.910 121.954 121.223 -0.299 0.000 2.093 145 L HA -0.170 4.193 4.340 0.039 0.000 0.208 145 L C 2.450 178.760 176.870 -0.934 0.000 1.085 145 L CA 0.949 55.405 54.840 -0.641 0.000 0.755 145 L CB -0.299 41.408 42.059 -0.586 0.000 0.904 145 L HN 0.177 nan 8.230 nan 0.000 0.435 146 E N -0.269 119.567 120.200 -0.607 0.000 2.118 146 E HA -0.258 4.116 4.350 0.039 0.000 0.195 146 E C 2.010 178.487 176.600 -0.204 0.000 0.992 146 E CA 1.344 57.510 56.400 -0.389 0.000 0.804 146 E CB -0.342 29.123 29.700 -0.392 0.000 0.741 146 E HN 0.449 nan 8.360 nan 0.000 0.458 147 F N 0.982 120.764 119.950 -0.280 0.000 2.134 147 F HA -0.217 4.333 4.527 0.038 0.000 0.299 147 F C 2.231 177.935 175.800 -0.160 0.000 1.097 147 F CA 0.837 58.730 58.000 -0.177 0.000 1.264 147 F CB -0.051 38.863 39.000 -0.143 0.000 1.001 147 F HN 0.034 nan 8.300 nan 0.000 0.479 148 L N -0.114 120.937 121.223 -0.286 0.000 2.017 148 L HA -0.239 4.125 4.340 0.039 0.000 0.208 148 L C 2.069 178.818 176.870 -0.201 0.000 1.073 148 L CA 1.899 56.562 54.840 -0.295 0.000 0.745 148 L CB -1.360 40.557 42.059 -0.237 0.000 0.894 148 L HN 0.182 nan 8.230 nan 0.000 0.432 149 Y N -0.271 119.932 120.300 -0.162 0.000 2.274 149 Y HA -0.153 4.420 4.550 0.038 0.000 0.290 149 Y C 2.998 178.797 175.900 -0.168 0.000 1.145 149 Y CA 0.873 58.885 58.100 -0.147 0.000 1.203 149 Y CB -1.709 36.675 38.460 -0.126 0.000 0.984 149 Y HN 0.474 nan 8.280 nan 0.000 0.533 150 S N -0.587 115.066 115.700 -0.078 0.000 2.383 150 S HA -0.049 4.444 4.470 0.039 0.000 0.227 150 S C 1.153 175.636 174.600 -0.195 0.000 1.026 150 S CA 0.527 58.647 58.200 -0.134 0.000 0.981 150 S CB -1.141 61.971 63.200 -0.146 0.000 0.818 150 S HN 0.024 nan 8.310 nan 0.000 0.472 154 T N 2.407 116.932 114.554 -0.049 0.000 2.665 154 T HA -0.137 4.236 4.350 0.039 0.000 0.268 154 T C 1.791 176.514 174.700 0.039 0.000 1.035 154 T CA 1.882 63.961 62.100 -0.035 0.000 1.151 154 T CB -0.214 68.623 68.868 -0.050 0.000 0.862 154 T HN 0.165 nan 8.240 nan 0.000 0.438 155 L N 0.596 121.844 121.223 0.041 0.000 1.988 155 L HA 0.064 4.428 4.340 0.039 0.000 0.207 155 L C 2.474 179.415 176.870 0.118 0.000 1.071 155 L CA 1.451 56.337 54.840 0.076 0.000 0.744 155 L CB -0.574 41.482 42.059 -0.004 0.000 0.893 155 L HN 0.360 nan 8.230 nan 0.000 0.433 156 I N -3.406 117.187 120.570 0.038 0.000 3.883 156 I HA 0.361 4.554 4.170 0.039 0.000 0.326 156 I C 1.315 177.439 176.117 0.012 0.000 1.283 156 I CA 0.618 61.932 61.300 0.023 0.000 1.161 156 I CB 0.203 38.189 38.000 -0.023 0.000 1.012 156 I HN 0.351 nan 8.210 nan 0.000 0.421 157 G N 2.250 111.049 108.800 -0.002 0.000 2.179 157 G HA2 -0.290 3.693 3.960 0.039 0.000 0.260 157 G HA3 -0.290 3.693 3.960 0.039 0.000 0.260 157 G C 0.156 175.029 174.900 -0.045 0.000 0.977 157 G CA 0.654 45.734 45.100 -0.032 0.000 0.641 157 G HN 0.757 nan 8.290 nan 0.000 0.533 158 K N -1.319 119.051 120.400 -0.051 0.000 2.522 158 K HA 0.670 5.014 4.320 0.039 0.000 0.275 158 K C -0.540 176.009 176.600 -0.084 0.000 1.006 158 K CA -1.256 54.991 56.287 -0.067 0.000 0.890 158 K CB 1.517 33.973 32.500 -0.074 0.000 1.475 158 K HN 0.102 nan 8.250 nan 0.000 0.441 159 R N 1.925 122.362 120.500 -0.105 0.000 2.316 159 R HA 0.204 4.567 4.340 0.039 0.000 0.314 159 R C -1.940 174.229 176.300 -0.219 0.000 1.069 159 R CA -1.214 54.790 56.100 -0.160 0.000 0.959 159 R CB 0.379 30.584 30.300 -0.159 0.000 0.987 159 R HN 0.498 nan 8.270 nan 0.000 0.446 160 P HA 0.151 nan 4.420 nan 0.000 0.277 160 P C -0.963 176.144 177.300 -0.322 0.000 1.240 160 P CA -0.260 62.682 63.100 -0.262 0.000 0.798 160 P CB 0.877 32.452 31.700 -0.210 0.000 0.979 161 R N 1.557 121.918 120.500 -0.232 0.000 2.308 161 R HA 0.372 4.735 4.340 0.039 0.000 0.305 161 R C 0.004 176.207 176.300 -0.162 0.000 1.053 161 R CA -0.805 55.174 56.100 -0.203 0.000 0.957 161 R CB 0.530 30.731 30.300 -0.165 0.000 1.022 161 R HN 0.423 nan 8.270 nan 0.000 0.461 162 I N 3.953 124.434 120.570 -0.148 0.000 2.312 162 I HA 0.032 4.226 4.170 0.039 0.000 0.291 162 I C 0.609 176.729 176.117 0.005 0.000 1.031 162 I CA -0.399 60.861 61.300 -0.067 0.000 1.293 162 I CB 0.592 38.532 38.000 -0.100 0.000 1.403 162 I HN 0.457 nan 8.210 nan 0.000 0.484 163 H N 7.388 126.441 119.070 -0.028 0.000 3.330 163 H HA 0.072 4.650 4.556 0.038 0.000 0.260 163 H C 1.002 176.373 175.328 0.072 0.000 1.439 163 H CA 0.311 56.365 56.048 0.010 0.000 1.540 163 H CB 0.408 30.180 29.762 0.018 0.000 1.698 163 H HN 0.483 nan 8.280 nan 0.000 0.516 164 E N 3.287 123.626 120.200 0.231 0.000 2.204 164 E HA -0.176 4.197 4.350 0.039 0.000 0.194 164 E C 1.700 178.488 176.600 0.312 0.000 0.989 164 E CA 0.410 56.963 56.400 0.256 0.000 0.824 164 E CB 0.351 30.127 29.700 0.126 0.000 0.756 164 E HN 0.790 nan 8.360 nan 0.000 0.477 165 E N 1.168 121.588 120.200 0.366 0.000 2.005 165 E HA -0.187 4.187 4.350 0.039 0.000 0.198 165 E C 2.170 178.867 176.600 0.163 0.000 1.010 165 E CA 1.857 58.426 56.400 0.282 0.000 0.825 165 E CB 0.028 29.952 29.700 0.373 0.000 0.769 165 E HN 0.000 nan 8.360 nan 0.000 0.456 166 V N 1.087 121.013 119.914 0.019 0.000 2.277 166 V HA -0.297 3.847 4.120 0.039 0.000 0.253 166 V C 2.306 178.441 176.094 0.070 0.000 1.067 166 V CA 2.328 64.578 62.300 -0.082 0.000 1.047 166 V CB -0.939 30.722 31.823 -0.271 0.000 0.649 166 V HN 0.405 nan 8.190 nan 0.000 0.447 167 F N 1.309 121.290 119.950 0.052 0.000 2.095 167 F HA -0.188 4.365 4.527 0.043 0.000 0.298 167 F C 2.507 178.379 175.800 0.121 0.000 1.104 167 F CA 2.153 60.198 58.000 0.075 0.000 1.232 167 F CB -0.294 38.737 39.000 0.052 0.000 0.987 167 F HN -0.053 nan 8.300 nan 0.000 0.475 168 R N 0.668 121.141 120.500 -0.045 0.000 2.115 168 R HA -0.068 4.296 4.340 0.039 0.000 0.230 168 R C 2.567 178.832 176.300 -0.058 0.000 1.111 168 R CA 1.472 57.509 56.100 -0.105 0.000 0.976 168 R CB -0.824 29.533 30.300 0.096 0.000 0.870 168 R HN 0.501 nan 8.270 nan 0.000 0.445 169 S N -0.475 115.206 115.700 -0.031 0.000 2.446 169 S HA 0.012 4.506 4.470 0.039 0.000 0.225 169 S C 1.548 176.112 174.600 -0.059 0.000 1.016 169 S CA 0.283 58.468 58.200 -0.026 0.000 0.943 169 S CB -0.071 63.124 63.200 -0.009 0.000 0.786 169 S HN 0.290 nan 8.310 nan 0.000 0.508 170 E N 0.672 120.827 120.200 -0.076 0.000 2.118 170 E HA -0.176 4.198 4.350 0.039 0.000 0.195 170 E C 1.649 178.181 176.600 -0.113 0.000 0.992 170 E CA 1.173 57.520 56.400 -0.089 0.000 0.804 170 E CB -0.312 29.362 29.700 -0.042 0.000 0.741 170 E HN 0.767 nan 8.360 nan 0.000 0.458 171 W N 1.829 122.859 121.300 -0.449 0.000 2.338 171 W HA -0.237 4.434 4.660 0.019 0.000 0.304 171 W C 1.431 177.814 176.519 -0.226 0.000 1.212 171 W CA 1.604 58.703 57.345 -0.410 0.000 1.264 171 W CB 0.124 29.224 29.460 -0.600 0.000 1.142 171 W HN 0.117 nan 8.180 nan 0.000 0.512 172 E N -1.133 118.991 120.200 -0.126 0.000 2.112 172 E HA -0.147 4.226 4.350 0.039 0.000 0.190 172 E C 1.759 178.181 176.600 -0.297 0.000 0.979 172 E CA 1.724 58.019 56.400 -0.174 0.000 0.814 172 E CB -0.403 29.269 29.700 -0.046 0.000 0.762 172 E HN 0.120 nan 8.360 nan 0.000 0.460 173 T N -2.070 112.305 114.554 -0.297 0.000 3.223 173 T HA 0.453 4.827 4.350 0.039 0.000 0.259 173 T C 0.822 175.227 174.700 -0.493 0.000 1.015 173 T CA -0.119 61.735 62.100 -0.410 0.000 0.908 173 T CB 0.644 69.396 68.868 -0.193 0.000 1.054 173 T HN 0.068 nan 8.240 nan 0.000 0.567 174 A N 0.508 123.043 122.820 -0.476 0.000 2.797 174 A HA 0.359 4.703 4.320 0.039 0.000 0.287 174 A C 1.129 178.580 177.584 -0.221 0.000 1.369 174 A CA -0.491 51.374 52.037 -0.287 0.000 0.968 174 A CB -0.949 17.931 19.000 -0.199 0.000 1.069 174 A HN 0.774 nan 8.150 nan 0.000 0.571 175 H N -0.325 118.696 119.070 -0.081 0.000 2.319 175 H HA -0.202 4.373 4.556 0.031 0.000 0.297 175 H C 2.366 177.668 175.328 -0.042 0.000 1.097 175 H CA 2.025 58.037 56.048 -0.060 0.000 1.285 175 H CB 0.092 29.823 29.762 -0.052 0.000 1.368 175 H HN 0.529 nan 8.280 nan 0.000 0.495 176 R N 0.701 121.243 120.500 0.071 0.000 2.080 176 R HA -0.167 4.197 4.340 0.039 0.000 0.236 176 R C 1.936 178.225 176.300 -0.017 0.000 1.137 176 R CA 1.701 57.809 56.100 0.014 0.000 0.943 176 R CB -0.027 30.266 30.300 -0.012 0.000 0.846 176 R HN 0.342 nan 8.270 nan 0.000 0.431 177 N N 0.556 119.238 118.700 -0.030 0.000 2.149 177 N HA -0.171 4.592 4.740 0.039 0.000 0.188 177 N C 1.760 177.242 175.510 -0.048 0.000 1.019 177 N CA 1.293 54.307 53.050 -0.060 0.000 0.857 177 N CB -0.248 38.220 38.487 -0.032 0.000 0.997 177 N HN 0.292 nan 8.380 nan 0.000 0.426 178 R N 0.628 121.124 120.500 -0.007 0.000 2.092 178 R HA 0.036 4.399 4.340 0.039 0.000 0.231 178 R C 2.202 178.608 176.300 0.176 0.000 1.119 178 R CA 1.048 57.186 56.100 0.063 0.000 0.970 178 R CB -0.271 30.093 30.300 0.108 0.000 0.864 178 R HN 0.184 nan 8.270 nan 0.000 0.440 179 A N 1.607 124.500 122.820 0.122 0.000 1.851 179 A HA -0.185 4.158 4.320 0.039 0.000 0.216 179 A C 2.195 179.855 177.584 0.127 0.000 1.195 179 A CA 1.338 53.450 52.037 0.125 0.000 0.622 179 A CB -0.753 18.274 19.000 0.044 0.000 0.831 179 A HN 0.179 nan 8.150 nan 0.000 0.444 180 L N -0.786 120.446 121.223 0.015 0.000 2.013 180 L HA -0.264 4.100 4.340 0.039 0.000 0.212 180 L C 3.130 180.026 176.870 0.043 0.000 1.073 180 L CA 1.335 56.155 54.840 -0.033 0.000 0.753 180 L CB -0.666 41.293 42.059 -0.166 0.000 0.890 180 L HN 0.469 nan 8.230 nan 0.000 0.432 181 A N -0.835 121.973 122.820 -0.020 0.000 1.908 181 A HA -0.246 4.097 4.320 0.039 0.000 0.218 181 A C 2.059 179.608 177.584 -0.058 0.000 1.181 181 A CA 1.632 53.623 52.037 -0.076 0.000 0.627 181 A CB -0.881 18.015 19.000 -0.174 0.000 0.818 181 A HN 0.383 nan 8.150 nan 0.000 0.445 182 Y N -2.196 118.144 120.300 0.068 0.000 2.242 182 Y HA -0.173 4.398 4.550 0.036 0.000 0.291 182 Y C 2.264 178.217 175.900 0.088 0.000 1.137 182 Y CA 1.396 59.536 58.100 0.067 0.000 1.181 182 Y CB -0.735 37.755 38.460 0.051 0.000 0.989 182 Y HN 0.507 nan 8.280 nan 0.000 0.527 183 Y N 0.341 120.736 120.300 0.158 0.000 2.081 183 Y HA -0.305 4.268 4.550 0.038 0.000 0.280 183 Y C 2.049 178.032 175.900 0.139 0.000 1.163 183 Y CA 1.779 59.951 58.100 0.119 0.000 1.135 183 Y CB -0.633 37.865 38.460 0.064 0.000 0.970 183 Y HN 0.031 nan 8.280 nan 0.000 0.498 184 L N -0.036 121.326 121.223 0.232 0.000 2.083 184 L HA -0.214 4.150 4.340 0.039 0.000 0.209 184 L C 2.488 179.426 176.870 0.114 0.000 1.083 184 L CA 1.805 56.774 54.840 0.214 0.000 0.752 184 L CB -0.553 41.630 42.059 0.207 0.000 0.899 184 L HN 0.124 nan 8.230 nan 0.000 0.433 185 K N 0.588 121.025 120.400 0.062 0.000 2.026 185 K HA -0.244 4.099 4.320 0.039 0.000 0.208 185 K C 2.031 178.640 176.600 0.014 0.000 1.048 185 K CA 1.437 57.745 56.287 0.034 0.000 0.929 185 K CB -0.065 32.449 32.500 0.024 0.000 0.713 185 K HN 0.062 nan 8.250 nan 0.000 0.439 186 E N -0.044 120.159 120.200 0.005 0.000 2.097 186 E HA -0.171 4.202 4.350 0.039 0.000 0.196 186 E C 1.270 177.812 176.600 -0.096 0.000 1.000 186 E CA 2.159 58.531 56.400 -0.047 0.000 0.804 186 E CB -0.366 29.282 29.700 -0.088 0.000 0.740 186 E HN 0.491 nan 8.360 nan 0.000 0.454 187 T N -3.011 111.468 114.554 -0.126 0.000 3.163 187 T HA 0.204 4.577 4.350 0.039 0.000 0.252 187 T C 0.034 174.648 174.700 -0.142 0.000 1.056 187 T CA 0.293 62.335 62.100 -0.097 0.000 0.947 187 T CB -0.722 68.139 68.868 -0.012 0.000 1.016 187 T HN 0.378 nan 8.240 nan 0.000 0.554 188 N N -0.446 118.177 118.700 -0.128 0.000 2.776 188 N HA -0.152 4.611 4.740 0.039 0.000 0.250 188 N C -0.526 174.789 175.510 -0.325 0.000 1.112 188 N CA 0.592 53.515 53.050 -0.212 0.000 0.733 188 N CB -1.752 36.572 38.487 -0.273 0.000 1.097 188 N HN 0.440 nan 8.380 nan 0.000 0.558 189 F N 0.258 120.214 119.950 0.009 0.000 2.653 189 F HA 0.373 4.923 4.527 0.038 0.000 0.304 189 F C 0.649 176.475 175.800 0.044 0.000 1.092 189 F CA 0.039 58.061 58.000 0.038 0.000 1.279 189 F CB 0.604 39.662 39.000 0.097 0.000 1.044 189 F HN 0.039 nan 8.300 nan 0.000 0.564 190 L N 0.460 121.776 121.223 0.155 0.000 2.307 190 L HA 0.313 4.676 4.340 0.039 0.000 0.284 190 L C 0.460 177.366 176.870 0.060 0.000 1.023 190 L CA -0.223 54.676 54.840 0.100 0.000 0.810 190 L CB 1.871 43.962 42.059 0.053 0.000 1.231 190 L HN 0.009 nan 8.230 nan 0.000 0.423 191 E N 2.255 122.498 120.200 0.071 0.000 2.437 191 E HA 0.371 4.745 4.350 0.039 0.000 0.195 191 E C -0.240 176.391 176.600 0.051 0.000 1.029 191 E CA -0.144 56.292 56.400 0.060 0.000 0.948 191 E CB 0.864 30.618 29.700 0.090 0.000 1.082 191 E HN 0.674 nan 8.360 nan 0.000 0.456 192 A N 0.002 122.848 122.820 0.043 0.000 2.533 192 A HA 0.513 4.857 4.320 0.039 0.000 0.293 192 A C -0.975 176.624 177.584 0.024 0.000 1.228 192 A CA -0.858 51.202 52.037 0.037 0.000 0.689 192 A CB 1.088 20.116 19.000 0.046 0.000 1.303 192 A HN -0.011 nan 8.150 nan 0.000 0.444 193 E N -0.233 119.983 120.200 0.026 0.000 2.318 193 E HA 0.331 4.705 4.350 0.039 0.000 0.265 193 E C 1.206 177.797 176.600 -0.016 0.000 1.069 193 E CA -0.389 56.019 56.400 0.012 0.000 0.893 193 E CB 1.443 31.165 29.700 0.037 0.000 1.076 193 E HN 0.322 nan 8.360 nan 0.000 0.414 194 V N 1.968 121.823 119.914 -0.098 0.000 2.295 194 V HA -0.235 3.909 4.120 0.039 0.000 0.246 194 V C 1.985 178.038 176.094 -0.068 0.000 1.049 194 V CA 1.670 63.842 62.300 -0.214 0.000 1.024 194 V CB -0.267 31.164 31.823 -0.653 0.000 0.648 194 V HN 0.537 nan 8.190 nan 0.000 0.447 195 E N -0.249 119.967 120.200 0.027 0.000 2.150 195 E HA -0.219 4.155 4.350 0.039 0.000 0.193 195 E C 2.152 178.911 176.600 0.264 0.000 0.985 195 E CA 1.178 57.692 56.400 0.189 0.000 0.814 195 E CB -0.165 29.679 29.700 0.241 0.000 0.752 195 E HN 0.772 nan 8.360 nan 0.000 0.466 196 E N 0.463 120.761 120.200 0.162 0.000 2.047 196 E HA -0.126 4.248 4.350 0.039 0.000 0.191 196 E C 1.722 178.412 176.600 0.150 0.000 0.987 196 E CA 1.508 57.995 56.400 0.145 0.000 0.799 196 E CB 0.100 29.858 29.700 0.095 0.000 0.752 196 E HN 0.064 nan 8.360 nan 0.000 0.449 197 T N 1.635 116.260 114.554 0.118 0.000 2.746 197 T HA -0.166 4.208 4.350 0.039 0.000 0.267 197 T C 1.759 176.580 174.700 0.200 0.000 1.039 197 T CA 1.116 63.290 62.100 0.124 0.000 1.142 197 T CB -0.258 68.647 68.868 0.062 0.000 0.866 197 T HN 0.088 nan 8.240 nan 0.000 0.444 198 L N 1.161 122.514 121.223 0.217 0.000 2.131 198 L HA 0.016 4.379 4.340 0.039 0.000 0.210 198 L C 2.409 179.600 176.870 0.535 0.000 1.092 198 L CA 1.696 56.733 54.840 0.328 0.000 0.759 198 L CB -0.640 41.563 42.059 0.239 0.000 0.903 198 L HN 0.309 nan 8.230 nan 0.000 0.435 199 E N -1.163 119.343 120.200 0.509 0.000 2.028 199 E HA -0.181 4.192 4.350 0.039 0.000 0.191 199 E C 2.118 178.880 176.600 0.270 0.000 0.988 199 E CA 1.654 58.300 56.400 0.410 0.000 0.799 199 E CB -0.027 29.782 29.700 0.181 0.000 0.755 199 E HN 0.298 nan 8.360 nan 0.000 0.447 200 V N 0.673 120.706 119.914 0.198 0.000 2.282 200 V HA -0.287 3.857 4.120 0.039 0.000 0.249 200 V C 2.209 178.416 176.094 0.188 0.000 1.057 200 V CA 2.229 64.609 62.300 0.132 0.000 1.032 200 V CB -0.800 31.085 31.823 0.103 0.000 0.645 200 V HN 0.439 nan 8.190 nan 0.000 0.447 201 Y N 0.331 120.723 120.300 0.154 0.000 2.163 201 Y HA -0.155 4.417 4.550 0.037 0.000 0.288 201 Y C 2.200 178.217 175.900 0.195 0.000 1.136 201 Y CA 1.635 59.826 58.100 0.152 0.000 1.147 201 Y CB -0.165 38.376 38.460 0.136 0.000 0.987 201 Y HN 0.121 nan 8.280 nan 0.000 0.509 202 L N -0.138 121.256 121.223 0.285 0.000 2.291 202 L HA -0.127 4.236 4.340 0.039 0.000 0.214 202 L C 2.299 179.374 176.870 0.343 0.000 1.120 202 L CA 1.151 56.163 54.840 0.288 0.000 0.799 202 L CB -0.413 41.932 42.059 0.477 0.000 0.925 202 L HN 0.158 nan 8.230 nan 0.000 0.446 203 K N 0.445 120.996 120.400 0.252 0.000 2.031 203 K HA -0.183 4.161 4.320 0.039 0.000 0.205 203 K C 2.238 178.877 176.600 0.066 0.000 1.049 203 K CA 1.211 57.544 56.287 0.077 0.000 0.939 203 K CB -0.006 32.448 32.500 -0.077 0.000 0.717 203 K HN 0.361 nan 8.250 nan 0.000 0.438 204 Q N 0.012 119.831 119.800 0.032 0.000 2.112 204 Q HA -0.241 4.123 4.340 0.039 0.000 0.206 204 Q C 2.099 178.084 176.000 -0.025 0.000 0.987 204 Q CA 1.931 57.744 55.803 0.016 0.000 0.858 204 Q CB -0.832 27.901 28.738 -0.009 0.000 0.905 204 Q HN 0.277 nan 8.270 nan 0.000 0.420 205 C N 1.120 120.358 119.300 -0.102 0.000 2.413 205 C HA 0.110 4.594 4.460 0.039 0.000 0.277 205 C C 1.828 176.826 174.990 0.013 0.000 1.265 205 C CA 0.264 59.229 59.018 -0.087 0.000 1.752 205 C CB -1.332 26.306 27.740 -0.171 0.000 1.998 205 C HN 0.683 nan 8.230 nan 0.000 0.489 209 S N -0.298 115.074 115.700 -0.546 0.000 2.672 209 S HA 0.756 5.249 4.470 0.039 0.000 0.271 209 S C -0.475 173.651 174.600 -0.790 0.000 1.171 209 S CA -0.461 57.410 58.200 -0.549 0.000 0.817 209 S CB 1.793 64.723 63.200 -0.450 0.000 1.150 209 S HN 0.580 nan 8.310 nan 0.000 0.478 210 T N -2.464 111.802 114.554 -0.480 0.000 2.841 210 T HA 0.560 4.933 4.350 0.039 0.000 0.276 210 T C 1.505 176.213 174.700 0.013 0.000 1.003 210 T CA 0.093 62.019 62.100 -0.289 0.000 0.995 210 T CB 0.529 69.266 68.868 -0.219 0.000 1.260 210 T HN 1.210 nan 8.240 nan 0.000 0.581 211 T N -2.028 112.681 114.554 0.258 0.000 2.849 211 T HA -0.151 4.223 4.350 0.039 0.000 0.270 211 T C 1.521 176.362 174.700 0.235 0.000 1.066 211 T CA 1.668 63.964 62.100 0.325 0.000 1.130 211 T CB -0.681 68.411 68.868 0.372 0.000 0.864 211 T HN 0.734 nan 8.240 nan 0.000 0.481 212 E N 1.059 121.384 120.200 0.207 0.000 2.047 212 E HA -0.162 4.212 4.350 0.039 0.000 0.191 212 E C 1.877 178.531 176.600 0.090 0.000 0.987 212 E CA 1.423 57.938 56.400 0.190 0.000 0.799 212 E CB -0.060 29.771 29.700 0.217 0.000 0.752 212 E HN 0.617 nan 8.360 nan 0.000 0.449 213 D N 0.502 120.915 120.400 0.022 0.000 2.144 213 D HA -0.142 4.522 4.640 0.039 0.000 0.200 213 D C 2.202 178.501 176.300 -0.001 0.000 0.978 213 D CA 1.292 55.282 54.000 -0.018 0.000 0.833 213 D CB -0.162 40.589 40.800 -0.082 0.000 0.961 213 D HN 0.428 nan 8.370 nan 0.000 0.470 214 I N -0.711 119.877 120.570 0.031 0.000 2.353 214 I HA -0.029 4.165 4.170 0.039 0.000 0.248 214 I C 2.524 178.674 176.117 0.054 0.000 1.119 214 I CA 0.876 62.210 61.300 0.057 0.000 1.417 214 I CB -0.404 37.669 38.000 0.121 0.000 1.078 214 I HN -0.201 nan 8.210 nan 0.000 0.421 215 A N 1.783 124.648 122.820 0.074 0.000 1.917 215 A HA -0.202 4.142 4.320 0.039 0.000 0.219 215 A C 2.305 179.898 177.584 0.015 0.000 1.182 215 A CA 2.107 54.176 52.037 0.055 0.000 0.633 215 A CB -0.964 18.087 19.000 0.084 0.000 0.819 215 A HN 0.509 nan 8.150 nan 0.000 0.448 216 L N -0.010 121.214 121.223 0.002 0.000 2.056 216 L HA -0.082 4.281 4.340 0.039 0.000 0.207 216 L C 2.260 179.074 176.870 -0.094 0.000 1.078 216 L CA 1.688 56.495 54.840 -0.055 0.000 0.749 216 L CB -0.539 41.491 42.059 -0.048 0.000 0.901 216 L HN 0.462 nan 8.230 nan 0.000 0.433 217 I N -0.805 119.731 120.570 -0.057 0.000 2.226 217 I HA -0.214 3.980 4.170 0.039 0.000 0.245 217 I C 2.515 178.612 176.117 -0.033 0.000 1.100 217 I CA 1.213 62.481 61.300 -0.053 0.000 1.374 217 I CB -1.236 36.751 38.000 -0.022 0.000 1.057 217 I HN 0.383 nan 8.210 nan 0.000 0.413 218 G N 1.255 110.048 108.800 -0.013 0.000 2.491 218 G HA2 -0.260 3.723 3.960 0.039 0.000 0.218 218 G HA3 -0.260 3.723 3.960 0.039 0.000 0.218 218 G C 1.738 176.641 174.900 0.005 0.000 1.180 218 G CA 0.618 45.716 45.100 -0.003 0.000 0.774 218 G HN 0.287 nan 8.290 nan 0.000 0.562 219 L N 0.037 121.262 121.223 0.003 0.000 2.013 219 L HA -0.115 4.249 4.340 0.039 0.000 0.212 219 L C 2.951 179.884 176.870 0.104 0.000 1.073 219 L CA 1.370 56.245 54.840 0.058 0.000 0.753 219 L CB -0.278 41.775 42.059 -0.010 0.000 0.890 219 L HN 0.280 nan 8.230 nan 0.000 0.432 220 I N -0.963 119.589 120.570 -0.031 0.000 2.226 220 I HA -0.336 3.858 4.170 0.039 0.000 0.245 220 I C 2.331 178.481 176.117 0.055 0.000 1.100 220 I CA 0.840 62.117 61.300 -0.038 0.000 1.374 220 I CB -0.226 37.671 38.000 -0.171 0.000 1.057 220 I HN 0.224 nan 8.210 nan 0.000 0.413 221 L N 0.813 122.054 121.223 0.030 0.000 2.046 221 L HA -0.164 4.200 4.340 0.039 0.000 0.208 221 L C 2.738 179.628 176.870 0.035 0.000 1.077 221 L CA 2.103 56.964 54.840 0.036 0.000 0.747 221 L CB -1.415 40.656 42.059 0.020 0.000 0.896 221 L HN 0.220 nan 8.230 nan 0.000 0.432 222 A N -1.189 121.648 122.820 0.029 0.000 1.917 222 A HA -0.260 4.084 4.320 0.039 0.000 0.219 222 A C 1.641 179.143 177.584 -0.136 0.000 1.182 222 A CA 1.867 53.875 52.037 -0.047 0.000 0.633 222 A CB -0.974 18.005 19.000 -0.036 0.000 0.819 222 A HN 0.601 nan 8.150 nan 0.000 0.448 223 H N -0.323 118.771 119.070 0.041 0.000 2.610 223 H HA 0.216 4.796 4.556 0.039 0.000 0.302 223 H C -0.439 174.948 175.328 0.099 0.000 1.063 223 H CA 0.210 56.307 56.048 0.081 0.000 1.159 223 H CB 0.004 29.856 29.762 0.150 0.000 1.427 223 H HN 0.385 nan 8.280 nan 0.000 0.553 224 D N -0.059 120.408 120.400 0.111 0.000 2.772 224 D HA -0.180 4.484 4.640 0.039 0.000 0.233 224 D C 1.459 177.836 176.300 0.129 0.000 1.143 224 D CA 1.421 55.478 54.000 0.095 0.000 0.700 224 D CB -1.344 39.498 40.800 0.069 0.000 1.076 224 D HN 0.779 nan 8.370 nan 0.000 0.430 225 G N -0.790 108.090 108.800 0.134 0.000 2.195 225 G HA2 -0.376 3.608 3.960 0.039 0.000 0.246 225 G HA3 -0.376 3.608 3.960 0.039 0.000 0.246 225 G C 0.073 175.066 174.900 0.154 0.000 0.984 225 G CA 0.253 45.422 45.100 0.115 0.000 0.633 225 G HN 0.516 nan 8.290 nan 0.000 0.525 226 Y N 2.687 123.039 120.300 0.087 0.000 2.335 226 Y HA 0.582 5.156 4.550 0.040 0.000 0.331 226 Y C 0.511 176.454 175.900 0.071 0.000 1.094 226 Y CA -0.888 57.268 58.100 0.093 0.000 1.253 226 Y CB 0.571 39.097 38.460 0.110 0.000 1.203 226 Y HN 0.242 nan 8.280 nan 0.000 0.508 227 H N 8.894 127.623 119.070 -0.569 0.000 2.761 227 H HA 0.251 4.831 4.556 0.039 0.000 0.284 227 H C -2.107 172.849 175.328 -0.619 0.000 1.105 227 H CA -2.582 53.206 56.048 -0.434 0.000 1.352 227 H CB 1.587 31.134 29.762 -0.359 0.000 1.423 227 H HN 0.538 nan 8.280 nan 0.000 0.464 228 P HA -0.029 nan 4.420 nan 0.000 0.236 228 P C 1.496 178.536 177.300 -0.434 0.000 1.177 228 P CA 0.594 63.566 63.100 -0.213 0.000 0.773 228 P CB 0.128 31.680 31.700 -0.247 0.000 0.878 229 I N -3.716 116.719 120.570 -0.225 0.000 2.810 229 I HA 0.195 4.388 4.170 0.039 0.000 0.262 229 I C 2.198 178.055 176.117 -0.433 0.000 1.131 229 I CA 0.446 61.565 61.300 -0.301 0.000 1.453 229 I CB -0.199 37.767 38.000 -0.057 0.000 1.161 229 I HN -0.362 nan 8.210 nan 0.000 0.444 230 R N 0.096 120.322 120.500 -0.457 0.000 2.152 230 R HA -0.091 4.272 4.340 0.039 0.000 0.232 230 R C -0.039 176.066 176.300 -0.326 0.000 1.117 230 R CA 1.206 57.009 56.100 -0.494 0.000 0.981 230 R CB -0.539 29.276 30.300 -0.807 0.000 0.870 230 R HN 0.565 nan 8.270 nan 0.000 0.451 231 H N 0.019 118.935 119.070 -0.256 0.000 2.756 231 H HA -0.181 4.398 4.556 0.040 0.000 0.315 231 H C -0.720 174.438 175.328 -0.282 0.000 1.210 231 H CA 0.997 56.892 56.048 -0.255 0.000 1.150 231 H CB -1.412 28.366 29.762 0.026 0.000 1.463 231 H HN 0.523 nan 8.280 nan 0.000 0.427 232 E N -0.788 119.154 120.200 -0.430 0.000 2.429 232 E HA 0.451 4.824 4.350 0.039 0.000 0.276 232 E C -0.753 175.719 176.600 -0.212 0.000 0.953 232 E CA -1.368 54.918 56.400 -0.190 0.000 0.787 232 E CB 1.499 31.140 29.700 -0.098 0.000 1.307 232 E HN 0.067 nan 8.360 nan 0.000 0.458 233 Q N 1.107 120.927 119.800 0.034 0.000 2.361 233 Q HA 0.190 4.553 4.340 0.039 0.000 0.250 233 Q C 0.172 176.199 176.000 0.045 0.000 1.023 233 Q CA -0.072 55.794 55.803 0.105 0.000 0.915 233 Q CB 1.194 30.033 28.738 0.168 0.000 1.238 233 Q HN 0.597 nan 8.270 nan 0.000 0.451 234 V N 1.735 121.670 119.914 0.034 0.000 3.263 234 V HA 0.380 4.523 4.120 0.039 0.000 0.248 234 V C 0.620 176.731 176.094 0.028 0.000 1.145 234 V CA 0.339 62.654 62.300 0.025 0.000 1.107 234 V CB -0.029 31.823 31.823 0.048 0.000 0.797 234 V HN 0.551 nan 8.190 nan 0.000 0.467 235 I N 1.921 122.518 120.570 0.045 0.000 2.465 235 I HA 0.507 4.700 4.170 0.039 0.000 0.291 235 I C -2.658 173.495 176.117 0.058 0.000 1.014 235 I CA -2.422 58.904 61.300 0.043 0.000 1.093 235 I CB 2.313 40.339 38.000 0.043 0.000 1.267 235 I HN -0.005 nan 8.210 nan 0.000 0.431 236 P HA -0.023 nan 4.420 nan 0.000 0.265 236 P C 0.440 177.777 177.300 0.062 0.000 1.187 236 P CA -0.153 62.980 63.100 0.055 0.000 0.766 236 P CB 0.666 32.391 31.700 0.041 0.000 0.820 237 K N 3.936 124.377 120.400 0.067 0.000 2.059 237 K HA -0.256 4.088 4.320 0.039 0.000 0.212 237 K C 1.101 177.737 176.600 0.059 0.000 1.050 237 K CA 2.334 58.661 56.287 0.066 0.000 0.927 237 K CB -0.449 32.087 32.500 0.059 0.000 0.714 237 K HN 0.488 nan 8.250 nan 0.000 0.447 238 D N 0.050 120.482 120.400 0.055 0.000 2.224 238 D HA -0.112 4.552 4.640 0.039 0.000 0.205 238 D C 1.963 178.307 176.300 0.073 0.000 0.965 238 D CA 0.924 54.959 54.000 0.057 0.000 0.852 238 D CB -0.061 40.769 40.800 0.049 0.000 0.947 238 D HN 0.211 nan 8.370 nan 0.000 0.494 239 V N 1.692 121.647 119.914 0.068 0.000 2.407 239 V HA -0.119 4.025 4.120 0.039 0.000 0.245 239 V C 2.872 179.037 176.094 0.118 0.000 1.041 239 V CA 1.500 63.848 62.300 0.081 0.000 1.040 239 V CB -0.502 31.341 31.823 0.033 0.000 0.671 239 V HN 0.272 nan 8.190 nan 0.000 0.455 240 A N -0.197 122.677 122.820 0.090 0.000 1.902 240 A HA -0.182 4.161 4.320 0.039 0.000 0.217 240 A C 2.308 179.939 177.584 0.080 0.000 1.181 240 A CA 1.546 53.635 52.037 0.086 0.000 0.623 240 A CB -0.358 18.685 19.000 0.071 0.000 0.818 240 A HN 0.421 nan 8.150 nan 0.000 0.443 241 K N -0.342 120.100 120.400 0.070 0.000 2.026 241 K HA -0.042 4.301 4.320 0.039 0.000 0.208 241 K C 1.997 178.639 176.600 0.069 0.000 1.048 241 K CA 0.971 57.291 56.287 0.054 0.000 0.929 241 K CB -0.691 31.837 32.500 0.046 0.000 0.713 241 K HN 0.509 nan 8.250 nan 0.000 0.439 242 L N 0.867 122.157 121.223 0.111 0.000 2.013 242 L HA -0.271 4.092 4.340 0.039 0.000 0.212 242 L C 2.492 179.444 176.870 0.137 0.000 1.073 242 L CA 1.564 56.498 54.840 0.158 0.000 0.753 242 L CB -0.523 41.701 42.059 0.274 0.000 0.890 242 L HN 0.176 nan 8.230 nan 0.000 0.432 243 A N 0.082 123.013 122.820 0.186 0.000 1.841 243 A HA -0.272 4.071 4.320 0.039 0.000 0.216 243 A C 2.188 179.780 177.584 0.014 0.000 1.199 243 A CA 2.063 54.170 52.037 0.118 0.000 0.621 243 A CB -0.549 18.550 19.000 0.164 0.000 0.835 243 A HN 0.393 nan 8.150 nan 0.000 0.445 244 K N -0.279 120.132 120.400 0.019 0.000 2.127 244 K HA -0.187 4.157 4.320 0.039 0.000 0.208 244 K C 2.251 178.837 176.600 -0.024 0.000 1.047 244 K CA 1.304 57.584 56.287 -0.011 0.000 0.927 244 K CB -0.413 32.080 32.500 -0.012 0.000 0.716 244 K HN 0.484 nan 8.250 nan 0.000 0.450 245 A N 1.682 124.494 122.820 -0.013 0.000 1.877 245 A HA -0.064 4.280 4.320 0.039 0.000 0.216 245 A C 1.386 178.947 177.584 -0.038 0.000 1.186 245 A CA 0.819 52.848 52.037 -0.013 0.000 0.620 245 A CB -0.539 18.464 19.000 0.005 0.000 0.822 245 A HN 0.116 nan 8.150 nan 0.000 0.443 249 T N -1.304 113.250 114.554 -0.000 0.000 3.044 249 T HA 0.083 4.457 4.350 0.039 0.000 0.255 249 T C 0.926 175.619 174.700 -0.011 0.000 1.073 249 T CA 1.382 63.484 62.100 0.004 0.000 1.125 249 T CB -0.028 68.839 68.868 -0.002 0.000 0.908 249 T HN 0.533 nan 8.240 nan 0.000 0.480 250 C N 0.745 120.020 119.300 -0.042 0.000 3.798 250 C HA 0.538 5.021 4.460 0.039 0.000 0.285 250 C C 1.406 176.333 174.990 -0.106 0.000 1.968 250 C CA -1.622 57.368 59.018 -0.047 0.000 1.685 250 C CB -0.744 26.971 27.740 -0.041 0.000 3.276 250 C HN 0.479 nan 8.230 nan 0.000 0.525 254 N N 0.330 119.219 118.700 0.316 0.000 2.295 254 N HA 0.425 5.189 4.740 0.039 0.000 0.221 254 N C 0.151 175.695 175.510 0.057 0.000 1.129 254 N CA 0.581 53.760 53.050 0.214 0.000 0.836 254 N CB 0.377 39.026 38.487 0.271 0.000 1.040 254 N HN 0.417 nan 8.380 nan 0.000 0.494 255 A N -0.507 122.277 122.820 -0.061 0.000 2.564 255 A HA 0.236 4.579 4.320 0.039 0.000 0.279 255 A C 1.560 179.194 177.584 0.083 0.000 1.232 255 A CA -0.282 51.645 52.037 -0.183 0.000 0.950 255 A CB 0.189 18.952 19.000 -0.394 0.000 1.138 255 A HN 0.061 nan 8.150 nan 0.000 0.526 256 S N 0.193 115.932 115.700 0.064 0.000 2.368 256 S HA -0.109 4.384 4.470 0.039 0.000 0.225 256 S C 2.094 176.749 174.600 0.091 0.000 1.030 256 S CA 1.591 59.836 58.200 0.075 0.000 0.999 256 S CB -0.369 62.845 63.200 0.023 0.000 0.844 256 S HN 0.752 nan 8.310 nan 0.000 0.459 257 G N 1.869 110.695 108.800 0.044 0.000 2.418 257 G HA2 -0.199 3.784 3.960 0.039 0.000 0.217 257 G HA3 -0.199 3.784 3.960 0.039 0.000 0.217 257 G C 1.399 176.291 174.900 -0.012 0.000 1.158 257 G CA 0.724 45.827 45.100 0.005 0.000 0.771 257 G HN 0.444 nan 8.290 nan 0.000 0.545 258 K N -0.666 119.747 120.400 0.021 0.000 2.057 258 K HA -0.066 4.277 4.320 0.039 0.000 0.207 258 K C 2.203 178.815 176.600 0.019 0.000 1.049 258 K CA 1.145 57.464 56.287 0.054 0.000 0.931 258 K CB -0.304 32.188 32.500 -0.014 0.000 0.714 258 K HN 0.414 nan 8.250 nan 0.000 0.440 259 Y N 0.836 121.142 120.300 0.010 0.000 2.114 259 Y HA -0.244 4.330 4.550 0.040 0.000 0.284 259 Y C 2.563 178.480 175.900 0.029 0.000 1.143 259 Y CA 1.443 59.556 58.100 0.021 0.000 1.135 259 Y CB -0.471 37.982 38.460 -0.011 0.000 0.980 259 Y HN 0.078 nan 8.280 nan 0.000 0.499 260 A N -0.064 122.859 122.820 0.171 0.000 1.908 260 A HA -0.211 4.132 4.320 0.039 0.000 0.218 260 A C 2.346 179.973 177.584 0.071 0.000 1.181 260 A CA 2.100 54.263 52.037 0.209 0.000 0.627 260 A CB -1.240 17.877 19.000 0.195 0.000 0.818 260 A HN 0.440 nan 8.150 nan 0.000 0.445 261 A N -2.081 120.608 122.820 -0.219 0.000 2.016 261 A HA 0.280 4.623 4.320 0.039 0.000 0.217 261 A C 1.556 178.681 177.584 -0.765 0.000 1.162 261 A CA 1.149 52.838 52.037 -0.580 0.000 0.662 261 A CB -0.358 18.140 19.000 -0.837 0.000 0.812 261 A HN 0.476 nan 8.150 nan 0.000 0.450 262 F N -2.055 117.860 119.950 -0.059 0.000 2.706 262 F HA 0.237 4.787 4.527 0.039 0.000 0.308 262 F C 1.533 177.286 175.800 -0.078 0.000 1.095 262 F CA 0.192 58.136 58.000 -0.094 0.000 1.244 262 F CB 0.632 39.532 39.000 -0.166 0.000 1.063 262 F HN 0.007 nan 8.300 nan 0.000 0.582 263 V N -1.411 118.553 119.914 0.085 0.000 3.054 263 V HA 0.455 4.599 4.120 0.039 0.000 0.227 263 V C 1.719 177.882 176.094 0.115 0.000 1.252 263 V CA 0.502 62.859 62.300 0.095 0.000 1.279 263 V CB -0.360 31.555 31.823 0.154 0.000 1.118 263 V HN 0.189 nan 8.190 nan 0.000 0.504 264 G N 0.968 109.862 108.800 0.157 0.000 2.182 264 G HA2 -0.174 3.810 3.960 0.039 0.000 0.248 264 G HA3 -0.174 3.810 3.960 0.039 0.000 0.248 264 G C -0.213 174.666 174.900 -0.035 0.000 1.042 264 G CA 0.310 45.507 45.100 0.162 0.000 0.775 264 G HN 0.559 nan 8.290 nan 0.000 0.501 265 V N 0.821 120.746 119.914 0.017 0.000 2.531 265 V HA 0.534 4.678 4.120 0.039 0.000 0.301 265 V C -1.966 174.116 176.094 -0.020 0.000 1.034 265 V CA -1.782 60.506 62.300 -0.021 0.000 0.865 265 V CB 2.345 34.185 31.823 0.028 0.000 0.995 265 V HN 0.128 nan 8.190 nan 0.000 0.424 266 P HA 0.345 nan 4.420 nan 0.000 0.264 266 P C -0.853 176.418 177.300 -0.049 0.000 1.183 266 P CA 0.322 63.393 63.100 -0.048 0.000 0.763 266 P CB 0.576 32.244 31.700 -0.053 0.000 0.807 267 A N 2.440 125.213 122.820 -0.077 0.000 2.520 267 A HA 0.698 5.042 4.320 0.039 0.000 0.298 267 A C -1.135 176.356 177.584 -0.155 0.000 1.051 267 A CA -0.583 51.385 52.037 -0.115 0.000 0.690 267 A CB 1.539 20.437 19.000 -0.171 0.000 1.281 267 A HN 0.357 nan 8.150 nan 0.000 0.402 268 K N 0.995 121.313 120.400 -0.136 0.000 2.507 268 K HA 0.626 4.970 4.320 0.039 0.000 0.252 268 K C -0.330 176.181 176.600 -0.148 0.000 0.943 268 K CA 0.082 56.276 56.287 -0.154 0.000 0.808 268 K CB 1.590 34.030 32.500 -0.101 0.000 1.142 268 K HN 0.949 nan 8.250 nan 0.000 0.426 269 S N 1.590 117.161 115.700 -0.215 0.000 2.654 269 S HA 0.844 5.337 4.470 0.039 0.000 0.283 269 S C 0.204 174.743 174.600 -0.102 0.000 1.180 269 S CA -0.608 57.500 58.200 -0.153 0.000 1.021 269 S CB 1.602 64.702 63.200 -0.167 0.000 1.018 269 S HN 0.668 nan 8.310 nan 0.000 0.532 270 G N -0.292 108.510 108.800 0.002 0.000 2.481 270 G HA2 0.505 4.489 3.960 0.039 0.000 0.315 270 G HA3 0.505 4.489 3.960 0.039 0.000 0.315 270 G C 0.230 175.195 174.900 0.109 0.000 1.231 270 G CA -0.774 44.372 45.100 0.076 0.000 0.968 270 G HN 0.832 nan 8.290 nan 0.000 0.482 271 V N 1.330 121.338 119.914 0.157 0.000 3.078 271 V HA -0.094 4.049 4.120 0.039 0.000 0.265 271 V C 2.386 178.535 176.094 0.090 0.000 1.122 271 V CA 2.504 64.888 62.300 0.141 0.000 1.141 271 V CB -0.223 31.685 31.823 0.142 0.000 0.735 271 V HN 0.806 nan 8.190 nan 0.000 0.498 272 S N -0.661 115.101 115.700 0.104 0.000 2.593 272 S HA 0.325 4.819 4.470 0.039 0.000 0.217 272 S C 1.426 176.062 174.600 0.061 0.000 0.966 272 S CA 0.538 58.807 58.200 0.114 0.000 0.914 272 S CB 0.511 63.830 63.200 0.198 0.000 0.776 272 S HN 1.349 nan 8.310 nan 0.000 0.523 273 G N -0.109 108.679 108.800 -0.019 0.000 2.148 273 G HA2 -0.032 3.952 3.960 0.039 0.000 0.203 273 G HA3 -0.032 3.952 3.960 0.039 0.000 0.203 273 G C 0.256 175.043 174.900 -0.189 0.000 0.993 273 G CA -0.450 44.560 45.100 -0.150 0.000 0.661 273 G HN 1.012 nan 8.290 nan 0.000 0.518 274 G N -0.514 108.194 108.800 -0.153 0.000 2.400 274 G HA2 0.750 4.733 3.960 0.039 0.000 0.301 274 G HA3 0.750 4.733 3.960 0.039 0.000 0.301 274 G C -0.139 174.750 174.900 -0.017 0.000 1.154 274 G CA -0.505 44.504 45.100 -0.152 0.000 0.852 274 G HN 0.590 nan 8.290 nan 0.000 0.511 278 L N -2.318 118.894 121.223 -0.018 0.000 2.582 278 L HA 0.935 5.298 4.340 0.039 0.000 0.257 278 L C -1.276 175.573 176.870 -0.036 0.000 0.974 278 L CA -0.912 53.912 54.840 -0.027 0.000 0.851 278 L CB 1.834 43.880 42.059 -0.022 0.000 1.424 278 L HN 0.634 nan 8.230 nan 0.000 0.412 279 V N 1.275 121.162 119.914 -0.045 0.000 2.443 279 V HA 0.587 4.731 4.120 0.039 0.000 0.293 279 V C -2.284 173.772 176.094 -0.062 0.000 1.021 279 V CA -1.342 60.934 62.300 -0.040 0.000 0.848 279 V CB 1.691 33.509 31.823 -0.009 0.000 0.998 279 V HN 0.722 nan 8.190 nan 0.000 0.424 280 P HA 0.275 nan 4.420 nan 0.000 0.272 280 P C -2.717 174.510 177.300 -0.123 0.000 1.223 280 P CA -1.622 61.395 63.100 -0.138 0.000 0.784 280 P CB -0.213 31.417 31.700 -0.116 0.000 0.923 281 P HA 0.051 nan 4.420 nan 0.000 0.267 281 P C -0.021 177.249 177.300 -0.049 0.000 1.205 281 P CA 0.423 63.465 63.100 -0.097 0.000 0.765 281 P CB 0.238 31.865 31.700 -0.122 0.000 0.828 288 P HA 0.192 nan 4.420 nan 0.000 0.274 288 P C -0.444 176.565 177.300 -0.485 0.000 1.256 288 P CA 0.118 62.816 63.100 -0.671 0.000 0.795 288 P CB 0.159 31.071 31.700 -1.313 0.000 1.038 289 F N -2.081 117.763 119.950 -0.176 0.000 2.866 289 F HA -0.195 4.356 4.527 0.040 0.000 0.254 289 F C 1.319 177.090 175.800 -0.048 0.000 1.009 289 F CA 0.612 58.553 58.000 -0.099 0.000 0.907 289 F CB -2.860 36.084 39.000 -0.092 0.000 0.859 289 F HN 0.294 nan 8.300 nan 0.000 0.842 290 Q N -0.592 119.237 119.800 0.049 0.000 2.119 290 Q HA -0.073 4.291 4.340 0.039 0.000 0.201 290 Q C 2.067 178.104 176.000 0.061 0.000 0.972 290 Q CA 1.668 57.492 55.803 0.035 0.000 0.847 290 Q CB -0.254 28.482 28.738 -0.004 0.000 0.903 290 Q HN 0.511 nan 8.270 nan 0.000 0.433 291 S N -0.181 115.575 115.700 0.093 0.000 2.603 291 S HA 0.309 4.802 4.470 0.039 0.000 0.220 291 S C 0.576 175.260 174.600 0.140 0.000 0.967 291 S CA 0.354 58.631 58.200 0.128 0.000 0.920 291 S CB -0.322 62.974 63.200 0.160 0.000 0.773 291 S HN 0.614 nan 8.310 nan 0.000 0.529 292 G N 0.447 109.315 108.800 0.114 0.000 2.757 292 G HA2 -0.092 3.892 3.960 0.039 0.000 0.638 292 G HA3 -0.092 3.892 3.960 0.039 0.000 0.638 292 G C -0.399 174.565 174.900 0.106 0.000 1.344 292 G CA -0.760 44.379 45.100 0.065 0.000 0.855 292 G HN 1.311 nan 8.290 nan 0.000 0.537 293 C N -1.861 117.449 119.300 0.017 0.000 3.275 293 C HA 0.930 5.413 4.460 0.039 0.000 0.345 293 C C 0.383 175.342 174.990 -0.052 0.000 1.257 293 C CA 0.193 59.179 59.018 -0.053 0.000 1.203 293 C CB 1.408 28.952 27.740 -0.327 0.000 1.492 293 C HN 2.705 nan 8.230 nan 0.000 0.484 294 G N 0.622 109.397 108.800 -0.042 0.000 2.388 294 G HA2 0.767 4.750 3.960 0.039 0.000 0.330 294 G HA3 0.767 4.750 3.960 0.039 0.000 0.330 294 G C -1.307 173.574 174.900 -0.033 0.000 1.142 294 G CA -0.713 44.374 45.100 -0.023 0.000 0.908 294 G HN 0.933 nan 8.290 nan 0.000 0.473 295 I N 0.863 121.430 120.570 -0.004 0.000 2.498 295 I HA 0.553 4.746 4.170 0.039 0.000 0.290 295 I C 0.348 176.509 176.117 0.073 0.000 1.032 295 I CA -0.726 60.590 61.300 0.027 0.000 1.073 295 I CB 2.721 40.737 38.000 0.026 0.000 1.251 295 I HN 0.592 nan 8.210 nan 0.000 0.426 296 G N 6.911 115.784 108.800 0.121 0.000 2.544 296 G HA2 0.795 4.779 3.960 0.039 0.000 0.313 296 G HA3 0.795 4.779 3.960 0.039 0.000 0.313 296 G C -0.989 174.028 174.900 0.194 0.000 1.316 296 G CA -0.313 44.888 45.100 0.168 0.000 0.944 296 G HN 0.429 nan 8.290 nan 0.000 0.489 297 I N 1.114 121.786 120.570 0.170 0.000 2.646 297 I HA 0.444 4.638 4.170 0.039 0.000 0.299 297 I C -1.455 174.741 176.117 0.130 0.000 1.036 297 I CA -1.184 60.209 61.300 0.154 0.000 1.074 297 I CB 2.767 40.822 38.000 0.093 0.000 1.258 297 I HN 0.474 nan 8.210 nan 0.000 0.430 298 Y N 3.180 123.444 120.300 -0.061 0.000 2.331 298 Y HA 0.709 5.282 4.550 0.038 0.000 0.326 298 Y C -0.496 175.324 175.900 -0.133 0.000 1.020 298 Y CA -1.067 56.886 58.100 -0.246 0.000 1.136 298 Y CB 2.002 40.282 38.460 -0.299 0.000 1.157 298 Y HN 0.514 nan 8.280 nan 0.000 0.444 299 G N 6.733 115.188 108.800 -0.576 0.000 2.618 299 G HA2 0.340 4.323 3.960 0.039 0.000 0.289 299 G HA3 0.340 4.323 3.960 0.039 0.000 0.289 299 G C -2.815 171.802 174.900 -0.471 0.000 1.493 299 G CA -1.436 43.368 45.100 -0.493 0.000 1.133 299 G HN 0.408 nan 8.290 nan 0.000 0.578 300 P HA 0.010 nan 4.420 nan 0.000 0.222 300 P C 1.272 178.484 177.300 -0.147 0.000 1.147 300 P CA 0.852 63.756 63.100 -0.327 0.000 0.790 300 P CB 0.421 31.954 31.700 -0.278 0.000 0.780 301 A N 0.496 123.241 122.820 -0.125 0.000 2.484 301 A HA 0.238 4.581 4.320 0.039 0.000 0.268 301 A C 0.125 177.690 177.584 -0.031 0.000 1.114 301 A CA 0.280 52.285 52.037 -0.054 0.000 0.780 301 A CB -0.813 18.170 19.000 -0.029 0.000 1.061 301 A HN -0.063 nan 8.150 nan 0.000 0.505 302 I N 2.937 123.503 120.570 -0.007 0.000 2.437 302 I HA 0.290 4.483 4.170 0.039 0.000 0.298 302 I C 0.317 176.458 176.117 0.040 0.000 0.984 302 I CA -1.168 60.146 61.300 0.024 0.000 1.214 302 I CB 1.606 39.624 38.000 0.029 0.000 1.365 302 I HN 0.838 nan 8.210 nan 0.000 0.469 303 D N 3.516 123.962 120.400 0.077 0.000 2.466 303 D HA 0.159 4.822 4.640 0.039 0.000 0.262 303 D C 0.703 177.032 176.300 0.048 0.000 1.177 303 D CA -0.356 53.694 54.000 0.082 0.000 1.035 303 D CB 0.537 41.428 40.800 0.152 0.000 1.105 303 D HN 0.478 nan 8.370 nan 0.000 0.551 304 E N -1.219 118.958 120.200 -0.039 0.000 2.187 304 E HA -0.250 4.124 4.350 0.039 0.000 0.199 304 E C 1.310 177.804 176.600 -0.176 0.000 1.004 304 E CA 1.529 57.828 56.400 -0.168 0.000 0.813 304 E CB -0.364 29.145 29.700 -0.318 0.000 0.736 304 E HN 0.511 nan 8.360 nan 0.000 0.468 305 Y N -1.332 118.991 120.300 0.039 0.000 2.561 305 Y HA 0.103 4.676 4.550 0.039 0.000 0.291 305 Y C 1.696 177.644 175.900 0.079 0.000 1.141 305 Y CA 0.375 58.513 58.100 0.063 0.000 1.303 305 Y CB 0.610 39.147 38.460 0.128 0.000 1.015 305 Y HN 0.134 nan 8.280 nan 0.000 0.547 306 G N -0.022 108.906 108.800 0.213 0.000 2.144 306 G HA2 -0.236 3.747 3.960 0.039 0.000 0.218 306 G HA3 -0.236 3.747 3.960 0.039 0.000 0.218 306 G C -0.400 174.670 174.900 0.282 0.000 0.988 306 G CA -0.368 44.851 45.100 0.198 0.000 0.659 306 G HN 0.277 nan 8.290 nan 0.000 0.522 307 N N 0.403 119.246 118.700 0.240 0.000 2.417 307 N HA 0.509 5.272 4.740 0.039 0.000 0.300 307 N C 0.123 175.692 175.510 0.098 0.000 1.102 307 N CA 0.022 53.160 53.050 0.146 0.000 0.886 307 N CB 1.656 40.219 38.487 0.128 0.000 1.203 307 N HN 0.190 nan 8.380 nan 0.000 0.496 308 S N 1.035 116.755 115.700 0.033 0.000 2.626 308 S HA -0.038 4.456 4.470 0.039 0.000 0.303 308 S C 1.403 176.019 174.600 0.027 0.000 1.256 308 S CA -0.309 57.887 58.200 -0.006 0.000 1.069 308 S CB -0.019 63.146 63.200 -0.059 0.000 0.807 308 S HN 0.525 nan 8.310 nan 0.000 0.500 309 L N 5.311 126.547 121.223 0.021 0.000 2.007 309 L HA -0.033 4.330 4.340 0.039 0.000 0.205 309 L C 2.707 179.573 176.870 -0.007 0.000 1.073 309 L CA 2.146 57.007 54.840 0.034 0.000 0.744 309 L CB -0.767 41.321 42.059 0.048 0.000 0.898 309 L HN 0.958 nan 8.230 nan 0.000 0.435 310 T N -3.285 111.266 114.554 -0.005 0.000 2.812 310 T HA -0.033 4.340 4.350 0.039 0.000 0.264 310 T C 1.920 176.586 174.700 -0.057 0.000 1.042 310 T CA 0.676 62.772 62.100 -0.007 0.000 1.140 310 T CB -1.340 67.563 68.868 0.058 0.000 0.870 310 T HN 0.428 nan 8.240 nan 0.000 0.445 311 G N 2.120 110.895 108.800 -0.043 0.000 2.476 311 G HA2 0.161 4.145 3.960 0.039 0.000 0.218 311 G HA3 0.161 4.145 3.960 0.039 0.000 0.218 311 G C 0.988 175.875 174.900 -0.022 0.000 1.164 311 G CA 0.524 45.607 45.100 -0.028 0.000 0.768 311 G HN 0.836 nan 8.290 nan 0.000 0.560 315 L N 1.592 122.780 121.223 -0.058 0.000 2.012 315 L HA -0.172 4.191 4.340 0.039 0.000 0.210 315 L C 2.452 179.308 176.870 -0.023 0.000 1.073 315 L CA 2.860 57.711 54.840 0.019 0.000 0.748 315 L CB -0.719 41.391 42.059 0.085 0.000 0.891 315 L HN 0.490 nan 8.230 nan 0.000 0.431 316 K N -1.350 119.002 120.400 -0.080 0.000 2.074 316 K HA -0.229 4.115 4.320 0.039 0.000 0.209 316 K C 1.332 177.819 176.600 -0.188 0.000 1.048 316 K CA 1.013 57.223 56.287 -0.128 0.000 0.926 316 K CB -0.299 32.080 32.500 -0.202 0.000 0.713 316 K HN 0.487 nan 8.250 nan 0.000 0.444 320 Q N 0.576 120.308 119.800 -0.113 0.000 2.033 320 Q HA 0.034 4.398 4.340 0.039 0.000 0.196 320 Q C 1.748 177.659 176.000 -0.148 0.000 0.970 320 Q CA 2.235 57.955 55.803 -0.138 0.000 0.828 320 Q CB -0.186 28.411 28.738 -0.236 0.000 0.895 320 Q HN 0.608 nan 8.270 nan 0.000 0.440 321 E N -1.102 118.915 120.200 -0.304 0.000 2.110 321 E HA -0.153 4.221 4.350 0.039 0.000 0.193 321 E C 0.646 177.279 176.600 0.056 0.000 0.988 321 E CA 1.392 57.649 56.400 -0.238 0.000 0.804 321 E CB -0.138 29.272 29.700 -0.484 0.000 0.745 321 E HN 0.441 nan 8.360 nan 0.000 0.458 322 W N 0.774 122.159 121.300 0.142 0.000 3.239 322 W HA 0.283 4.966 4.660 0.039 0.000 0.348 322 W C -0.256 176.336 176.519 0.120 0.000 1.183 322 W CA 0.105 57.553 57.345 0.171 0.000 1.819 322 W CB 0.053 29.683 29.460 0.283 0.000 1.091 322 W HN 0.045 nan 8.180 nan 0.000 0.629 323 E N 0.109 120.463 120.200 0.255 0.000 2.389 323 E HA -0.217 4.157 4.350 0.039 0.000 0.243 323 E C 0.865 177.565 176.600 0.166 0.000 1.154 323 E CA 0.461 56.959 56.400 0.163 0.000 0.723 323 E CB -1.608 28.174 29.700 0.137 0.000 1.261 323 E HN 0.183 nan 8.360 nan 0.000 0.390 324 L N -0.049 121.290 121.223 0.193 0.000 2.313 324 L HA 0.032 4.395 4.340 0.039 0.000 0.214 324 L C 1.543 178.459 176.870 0.077 0.000 1.119 324 L CA 1.209 56.148 54.840 0.166 0.000 0.809 324 L CB -0.591 41.595 42.059 0.211 0.000 0.933 324 L HN 0.192 nan 8.230 nan 0.000 0.449 325 S N 0.429 116.169 115.700 0.065 0.000 2.593 325 S HA -0.073 4.421 4.470 0.039 0.000 0.300 325 S C 1.718 176.285 174.600 -0.054 0.000 1.267 325 S CA -0.126 58.088 58.200 0.023 0.000 1.065 325 S CB 0.172 63.429 63.200 0.094 0.000 0.807 325 S HN 0.349 nan 8.310 nan 0.000 0.499 326 I N 2.694 123.126 120.570 -0.230 0.000 2.928 326 I HA 0.215 4.409 4.170 0.039 0.000 0.266 326 I C 0.265 176.191 176.117 -0.319 0.000 1.234 326 I CA 0.097 61.210 61.300 -0.312 0.000 1.483 326 I CB -0.215 37.537 38.000 -0.413 0.000 1.097 326 I HN 0.403 nan 8.210 nan 0.000 0.455 327 F N 0.000 119.945 119.950 -0.008 0.000 2.286 327 F HA 0.000 4.550 4.527 0.039 0.000 0.279 327 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 327 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574