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 2w5n_1_A DATA FIRST_RESID 15 DATA SEQUENCE AMKPAXXGKT FSNVEIFDPP TNYRDPQVLY ARPLELSDGT LLGTWENYSP DATA SEQUENCE EPPNVWFPIV KSKDGGKTWK EISKVKDTQN NWGLRYQPQL YELPRAFGKY DATA SEQUENCE PKGTVLCSGS SIPSDLSETL IEVYASRDKG YTWEFVSHVA LGGEALPNPG DATA SEQUENCE LTPVWEPFLM TYKEKLILYY SDQRDNATHS QKLVHQTTTD LKKWSKVVDD DATA SEQUENCE TKYADYYARP GMPTVAKLPN NEYIYVYEYG GGPNPPAGSD YWFPVYYRLS DATA SEQUENCE KDPQKFLNKA HHQIVSNDGT TPAGSPYVVW TPYGGKNGTI VVSCGTRSEI DATA SEQUENCE FTNQALGDAS AWKKWDVPQP TAYTRSLLTF QKDPDLLMIM GAGILPPAGG DATA SEQUENCE KNTVSASVVR LSEVMKS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.584 177.584 -0.001 0.000 1.274 15 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 16 M N 1.472 121.071 119.600 -0.001 0.000 2.755 16 M HA 0.486 4.966 4.480 0.000 0.000 0.298 16 M C -0.195 176.104 176.300 -0.001 0.000 1.251 16 M CA -0.754 54.545 55.300 -0.001 0.000 0.817 16 M CB 1.415 34.014 32.600 -0.001 0.000 1.760 16 M HN 0.713 nan 8.290 nan 0.000 0.473 17 K N 2.146 122.545 120.400 -0.002 0.000 2.524 17 K HA 0.166 4.486 4.320 0.000 0.000 0.279 17 K C -2.025 174.574 176.600 -0.002 0.000 0.993 17 K CA -0.541 55.744 56.287 -0.002 0.000 1.030 17 K CB -0.378 32.121 32.500 -0.003 0.000 0.891 17 K HN 0.463 nan 8.250 nan 0.000 0.488 18 P HA 0.198 nan 4.420 nan 0.000 0.293 18 P C -0.399 176.899 177.300 -0.003 0.000 1.304 18 P CA -0.579 62.519 63.100 -0.003 0.000 0.767 18 P CB 0.476 32.175 31.700 -0.002 0.000 1.247 23 K N 1.060 121.447 120.400 -0.021 0.000 2.361 23 K HA 0.272 4.592 4.320 0.000 0.000 0.196 23 K C 1.052 177.620 176.600 -0.054 0.000 1.039 23 K CA 1.003 57.259 56.287 -0.051 0.000 1.001 23 K CB 0.248 32.665 32.500 -0.138 0.000 0.795 23 K HN 0.574 nan 8.250 nan 0.000 0.495 24 T N -0.803 113.717 114.554 -0.056 0.000 2.909 24 T HA 0.590 4.940 4.350 0.000 0.000 0.286 24 T C -0.121 174.595 174.700 0.027 0.000 1.002 24 T CA -0.819 61.199 62.100 -0.138 0.000 1.074 24 T CB 0.742 69.532 68.868 -0.130 0.000 0.984 24 T HN 0.077 nan 8.240 nan 0.000 0.495 25 F N -1.694 118.250 119.950 -0.009 0.000 2.741 25 F HA 0.755 5.282 4.527 0.000 0.000 0.311 25 F C -1.210 174.604 175.800 0.024 0.000 1.149 25 F CA -1.290 56.717 58.000 0.011 0.000 0.930 25 F CB 1.018 40.034 39.000 0.027 0.000 1.312 25 F HN 0.565 nan 8.300 nan 0.000 0.450 26 S N 0.677 116.559 115.700 0.303 0.000 2.561 26 S HA 0.464 4.934 4.470 0.000 0.000 0.303 26 S C -0.776 173.954 174.600 0.216 0.000 1.110 26 S CA -0.950 57.355 58.200 0.176 0.000 1.034 26 S CB 0.979 64.228 63.200 0.082 0.000 1.010 26 S HN 0.861 nan 8.310 nan 0.000 0.482 27 N N 0.003 118.815 118.700 0.186 0.000 2.758 27 N HA -0.140 4.600 4.740 0.000 0.000 0.248 27 N C -0.596 174.994 175.510 0.132 0.000 1.076 27 N CA 0.156 53.279 53.050 0.123 0.000 0.696 27 N CB -1.227 37.300 38.487 0.067 0.000 0.979 27 N HN 0.350 nan 8.380 nan 0.000 0.550 28 V N 0.730 120.779 119.914 0.226 0.000 2.479 28 V HA -0.003 4.117 4.120 0.000 0.000 0.281 28 V C 1.027 177.170 176.094 0.082 0.000 1.031 28 V CA 0.184 62.563 62.300 0.133 0.000 1.038 28 V CB 1.083 32.933 31.823 0.045 0.000 0.981 28 V HN 0.235 nan 8.190 nan 0.000 0.478 29 E N 4.003 124.221 120.200 0.030 0.000 2.338 29 E HA 0.259 4.609 4.350 0.000 0.000 0.272 29 E C 0.347 176.927 176.600 -0.032 0.000 1.029 29 E CA -0.278 56.107 56.400 -0.025 0.000 0.872 29 E CB 0.924 30.603 29.700 -0.035 0.000 1.015 29 E HN 0.639 nan 8.360 nan 0.000 0.417 30 I N 3.556 124.040 120.570 -0.143 0.000 3.445 30 I HA 0.182 4.352 4.170 0.000 0.000 0.288 30 I C -0.100 175.990 176.117 -0.044 0.000 1.198 30 I CA 0.013 61.175 61.300 -0.231 0.000 1.417 30 I CB 0.589 38.249 38.000 -0.566 0.000 1.205 30 I HN 0.398 nan 8.210 nan 0.000 0.448 31 F N 0.895 120.642 119.950 -0.339 0.000 2.639 31 F HA 0.398 4.925 4.527 0.000 0.000 0.320 31 F C -2.027 173.611 175.800 -0.271 0.000 1.128 31 F CA -1.210 56.615 58.000 -0.291 0.000 1.037 31 F CB 1.398 40.107 39.000 -0.485 0.000 1.288 31 F HN -0.251 nan 8.300 nan 0.000 0.463 32 D N 7.441 127.354 120.400 -0.811 0.000 2.454 32 D HA 0.428 5.068 4.640 0.000 0.000 0.247 32 D C -2.791 172.893 176.300 -1.028 0.000 1.129 32 D CA -1.752 51.830 54.000 -0.697 0.000 0.877 32 D CB 1.954 42.542 40.800 -0.352 0.000 1.082 32 D HN 0.178 nan 8.370 nan 0.000 0.537 33 P HA 0.349 nan 4.420 nan 0.000 0.278 33 P C -2.586 174.305 177.300 -0.681 0.000 1.238 33 P CA -1.420 61.017 63.100 -1.104 0.000 0.794 33 P CB 0.298 31.643 31.700 -0.590 0.000 0.955 34 P HA -0.007 nan 4.420 nan 0.000 0.267 34 P C 1.198 178.384 177.300 -0.190 0.000 1.201 34 P CA 0.445 63.331 63.100 -0.357 0.000 0.775 34 P CB -0.003 31.546 31.700 -0.252 0.000 0.854 35 T N 0.657 115.161 114.554 -0.084 0.000 2.803 35 T HA -0.160 4.190 4.350 0.000 0.000 0.269 35 T C 1.228 175.955 174.700 0.045 0.000 1.052 35 T CA 1.881 63.965 62.100 -0.026 0.000 1.136 35 T CB -0.764 68.095 68.868 -0.015 0.000 0.864 35 T HN 0.626 nan 8.240 nan 0.000 0.467 36 N N 0.068 118.826 118.700 0.096 0.000 2.449 36 N HA -0.044 4.696 4.740 0.000 0.000 0.191 36 N C -0.197 175.486 175.510 0.288 0.000 1.161 36 N CA -0.069 53.076 53.050 0.158 0.000 0.863 36 N CB -0.638 37.935 38.487 0.144 0.000 0.980 36 N HN 0.233 nan 8.380 nan 0.000 0.458 37 Y N 1.652 121.987 120.300 0.059 0.000 2.457 37 Y HA 0.212 4.762 4.550 0.000 0.000 0.341 37 Y C 1.004 176.941 175.900 0.061 0.000 1.240 37 Y CA -0.863 57.289 58.100 0.085 0.000 1.437 37 Y CB 0.509 39.037 38.460 0.113 0.000 1.328 37 Y HN -0.077 nan 8.280 nan 0.000 0.588 38 R N 1.406 122.013 120.500 0.179 0.000 2.357 38 R HA 0.123 4.463 4.340 0.000 0.000 0.296 38 R C -0.672 175.632 176.300 0.006 0.000 1.052 38 R CA -0.942 55.215 56.100 0.094 0.000 0.988 38 R CB 0.435 30.795 30.300 0.100 0.000 1.025 38 R HN 0.546 nan 8.270 nan 0.000 0.469 39 D N 3.821 124.195 120.400 -0.043 0.000 2.586 39 D HA -0.055 4.585 4.640 0.000 0.000 0.234 39 D C -1.416 174.685 176.300 -0.332 0.000 1.132 39 D CA -0.877 53.043 54.000 -0.135 0.000 0.860 39 D CB 0.821 41.570 40.800 -0.085 0.000 1.159 39 D HN 0.316 nan 8.370 nan 0.000 0.490 40 P HA 0.030 nan 4.420 nan 0.000 0.266 40 P C 0.058 177.223 177.300 -0.225 0.000 1.381 40 P CA 0.308 63.203 63.100 -0.341 0.000 0.940 40 P CB 0.601 32.098 31.700 -0.337 0.000 1.435 41 Q N -2.312 117.366 119.800 -0.203 0.000 5.281 41 Q HA -0.161 4.179 4.340 0.000 0.000 0.270 41 Q C 0.423 176.680 176.000 0.429 0.000 2.337 41 Q CA 1.857 57.777 55.803 0.195 0.000 0.375 41 Q CB -2.120 26.692 28.738 0.124 0.000 0.189 41 Q HN 0.327 nan 8.270 nan 0.000 0.642 42 V N -1.722 118.345 119.914 0.255 0.000 3.114 42 V HA 0.985 5.105 4.120 0.000 0.000 0.308 42 V C -1.082 175.179 176.094 0.278 0.000 1.168 42 V CA -0.695 61.848 62.300 0.406 0.000 1.015 42 V CB 2.423 34.367 31.823 0.201 0.000 1.050 42 V HN 0.337 nan 8.190 nan 0.000 0.433 43 L N 1.407 122.886 121.223 0.426 0.000 2.947 43 L HA 0.617 4.957 4.340 0.000 0.000 0.267 43 L C -0.959 176.205 176.870 0.490 0.000 1.004 43 L CA -0.261 54.802 54.840 0.371 0.000 0.937 43 L CB 1.802 44.084 42.059 0.372 0.000 1.496 43 L HN 1.075 nan 8.230 nan 0.000 0.409 44 Y N 1.512 121.957 120.300 0.241 0.000 3.059 44 Y HA -0.023 4.527 4.550 0.000 0.000 0.171 44 Y C -0.051 175.941 175.900 0.152 0.000 1.717 44 Y CA 0.588 58.794 58.100 0.176 0.000 1.069 44 Y CB -0.703 37.877 38.460 0.201 0.000 1.470 44 Y HN 0.905 nan 8.280 nan 0.000 0.414 45 A N 3.882 126.806 122.820 0.173 0.000 2.440 45 A HA 0.722 5.042 4.320 0.000 0.000 0.251 45 A C 0.071 177.695 177.584 0.067 0.000 1.089 45 A CA -0.218 51.914 52.037 0.160 0.000 0.779 45 A CB 0.459 19.482 19.000 0.038 0.000 1.022 45 A HN 0.381 nan 8.150 nan 0.000 0.492 46 R N 2.521 123.088 120.500 0.112 0.000 2.575 46 R HA 0.593 4.933 4.340 0.000 0.000 0.293 46 R C -3.140 173.201 176.300 0.069 0.000 0.983 46 R CA -1.656 54.479 56.100 0.058 0.000 0.887 46 R CB 2.479 32.849 30.300 0.115 0.000 1.184 46 R HN 0.585 nan 8.270 nan 0.000 0.445 47 P HA 0.577 nan 4.420 nan 0.000 0.289 47 P C -1.353 176.014 177.300 0.113 0.000 1.302 47 P CA -0.901 62.260 63.100 0.101 0.000 0.923 47 P CB 2.121 33.868 31.700 0.078 0.000 1.238 48 L N -0.309 120.995 121.223 0.134 0.000 2.526 48 L HA 0.452 4.792 4.340 0.000 0.000 0.263 48 L C -0.871 176.047 176.870 0.081 0.000 0.943 48 L CA -0.470 54.433 54.840 0.106 0.000 0.859 48 L CB 2.165 44.299 42.059 0.126 0.000 1.313 48 L HN 0.342 nan 8.230 nan 0.000 0.406 49 E N 4.480 124.694 120.200 0.022 0.000 2.156 49 E HA 0.511 4.861 4.350 0.000 0.000 0.279 49 E C -1.131 175.483 176.600 0.024 0.000 0.965 49 E CA -0.612 55.791 56.400 0.006 0.000 0.789 49 E CB 0.994 30.653 29.700 -0.069 0.000 1.098 49 E HN 0.665 nan 8.360 nan 0.000 0.397 50 L N 2.345 123.592 121.223 0.040 0.000 2.454 50 L HA 0.174 4.514 4.340 0.000 0.000 0.256 50 L C 1.788 178.679 176.870 0.036 0.000 1.136 50 L CA -0.357 54.503 54.840 0.033 0.000 0.804 50 L CB 1.117 43.202 42.059 0.043 0.000 1.181 50 L HN 0.658 nan 8.230 nan 0.000 0.469 51 S N -0.978 114.739 115.700 0.029 0.000 2.474 51 S HA -0.147 4.323 4.470 0.000 0.000 0.235 51 S C 0.936 175.560 174.600 0.040 0.000 0.997 51 S CA 0.949 59.168 58.200 0.033 0.000 0.949 51 S CB -0.420 62.795 63.200 0.025 0.000 0.766 51 S HN 0.839 nan 8.310 nan 0.000 0.517 52 D N -0.201 120.224 120.400 0.042 0.000 2.340 52 D HA 0.290 4.930 4.640 0.000 0.000 0.217 52 D C 1.376 177.707 176.300 0.052 0.000 1.081 52 D CA 0.484 54.510 54.000 0.043 0.000 0.842 52 D CB -0.403 40.421 40.800 0.040 0.000 0.934 52 D HN 0.530 nan 8.370 nan 0.000 0.511 53 G N -0.412 108.426 108.800 0.063 0.000 2.195 53 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 53 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 53 G C 0.489 175.438 174.900 0.083 0.000 0.984 53 G CA 0.243 45.395 45.100 0.086 0.000 0.633 53 G HN 0.452 nan 8.290 nan 0.000 0.525 54 T N 1.577 116.167 114.554 0.061 0.000 2.940 54 T HA 0.475 4.825 4.350 0.000 0.000 0.309 54 T C 0.613 175.348 174.700 0.058 0.000 1.056 54 T CA 0.380 62.508 62.100 0.048 0.000 1.137 54 T CB 0.755 69.656 68.868 0.055 0.000 0.976 54 T HN 0.347 nan 8.240 nan 0.000 0.547 55 L N 4.052 125.298 121.223 0.039 0.000 2.329 55 L HA 0.587 4.927 4.340 0.000 0.000 0.279 55 L C -0.289 176.707 176.870 0.210 0.000 1.014 55 L CA -0.833 54.071 54.840 0.107 0.000 0.814 55 L CB 1.190 43.309 42.059 0.101 0.000 1.257 55 L HN 0.373 nan 8.230 nan 0.000 0.424 56 L N 1.716 123.102 121.223 0.272 0.000 2.330 56 L HA 0.895 5.235 4.340 0.000 0.000 0.271 56 L C 0.187 177.274 176.870 0.361 0.000 1.013 56 L CA -0.648 54.390 54.840 0.331 0.000 0.816 56 L CB 2.028 44.221 42.059 0.224 0.000 1.287 56 L HN 0.666 nan 8.230 nan 0.000 0.435 57 G N -0.576 108.412 108.800 0.312 0.000 2.667 57 G HA2 0.608 4.568 3.960 0.000 0.000 0.298 57 G HA3 0.608 4.568 3.960 0.000 0.000 0.298 57 G C -1.475 173.490 174.900 0.108 0.000 1.377 57 G CA -0.222 44.983 45.100 0.175 0.000 0.964 57 G HN 0.488 nan 8.290 nan 0.000 0.493 58 T N -0.554 114.057 114.554 0.096 0.000 2.787 58 T HA 0.812 5.162 4.350 0.000 0.000 0.297 58 T C -1.944 172.855 174.700 0.165 0.000 1.221 58 T CA -0.434 61.589 62.100 -0.129 0.000 1.006 58 T CB 1.274 69.981 68.868 -0.269 0.000 1.328 58 T HN 1.406 nan 8.240 nan 0.000 0.509 59 W N 0.027 121.309 121.300 -0.031 0.000 2.982 59 W HA 0.640 5.300 4.660 0.000 0.000 0.344 59 W C -1.623 174.950 176.519 0.090 0.000 1.215 59 W CA -0.959 56.416 57.345 0.049 0.000 1.182 59 W CB 0.131 29.654 29.460 0.105 0.000 1.437 59 W HN 0.616 nan 8.180 nan 0.000 0.570 60 E N 1.618 122.080 120.200 0.435 0.000 2.265 60 E HA 0.092 4.442 4.350 0.000 0.000 0.272 60 E C -0.815 176.060 176.600 0.458 0.000 1.067 60 E CA -0.149 56.453 56.400 0.336 0.000 0.900 60 E CB 0.515 30.458 29.700 0.405 0.000 1.017 60 E HN 0.334 nan 8.360 nan 0.000 0.431 61 N N 3.133 121.880 118.700 0.079 0.000 2.621 61 N HA 0.103 4.843 4.740 0.000 0.000 0.237 61 N C -1.430 173.925 175.510 -0.259 0.000 0.997 61 N CA -0.323 52.779 53.050 0.087 0.000 0.918 61 N CB 0.328 38.627 38.487 -0.313 0.000 1.122 61 N HN 0.380 nan 8.380 nan 0.000 0.510 62 Y N 1.463 121.700 120.300 -0.106 0.000 2.851 62 Y HA 0.103 4.653 4.550 0.000 0.000 0.369 62 Y C 0.987 176.490 175.900 -0.661 0.000 1.226 62 Y CA -0.646 57.310 58.100 -0.240 0.000 1.949 62 Y CB -0.527 37.925 38.460 -0.013 0.000 2.059 62 Y HN 0.375 nan 8.280 nan 0.000 0.420 63 S N 0.701 115.863 115.700 -0.897 0.000 2.592 63 S HA 0.390 4.860 4.470 0.000 0.000 0.271 63 S C -2.719 171.630 174.600 -0.418 0.000 1.326 63 S CA -1.770 55.745 58.200 -1.140 0.000 1.024 63 S CB 1.031 63.694 63.200 -0.895 0.000 0.921 63 S HN 0.138 nan 8.310 nan 0.000 0.527 64 P HA 0.319 nan 4.420 nan 0.000 0.276 64 P C -0.737 176.559 177.300 -0.007 0.000 1.235 64 P CA -0.183 62.897 63.100 -0.034 0.000 0.772 64 P CB 0.310 32.044 31.700 0.058 0.000 0.871 65 E N 3.538 123.730 120.200 -0.013 0.000 2.202 65 E HA 0.431 4.781 4.350 0.000 0.000 0.272 65 E C -1.755 174.860 176.600 0.023 0.000 0.951 65 E CA -1.744 54.660 56.400 0.007 0.000 0.813 65 E CB 0.478 30.162 29.700 -0.027 0.000 1.151 65 E HN 0.474 nan 8.360 nan 0.000 0.398 66 P HA 0.322 nan 4.420 nan 0.000 0.278 66 P C -2.598 174.755 177.300 0.088 0.000 1.266 66 P CA -1.272 61.860 63.100 0.054 0.000 0.807 66 P CB -0.284 31.439 31.700 0.039 0.000 1.094 67 P HA 0.169 nan 4.420 nan 0.000 0.272 67 P C -0.274 177.112 177.300 0.142 0.000 1.240 67 P CA -0.303 62.867 63.100 0.116 0.000 0.791 67 P CB 0.144 31.905 31.700 0.102 0.000 0.978 68 N N 0.016 118.769 118.700 0.089 0.000 2.356 68 N HA 0.046 4.786 4.740 0.000 0.000 0.252 68 N C -0.054 175.507 175.510 0.085 0.000 1.241 68 N CA -0.054 53.023 53.050 0.044 0.000 0.861 68 N CB -0.110 38.388 38.487 0.019 0.000 1.075 68 N HN 0.234 nan 8.380 nan 0.000 0.461 69 V N 0.191 120.049 119.914 -0.094 0.000 2.928 69 V HA 0.259 4.379 4.120 0.000 0.000 0.307 69 V C 0.011 175.950 176.094 -0.259 0.000 1.105 69 V CA -0.210 61.908 62.300 -0.303 0.000 1.223 69 V CB -0.449 31.091 31.823 -0.472 0.000 0.930 69 V HN 0.756 nan 8.190 nan 0.000 0.499 70 W N 2.571 123.650 121.300 -0.369 0.000 2.975 70 W HA 0.821 5.481 4.660 0.000 0.000 0.342 70 W C -1.678 174.567 176.519 -0.456 0.000 1.168 70 W CA -1.759 55.309 57.345 -0.462 0.000 1.141 70 W CB 0.954 30.230 29.460 -0.307 0.000 1.445 70 W HN 0.395 nan 8.180 nan 0.000 0.560 71 F N 2.878 122.700 119.950 -0.214 0.000 2.371 71 F HA 0.439 4.966 4.527 0.000 0.000 0.363 71 F C -1.991 173.630 175.800 -0.297 0.000 1.122 71 F CA -3.275 54.497 58.000 -0.380 0.000 1.129 71 F CB 0.420 39.186 39.000 -0.391 0.000 1.173 71 F HN -0.141 nan 8.300 nan 0.000 0.489 72 P HA 0.182 nan 4.420 nan 0.000 0.275 72 P C -0.430 176.645 177.300 -0.375 0.000 1.228 72 P CA -0.120 62.808 63.100 -0.287 0.000 0.786 72 P CB 1.017 32.330 31.700 -0.646 0.000 0.927 73 I N 2.938 123.421 120.570 -0.145 0.000 2.382 73 I HA 0.217 4.387 4.170 0.000 0.000 0.286 73 I C 0.396 176.541 176.117 0.046 0.000 1.002 73 I CA -0.834 60.448 61.300 -0.031 0.000 1.135 73 I CB 1.285 39.372 38.000 0.145 0.000 1.288 73 I HN 0.128 nan 8.210 nan 0.000 0.448 74 V N 3.956 123.944 119.914 0.122 0.000 2.966 74 V HA 0.709 4.829 4.120 0.000 0.000 0.317 74 V C -0.301 176.038 176.094 0.409 0.000 1.070 74 V CA -0.793 61.683 62.300 0.294 0.000 1.008 74 V CB 2.276 34.347 31.823 0.414 0.000 1.070 74 V HN 0.821 nan 8.190 nan 0.000 0.457 75 K N 1.306 121.964 120.400 0.431 0.000 2.482 75 K HA 0.633 4.953 4.320 0.000 0.000 0.251 75 K C -1.279 175.369 176.600 0.081 0.000 0.936 75 K CA -0.287 56.151 56.287 0.252 0.000 0.791 75 K CB 2.166 34.705 32.500 0.065 0.000 1.213 75 K HN 0.985 nan 8.250 nan 0.000 0.428 76 S N 2.957 118.489 115.700 -0.279 0.000 2.502 76 S HA 0.373 4.843 4.470 0.000 0.000 0.304 76 S C -0.181 174.245 174.600 -0.290 0.000 1.097 76 S CA -0.649 57.188 58.200 -0.605 0.000 1.045 76 S CB 1.214 63.525 63.200 -1.481 0.000 1.019 76 S HN 0.731 nan 8.310 nan 0.000 0.481 77 K N 1.722 122.003 120.400 -0.198 0.000 2.367 77 K HA 0.140 4.460 4.320 0.000 0.000 0.194 77 K C -0.324 176.223 176.600 -0.088 0.000 1.027 77 K CA 0.291 56.523 56.287 -0.092 0.000 1.075 77 K CB 0.218 32.694 32.500 -0.040 0.000 0.845 77 K HN 0.658 nan 8.250 nan 0.000 0.529 78 D N -0.667 119.645 120.400 -0.147 0.000 2.804 78 D HA 0.147 4.787 4.640 0.000 0.000 0.308 78 D C 0.644 176.901 176.300 -0.072 0.000 1.371 78 D CA -0.391 53.549 54.000 -0.101 0.000 0.823 78 D CB 0.427 41.161 40.800 -0.110 0.000 1.126 78 D HN 0.093 nan 8.370 nan 0.000 0.467 79 G N -0.352 108.432 108.800 -0.026 0.000 2.160 79 G HA2 -0.017 3.943 3.960 0.000 0.000 0.251 79 G HA3 -0.017 3.943 3.960 0.000 0.000 0.251 79 G C 1.121 176.181 174.900 0.266 0.000 1.008 79 G CA 0.309 45.486 45.100 0.128 0.000 0.724 79 G HN 1.492 nan 8.290 nan 0.000 0.514 80 G N -1.254 107.528 108.800 -0.030 0.000 2.179 80 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 80 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 80 G C 1.040 175.830 174.900 -0.184 0.000 0.990 80 G CA 1.069 46.181 45.100 0.019 0.000 0.646 80 G HN 0.859 nan 8.290 nan 0.000 0.517 81 K N 0.144 120.298 120.400 -0.409 0.000 2.057 81 K HA 0.100 4.420 4.320 0.000 0.000 0.206 81 K C 1.436 177.833 176.600 -0.338 0.000 1.050 81 K CA 1.670 57.593 56.287 -0.607 0.000 0.935 81 K CB -0.090 32.187 32.500 -0.371 0.000 0.715 81 K HN 0.671 nan 8.250 nan 0.000 0.439 82 T N -2.458 111.899 114.554 -0.328 0.000 2.906 82 T HA 0.527 4.877 4.350 0.000 0.000 0.295 82 T C -1.399 173.114 174.700 -0.311 0.000 1.061 82 T CA -0.991 61.016 62.100 -0.155 0.000 1.000 82 T CB 1.299 70.117 68.868 -0.083 0.000 1.103 82 T HN 0.134 nan 8.240 nan 0.000 0.486 83 W N 0.742 122.064 121.300 0.037 0.000 3.033 83 W HA 0.732 5.392 4.660 0.000 0.000 0.336 83 W C -0.452 176.121 176.519 0.090 0.000 1.173 83 W CA -0.801 56.592 57.345 0.079 0.000 1.185 83 W CB 2.147 31.673 29.460 0.110 0.000 1.425 83 W HN 0.979 nan 8.180 nan 0.000 0.536 84 K N 1.672 122.281 120.400 0.348 0.000 2.501 84 K HA 0.313 4.633 4.320 0.000 0.000 0.252 84 K C -1.018 175.724 176.600 0.236 0.000 0.934 84 K CA -0.665 55.771 56.287 0.247 0.000 0.797 84 K CB 2.176 34.775 32.500 0.165 0.000 1.270 84 K HN 0.558 nan 8.250 nan 0.000 0.431 85 E N 4.647 124.968 120.200 0.202 0.000 2.366 85 E HA 0.059 4.409 4.350 0.000 0.000 0.266 85 E C 0.490 177.156 176.600 0.110 0.000 1.015 85 E CA -0.072 56.417 56.400 0.148 0.000 0.906 85 E CB 0.444 30.218 29.700 0.123 0.000 0.979 85 E HN 0.662 nan 8.360 nan 0.000 0.443 86 I N 0.903 121.513 120.570 0.067 0.000 4.323 86 I HA 0.268 4.438 4.170 0.000 0.000 0.328 86 I C 0.103 176.258 176.117 0.064 0.000 1.310 86 I CA -0.408 60.912 61.300 0.033 0.000 1.186 86 I CB 0.505 38.376 38.000 -0.216 0.000 1.130 86 I HN 0.368 nan 8.210 nan 0.000 0.411 87 S N 0.296 116.042 115.700 0.077 0.000 2.636 87 S HA 0.558 5.028 4.470 0.000 0.000 0.266 87 S C -1.414 173.230 174.600 0.073 0.000 1.147 87 S CA -1.026 57.250 58.200 0.127 0.000 0.815 87 S CB 1.609 64.985 63.200 0.293 0.000 1.119 87 S HN 0.229 nan 8.310 nan 0.000 0.470 88 K N 0.727 121.148 120.400 0.034 0.000 2.427 88 K HA 0.663 4.983 4.320 0.000 0.000 0.252 88 K C -1.499 175.011 176.600 -0.150 0.000 0.931 88 K CA -0.949 55.297 56.287 -0.068 0.000 0.793 88 K CB 2.401 34.719 32.500 -0.304 0.000 1.211 88 K HN 0.477 nan 8.250 nan 0.000 0.426 89 V N 3.258 122.974 119.914 -0.331 0.000 2.368 89 V HA 0.237 4.357 4.120 0.000 0.000 0.266 89 V C -0.238 175.612 176.094 -0.405 0.000 1.045 89 V CA -0.552 61.399 62.300 -0.581 0.000 0.899 89 V CB 0.275 31.590 31.823 -0.847 0.000 1.006 89 V HN 0.643 nan 8.190 nan 0.000 0.470 90 K N 2.506 122.699 120.400 -0.346 0.000 2.208 90 K HA 0.425 4.745 4.320 0.000 0.000 0.247 90 K C -0.639 175.765 176.600 -0.326 0.000 0.953 90 K CA -0.930 55.204 56.287 -0.255 0.000 0.837 90 K CB 1.704 34.129 32.500 -0.126 0.000 1.131 90 K HN 0.621 nan 8.250 nan 0.000 0.431 91 D N 1.626 121.883 120.400 -0.237 0.000 2.344 91 D HA -0.016 4.624 4.640 0.000 0.000 0.253 91 D C 0.479 176.750 176.300 -0.049 0.000 1.255 91 D CA 0.028 53.952 54.000 -0.127 0.000 0.894 91 D CB 0.639 41.370 40.800 -0.115 0.000 1.067 91 D HN 0.589 nan 8.370 nan 0.000 0.492 92 T N 0.614 115.196 114.554 0.047 0.000 3.122 92 T HA 0.068 4.418 4.350 0.000 0.000 0.250 92 T C 0.979 175.609 174.700 -0.116 0.000 1.067 92 T CA 0.013 62.118 62.100 0.007 0.000 0.966 92 T CB 0.332 69.267 68.868 0.112 0.000 1.002 92 T HN 0.234 nan 8.240 nan 0.000 0.542 93 Q N 0.795 120.471 119.800 -0.208 0.000 2.477 93 Q HA 0.298 4.638 4.340 0.000 0.000 0.252 93 Q C 1.172 176.965 176.000 -0.345 0.000 0.869 93 Q CA 0.540 56.134 55.803 -0.348 0.000 0.969 93 Q CB 0.230 28.597 28.738 -0.619 0.000 1.144 93 Q HN 0.450 nan 8.270 nan 0.000 0.577 94 N N 0.723 119.181 118.700 -0.405 0.000 2.273 94 N HA -0.008 4.732 4.740 0.000 0.000 0.192 94 N C -0.080 175.051 175.510 -0.632 0.000 1.132 94 N CA 0.151 52.763 53.050 -0.730 0.000 0.887 94 N CB 0.430 38.183 38.487 -1.222 0.000 1.048 94 N HN 0.100 nan 8.380 nan 0.000 0.490 95 N N -0.413 118.113 118.700 -0.289 0.000 2.754 95 N HA -0.171 4.569 4.740 0.000 0.000 0.248 95 N C -0.374 175.207 175.510 0.118 0.000 1.093 95 N CA 0.412 53.410 53.050 -0.086 0.000 0.699 95 N CB -1.243 37.213 38.487 -0.052 0.000 1.016 95 N HN 0.317 nan 8.380 nan 0.000 0.552 96 W N -0.365 120.876 121.300 -0.099 0.000 3.033 96 W HA 0.560 5.220 4.660 0.000 0.000 0.250 96 W C 1.452 177.878 176.519 -0.155 0.000 1.105 96 W CA 1.374 58.645 57.345 -0.124 0.000 1.655 96 W CB -0.537 28.841 29.460 -0.136 0.000 1.001 96 W HN 0.452 nan 8.180 nan 0.000 0.653 97 G N 0.358 109.202 108.800 0.072 0.000 2.459 97 G HA2 -0.040 3.920 3.960 0.000 0.000 0.685 97 G HA3 -0.040 3.920 3.960 0.000 0.000 0.685 97 G C -1.638 173.137 174.900 -0.209 0.000 1.303 97 G CA -1.109 43.929 45.100 -0.103 0.000 0.907 97 G HN -0.012 nan 8.290 nan 0.000 0.632 98 L N 1.153 122.101 121.223 -0.459 0.000 2.264 98 L HA 0.575 4.915 4.340 0.000 0.000 0.287 98 L C 1.511 177.805 176.870 -0.959 0.000 1.039 98 L CA -0.629 53.730 54.840 -0.801 0.000 0.829 98 L CB 1.504 42.767 42.059 -1.326 0.000 1.211 98 L HN 0.812 nan 8.230 nan 0.000 0.427 99 R N 2.220 122.433 120.500 -0.479 0.000 2.194 99 R HA 0.170 4.510 4.340 0.000 0.000 0.194 99 R C -0.436 175.863 176.300 -0.000 0.000 0.985 99 R CA 0.180 56.060 56.100 -0.366 0.000 1.104 99 R CB 0.682 30.680 30.300 -0.503 0.000 1.092 99 R HN 0.328 nan 8.270 nan 0.000 0.555 100 Y N 1.011 121.359 120.300 0.081 0.000 2.485 100 Y HA 0.314 4.864 4.550 0.000 0.000 0.345 100 Y C -0.369 175.510 175.900 -0.036 0.000 0.998 100 Y CA -1.634 56.497 58.100 0.051 0.000 1.059 100 Y CB 1.959 40.480 38.460 0.101 0.000 1.234 100 Y HN 0.135 nan 8.280 nan 0.000 0.461 101 Q N 0.163 119.765 119.800 -0.331 0.000 2.470 101 Q HA -0.169 4.171 4.340 0.000 0.000 0.294 101 Q C -2.606 173.094 176.000 -0.500 0.000 1.356 101 Q CA 0.047 55.290 55.803 -0.933 0.000 0.805 101 Q CB -1.303 27.212 28.738 -0.371 0.000 1.157 101 Q HN 0.293 nan 8.270 nan 0.000 0.431 102 P HA 0.035 nan 4.420 nan 0.000 0.270 102 P C -0.467 176.715 177.300 -0.197 0.000 1.223 102 P CA 0.285 62.937 63.100 -0.747 0.000 0.785 102 P CB 0.963 31.804 31.700 -1.432 0.000 0.923 103 Q N 1.035 120.762 119.800 -0.121 0.000 2.313 103 Q HA 0.483 4.823 4.340 0.000 0.000 0.260 103 Q C -1.866 174.170 176.000 0.059 0.000 0.972 103 Q CA -0.297 55.544 55.803 0.063 0.000 0.886 103 Q CB 0.874 29.691 28.738 0.131 0.000 1.373 103 Q HN 0.310 nan 8.270 nan 0.000 0.416 104 L N 3.714 125.002 121.223 0.109 0.000 2.322 104 L HA 0.718 5.058 4.340 0.000 0.000 0.279 104 L C -1.061 175.950 176.870 0.235 0.000 1.036 104 L CA -1.113 53.822 54.840 0.158 0.000 0.807 104 L CB 1.385 43.531 42.059 0.145 0.000 1.226 104 L HN 0.769 nan 8.230 nan 0.000 0.433 105 Y N 1.902 122.257 120.300 0.090 0.000 2.442 105 Y HA 0.261 4.811 4.550 0.000 0.000 0.330 105 Y C -0.965 174.999 175.900 0.107 0.000 1.100 105 Y CA -0.856 57.285 58.100 0.068 0.000 1.034 105 Y CB 1.719 40.186 38.460 0.012 0.000 1.285 105 Y HN 0.588 nan 8.280 nan 0.000 0.440 106 E N 6.668 126.534 120.200 -0.557 0.000 2.156 106 E HA 0.386 4.736 4.350 0.000 0.000 0.279 106 E C -1.119 175.157 176.600 -0.539 0.000 0.965 106 E CA -0.654 55.528 56.400 -0.364 0.000 0.789 106 E CB 0.864 30.455 29.700 -0.182 0.000 1.098 106 E HN 0.797 nan 8.360 nan 0.000 0.397 107 L N 7.260 128.391 121.223 -0.153 0.000 2.513 107 L HA 0.093 4.433 4.340 0.000 0.000 0.272 107 L C -1.427 175.455 176.870 0.021 0.000 1.187 107 L CA -1.004 53.874 54.840 0.062 0.000 0.895 107 L CB 0.550 42.747 42.059 0.230 0.000 1.147 107 L HN 0.552 nan 8.230 nan 0.000 0.483 108 P HA 0.024 nan 4.420 nan 0.000 0.251 108 P C -0.262 177.053 177.300 0.027 0.000 1.223 108 P CA 0.510 63.644 63.100 0.056 0.000 0.796 108 P CB 0.483 32.252 31.700 0.115 0.000 1.068 109 R N -1.737 118.761 120.500 -0.003 0.000 2.781 109 R HA 0.765 5.105 4.340 0.000 0.000 0.268 109 R C -1.217 174.932 176.300 -0.251 0.000 1.047 109 R CA -1.062 54.944 56.100 -0.155 0.000 0.925 109 R CB 0.355 30.492 30.300 -0.272 0.000 1.246 109 R HN -0.226 nan 8.270 nan 0.000 0.456 110 A N 0.856 123.488 122.820 -0.313 0.000 2.363 110 A HA 0.638 4.958 4.320 0.000 0.000 0.270 110 A C -1.171 176.117 177.584 -0.493 0.000 1.121 110 A CA -0.278 51.618 52.037 -0.235 0.000 0.800 110 A CB -0.128 18.793 19.000 -0.132 0.000 1.052 110 A HN 0.434 nan 8.150 nan 0.000 0.493 111 F N 1.992 121.993 119.950 0.084 0.000 2.496 111 F HA 0.543 5.070 4.527 0.000 0.000 0.341 111 F C 1.137 176.999 175.800 0.103 0.000 1.134 111 F CA 0.470 58.509 58.000 0.066 0.000 0.968 111 F CB 1.560 40.587 39.000 0.045 0.000 1.205 111 F HN 1.169 nan 8.300 nan 0.000 0.436 112 G N 3.585 112.480 108.800 0.157 0.000 2.622 112 G HA2 -0.399 3.561 3.960 0.000 0.000 0.307 112 G HA3 -0.399 3.561 3.960 0.000 0.000 0.307 112 G C 1.056 175.937 174.900 -0.032 0.000 1.226 112 G CA 0.665 45.799 45.100 0.058 0.000 0.997 112 G HN 0.840 nan 8.290 nan 0.000 0.551 113 K N 0.167 120.456 120.400 -0.186 0.000 2.458 113 K HA 0.277 4.597 4.320 0.000 0.000 0.194 113 K C -0.206 176.099 176.600 -0.493 0.000 1.024 113 K CA 0.239 56.309 56.287 -0.362 0.000 1.108 113 K CB 0.126 32.361 32.500 -0.441 0.000 0.846 113 K HN 0.480 nan 8.250 nan 0.000 0.518 114 Y N 2.529 122.845 120.300 0.027 0.000 2.385 114 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 114 Y C -2.292 173.633 175.900 0.041 0.000 0.965 114 Y CA -3.155 54.973 58.100 0.046 0.000 1.180 114 Y CB 0.817 39.327 38.460 0.084 0.000 1.139 114 Y HN 0.068 nan 8.280 nan 0.000 0.502 115 P HA 0.067 nan 4.420 nan 0.000 0.276 115 P C -0.446 176.896 177.300 0.070 0.000 1.261 115 P CA -0.881 62.252 63.100 0.055 0.000 0.800 115 P CB 0.876 32.588 31.700 0.020 0.000 1.066 116 K N 0.444 120.857 120.400 0.021 0.000 2.524 116 K HA 0.146 4.466 4.320 0.000 0.000 0.279 116 K C 1.020 177.636 176.600 0.028 0.000 0.993 116 K CA 1.199 57.498 56.287 0.019 0.000 1.030 116 K CB -0.890 31.604 32.500 -0.009 0.000 0.891 116 K HN 0.791 nan 8.250 nan 0.000 0.488 117 G N 2.395 111.211 108.800 0.027 0.000 2.213 117 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 117 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 117 G C 0.103 175.020 174.900 0.027 0.000 0.991 117 G CA 0.188 45.298 45.100 0.018 0.000 0.629 117 G HN 0.690 nan 8.290 nan 0.000 0.517 118 T N 1.428 116.017 114.554 0.059 0.000 2.928 118 T HA 0.423 4.773 4.350 0.000 0.000 0.305 118 T C 0.550 175.290 174.700 0.067 0.000 1.035 118 T CA 0.289 62.435 62.100 0.077 0.000 1.145 118 T CB 2.100 71.062 68.868 0.157 0.000 0.963 118 T HN 0.506 nan 8.240 nan 0.000 0.545 119 V N 5.375 125.318 119.914 0.049 0.000 2.407 119 V HA 0.359 4.479 4.120 0.000 0.000 0.278 119 V C 0.223 176.465 176.094 0.248 0.000 1.037 119 V CA -0.690 61.678 62.300 0.113 0.000 0.900 119 V CB 0.949 32.823 31.823 0.086 0.000 0.983 119 V HN 0.669 nan 8.190 nan 0.000 0.459 120 L N 4.446 125.845 121.223 0.293 0.000 2.309 120 L HA 0.557 4.897 4.340 0.000 0.000 0.282 120 L C -0.280 176.804 176.870 0.357 0.000 1.036 120 L CA -0.259 54.784 54.840 0.338 0.000 0.806 120 L CB 1.655 43.876 42.059 0.270 0.000 1.220 120 L HN 0.677 nan 8.230 nan 0.000 0.429 121 C N 2.478 121.978 119.300 0.334 0.000 2.322 121 C HA 0.633 5.093 4.460 0.000 0.000 0.324 121 C C 0.221 175.303 174.990 0.153 0.000 1.249 121 C CA -0.260 58.834 59.018 0.127 0.000 1.453 121 C CB 1.024 28.652 27.740 -0.186 0.000 2.145 121 C HN 0.848 nan 8.230 nan 0.000 0.466 122 S N 3.255 119.014 115.700 0.098 0.000 2.621 122 S HA 0.989 5.459 4.470 0.000 0.000 0.302 122 S C 0.001 174.648 174.600 0.078 0.000 1.093 122 S CA 0.451 58.716 58.200 0.108 0.000 1.017 122 S CB 1.495 64.731 63.200 0.061 0.000 1.077 122 S HN 1.555 nan 8.310 nan 0.000 0.517 123 G N 0.826 109.720 108.800 0.156 0.000 2.321 123 G HA2 0.399 4.359 3.960 0.000 0.000 0.296 123 G HA3 0.399 4.359 3.960 0.000 0.000 0.296 123 G C -1.547 173.490 174.900 0.228 0.000 1.287 123 G CA -0.417 44.800 45.100 0.195 0.000 0.846 123 G HN 0.763 nan 8.290 nan 0.000 0.508 124 S N -0.479 115.373 115.700 0.254 0.000 2.456 124 S HA 0.631 5.101 4.470 0.000 0.000 0.316 124 S C 0.114 174.764 174.600 0.082 0.000 1.089 124 S CA -0.059 58.230 58.200 0.148 0.000 1.101 124 S CB 1.058 64.341 63.200 0.138 0.000 0.995 124 S HN 1.108 nan 8.310 nan 0.000 0.468 125 S N 4.995 120.754 115.700 0.099 0.000 2.499 125 S HA 0.613 5.083 4.470 0.000 0.000 0.275 125 S C -0.553 174.159 174.600 0.186 0.000 1.257 125 S CA -0.426 57.852 58.200 0.130 0.000 1.050 125 S CB -0.345 62.984 63.200 0.214 0.000 0.937 125 S HN 0.672 nan 8.310 nan 0.000 0.490 126 I N 6.794 127.364 120.570 0.000 0.000 2.610 126 I HA 0.366 4.536 4.170 0.000 0.000 0.289 126 I C -2.401 173.427 176.117 -0.482 0.000 1.163 126 I CA -2.368 58.716 61.300 -0.360 0.000 1.044 126 I CB 2.635 40.363 38.000 -0.453 0.000 1.251 126 I HN 0.452 nan 8.210 nan 0.000 0.424 127 P HA 0.123 nan 4.420 nan 0.000 0.270 127 P C 0.407 177.458 177.300 -0.416 0.000 1.223 127 P CA -0.082 62.574 63.100 -0.740 0.000 0.785 127 P CB 0.815 31.930 31.700 -0.975 0.000 0.923 128 S N 0.726 116.270 115.700 -0.260 0.000 2.400 128 S HA -0.174 4.296 4.470 0.000 0.000 0.232 128 S C 1.252 175.753 174.600 -0.164 0.000 1.025 128 S CA 1.776 59.866 58.200 -0.183 0.000 0.993 128 S CB -0.862 62.271 63.200 -0.112 0.000 0.808 128 S HN 0.708 nan 8.310 nan 0.000 0.478 129 D N 1.599 121.890 120.400 -0.182 0.000 2.363 129 D HA -0.044 4.597 4.640 0.000 0.000 0.226 129 D C 0.714 176.918 176.300 -0.160 0.000 1.020 129 D CA 0.115 54.029 54.000 -0.144 0.000 0.892 129 D CB -0.710 40.014 40.800 -0.127 0.000 0.900 129 D HN 0.415 nan 8.370 nan 0.000 0.531 130 L N 0.184 121.271 121.223 -0.227 0.000 4.232 130 L HA -0.297 4.043 4.340 0.000 0.000 0.415 130 L C 1.558 178.290 176.870 -0.230 0.000 1.168 130 L CA 0.623 55.330 54.840 -0.221 0.000 0.966 130 L CB -2.657 39.354 42.059 -0.081 0.000 2.052 130 L HN 0.263 nan 8.230 nan 0.000 0.887 131 S N -2.199 113.325 115.700 -0.293 0.000 2.461 131 S HA 0.083 4.553 4.470 0.000 0.000 0.228 131 S C 0.642 175.075 174.600 -0.278 0.000 1.005 131 S CA 0.682 58.735 58.200 -0.244 0.000 0.942 131 S CB 0.374 63.442 63.200 -0.220 0.000 0.776 131 S HN 0.664 nan 8.310 nan 0.000 0.514 132 E N 0.139 120.081 120.200 -0.430 0.000 2.446 132 E HA 0.546 4.897 4.350 0.000 0.000 0.276 132 E C -1.417 174.947 176.600 -0.393 0.000 0.969 132 E CA -0.914 55.255 56.400 -0.384 0.000 0.800 132 E CB 2.136 31.611 29.700 -0.375 0.000 1.341 132 E HN 0.321 nan 8.360 nan 0.000 0.460 133 T N -0.722 113.690 114.554 -0.236 0.000 2.886 133 T HA 0.676 5.026 4.350 0.000 0.000 0.292 133 T C -1.169 173.512 174.700 -0.032 0.000 1.012 133 T CA -0.829 61.161 62.100 -0.183 0.000 0.982 133 T CB 1.239 69.918 68.868 -0.314 0.000 1.018 133 T HN 0.267 nan 8.240 nan 0.000 0.451 134 L N 3.021 124.268 121.223 0.040 0.000 2.611 134 L HA 0.547 4.887 4.340 0.000 0.000 0.263 134 L C -1.321 175.583 176.870 0.056 0.000 0.969 134 L CA -0.775 54.106 54.840 0.069 0.000 0.894 134 L CB 1.237 43.405 42.059 0.183 0.000 1.229 134 L HN 0.849 nan 8.230 nan 0.000 0.416 135 I N 5.194 125.738 120.570 -0.044 0.000 2.436 135 I HA 0.228 4.399 4.170 0.000 0.000 0.289 135 I C 0.246 176.354 176.117 -0.014 0.000 1.083 135 I CA -0.007 61.249 61.300 -0.073 0.000 1.372 135 I CB 0.413 38.242 38.000 -0.285 0.000 1.408 135 I HN 0.539 nan 8.210 nan 0.000 0.516 136 E N 5.974 126.241 120.200 0.112 0.000 2.232 136 E HA 0.606 4.956 4.350 0.000 0.000 0.264 136 E C -0.887 175.796 176.600 0.139 0.000 0.973 136 E CA -0.807 55.718 56.400 0.207 0.000 0.849 136 E CB 2.748 32.718 29.700 0.451 0.000 1.198 136 E HN 0.184 nan 8.360 nan 0.000 0.407 137 V N 1.967 121.921 119.914 0.067 0.000 2.531 137 V HA 0.330 4.450 4.120 0.000 0.000 0.301 137 V C -1.228 174.825 176.094 -0.068 0.000 1.034 137 V CA -0.728 61.602 62.300 0.051 0.000 0.865 137 V CB 0.804 32.634 31.823 0.011 0.000 0.995 137 V HN 0.516 nan 8.190 nan 0.000 0.424 138 Y N 2.110 122.458 120.300 0.081 0.000 2.549 138 Y HA 0.847 5.397 4.550 0.000 0.000 0.339 138 Y C 0.352 176.420 175.900 0.281 0.000 1.053 138 Y CA -0.625 57.580 58.100 0.175 0.000 1.105 138 Y CB 2.277 40.864 38.460 0.212 0.000 1.258 138 Y HN 0.735 nan 8.280 nan 0.000 0.478 139 A N 1.088 124.195 122.820 0.478 0.000 2.475 139 A HA 0.692 5.012 4.320 0.000 0.000 0.301 139 A C -1.205 176.514 177.584 0.225 0.000 1.059 139 A CA -0.705 51.533 52.037 0.334 0.000 0.710 139 A CB 1.677 20.701 19.000 0.040 0.000 1.288 139 A HN 0.512 nan 8.150 nan 0.000 0.408 140 S N 0.381 115.991 115.700 -0.150 0.000 2.519 140 S HA 0.483 4.953 4.470 0.000 0.000 0.309 140 S C 0.375 174.843 174.600 -0.219 0.000 1.100 140 S CA -0.617 57.262 58.200 -0.536 0.000 1.059 140 S CB 0.757 63.154 63.200 -1.339 0.000 1.008 140 S HN 0.644 nan 8.310 nan 0.000 0.478 141 R N 1.874 122.297 120.500 -0.130 0.000 2.359 141 R HA 0.171 4.511 4.340 0.000 0.000 0.231 141 R C -0.408 175.864 176.300 -0.047 0.000 0.913 141 R CA 0.342 56.418 56.100 -0.041 0.000 1.075 141 R CB 0.129 30.433 30.300 0.007 0.000 1.087 141 R HN 0.656 nan 8.270 nan 0.000 0.515 142 D N -0.659 119.692 120.400 -0.081 0.000 2.819 142 D HA 0.093 4.733 4.640 0.000 0.000 0.326 142 D C -0.414 175.926 176.300 0.065 0.000 1.408 142 D CA -0.642 53.355 54.000 -0.006 0.000 0.811 142 D CB 0.086 40.890 40.800 0.006 0.000 1.148 142 D HN -0.151 nan 8.370 nan 0.000 0.457 143 K N -0.037 120.353 120.400 -0.018 0.000 3.160 143 K HA -0.108 4.212 4.320 0.000 0.000 0.280 143 K C 0.881 177.452 176.600 -0.048 0.000 1.154 143 K CA 0.631 56.922 56.287 0.007 0.000 0.822 143 K CB -1.715 30.838 32.500 0.089 0.000 1.239 143 K HN 0.646 nan 8.250 nan 0.000 0.489 144 G N -1.562 107.109 108.800 -0.215 0.000 2.159 144 G HA2 -0.288 3.672 3.960 0.000 0.000 0.170 144 G HA3 -0.288 3.672 3.960 0.000 0.000 0.170 144 G C 0.292 175.014 174.900 -0.298 0.000 1.007 144 G CA 0.114 45.030 45.100 -0.307 0.000 0.672 144 G HN 0.265 nan 8.290 nan 0.000 0.507 145 Y N 1.441 121.625 120.300 -0.194 0.000 2.347 145 Y HA 0.285 4.835 4.550 0.000 0.000 0.294 145 Y C 2.066 177.906 175.900 -0.100 0.000 1.117 145 Y CA 1.783 59.841 58.100 -0.070 0.000 1.184 145 Y CB 0.503 38.935 38.460 -0.047 0.000 1.047 145 Y HN 0.460 nan 8.280 nan 0.000 0.546 146 T N -3.556 110.905 114.554 -0.155 0.000 2.901 146 T HA 0.544 4.894 4.350 0.000 0.000 0.293 146 T C -1.310 173.104 174.700 -0.476 0.000 1.084 146 T CA -0.806 61.212 62.100 -0.138 0.000 1.008 146 T CB 1.840 70.705 68.868 -0.004 0.000 1.170 146 T HN 0.097 nan 8.240 nan 0.000 0.509 147 W N 0.372 121.752 121.300 0.134 0.000 3.127 147 W HA 0.580 5.240 4.660 0.000 0.000 0.330 147 W C -0.644 176.013 176.519 0.229 0.000 1.187 147 W CA -0.658 56.798 57.345 0.186 0.000 1.198 147 W CB 1.768 31.339 29.460 0.185 0.000 1.408 147 W HN 1.047 nan 8.180 nan 0.000 0.529 148 E N 1.658 122.157 120.200 0.499 0.000 2.293 148 E HA 0.478 4.828 4.350 0.000 0.000 0.270 148 E C -1.448 175.306 176.600 0.256 0.000 0.879 148 E CA -1.080 55.539 56.400 0.364 0.000 0.756 148 E CB 2.225 32.057 29.700 0.220 0.000 1.208 148 E HN 0.279 nan 8.360 nan 0.000 0.428 149 F N 3.454 123.332 119.950 -0.120 0.000 2.538 149 F HA 0.109 4.636 4.527 0.000 0.000 0.371 149 F C 0.053 175.626 175.800 -0.379 0.000 1.087 149 F CA 0.155 57.697 58.000 -0.763 0.000 1.250 149 F CB 1.028 39.684 39.000 -0.573 0.000 1.110 149 F HN 0.368 nan 8.300 nan 0.000 0.570 150 V N 3.143 122.348 119.914 -1.182 0.000 2.602 150 V HA 0.199 4.319 4.120 0.000 0.000 0.235 150 V C 0.304 175.701 176.094 -1.162 0.000 1.087 150 V CA 1.059 62.839 62.300 -0.867 0.000 1.117 150 V CB -0.061 31.421 31.823 -0.569 0.000 0.820 150 V HN 0.878 nan 8.190 nan 0.000 0.490 151 S N -1.171 113.778 115.700 -1.252 0.000 2.567 151 S HA 0.477 4.947 4.470 0.000 0.000 0.270 151 S C -1.415 172.995 174.600 -0.317 0.000 1.152 151 S CA -0.786 56.988 58.200 -0.711 0.000 0.835 151 S CB 1.524 64.692 63.200 -0.053 0.000 1.115 151 S HN 0.336 nan 8.310 nan 0.000 0.459 152 H N 1.191 120.348 119.070 0.144 0.000 2.604 152 H HA 0.473 5.029 4.556 0.000 0.000 0.306 152 H C 0.727 176.017 175.328 -0.063 0.000 1.075 152 H CA -0.355 55.769 56.048 0.126 0.000 1.357 152 H CB 1.449 31.299 29.762 0.147 0.000 1.426 152 H HN 0.482 nan 8.280 nan 0.000 0.470 153 V N 2.100 121.926 119.914 -0.147 0.000 2.521 153 V HA 0.232 4.352 4.120 0.000 0.000 0.239 153 V C 1.016 176.888 176.094 -0.371 0.000 1.053 153 V CA 1.022 62.978 62.300 -0.573 0.000 1.073 153 V CB 0.113 31.361 31.823 -0.958 0.000 0.746 153 V HN 0.818 nan 8.190 nan 0.000 0.476 154 A N 0.627 123.275 122.820 -0.287 0.000 2.442 154 A HA 0.698 5.018 4.320 0.000 0.000 0.284 154 A C -1.503 176.006 177.584 -0.125 0.000 1.058 154 A CA -0.303 51.608 52.037 -0.209 0.000 0.738 154 A CB 1.405 20.194 19.000 -0.351 0.000 1.242 154 A HN 0.227 nan 8.150 nan 0.000 0.421 155 L N 2.884 124.067 121.223 -0.066 0.000 2.282 155 L HA 0.879 5.219 4.340 0.000 0.000 0.288 155 L C 0.379 177.226 176.870 -0.039 0.000 1.033 155 L CA 0.543 55.358 54.840 -0.041 0.000 0.807 155 L CB 1.358 43.395 42.059 -0.035 0.000 1.209 155 L HN 0.885 nan 8.230 nan 0.000 0.423 156 G N 2.340 111.104 108.800 -0.060 0.000 3.022 156 G HA2 0.667 4.627 3.960 0.000 0.000 0.284 156 G HA3 0.667 4.627 3.960 0.000 0.000 0.284 156 G C -0.571 174.265 174.900 -0.107 0.000 1.375 156 G CA -0.331 44.717 45.100 -0.086 0.000 0.902 156 G HN 0.934 nan 8.290 nan 0.000 0.538 157 G N -1.327 107.398 108.800 -0.124 0.000 2.773 157 G HA2 0.469 4.429 3.960 0.000 0.000 0.186 157 G HA3 0.469 4.429 3.960 0.000 0.000 0.186 157 G C -0.224 174.571 174.900 -0.176 0.000 1.411 157 G CA -0.344 44.684 45.100 -0.120 0.000 1.054 157 G HN 0.681 nan 8.290 nan 0.000 0.579 158 E N 0.203 120.329 120.200 -0.123 0.000 2.415 158 E HA 0.344 4.694 4.350 0.000 0.000 0.263 158 E C 0.512 177.043 176.600 -0.115 0.000 0.995 158 E CA -0.215 56.118 56.400 -0.111 0.000 0.915 158 E CB 0.687 30.361 29.700 -0.043 0.000 0.951 158 E HN 0.412 nan 8.360 nan 0.000 0.449 159 A N 6.673 129.423 122.820 -0.116 0.000 2.958 159 A HA 0.218 4.538 4.320 0.000 0.000 0.247 159 A C -0.439 177.369 177.584 0.372 0.000 1.679 159 A CA -0.067 51.944 52.037 -0.044 0.000 1.345 159 A CB -0.619 18.379 19.000 -0.002 0.000 1.013 159 A HN 0.528 nan 8.150 nan 0.000 0.641 160 L N 0.590 122.029 121.223 0.361 0.000 2.365 160 L HA 0.420 4.760 4.340 0.000 0.000 0.273 160 L C -2.100 175.079 176.870 0.515 0.000 1.000 160 L CA -2.181 52.906 54.840 0.412 0.000 0.819 160 L CB 2.750 44.934 42.059 0.209 0.000 1.284 160 L HN 0.081 nan 8.230 nan 0.000 0.418 161 P HA 0.086 nan 4.420 nan 0.000 0.228 161 P C -1.072 176.341 177.300 0.189 0.000 1.748 161 P CA -0.193 63.062 63.100 0.257 0.000 0.909 161 P CB -0.257 31.415 31.700 -0.047 0.000 1.882 162 N N 1.950 120.777 118.700 0.212 0.000 2.405 162 N HA 0.301 5.041 4.740 0.000 0.000 0.299 162 N C -2.537 173.074 175.510 0.169 0.000 1.075 162 N CA -2.361 50.785 53.050 0.161 0.000 0.884 162 N CB 0.471 39.041 38.487 0.138 0.000 1.194 162 N HN 0.150 nan 8.380 nan 0.000 0.491 163 P HA 0.076 nan 4.420 nan 0.000 0.263 163 P C 0.709 178.154 177.300 0.242 0.000 1.195 163 P CA 0.587 63.801 63.100 0.190 0.000 0.762 163 P CB 0.479 32.393 31.700 0.358 0.000 0.799 164 G N 2.272 111.213 108.800 0.234 0.000 2.259 164 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 164 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 164 G C 0.090 175.072 174.900 0.136 0.000 1.001 164 G CA -0.230 45.002 45.100 0.220 0.000 0.627 164 G HN 0.463 nan 8.290 nan 0.000 0.501 165 L N 0.987 122.284 121.223 0.123 0.000 2.479 165 L HA 0.582 4.922 4.340 0.000 0.000 0.248 165 L C 1.623 178.536 176.870 0.072 0.000 1.205 165 L CA 0.604 55.496 54.840 0.087 0.000 0.817 165 L CB 0.767 42.883 42.059 0.094 0.000 1.162 165 L HN 0.368 nan 8.230 nan 0.000 0.486 166 T N -3.056 111.512 114.554 0.023 0.000 3.487 166 T HA 0.310 4.660 4.350 0.000 0.000 0.287 166 T C -2.469 172.184 174.700 -0.078 0.000 1.004 166 T CA -1.174 60.925 62.100 -0.001 0.000 0.977 166 T CB 0.044 68.912 68.868 0.001 0.000 1.180 166 T HN 0.247 nan 8.240 nan 0.000 0.490 167 P HA 0.430 nan 4.420 nan 0.000 0.274 167 P C 0.184 177.201 177.300 -0.470 0.000 1.237 167 P CA -0.300 62.527 63.100 -0.456 0.000 0.793 167 P CB 1.586 32.770 31.700 -0.861 0.000 0.977 168 V N -1.217 118.402 119.914 -0.492 0.000 2.732 168 V HA 0.802 4.923 4.120 0.000 0.000 0.310 168 V C -1.238 174.677 176.094 -0.298 0.000 1.053 168 V CA -0.765 61.400 62.300 -0.225 0.000 0.957 168 V CB 1.196 32.996 31.823 -0.038 0.000 1.018 168 V HN 0.600 nan 8.190 nan 0.000 0.452 169 W N -0.136 121.292 121.300 0.214 0.000 3.137 169 W HA 0.713 5.373 4.660 0.000 0.000 0.324 169 W C -0.239 176.409 176.519 0.215 0.000 1.253 169 W CA -0.696 56.761 57.345 0.186 0.000 1.183 169 W CB 0.974 30.543 29.460 0.181 0.000 1.424 169 W HN 0.752 nan 8.180 nan 0.000 0.566 170 E N 0.360 120.819 120.200 0.432 0.000 2.264 170 E HA -0.170 4.180 4.350 0.000 0.000 0.223 170 E C -2.416 174.403 176.600 0.365 0.000 1.220 170 E CA -0.066 56.560 56.400 0.376 0.000 0.692 170 E CB -1.181 28.743 29.700 0.374 0.000 1.203 170 E HN 0.056 nan 8.360 nan 0.000 0.384 171 P HA 0.105 nan 4.420 nan 0.000 0.268 171 P C -0.681 176.828 177.300 0.348 0.000 1.205 171 P CA 0.292 63.548 63.100 0.259 0.000 0.771 171 P CB 0.411 32.167 31.700 0.094 0.000 0.858 172 F N 3.373 123.456 119.950 0.221 0.000 2.561 172 F HA 0.477 5.004 4.527 0.000 0.000 0.313 172 F C -1.385 174.530 175.800 0.191 0.000 1.126 172 F CA -0.944 57.171 58.000 0.193 0.000 0.918 172 F CB 1.379 40.471 39.000 0.154 0.000 1.199 172 F HN 0.086 nan 8.300 nan 0.000 0.444 173 L N 6.647 127.553 121.223 -0.528 0.000 2.325 173 L HA 0.708 5.048 4.340 0.000 0.000 0.278 173 L C -0.572 175.853 176.870 -0.741 0.000 1.023 173 L CA -0.623 53.901 54.840 -0.527 0.000 0.811 173 L CB 1.938 43.573 42.059 -0.708 0.000 1.249 173 L HN 0.761 nan 8.230 nan 0.000 0.431 174 M N 1.075 120.458 119.600 -0.362 0.000 2.414 174 M HA 0.360 4.840 4.480 0.000 0.000 0.287 174 M C -1.442 174.885 176.300 0.045 0.000 1.181 174 M CA -0.278 54.965 55.300 -0.094 0.000 0.933 174 M CB 2.506 35.304 32.600 0.331 0.000 1.732 174 M HN 0.496 nan 8.290 nan 0.000 0.486 175 T N 3.270 117.977 114.554 0.255 0.000 2.856 175 T HA 0.422 4.772 4.350 0.000 0.000 0.292 175 T C -1.644 173.278 174.700 0.370 0.000 0.980 175 T CA 0.099 62.405 62.100 0.343 0.000 1.091 175 T CB 0.447 69.626 68.868 0.517 0.000 0.936 175 T HN 0.456 nan 8.240 nan 0.000 0.503 176 Y N 3.599 123.996 120.300 0.161 0.000 2.349 176 Y HA 0.401 4.951 4.550 0.000 0.000 0.324 176 Y C 0.542 176.518 175.900 0.126 0.000 1.005 176 Y CA -1.053 57.114 58.100 0.112 0.000 1.240 176 Y CB 0.205 38.646 38.460 -0.032 0.000 1.117 176 Y HN 0.817 nan 8.280 nan 0.000 0.463 177 K N 1.284 121.520 120.400 -0.274 0.000 1.751 177 K HA -0.286 4.034 4.320 0.000 0.000 0.134 177 K C 1.011 177.589 176.600 -0.037 0.000 1.167 177 K CA 1.827 57.960 56.287 -0.255 0.000 0.330 177 K CB -0.808 31.407 32.500 -0.474 0.000 0.663 177 K HN 0.751 nan 8.250 nan 0.000 0.817 178 E N 3.012 123.200 120.200 -0.021 0.000 2.489 178 E HA 0.050 4.400 4.350 0.000 0.000 0.193 178 E C -0.291 176.482 176.600 0.288 0.000 1.057 178 E CA 0.870 57.316 56.400 0.076 0.000 0.866 178 E CB 0.275 29.987 29.700 0.021 0.000 0.916 178 E HN 0.295 nan 8.360 nan 0.000 0.500 179 K N 0.653 121.213 120.400 0.266 0.000 2.203 179 K HA 0.434 4.754 4.320 0.000 0.000 0.251 179 K C -0.993 175.667 176.600 0.101 0.000 0.944 179 K CA -1.077 55.329 56.287 0.198 0.000 0.829 179 K CB 1.787 34.354 32.500 0.113 0.000 1.125 179 K HN -0.027 nan 8.250 nan 0.000 0.430 180 L N 4.054 125.075 121.223 -0.337 0.000 2.287 180 L HA 0.475 4.815 4.340 0.000 0.000 0.287 180 L C -1.208 175.541 176.870 -0.201 0.000 1.022 180 L CA -0.219 54.329 54.840 -0.487 0.000 0.814 180 L CB 0.840 42.247 42.059 -1.087 0.000 1.217 180 L HN 0.511 nan 8.230 nan 0.000 0.420 181 I N 5.944 126.437 120.570 -0.128 0.000 2.354 181 I HA 0.345 4.515 4.170 0.000 0.000 0.292 181 I C -0.658 175.382 176.117 -0.128 0.000 0.989 181 I CA -0.525 60.676 61.300 -0.166 0.000 1.188 181 I CB 1.718 39.462 38.000 -0.427 0.000 1.342 181 I HN 0.500 nan 8.210 nan 0.000 0.457 182 L N 7.435 128.654 121.223 -0.007 0.000 2.294 182 L HA 0.474 4.814 4.340 0.000 0.000 0.283 182 L C -1.141 175.811 176.870 0.137 0.000 1.015 182 L CA -0.422 54.451 54.840 0.055 0.000 0.831 182 L CB 0.515 42.556 42.059 -0.029 0.000 1.217 182 L HN 0.435 nan 8.230 nan 0.000 0.420 183 Y N 4.790 125.291 120.300 0.335 0.000 2.310 183 Y HA 0.497 5.047 4.550 0.000 0.000 0.326 183 Y C -0.080 176.100 175.900 0.467 0.000 1.151 183 Y CA -0.108 58.223 58.100 0.385 0.000 1.195 183 Y CB 0.947 39.630 38.460 0.371 0.000 1.210 183 Y HN 0.545 nan 8.280 nan 0.000 0.483 184 Y N -2.599 117.898 120.300 0.327 0.000 2.871 184 Y HA 0.721 5.271 4.550 0.000 0.000 0.331 184 Y C -1.313 174.718 175.900 0.220 0.000 1.378 184 Y CA -1.648 56.599 58.100 0.245 0.000 1.079 184 Y CB 0.755 39.318 38.460 0.172 0.000 1.441 184 Y HN 0.322 nan 8.280 nan 0.000 0.446 185 S N 1.255 117.202 115.700 0.412 0.000 2.451 185 S HA 0.461 4.931 4.470 0.000 0.000 0.301 185 S C -1.674 173.165 174.600 0.399 0.000 1.116 185 S CA -0.483 57.915 58.200 0.330 0.000 1.093 185 S CB 1.230 64.670 63.200 0.400 0.000 1.017 185 S HN 0.605 nan 8.310 nan 0.000 0.482 186 D N 1.121 121.644 120.400 0.205 0.000 2.788 186 D HA 0.232 4.872 4.640 0.000 0.000 0.247 186 D C -0.173 176.199 176.300 0.119 0.000 1.236 186 D CA -0.399 53.691 54.000 0.151 0.000 0.898 186 D CB 1.385 42.176 40.800 -0.016 0.000 1.401 186 D HN 0.447 nan 8.370 nan 0.000 0.549 187 Q N 2.001 121.874 119.800 0.121 0.000 2.282 187 Q HA 0.186 4.526 4.340 0.000 0.000 0.206 187 Q C 1.357 177.394 176.000 0.062 0.000 0.878 187 Q CA -0.038 55.828 55.803 0.104 0.000 0.944 187 Q CB 0.984 29.811 28.738 0.149 0.000 1.100 187 Q HN 0.334 nan 8.270 nan 0.000 0.509 188 R N 0.775 121.304 120.500 0.047 0.000 2.073 188 R HA -0.073 4.268 4.340 0.000 0.000 0.229 188 R C 0.587 176.911 176.300 0.041 0.000 1.120 188 R CA 0.994 57.115 56.100 0.036 0.000 0.967 188 R CB 0.058 30.377 30.300 0.031 0.000 0.862 188 R HN 0.027 nan 8.270 nan 0.000 0.436 189 D N 1.436 121.860 120.400 0.040 0.000 2.524 189 D HA -0.004 4.636 4.640 0.000 0.000 0.222 189 D C -0.570 175.774 176.300 0.073 0.000 1.142 189 D CA -0.313 53.714 54.000 0.044 0.000 0.973 189 D CB -0.073 40.741 40.800 0.025 0.000 1.025 189 D HN 0.158 nan 8.370 nan 0.000 0.519 190 N N 1.530 120.281 118.700 0.085 0.000 2.338 190 N HA 0.138 4.878 4.740 0.000 0.000 0.251 190 N C 1.002 176.615 175.510 0.172 0.000 1.199 190 N CA -0.264 52.864 53.050 0.131 0.000 0.879 190 N CB 0.372 38.940 38.487 0.135 0.000 1.159 190 N HN 0.129 nan 8.380 nan 0.000 0.514 191 A N -0.253 122.627 122.820 0.100 0.000 1.972 191 A HA -0.041 4.279 4.320 0.000 0.000 0.219 191 A C 1.779 179.387 177.584 0.041 0.000 1.169 191 A CA 1.779 53.849 52.037 0.054 0.000 0.635 191 A CB -0.363 18.651 19.000 0.022 0.000 0.810 191 A HN 0.380 nan 8.150 nan 0.000 0.446 192 T N -2.013 112.563 114.554 0.037 0.000 3.075 192 T HA 0.217 4.567 4.350 0.000 0.000 0.251 192 T C 0.223 174.808 174.700 -0.191 0.000 0.979 192 T CA -0.052 61.968 62.100 -0.133 0.000 1.033 192 T CB 0.050 68.734 68.868 -0.308 0.000 1.104 192 T HN 0.537 nan 8.240 nan 0.000 0.473 193 H N 0.940 120.065 119.070 0.091 0.000 2.538 193 H HA 0.385 4.941 4.556 0.000 0.000 0.353 193 H C 0.892 176.047 175.328 -0.288 0.000 1.109 193 H CA -0.181 55.822 56.048 -0.075 0.000 1.192 193 H CB 1.964 31.690 29.762 -0.059 0.000 1.555 193 H HN 0.190 nan 8.280 nan 0.000 0.518 194 S N 1.858 117.192 115.700 -0.611 0.000 2.436 194 S HA -0.067 4.403 4.470 0.000 0.000 0.228 194 S C 0.711 175.222 174.600 -0.148 0.000 1.014 194 S CA 0.467 58.283 58.200 -0.640 0.000 0.950 194 S CB 0.533 63.189 63.200 -0.906 0.000 0.784 194 S HN 0.705 nan 8.310 nan 0.000 0.504 195 Q N -0.028 119.740 119.800 -0.053 0.000 2.320 195 Q HA 0.508 4.848 4.340 0.000 0.000 0.272 195 Q C -2.035 173.972 176.000 0.011 0.000 1.023 195 Q CA -0.670 55.163 55.803 0.049 0.000 0.855 195 Q CB 1.427 30.241 28.738 0.127 0.000 1.367 195 Q HN 0.237 nan 8.270 nan 0.000 0.406 196 K N 2.618 123.006 120.400 -0.020 0.000 2.395 196 K HA 0.547 4.867 4.320 0.000 0.000 0.247 196 K C -1.068 175.474 176.600 -0.096 0.000 0.973 196 K CA -0.872 55.340 56.287 -0.124 0.000 0.828 196 K CB 1.870 34.254 32.500 -0.193 0.000 1.272 196 K HN 0.503 nan 8.250 nan 0.000 0.439 197 L N 2.412 123.550 121.223 -0.142 0.000 2.292 197 L HA 0.459 4.799 4.340 0.000 0.000 0.284 197 L C -0.226 176.570 176.870 -0.124 0.000 1.065 197 L CA -0.657 54.132 54.840 -0.086 0.000 0.806 197 L CB 1.336 43.361 42.059 -0.057 0.000 1.175 197 L HN 0.446 nan 8.230 nan 0.000 0.431 198 V N 0.291 120.099 119.914 -0.176 0.000 3.181 198 V HA 0.697 4.817 4.120 0.000 0.000 0.308 198 V C -1.180 174.771 176.094 -0.238 0.000 1.214 198 V CA -0.592 61.536 62.300 -0.285 0.000 1.053 198 V CB 2.143 33.688 31.823 -0.463 0.000 1.069 198 V HN 0.906 nan 8.190 nan 0.000 0.441 199 H N 0.504 119.434 119.070 -0.233 0.000 3.008 199 H HA 0.728 5.284 4.556 0.000 0.000 0.354 199 H C -1.738 173.559 175.328 -0.052 0.000 1.252 199 H CA -0.874 55.078 56.048 -0.160 0.000 1.117 199 H CB 2.449 32.019 29.762 -0.320 0.000 1.857 199 H HN 0.790 nan 8.280 nan 0.000 0.547 200 Q N 0.961 120.904 119.800 0.238 0.000 2.423 200 Q HA 0.423 4.763 4.340 0.000 0.000 0.278 200 Q C -0.870 175.385 176.000 0.425 0.000 1.097 200 Q CA -1.092 54.882 55.803 0.285 0.000 0.809 200 Q CB 3.075 31.977 28.738 0.274 0.000 1.391 200 Q HN 0.847 nan 8.270 nan 0.000 0.428 201 T N -2.011 112.768 114.554 0.374 0.000 2.932 201 T HA 0.776 5.126 4.350 0.000 0.000 0.289 201 T C -0.404 174.320 174.700 0.039 0.000 1.039 201 T CA -0.644 61.578 62.100 0.203 0.000 1.024 201 T CB 2.107 71.041 68.868 0.109 0.000 1.090 201 T HN 0.491 nan 8.240 nan 0.000 0.496 202 T N -0.294 114.098 114.554 -0.269 0.000 2.889 202 T HA 0.565 4.915 4.350 0.000 0.000 0.315 202 T C 0.600 175.102 174.700 -0.331 0.000 1.291 202 T CA 0.042 61.823 62.100 -0.532 0.000 1.028 202 T CB 1.625 69.685 68.868 -1.346 0.000 1.235 202 T HN 1.042 nan 8.240 nan 0.000 0.491 203 T N -1.034 113.411 114.554 -0.181 0.000 3.040 203 T HA 0.248 4.598 4.350 0.000 0.000 0.266 203 T C 0.545 175.326 174.700 0.134 0.000 1.005 203 T CA 0.582 62.724 62.100 0.070 0.000 0.906 203 T CB 0.071 68.980 68.868 0.069 0.000 1.082 203 T HN 0.638 nan 8.240 nan 0.000 0.531 204 D N 0.389 120.754 120.400 -0.059 0.000 2.516 204 D HA 0.171 4.811 4.640 0.000 0.000 0.241 204 D C 1.049 177.331 176.300 -0.030 0.000 1.246 204 D CA -0.447 53.559 54.000 0.010 0.000 0.808 204 D CB -0.549 40.242 40.800 -0.015 0.000 1.147 204 D HN 0.325 nan 8.370 nan 0.000 0.527 205 L N -0.923 120.124 121.223 -0.294 0.000 4.696 205 L HA -0.268 4.072 4.340 0.000 0.000 0.425 205 L C 1.001 177.693 176.870 -0.297 0.000 1.115 205 L CA 0.984 55.591 54.840 -0.389 0.000 0.996 205 L CB -0.657 41.280 42.059 -0.203 0.000 2.077 205 L HN 0.115 nan 8.230 nan 0.000 0.792 206 K N -0.428 119.795 120.400 -0.294 0.000 2.353 206 K HA 0.230 4.550 4.320 0.000 0.000 0.206 206 K C 0.753 177.260 176.600 -0.156 0.000 1.191 206 K CA 0.263 56.460 56.287 -0.149 0.000 0.897 206 K CB 0.290 32.761 32.500 -0.049 0.000 1.283 206 K HN 0.154 nan 8.250 nan 0.000 0.477 207 K N 0.853 121.123 120.400 -0.218 0.000 2.248 207 K HA 0.135 4.455 4.320 0.000 0.000 0.281 207 K C -1.220 175.213 176.600 -0.279 0.000 1.054 207 K CA -0.331 55.878 56.287 -0.131 0.000 0.903 207 K CB 0.514 32.970 32.500 -0.073 0.000 1.077 207 K HN -0.138 nan 8.250 nan 0.000 0.474 208 W N 2.574 123.873 121.300 -0.003 0.000 2.512 208 W HA 0.226 4.886 4.660 0.000 0.000 0.335 208 W C 0.669 177.191 176.519 0.005 0.000 1.088 208 W CA -0.575 56.768 57.345 -0.003 0.000 1.236 208 W CB 1.365 30.824 29.460 -0.001 0.000 1.307 208 W HN 0.616 nan 8.180 nan 0.000 0.567 209 S N 1.574 117.421 115.700 0.244 0.000 2.617 209 S HA 0.284 4.754 4.470 0.000 0.000 0.255 209 S C 0.236 174.911 174.600 0.124 0.000 1.318 209 S CA -0.607 57.676 58.200 0.138 0.000 0.978 209 S CB 0.450 63.714 63.200 0.106 0.000 0.961 209 S HN 0.453 nan 8.310 nan 0.000 0.582 210 K N 0.150 120.586 120.400 0.059 0.000 2.380 210 K HA 0.212 4.532 4.320 0.000 0.000 0.267 210 K C -0.545 176.048 176.600 -0.011 0.000 0.990 210 K CA -0.352 55.949 56.287 0.024 0.000 0.946 210 K CB 0.285 32.783 32.500 -0.005 0.000 0.937 210 K HN 0.425 nan 8.250 nan 0.000 0.491 211 V N 3.092 122.989 119.914 -0.028 0.000 2.585 211 V HA 0.023 4.143 4.120 0.000 0.000 0.296 211 V C 0.130 176.106 176.094 -0.198 0.000 1.035 211 V CA -0.165 62.075 62.300 -0.099 0.000 1.084 211 V CB 0.966 32.751 31.823 -0.064 0.000 0.953 211 V HN 0.380 nan 8.190 nan 0.000 0.483 212 V N 4.156 123.840 119.914 -0.383 0.000 2.495 212 V HA 0.359 4.479 4.120 0.000 0.000 0.298 212 V C -0.288 175.567 176.094 -0.398 0.000 1.031 212 V CA -0.962 61.075 62.300 -0.439 0.000 0.871 212 V CB 1.921 33.342 31.823 -0.669 0.000 0.988 212 V HN 0.804 nan 8.190 nan 0.000 0.432 213 D N 3.095 123.344 120.400 -0.251 0.000 2.390 213 D HA 0.186 4.826 4.640 0.000 0.000 0.249 213 D C 0.382 176.583 176.300 -0.165 0.000 1.144 213 D CA 0.036 53.911 54.000 -0.209 0.000 0.880 213 D CB 1.592 42.275 40.800 -0.195 0.000 1.182 213 D HN 0.521 nan 8.370 nan 0.000 0.451 214 D N 0.182 120.500 120.400 -0.137 0.000 2.394 214 D HA 0.040 4.680 4.640 0.000 0.000 0.226 214 D C 0.082 176.243 176.300 -0.232 0.000 0.990 214 D CA 0.774 54.702 54.000 -0.119 0.000 0.902 214 D CB 0.664 41.441 40.800 -0.038 0.000 1.038 214 D HN 0.235 nan 8.370 nan 0.000 0.499 215 T N 0.376 114.759 114.554 -0.285 0.000 3.291 215 T HA 0.375 4.726 4.350 0.000 0.000 0.344 215 T C -1.366 173.018 174.700 -0.527 0.000 1.293 215 T CA -0.913 60.922 62.100 -0.442 0.000 1.108 215 T CB 2.524 71.063 68.868 -0.549 0.000 1.231 215 T HN 0.045 nan 8.240 nan 0.000 0.474 216 K N 1.586 121.554 120.400 -0.719 0.000 2.546 216 K HA 0.708 5.028 4.320 0.000 0.000 0.264 216 K C -2.161 173.939 176.600 -0.833 0.000 0.937 216 K CA -1.032 54.804 56.287 -0.753 0.000 0.833 216 K CB 1.674 33.648 32.500 -0.877 0.000 1.378 216 K HN 0.417 nan 8.250 nan 0.000 0.432 217 Y N 0.436 120.611 120.300 -0.208 0.000 2.391 217 Y HA 0.452 5.002 4.550 0.000 0.000 0.341 217 Y C 0.095 176.129 175.900 0.223 0.000 0.965 217 Y CA -0.902 57.187 58.100 -0.018 0.000 1.067 217 Y CB 2.610 41.023 38.460 -0.079 0.000 1.199 217 Y HN 0.895 nan 8.280 nan 0.000 0.450 218 A N 2.499 125.524 122.820 0.342 0.000 2.958 218 A HA 0.136 4.456 4.320 0.000 0.000 0.247 218 A C -0.250 177.452 177.584 0.196 0.000 1.679 218 A CA 0.420 52.600 52.037 0.239 0.000 1.345 218 A CB -0.799 18.295 19.000 0.157 0.000 1.013 218 A HN 0.620 nan 8.150 nan 0.000 0.641 219 D N -1.223 119.320 120.400 0.240 0.000 2.855 219 D HA 0.132 4.772 4.640 0.000 0.000 0.241 219 D C 0.278 176.695 176.300 0.196 0.000 1.277 219 D CA -0.534 53.596 54.000 0.217 0.000 0.918 219 D CB 0.891 41.834 40.800 0.239 0.000 1.462 219 D HN 0.202 nan 8.370 nan 0.000 0.559 220 Y N 3.811 124.105 120.300 -0.011 0.000 2.139 220 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 220 Y C 0.949 176.708 175.900 -0.234 0.000 1.179 220 Y CA 1.994 59.958 58.100 -0.228 0.000 1.161 220 Y CB -0.093 38.053 38.460 -0.524 0.000 0.970 220 Y HN 0.516 nan 8.280 nan 0.000 0.511 221 Y N -0.246 120.153 120.300 0.165 0.000 2.490 221 Y HA 0.364 4.914 4.550 0.000 0.000 0.281 221 Y C 1.400 177.413 175.900 0.188 0.000 1.174 221 Y CA -0.135 58.043 58.100 0.129 0.000 1.295 221 Y CB -0.766 37.810 38.460 0.193 0.000 1.062 221 Y HN 0.101 nan 8.280 nan 0.000 0.522 222 A N 1.319 124.299 122.820 0.267 0.000 2.462 222 A HA 0.389 4.709 4.320 0.000 0.000 0.243 222 A C 0.510 178.224 177.584 0.216 0.000 1.076 222 A CA -0.242 51.952 52.037 0.262 0.000 0.773 222 A CB 0.145 19.331 19.000 0.309 0.000 1.010 222 A HN 0.472 nan 8.150 nan 0.000 0.493 223 R N 2.332 122.977 120.500 0.242 0.000 2.653 223 R HA 0.233 4.573 4.340 0.000 0.000 0.269 223 R C -2.906 173.543 176.300 0.248 0.000 1.603 223 R CA -1.471 54.770 56.100 0.236 0.000 1.671 223 R CB 1.189 31.680 30.300 0.319 0.000 1.300 223 R HN 0.565 nan 8.270 nan 0.000 0.668 224 P HA 0.123 nan 4.420 nan 0.000 0.268 224 P C -0.046 177.342 177.300 0.146 0.000 1.204 224 P CA 0.365 63.583 63.100 0.196 0.000 0.768 224 P CB 1.568 33.314 31.700 0.077 0.000 0.842 225 G N 1.935 110.840 108.800 0.175 0.000 2.576 225 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 225 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 225 G C -0.811 174.142 174.900 0.089 0.000 1.442 225 G CA -0.995 44.180 45.100 0.125 0.000 0.792 225 G HN 0.432 nan 8.290 nan 0.000 0.491 226 M N -0.313 119.326 119.600 0.065 0.000 3.044 226 M HA -0.110 4.370 4.480 0.000 0.000 0.177 226 M C -2.607 173.635 176.300 -0.097 0.000 1.219 226 M CA 0.120 55.430 55.300 0.018 0.000 0.764 226 M CB -1.842 30.736 32.600 -0.038 0.000 1.242 226 M HN 0.378 nan 8.290 nan 0.000 0.731 227 P HA 0.371 nan 4.420 nan 0.000 0.280 227 P C -0.131 176.816 177.300 -0.589 0.000 1.244 227 P CA 0.379 63.240 63.100 -0.398 0.000 0.784 227 P CB 1.372 32.941 31.700 -0.217 0.000 0.913 228 T N -0.329 113.685 114.554 -0.900 0.000 2.896 228 T HA 0.682 5.032 4.350 0.000 0.000 0.297 228 T C -0.741 173.317 174.700 -1.071 0.000 1.108 228 T CA -0.714 60.496 62.100 -1.484 0.000 1.004 228 T CB 1.220 69.219 68.868 -1.448 0.000 1.159 228 T HN 0.166 nan 8.240 nan 0.000 0.499 229 V N 0.209 119.535 119.914 -0.980 0.000 2.925 229 V HA 0.959 5.079 4.120 0.000 0.000 0.311 229 V C -0.270 175.859 176.094 0.059 0.000 1.104 229 V CA -0.964 61.170 62.300 -0.276 0.000 0.954 229 V CB 1.575 33.344 31.823 -0.090 0.000 1.022 229 V HN 1.510 nan 8.190 nan 0.000 0.427 230 A N 2.408 125.335 122.820 0.179 0.000 2.515 230 A HA 0.785 5.106 4.320 0.000 0.000 0.298 230 A C -0.965 176.755 177.584 0.227 0.000 1.059 230 A CA -0.790 51.405 52.037 0.263 0.000 0.698 230 A CB 1.923 21.066 19.000 0.238 0.000 1.289 230 A HN 0.771 nan 8.150 nan 0.000 0.404 231 K N 1.881 122.338 120.400 0.096 0.000 2.201 231 K HA 0.618 4.938 4.320 0.000 0.000 0.278 231 K C -0.970 175.285 176.600 -0.574 0.000 1.027 231 K CA -0.285 55.772 56.287 -0.383 0.000 0.909 231 K CB 0.422 32.699 32.500 -0.372 0.000 1.062 231 K HN 0.652 nan 8.250 nan 0.000 0.465 232 L N 5.718 126.542 121.223 -0.666 0.000 2.358 232 L HA 0.392 4.732 4.340 0.000 0.000 0.268 232 L C -1.417 174.987 176.870 -0.777 0.000 1.032 232 L CA -2.152 52.175 54.840 -0.854 0.000 0.805 232 L CB 1.327 43.125 42.059 -0.434 0.000 1.253 232 L HN 0.595 nan 8.230 nan 0.000 0.452 233 P HA -0.070 nan 4.420 nan 0.000 0.233 233 P C 0.297 177.463 177.300 -0.224 0.000 1.167 233 P CA 0.769 63.606 63.100 -0.438 0.000 0.770 233 P CB -0.057 31.517 31.700 -0.210 0.000 0.837 234 N N -0.306 118.271 118.700 -0.205 0.000 2.314 234 N HA -0.026 4.714 4.740 0.000 0.000 0.200 234 N C 0.329 175.774 175.510 -0.108 0.000 1.135 234 N CA -0.317 52.666 53.050 -0.112 0.000 0.835 234 N CB -1.221 37.224 38.487 -0.070 0.000 0.989 234 N HN -0.133 nan 8.380 nan 0.000 0.478 235 N N -0.236 118.359 118.700 -0.176 0.000 2.828 235 N HA -0.170 4.570 4.740 0.000 0.000 0.248 235 N C -0.991 174.450 175.510 -0.115 0.000 1.044 235 N CA 0.801 53.762 53.050 -0.148 0.000 0.851 235 N CB -1.001 37.463 38.487 -0.038 0.000 1.136 235 N HN 0.644 nan 8.380 nan 0.000 0.572 236 E N -0.674 119.444 120.200 -0.136 0.000 2.280 236 E HA 0.367 4.717 4.350 0.000 0.000 0.264 236 E C -0.485 176.036 176.600 -0.133 0.000 1.064 236 E CA -0.320 56.069 56.400 -0.019 0.000 0.900 236 E CB 0.697 30.421 29.700 0.040 0.000 1.123 236 E HN 0.114 nan 8.360 nan 0.000 0.418 237 Y N 0.376 120.752 120.300 0.126 0.000 2.468 237 Y HA 0.417 4.967 4.550 0.000 0.000 0.342 237 Y C -0.058 176.015 175.900 0.290 0.000 1.021 237 Y CA -0.782 57.441 58.100 0.204 0.000 1.079 237 Y CB 1.515 40.157 38.460 0.303 0.000 1.226 237 Y HN 0.358 nan 8.280 nan 0.000 0.460 238 I N 3.352 124.124 120.570 0.336 0.000 2.354 238 I HA 0.286 4.456 4.170 0.000 0.000 0.292 238 I C -1.622 174.548 176.117 0.087 0.000 0.989 238 I CA -0.814 60.626 61.300 0.234 0.000 1.188 238 I CB 0.689 38.774 38.000 0.142 0.000 1.342 238 I HN 0.660 nan 8.210 nan 0.000 0.457 239 Y N 7.397 127.546 120.300 -0.252 0.000 2.334 239 Y HA 0.596 5.146 4.550 0.000 0.000 0.336 239 Y C -1.268 174.547 175.900 -0.142 0.000 0.960 239 Y CA -0.521 57.237 58.100 -0.569 0.000 1.164 239 Y CB 1.306 38.837 38.460 -1.549 0.000 1.155 239 Y HN 0.264 nan 8.280 nan 0.000 0.478 240 V N 8.060 127.699 119.914 -0.458 0.000 2.604 240 V HA 0.563 4.684 4.120 0.000 0.000 0.305 240 V C -1.147 174.722 176.094 -0.376 0.000 1.043 240 V CA -0.844 61.263 62.300 -0.321 0.000 0.888 240 V CB 1.274 32.928 31.823 -0.282 0.000 0.995 240 V HN 0.747 nan 8.190 nan 0.000 0.429 241 Y N 1.014 121.102 120.300 -0.353 0.000 2.750 241 Y HA 0.701 5.252 4.550 0.000 0.000 0.335 241 Y C -0.676 175.145 175.900 -0.131 0.000 1.252 241 Y CA -1.502 56.424 58.100 -0.289 0.000 1.064 241 Y CB 1.246 39.514 38.460 -0.319 0.000 1.321 241 Y HN 0.693 nan 8.280 nan 0.000 0.451 242 E N 1.201 121.446 120.200 0.075 0.000 2.216 242 E HA 0.247 4.597 4.350 0.000 0.000 0.279 242 E C -1.749 174.997 176.600 0.243 0.000 0.997 242 E CA -0.931 55.511 56.400 0.069 0.000 0.817 242 E CB 1.885 31.653 29.700 0.113 0.000 1.096 242 E HN 0.675 nan 8.360 nan 0.000 0.393 243 Y N 3.123 123.341 120.300 -0.138 0.000 2.931 243 Y HA 0.376 4.926 4.550 0.000 0.000 0.330 243 Y C -0.030 175.574 175.900 -0.494 0.000 1.115 243 Y CA -1.689 56.236 58.100 -0.292 0.000 1.283 243 Y CB 0.374 38.383 38.460 -0.752 0.000 1.215 243 Y HN 0.744 nan 8.280 nan 0.000 0.534 244 G N 1.846 110.567 108.800 -0.132 0.000 2.313 244 G HA2 0.388 4.348 3.960 0.000 0.000 0.250 244 G HA3 0.388 4.348 3.960 0.000 0.000 0.250 244 G C 0.937 175.374 174.900 -0.773 0.000 1.281 244 G CA 0.279 44.857 45.100 -0.871 0.000 0.917 244 G HN 1.434 nan 8.290 nan 0.000 0.501 245 G N 1.139 108.954 108.800 -1.642 0.000 2.159 245 G HA2 0.044 4.004 3.960 0.000 0.000 0.256 245 G HA3 0.044 4.004 3.960 0.000 0.000 0.256 245 G C 0.946 175.232 174.900 -1.024 0.000 0.977 245 G CA 0.463 44.819 45.100 -1.239 0.000 0.652 245 G HN 1.680 nan 8.290 nan 0.000 0.531 246 G N 0.714 108.617 108.800 -1.495 0.000 2.562 246 G HA2 0.446 4.406 3.960 0.000 0.000 0.233 246 G HA3 0.446 4.406 3.960 0.000 0.000 0.233 246 G C -1.179 173.340 174.900 -0.636 0.000 1.266 246 G CA 0.177 44.206 45.100 -1.784 0.000 0.852 246 G HN 0.367 nan 8.290 nan 0.000 0.581 247 P HA 0.121 nan 4.420 nan 0.000 0.272 247 P C -0.233 177.126 177.300 0.097 0.000 1.223 247 P CA -0.246 62.797 63.100 -0.095 0.000 0.784 247 P CB 0.429 32.102 31.700 -0.046 0.000 0.923 248 N N -1.816 116.876 118.700 -0.013 0.000 2.771 248 N HA -0.097 4.643 4.740 0.000 0.000 0.249 248 N C -2.250 173.018 175.510 -0.403 0.000 1.069 248 N CA -0.228 52.758 53.050 -0.107 0.000 0.688 248 N CB -1.586 36.886 38.487 -0.024 0.000 0.928 248 N HN 0.472 nan 8.380 nan 0.000 0.551 249 P HA 0.093 nan 4.420 nan 0.000 0.266 249 P C -2.283 174.532 177.300 -0.810 0.000 1.195 249 P CA -0.451 61.956 63.100 -1.155 0.000 0.768 249 P CB 0.252 31.626 31.700 -0.543 0.000 0.838 250 P HA 0.110 nan 4.420 nan 0.000 0.274 250 P C -0.311 176.805 177.300 -0.306 0.000 1.237 250 P CA -0.324 62.465 63.100 -0.519 0.000 0.793 250 P CB 0.312 31.731 31.700 -0.468 0.000 0.977 251 A N 1.351 124.043 122.820 -0.214 0.000 2.592 251 A HA 0.301 4.621 4.320 0.000 0.000 0.250 251 A C 1.465 178.977 177.584 -0.119 0.000 1.017 251 A CA 0.979 52.931 52.037 -0.141 0.000 0.794 251 A CB -1.781 17.156 19.000 -0.106 0.000 0.917 251 A HN 1.019 nan 8.150 nan 0.000 0.515 252 G N 0.783 109.524 108.800 -0.097 0.000 2.132 252 G HA2 0.011 3.971 3.960 0.000 0.000 0.234 252 G HA3 0.011 3.971 3.960 0.000 0.000 0.234 252 G C 0.229 175.092 174.900 -0.060 0.000 0.989 252 G CA 0.737 45.796 45.100 -0.067 0.000 0.676 252 G HN 2.167 nan 8.290 nan 0.000 0.522 253 S N -0.859 114.788 115.700 -0.088 0.000 2.541 253 S HA 0.636 5.106 4.470 0.000 0.000 0.280 253 S C 0.039 174.600 174.600 -0.064 0.000 1.112 253 S CA -0.046 58.118 58.200 -0.059 0.000 0.925 253 S CB 1.646 64.801 63.200 -0.075 0.000 1.067 253 S HN 0.034 nan 8.310 nan 0.000 0.479 254 D N 1.922 122.327 120.400 0.008 0.000 2.369 254 D HA 0.207 4.847 4.640 0.000 0.000 0.211 254 D C -0.916 175.453 176.300 0.116 0.000 1.077 254 D CA 0.642 54.657 54.000 0.025 0.000 0.842 254 D CB 0.367 41.186 40.800 0.032 0.000 0.947 254 D HN 0.549 nan 8.370 nan 0.000 0.509 255 Y N 0.819 121.109 120.300 -0.017 0.000 2.357 255 Y HA 0.331 4.881 4.550 0.000 0.000 0.319 255 Y C -1.807 174.179 175.900 0.143 0.000 1.225 255 Y CA -1.202 56.907 58.100 0.014 0.000 1.095 255 Y CB 1.126 39.572 38.460 -0.024 0.000 1.302 255 Y HN -0.092 nan 8.280 nan 0.000 0.429 256 W N 5.161 126.188 121.300 -0.455 0.000 3.003 256 W HA 0.632 5.292 4.660 0.000 0.000 0.362 256 W C -2.387 173.812 176.519 -0.532 0.000 1.213 256 W CA -2.361 54.861 57.345 -0.205 0.000 1.157 256 W CB 0.386 29.797 29.460 -0.082 0.000 1.493 256 W HN 0.455 nan 8.180 nan 0.000 0.589 257 F N 2.676 122.373 119.950 -0.421 0.000 2.597 257 F HA 0.291 4.818 4.527 0.000 0.000 0.336 257 F C -2.026 173.369 175.800 -0.675 0.000 1.432 257 F CA -1.898 55.828 58.000 -0.457 0.000 1.120 257 F CB 0.366 39.280 39.000 -0.145 0.000 1.253 257 F HN -0.330 nan 8.300 nan 0.000 0.546 258 P HA -0.002 nan 4.420 nan 0.000 0.269 258 P C -0.073 176.987 177.300 -0.401 0.000 1.209 258 P CA 0.213 62.715 63.100 -0.998 0.000 0.776 258 P CB 1.665 32.612 31.700 -1.254 0.000 0.876 259 V N 4.309 123.981 119.914 -0.404 0.000 2.455 259 V HA 0.127 4.247 4.120 0.000 0.000 0.273 259 V C 0.061 175.937 176.094 -0.363 0.000 1.045 259 V CA 0.463 62.549 62.300 -0.356 0.000 0.976 259 V CB -0.922 30.636 31.823 -0.442 0.000 0.993 259 V HN 0.446 nan 8.190 nan 0.000 0.475 260 Y N 4.521 124.446 120.300 -0.625 0.000 2.633 260 Y HA 0.796 5.346 4.550 0.000 0.000 0.339 260 Y C -0.184 175.336 175.900 -0.633 0.000 1.045 260 Y CA -1.031 56.678 58.100 -0.651 0.000 1.098 260 Y CB 2.180 40.176 38.460 -0.774 0.000 1.296 260 Y HN 0.689 nan 8.280 nan 0.000 0.494 261 Y N -1.865 118.309 120.300 -0.211 0.000 2.656 261 Y HA 0.857 5.407 4.550 0.000 0.000 0.334 261 Y C -1.621 174.466 175.900 0.311 0.000 1.179 261 Y CA -1.771 56.342 58.100 0.022 0.000 1.050 261 Y CB 1.461 39.938 38.460 0.029 0.000 1.308 261 Y HN 0.529 nan 8.280 nan 0.000 0.456 262 R N 1.379 122.172 120.500 0.487 0.000 2.771 262 R HA 0.778 5.118 4.340 0.000 0.000 0.274 262 R C -1.869 174.733 176.300 0.504 0.000 0.987 262 R CA -1.051 55.312 56.100 0.439 0.000 0.908 262 R CB 2.775 33.307 30.300 0.387 0.000 1.213 262 R HN 0.720 nan 8.270 nan 0.000 0.468 263 L N 0.522 122.049 121.223 0.507 0.000 2.365 263 L HA 0.669 5.009 4.340 0.000 0.000 0.273 263 L C -0.468 176.652 176.870 0.415 0.000 1.000 263 L CA -0.631 54.492 54.840 0.471 0.000 0.819 263 L CB 2.190 44.472 42.059 0.372 0.000 1.284 263 L HN 0.553 nan 8.230 nan 0.000 0.418 264 S N 0.812 116.755 115.700 0.406 0.000 2.542 264 S HA 0.210 4.680 4.470 0.000 0.000 0.276 264 S C 0.178 174.857 174.600 0.131 0.000 1.148 264 S CA -0.703 57.589 58.200 0.153 0.000 0.886 264 S CB 1.900 65.000 63.200 -0.167 0.000 1.109 264 S HN 0.752 nan 8.310 nan 0.000 0.458 265 K N 1.772 122.210 120.400 0.063 0.000 2.097 265 K HA -0.017 4.303 4.320 0.000 0.000 0.205 265 K C -0.059 176.572 176.600 0.053 0.000 1.050 265 K CA 1.162 57.512 56.287 0.105 0.000 0.938 265 K CB 0.041 32.584 32.500 0.072 0.000 0.718 265 K HN 0.557 nan 8.250 nan 0.000 0.442 266 D N 0.445 120.743 120.400 -0.170 0.000 2.414 266 D HA 0.136 4.776 4.640 0.000 0.000 0.232 266 D C -2.118 173.720 176.300 -0.769 0.000 1.070 266 D CA -2.510 51.224 54.000 -0.443 0.000 0.839 266 D CB 1.925 42.566 40.800 -0.266 0.000 1.079 266 D HN 0.015 nan 8.370 nan 0.000 0.521 267 P HA 0.026 nan 4.420 nan 0.000 0.249 267 P C 0.528 177.324 177.300 -0.840 0.000 1.229 267 P CA 0.461 62.894 63.100 -1.113 0.000 0.788 267 P CB 0.442 31.557 31.700 -0.975 0.000 1.072 268 Q N -0.171 119.204 119.800 -0.708 0.000 2.360 268 Q HA 0.117 4.457 4.340 0.000 0.000 0.202 268 Q C 0.851 176.699 176.000 -0.253 0.000 0.915 268 Q CA 0.528 56.091 55.803 -0.399 0.000 0.943 268 Q CB 0.213 28.825 28.738 -0.210 0.000 1.064 268 Q HN 0.262 nan 8.270 nan 0.000 0.511 269 K N -0.180 119.915 120.400 -0.510 0.000 3.084 269 K HA 0.173 4.493 4.320 0.000 0.000 0.210 269 K C -0.282 176.076 176.600 -0.402 0.000 1.137 269 K CA -0.192 55.882 56.287 -0.356 0.000 1.010 269 K CB 0.528 32.869 32.500 -0.265 0.000 0.806 269 K HN 0.033 nan 8.250 nan 0.000 0.460 270 F N 0.313 120.142 119.950 -0.203 0.000 2.502 270 F HA -0.089 4.438 4.527 0.000 0.000 0.298 270 F C 1.849 177.520 175.800 -0.216 0.000 1.111 270 F CA 0.294 58.138 58.000 -0.260 0.000 1.445 270 F CB -0.105 38.536 39.000 -0.598 0.000 1.081 270 F HN 0.154 nan 8.300 nan 0.000 0.558 271 L N 1.401 122.579 121.223 -0.076 0.000 2.083 271 L HA -0.197 4.143 4.340 0.000 0.000 0.209 271 L C 2.135 178.941 176.870 -0.107 0.000 1.083 271 L CA 1.737 56.502 54.840 -0.124 0.000 0.752 271 L CB -0.825 41.150 42.059 -0.139 0.000 0.899 271 L HN 0.229 nan 8.230 nan 0.000 0.433 272 N N -1.658 116.995 118.700 -0.078 0.000 2.398 272 N HA -0.042 4.698 4.740 0.000 0.000 0.188 272 N C -0.163 175.326 175.510 -0.035 0.000 1.122 272 N CA 0.185 53.197 53.050 -0.063 0.000 0.866 272 N CB -0.143 38.310 38.487 -0.056 0.000 0.970 272 N HN 0.137 nan 8.380 nan 0.000 0.462 273 K N 0.929 121.325 120.400 -0.007 0.000 2.110 273 K HA 0.481 4.801 4.320 0.000 0.000 0.263 273 K C -0.264 176.340 176.600 0.006 0.000 0.975 273 K CA -0.746 55.568 56.287 0.045 0.000 0.895 273 K CB 1.675 34.266 32.500 0.152 0.000 1.060 273 K HN 0.176 nan 8.250 nan 0.000 0.448 274 A N 3.030 125.847 122.820 -0.006 0.000 2.477 274 A HA 0.094 4.414 4.320 0.000 0.000 0.246 274 A C 0.274 177.739 177.584 -0.198 0.000 1.078 274 A CA -0.069 51.897 52.037 -0.119 0.000 0.770 274 A CB -0.548 18.392 19.000 -0.101 0.000 1.011 274 A HN 0.867 nan 8.150 nan 0.000 0.494 275 H N 0.906 119.833 119.070 -0.239 0.000 2.508 275 H HA 0.666 5.222 4.556 0.000 0.000 0.358 275 H C -0.992 173.939 175.328 -0.662 0.000 1.212 275 H CA -0.836 55.081 56.048 -0.220 0.000 1.356 275 H CB 0.909 30.786 29.762 0.192 0.000 1.525 275 H HN 0.710 nan 8.280 nan 0.000 0.578 276 H N 0.969 119.957 119.070 -0.136 0.000 2.947 276 H HA 0.078 4.634 4.556 0.000 0.000 0.354 276 H C -0.921 173.855 175.328 -0.920 0.000 1.085 276 H CA -0.740 54.983 56.048 -0.542 0.000 1.253 276 H CB 2.099 31.335 29.762 -0.876 0.000 1.757 276 H HN 0.688 nan 8.280 nan 0.000 0.523 277 Q N 3.068 122.274 119.800 -0.989 0.000 2.288 277 Q HA 0.297 4.637 4.340 0.000 0.000 0.254 277 Q C -0.292 175.363 176.000 -0.575 0.000 0.932 277 Q CA -0.582 54.462 55.803 -1.265 0.000 0.902 277 Q CB 0.793 28.831 28.738 -1.167 0.000 1.203 277 Q HN 0.538 nan 8.270 nan 0.000 0.415 278 I N 4.480 124.687 120.570 -0.604 0.000 2.436 278 I HA 0.123 4.293 4.170 0.000 0.000 0.289 278 I C -0.715 175.086 176.117 -0.528 0.000 1.083 278 I CA -0.333 60.521 61.300 -0.744 0.000 1.372 278 I CB 0.693 38.038 38.000 -1.092 0.000 1.408 278 I HN 0.335 nan 8.210 nan 0.000 0.516 279 V N 5.567 125.288 119.914 -0.321 0.000 2.569 279 V HA 0.224 4.344 4.120 0.000 0.000 0.301 279 V C 0.188 176.301 176.094 0.032 0.000 1.044 279 V CA -0.702 61.517 62.300 -0.135 0.000 0.874 279 V CB 1.910 33.695 31.823 -0.065 0.000 1.002 279 V HN 0.872 nan 8.190 nan 0.000 0.424 280 S N 3.485 119.239 115.700 0.090 0.000 2.614 280 S HA 0.138 4.608 4.470 0.000 0.000 0.265 280 S C 1.334 175.991 174.600 0.096 0.000 1.303 280 S CA 0.053 58.360 58.200 0.178 0.000 1.000 280 S CB 0.572 63.909 63.200 0.227 0.000 0.935 280 S HN 0.871 nan 8.310 nan 0.000 0.551 281 N N 1.377 120.118 118.700 0.069 0.000 2.272 281 N HA -0.228 4.512 4.740 0.000 0.000 0.185 281 N C 0.735 176.251 175.510 0.009 0.000 1.014 281 N CA 1.652 54.721 53.050 0.031 0.000 0.870 281 N CB -0.742 37.744 38.487 -0.002 0.000 0.975 281 N HN 0.880 nan 8.380 nan 0.000 0.433 282 D N -1.133 119.265 120.400 -0.003 0.000 2.328 282 D HA 0.125 4.765 4.640 0.000 0.000 0.221 282 D C 1.154 177.459 176.300 0.007 0.000 1.072 282 D CA 0.479 54.473 54.000 -0.010 0.000 0.850 282 D CB -0.278 40.502 40.800 -0.034 0.000 0.922 282 D HN 0.417 nan 8.370 nan 0.000 0.516 283 G N -0.248 108.566 108.800 0.023 0.000 2.157 283 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 283 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 283 G C 0.328 175.244 174.900 0.027 0.000 0.982 283 G CA 0.209 45.321 45.100 0.020 0.000 0.650 283 G HN 0.428 nan 8.290 nan 0.000 0.527 284 T N 2.102 116.688 114.554 0.053 0.000 2.870 284 T HA 0.475 4.825 4.350 0.000 0.000 0.300 284 T C 0.773 175.488 174.700 0.025 0.000 0.989 284 T CA 1.033 63.183 62.100 0.082 0.000 1.139 284 T CB 1.094 70.072 68.868 0.183 0.000 0.920 284 T HN 0.916 nan 8.240 nan 0.000 0.537 285 T N 2.092 116.651 114.554 0.008 0.000 2.963 285 T HA 0.446 4.797 4.350 0.000 0.000 0.343 285 T C -2.681 171.941 174.700 -0.130 0.000 1.146 285 T CA -2.002 60.066 62.100 -0.054 0.000 1.016 285 T CB 0.653 69.614 68.868 0.155 0.000 1.046 285 T HN 0.226 nan 8.240 nan 0.000 0.496 286 P HA 0.531 nan 4.420 nan 0.000 0.271 286 P C -0.785 176.298 177.300 -0.362 0.000 1.218 286 P CA -0.302 62.510 63.100 -0.481 0.000 0.780 286 P CB 0.822 31.904 31.700 -1.030 0.000 0.901 287 A N 1.285 123.971 122.820 -0.224 0.000 2.549 287 A HA 0.788 5.108 4.320 0.000 0.000 0.297 287 A C -0.142 177.376 177.584 -0.110 0.000 1.061 287 A CA -0.207 51.703 52.037 -0.213 0.000 0.690 287 A CB 1.370 20.284 19.000 -0.143 0.000 1.287 287 A HN 0.907 nan 8.150 nan 0.000 0.402 288 G N 0.821 109.563 108.800 -0.097 0.000 2.879 288 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 288 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 288 G C 0.341 175.156 174.900 -0.142 0.000 1.115 288 G CA 0.269 45.319 45.100 -0.082 0.000 0.770 288 G HN 2.664 nan 8.290 nan 0.000 0.601 289 S N 0.221 115.811 115.700 -0.184 0.000 3.243 289 S HA -0.118 4.352 4.470 0.000 0.000 0.333 289 S C -1.069 173.376 174.600 -0.258 0.000 0.913 289 S CA 1.258 59.268 58.200 -0.315 0.000 1.310 289 S CB -1.198 61.599 63.200 -0.671 0.000 0.894 289 S HN 1.303 nan 8.310 nan 0.000 0.498 290 P HA 0.519 nan 4.420 nan 0.000 0.278 290 P C -0.705 176.532 177.300 -0.105 0.000 1.266 290 P CA -0.477 62.529 63.100 -0.158 0.000 0.807 290 P CB 0.538 32.112 31.700 -0.210 0.000 1.094 291 Y N -0.249 119.947 120.300 -0.173 0.000 2.401 291 Y HA 0.448 4.998 4.550 0.000 0.000 0.330 291 Y C -1.433 174.418 175.900 -0.081 0.000 1.071 291 Y CA -0.809 57.205 58.100 -0.143 0.000 1.049 291 Y CB 1.805 40.199 38.460 -0.111 0.000 1.239 291 Y HN 0.194 nan 8.280 nan 0.000 0.437 292 V N 7.579 127.337 119.914 -0.260 0.000 2.628 292 V HA 0.880 5.000 4.120 0.000 0.000 0.306 292 V C -1.245 174.881 176.094 0.052 0.000 1.045 292 V CA -0.262 62.013 62.300 -0.042 0.000 0.905 292 V CB 1.724 33.488 31.823 -0.098 0.000 0.997 292 V HN 0.727 nan 8.190 nan 0.000 0.436 293 V N 3.204 123.234 119.914 0.194 0.000 3.141 293 V HA 0.787 4.907 4.120 0.000 0.000 0.312 293 V C -1.409 174.847 176.094 0.270 0.000 1.157 293 V CA -1.021 61.426 62.300 0.244 0.000 1.041 293 V CB 1.879 33.855 31.823 0.254 0.000 1.071 293 V HN 1.065 nan 8.190 nan 0.000 0.441 294 W N 1.124 122.489 121.300 0.109 0.000 2.702 294 W HA 0.774 5.434 4.660 0.000 0.000 0.331 294 W C -0.560 176.013 176.519 0.090 0.000 1.049 294 W CA -0.037 57.358 57.345 0.082 0.000 1.230 294 W CB 1.946 31.441 29.460 0.058 0.000 1.408 294 W HN 1.042 nan 8.180 nan 0.000 0.492 295 T N 5.612 119.660 114.554 -0.843 0.000 2.893 295 T HA 0.431 4.781 4.350 0.000 0.000 0.291 295 T C -2.179 171.610 174.700 -1.518 0.000 1.028 295 T CA -2.230 59.357 62.100 -0.855 0.000 0.995 295 T CB 2.027 70.697 68.868 -0.331 0.000 1.051 295 T HN 0.286 nan 8.240 nan 0.000 0.470 296 P HA 0.027 nan 4.420 nan 0.000 0.230 296 P C -0.045 177.067 177.300 -0.314 0.000 1.158 296 P CA 0.251 62.981 63.100 -0.616 0.000 0.769 296 P CB -0.379 31.221 31.700 -0.167 0.000 0.807 297 Y N 1.352 121.438 120.300 -0.357 0.000 2.702 297 Y HA 0.271 4.821 4.550 0.000 0.000 0.336 297 Y C 1.526 177.299 175.900 -0.211 0.000 1.235 297 Y CA 1.380 59.342 58.100 -0.230 0.000 1.492 297 Y CB -0.103 38.230 38.460 -0.212 0.000 1.308 297 Y HN 0.241 nan 8.280 nan 0.000 0.589 298 G N 2.249 110.378 108.800 -1.119 0.000 2.168 298 G HA2 0.214 4.174 3.960 0.000 0.000 0.197 298 G HA3 0.214 4.174 3.960 0.000 0.000 0.197 298 G C 0.684 175.341 174.900 -0.404 0.000 0.997 298 G CA 0.257 44.808 45.100 -0.914 0.000 0.658 298 G HN 2.138 nan 8.290 nan 0.000 0.513 299 G N 0.001 108.620 108.800 -0.302 0.000 2.481 299 G HA2 -0.121 3.839 3.960 0.000 0.000 0.230 299 G HA3 -0.121 3.839 3.960 0.000 0.000 0.230 299 G C 0.828 175.697 174.900 -0.052 0.000 1.210 299 G CA 0.951 45.963 45.100 -0.148 0.000 0.936 299 G HN 1.118 nan 8.290 nan 0.000 0.583 300 K N 0.193 120.578 120.400 -0.025 0.000 2.074 300 K HA -0.099 4.221 4.320 0.000 0.000 0.209 300 K C 1.641 178.283 176.600 0.071 0.000 1.048 300 K CA 2.014 58.311 56.287 0.017 0.000 0.926 300 K CB -0.241 32.261 32.500 0.004 0.000 0.713 300 K HN 0.389 nan 8.250 nan 0.000 0.444 301 N N 0.058 118.804 118.700 0.078 0.000 2.235 301 N HA 0.087 4.827 4.740 0.000 0.000 0.209 301 N C 0.522 176.247 175.510 0.359 0.000 1.122 301 N CA 0.727 53.871 53.050 0.157 0.000 0.845 301 N CB 0.870 39.404 38.487 0.077 0.000 1.004 301 N HN 0.397 nan 8.380 nan 0.000 0.499 302 G N 0.839 109.786 108.800 0.246 0.000 2.578 302 G HA2 -0.288 3.672 3.960 0.000 0.000 0.284 302 G HA3 -0.288 3.672 3.960 0.000 0.000 0.284 302 G C -0.598 174.271 174.900 -0.051 0.000 1.283 302 G CA 0.275 45.378 45.100 0.005 0.000 0.944 302 G HN 0.262 nan 8.290 nan 0.000 0.558 303 T N 0.426 114.812 114.554 -0.280 0.000 2.937 303 T HA 0.543 4.893 4.350 0.000 0.000 0.297 303 T C 0.212 174.854 174.700 -0.096 0.000 0.991 303 T CA -0.357 61.677 62.100 -0.110 0.000 0.990 303 T CB 1.279 70.143 68.868 -0.008 0.000 0.991 303 T HN 0.637 nan 8.240 nan 0.000 0.440 304 I N 3.104 123.725 120.570 0.085 0.000 2.416 304 I HA 0.339 4.509 4.170 0.000 0.000 0.288 304 I C -0.180 176.030 176.117 0.155 0.000 1.051 304 I CA -0.463 60.929 61.300 0.155 0.000 1.375 304 I CB 0.778 38.825 38.000 0.077 0.000 1.407 304 I HN 0.263 nan 8.210 nan 0.000 0.516 305 V N 7.358 127.385 119.914 0.187 0.000 2.487 305 V HA 0.481 4.601 4.120 0.000 0.000 0.298 305 V C -0.146 176.094 176.094 0.243 0.000 1.028 305 V CA -0.658 61.772 62.300 0.215 0.000 0.860 305 V CB 1.912 33.812 31.823 0.129 0.000 0.991 305 V HN 0.407 nan 8.190 nan 0.000 0.427 306 V N 3.093 123.184 119.914 0.295 0.000 2.656 306 V HA 0.602 4.722 4.120 0.000 0.000 0.307 306 V C -0.054 176.188 176.094 0.247 0.000 1.051 306 V CA -0.353 62.072 62.300 0.208 0.000 0.893 306 V CB 2.211 34.083 31.823 0.082 0.000 0.999 306 V HN 0.866 nan 8.190 nan 0.000 0.426 307 S N 2.742 118.542 115.700 0.167 0.000 2.549 307 S HA 0.750 5.220 4.470 0.000 0.000 0.297 307 S C -0.261 174.365 174.600 0.043 0.000 1.115 307 S CA -0.406 57.882 58.200 0.146 0.000 1.059 307 S CB 1.090 64.343 63.200 0.088 0.000 1.046 307 S HN 1.154 nan 8.310 nan 0.000 0.506 308 C N 1.709 121.030 119.300 0.035 0.000 2.973 308 C HA 0.931 5.391 4.460 0.000 0.000 0.329 308 C C 1.368 176.337 174.990 -0.035 0.000 1.327 308 C CA -0.144 58.836 59.018 -0.064 0.000 1.632 308 C CB 0.541 28.193 27.740 -0.147 0.000 2.098 308 C HN 0.912 nan 8.230 nan 0.000 0.469 309 G N -0.590 108.171 108.800 -0.065 0.000 3.284 309 G HA2 0.312 4.272 3.960 0.000 0.000 0.236 309 G HA3 0.312 4.272 3.960 0.000 0.000 0.236 309 G C 0.866 175.779 174.900 0.022 0.000 1.158 309 G CA 0.959 46.038 45.100 -0.036 0.000 0.774 309 G HN 1.259 nan 8.290 nan 0.000 0.545 310 T N -3.682 110.886 114.554 0.024 0.000 3.058 310 T HA 0.399 4.749 4.350 0.000 0.000 0.278 310 T C 0.693 175.430 174.700 0.062 0.000 0.974 310 T CA -0.483 61.645 62.100 0.046 0.000 0.893 310 T CB 0.809 69.712 68.868 0.057 0.000 1.138 310 T HN 0.061 nan 8.240 nan 0.000 0.529 311 R N 0.770 121.318 120.500 0.081 0.000 2.836 311 R HA 0.563 4.903 4.340 0.000 0.000 0.269 311 R C 0.486 176.847 176.300 0.101 0.000 1.010 311 R CA -0.017 56.152 56.100 0.116 0.000 0.930 311 R CB 1.450 31.887 30.300 0.228 0.000 1.218 311 R HN 0.214 nan 8.270 nan 0.000 0.473 312 S N -0.770 114.973 115.700 0.070 0.000 2.503 312 S HA 0.058 4.528 4.470 0.000 0.000 0.215 312 S C 0.216 174.825 174.600 0.016 0.000 1.003 312 S CA -0.115 58.107 58.200 0.036 0.000 0.910 312 S CB 0.106 63.316 63.200 0.016 0.000 0.790 312 S HN 0.522 nan 8.310 nan 0.000 0.514 313 E N 1.872 122.063 120.200 -0.015 0.000 2.392 313 E HA 0.466 4.816 4.350 0.000 0.000 0.256 313 E C 0.145 176.644 176.600 -0.168 0.000 1.145 313 E CA -0.352 55.947 56.400 -0.168 0.000 0.929 313 E CB 0.548 29.996 29.700 -0.420 0.000 0.998 313 E HN 0.612 nan 8.360 nan 0.000 0.442 314 I N -1.745 118.719 120.570 -0.178 0.000 2.498 314 I HA 0.503 4.673 4.170 0.000 0.000 0.301 314 I C -0.873 175.106 176.117 -0.231 0.000 0.984 314 I CA -0.833 60.440 61.300 -0.046 0.000 1.204 314 I CB 0.769 38.823 38.000 0.091 0.000 1.362 314 I HN 0.228 nan 8.210 nan 0.000 0.471 315 F N 2.789 122.853 119.950 0.189 0.000 2.458 315 F HA 0.621 5.148 4.527 0.000 0.000 0.336 315 F C 0.539 176.598 175.800 0.433 0.000 1.114 315 F CA -0.476 57.674 58.000 0.250 0.000 0.987 315 F CB 2.239 41.294 39.000 0.093 0.000 1.130 315 F HN 0.650 nan 8.300 nan 0.000 0.458 316 T N -0.015 114.912 114.554 0.622 0.000 2.906 316 T HA 0.530 4.880 4.350 0.000 0.000 0.295 316 T C -1.281 173.511 174.700 0.153 0.000 1.075 316 T CA -0.882 61.474 62.100 0.428 0.000 1.005 316 T CB 2.155 71.277 68.868 0.423 0.000 1.136 316 T HN 0.539 nan 8.240 nan 0.000 0.498 317 N N 1.029 119.627 118.700 -0.170 0.000 2.572 317 N HA 0.172 4.912 4.740 0.000 0.000 0.287 317 N C -0.659 174.698 175.510 -0.256 0.000 1.136 317 N CA -0.288 52.442 53.050 -0.534 0.000 0.900 317 N CB 2.278 39.847 38.487 -1.530 0.000 1.484 317 N HN 0.765 nan 8.380 nan 0.000 0.526 318 Q N 1.422 121.132 119.800 -0.150 0.000 2.201 318 Q HA 0.343 4.683 4.340 0.000 0.000 0.217 318 Q C 0.162 176.121 176.000 -0.068 0.000 0.860 318 Q CA -0.106 55.657 55.803 -0.065 0.000 0.984 318 Q CB 0.884 29.602 28.738 -0.033 0.000 1.095 318 Q HN 0.552 nan 8.270 nan 0.000 0.477 319 A N 0.603 123.346 122.820 -0.129 0.000 2.812 319 A HA 0.319 4.639 4.320 0.000 0.000 0.294 319 A C 0.404 177.926 177.584 -0.103 0.000 1.014 319 A CA -0.420 51.557 52.037 -0.100 0.000 1.024 319 A CB -0.207 18.730 19.000 -0.105 0.000 1.162 319 A HN 0.489 nan 8.150 nan 0.000 0.511 320 L N -1.162 120.012 121.223 -0.081 0.000 3.858 320 L HA -0.336 4.004 4.340 0.000 0.000 0.425 320 L C 1.284 178.111 176.870 -0.072 0.000 1.177 320 L CA 0.860 55.666 54.840 -0.058 0.000 0.943 320 L CB -1.876 40.166 42.059 -0.028 0.000 1.861 320 L HN 1.245 nan 8.230 nan 0.000 0.985 321 G N -1.255 107.429 108.800 -0.193 0.000 2.131 321 G HA2 -0.249 3.711 3.960 0.000 0.000 0.223 321 G HA3 -0.249 3.711 3.960 0.000 0.000 0.223 321 G C 0.114 175.003 174.900 -0.019 0.000 0.990 321 G CA 0.090 45.093 45.100 -0.162 0.000 0.671 321 G HN 0.586 nan 8.290 nan 0.000 0.521 322 D N 0.734 121.069 120.400 -0.108 0.000 2.472 322 D HA 0.420 5.060 4.640 0.000 0.000 0.248 322 D C 1.624 177.922 176.300 -0.004 0.000 1.174 322 D CA 0.633 54.600 54.000 -0.056 0.000 0.883 322 D CB 0.862 41.623 40.800 -0.066 0.000 1.149 322 D HN 0.557 nan 8.370 nan 0.000 0.488 323 A N 3.301 126.170 122.820 0.080 0.000 2.125 323 A HA -0.150 4.170 4.320 0.000 0.000 0.219 323 A C 1.949 179.697 177.584 0.275 0.000 1.156 323 A CA 1.614 53.815 52.037 0.274 0.000 0.671 323 A CB -0.300 18.779 19.000 0.130 0.000 0.794 323 A HN 0.589 nan 8.150 nan 0.000 0.459 324 S N -1.793 113.984 115.700 0.129 0.000 2.556 324 S HA 0.489 4.959 4.470 0.000 0.000 0.216 324 S C 1.130 175.780 174.600 0.084 0.000 0.970 324 S CA 0.523 58.789 58.200 0.110 0.000 0.912 324 S CB 0.146 63.383 63.200 0.062 0.000 0.790 324 S HN 0.809 nan 8.310 nan 0.000 0.504 325 A N 0.237 123.063 122.820 0.011 0.000 2.535 325 A HA 0.468 4.788 4.320 0.000 0.000 0.273 325 A C -0.347 177.174 177.584 -0.105 0.000 1.267 325 A CA -0.835 51.158 52.037 -0.072 0.000 0.940 325 A CB -0.373 18.535 19.000 -0.152 0.000 1.101 325 A HN 0.579 nan 8.150 nan 0.000 0.521 326 W N 1.685 123.012 121.300 0.045 0.000 2.287 326 W HA 0.474 5.134 4.660 0.000 0.000 0.313 326 W C 0.217 176.762 176.519 0.044 0.000 1.267 326 W CA -0.206 57.178 57.345 0.065 0.000 1.201 326 W CB 0.909 30.413 29.460 0.073 0.000 1.196 326 W HN -0.060 nan 8.180 nan 0.000 0.536 327 K N 2.768 123.329 120.400 0.269 0.000 2.306 327 K HA 0.580 4.900 4.320 0.000 0.000 0.236 327 K C -0.756 175.730 176.600 -0.190 0.000 1.013 327 K CA -1.341 54.927 56.287 -0.032 0.000 0.857 327 K CB 1.793 34.239 32.500 -0.090 0.000 1.214 327 K HN 0.505 nan 8.250 nan 0.000 0.449 328 K N -0.077 119.898 120.400 -0.709 0.000 2.464 328 K HA 0.600 4.920 4.320 0.000 0.000 0.253 328 K C -1.602 174.369 176.600 -1.048 0.000 0.933 328 K CA -0.739 55.042 56.287 -0.843 0.000 0.801 328 K CB 1.301 33.373 32.500 -0.712 0.000 1.271 328 K HN 0.483 nan 8.250 nan 0.000 0.430 329 W N 1.893 123.022 121.300 -0.285 0.000 2.998 329 W HA 0.324 4.984 4.660 0.000 0.000 0.335 329 W C -0.979 175.433 176.519 -0.178 0.000 1.110 329 W CA -0.628 56.613 57.345 -0.173 0.000 1.230 329 W CB 1.341 30.729 29.460 -0.120 0.000 1.405 329 W HN 0.412 nan 8.180 nan 0.000 0.493 330 D N 2.123 122.575 120.400 0.085 0.000 2.414 330 D HA 0.324 4.964 4.640 0.000 0.000 0.242 330 D C 0.073 176.394 176.300 0.035 0.000 1.129 330 D CA 0.320 54.335 54.000 0.025 0.000 0.885 330 D CB 1.434 42.244 40.800 0.016 0.000 1.198 330 D HN 0.268 nan 8.370 nan 0.000 0.437 331 V N -0.359 119.558 119.914 0.005 0.000 3.141 331 V HA 0.543 4.663 4.120 0.000 0.000 0.312 331 V C -2.120 173.969 176.094 -0.008 0.000 1.157 331 V CA -1.304 60.991 62.300 -0.008 0.000 1.041 331 V CB 1.859 33.673 31.823 -0.016 0.000 1.071 331 V HN 0.331 nan 8.190 nan 0.000 0.441 332 P HA 0.142 nan 4.420 nan 0.000 0.251 332 P C 0.139 177.440 177.300 0.002 0.000 1.223 332 P CA 0.304 63.402 63.100 -0.004 0.000 0.796 332 P CB 0.480 32.178 31.700 -0.003 0.000 1.068 333 Q N 2.645 122.443 119.800 -0.003 0.000 2.286 333 Q HA 0.282 4.622 4.340 0.000 0.000 0.257 333 Q C -2.254 173.746 176.000 -0.001 0.000 0.941 333 Q CA -2.409 53.395 55.803 0.001 0.000 0.912 333 Q CB 0.619 29.354 28.738 -0.004 0.000 1.192 333 Q HN 0.108 nan 8.270 nan 0.000 0.410 334 P HA 0.087 nan 4.420 nan 0.000 0.274 334 P C -0.743 176.556 177.300 -0.001 0.000 1.246 334 P CA -0.411 62.688 63.100 -0.002 0.000 0.795 334 P CB 0.542 32.238 31.700 -0.007 0.000 1.006 335 T N 0.662 115.219 114.554 0.006 0.000 2.934 335 T HA 0.374 4.724 4.350 0.000 0.000 0.306 335 T C 0.256 174.960 174.700 0.007 0.000 1.042 335 T CA 0.640 62.748 62.100 0.013 0.000 1.145 335 T CB -0.235 68.646 68.868 0.022 0.000 0.982 335 T HN 0.627 nan 8.240 nan 0.000 0.544 336 A N 2.989 125.813 122.820 0.006 0.000 2.574 336 A HA 0.539 4.859 4.320 0.000 0.000 0.297 336 A C -1.139 176.460 177.584 0.025 0.000 1.062 336 A CA -0.875 51.169 52.037 0.013 0.000 0.686 336 A CB 0.835 19.827 19.000 -0.014 0.000 1.285 336 A HN 0.737 nan 8.150 nan 0.000 0.403 337 Y N 1.958 122.215 120.300 -0.072 0.000 2.721 337 Y HA 0.248 4.798 4.550 0.000 0.000 0.329 337 Y C 1.532 177.348 175.900 -0.140 0.000 1.211 337 Y CA 2.044 60.086 58.100 -0.097 0.000 1.512 337 Y CB 0.266 38.676 38.460 -0.082 0.000 1.249 337 Y HN 1.288 nan 8.280 nan 0.000 0.549 338 T N 5.088 119.232 114.554 -0.683 0.000 3.760 338 T HA -0.321 4.029 4.350 0.000 0.000 0.366 338 T C 0.434 174.908 174.700 -0.377 0.000 0.761 338 T CA 0.966 62.685 62.100 -0.636 0.000 1.887 338 T CB -1.175 67.073 68.868 -1.032 0.000 1.811 338 T HN 0.872 nan 8.240 nan 0.000 0.749 339 R N 1.424 121.788 120.500 -0.226 0.000 2.504 339 R HA 0.237 4.577 4.340 0.000 0.000 0.291 339 R C 0.637 176.805 176.300 -0.219 0.000 0.974 339 R CA 0.843 56.843 56.100 -0.165 0.000 1.077 339 R CB 0.239 30.488 30.300 -0.085 0.000 0.926 339 R HN 0.599 nan 8.270 nan 0.000 0.407 340 S N 4.280 119.785 115.700 -0.324 0.000 2.681 340 S HA 0.663 5.133 4.470 0.000 0.000 0.299 340 S C -0.365 173.975 174.600 -0.433 0.000 1.113 340 S CA -1.017 56.781 58.200 -0.671 0.000 1.013 340 S CB 1.634 64.359 63.200 -0.791 0.000 1.076 340 S HN 0.477 nan 8.310 nan 0.000 0.534 341 L N 1.024 121.927 121.223 -0.533 0.000 2.370 341 L HA 0.740 5.080 4.340 0.000 0.000 0.266 341 L C -1.070 175.779 176.870 -0.035 0.000 1.002 341 L CA -0.863 53.904 54.840 -0.122 0.000 0.818 341 L CB 1.940 44.050 42.059 0.085 0.000 1.325 341 L HN 0.744 nan 8.230 nan 0.000 0.418 342 L N 0.918 122.129 121.223 -0.020 0.000 2.493 342 L HA 0.582 4.922 4.340 0.000 0.000 0.265 342 L C -0.920 175.897 176.870 -0.089 0.000 0.954 342 L CA -0.033 54.777 54.840 -0.050 0.000 0.844 342 L CB 2.485 44.456 42.059 -0.147 0.000 1.302 342 L HN 0.621 nan 8.230 nan 0.000 0.405 343 T N 3.772 118.295 114.554 -0.052 0.000 2.771 343 T HA 0.515 4.865 4.350 0.000 0.000 0.281 343 T C -0.568 174.102 174.700 -0.051 0.000 0.982 343 T CA -0.207 61.886 62.100 -0.010 0.000 0.978 343 T CB 0.176 69.061 68.868 0.027 0.000 0.930 343 T HN 0.329 nan 8.240 nan 0.000 0.447 344 F N 4.116 124.078 119.950 0.019 0.000 2.504 344 F HA 0.211 4.738 4.527 0.000 0.000 0.369 344 F C 1.921 177.739 175.800 0.030 0.000 1.082 344 F CA -0.313 57.703 58.000 0.027 0.000 1.216 344 F CB 0.990 39.995 39.000 0.009 0.000 1.108 344 F HN 0.517 nan 8.300 nan 0.000 0.554 345 Q N 2.546 122.449 119.800 0.172 0.000 2.170 345 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 345 Q C 1.628 177.703 176.000 0.125 0.000 0.976 345 Q CA 1.539 57.419 55.803 0.128 0.000 0.858 345 Q CB -0.085 28.713 28.738 0.100 0.000 0.907 345 Q HN 0.646 nan 8.270 nan 0.000 0.433 346 K N -0.247 120.242 120.400 0.148 0.000 2.379 346 K HA 0.007 4.327 4.320 0.000 0.000 0.194 346 K C -0.171 176.473 176.600 0.073 0.000 1.031 346 K CA 0.199 56.543 56.287 0.095 0.000 1.037 346 K CB 0.637 33.184 32.500 0.078 0.000 0.824 346 K HN -0.065 nan 8.250 nan 0.000 0.516 347 D N -0.275 120.187 120.400 0.103 0.000 2.337 347 D HA 0.136 4.776 4.640 0.000 0.000 0.238 347 D C -2.464 173.882 176.300 0.076 0.000 1.331 347 D CA -1.808 52.225 54.000 0.056 0.000 0.967 347 D CB 1.577 42.366 40.800 -0.018 0.000 1.382 347 D HN -0.251 nan 8.370 nan 0.000 0.549 348 P HA -0.057 nan 4.420 nan 0.000 0.225 348 P C 0.822 178.120 177.300 -0.005 0.000 1.148 348 P CA 0.638 63.754 63.100 0.026 0.000 0.779 348 P CB 0.463 32.163 31.700 0.000 0.000 0.780 349 D N -1.248 119.138 120.400 -0.023 0.000 2.347 349 D HA 0.007 4.647 4.640 0.000 0.000 0.215 349 D C 0.265 176.452 176.300 -0.188 0.000 0.976 349 D CA 0.378 54.290 54.000 -0.147 0.000 0.884 349 D CB -0.177 40.566 40.800 -0.094 0.000 0.915 349 D HN 0.116 nan 8.370 nan 0.000 0.526 350 L N 1.185 122.365 121.223 -0.072 0.000 2.282 350 L HA 0.394 4.734 4.340 0.000 0.000 0.288 350 L C -0.740 176.223 176.870 0.155 0.000 1.033 350 L CA -0.901 53.913 54.840 -0.043 0.000 0.807 350 L CB 1.949 43.894 42.059 -0.191 0.000 1.209 350 L HN -0.086 nan 8.230 nan 0.000 0.423 351 L N 5.004 126.265 121.223 0.064 0.000 2.376 351 L HA 0.523 4.863 4.340 0.000 0.000 0.275 351 L C -0.435 176.489 176.870 0.091 0.000 0.987 351 L CA -0.182 54.705 54.840 0.079 0.000 0.828 351 L CB 1.683 43.720 42.059 -0.037 0.000 1.249 351 L HN 0.623 nan 8.230 nan 0.000 0.409 352 M N 5.821 125.508 119.600 0.145 0.000 2.233 352 M HA 0.562 5.042 4.480 0.000 0.000 0.355 352 M C -1.461 174.850 176.300 0.018 0.000 1.191 352 M CA -0.044 55.317 55.300 0.102 0.000 1.101 352 M CB 0.748 33.438 32.600 0.151 0.000 1.592 352 M HN 0.613 nan 8.290 nan 0.000 0.461 353 I N 6.064 126.638 120.570 0.006 0.000 2.468 353 I HA 0.397 4.568 4.170 0.000 0.000 0.285 353 I C -0.970 175.140 176.117 -0.012 0.000 1.039 353 I CA -0.362 60.926 61.300 -0.021 0.000 1.074 353 I CB 1.906 39.892 38.000 -0.023 0.000 1.228 353 I HN 0.782 nan 8.210 nan 0.000 0.436 354 M N 5.391 124.960 119.600 -0.050 0.000 2.326 354 M HA 0.774 5.254 4.480 0.000 0.000 0.306 354 M C -0.921 175.329 176.300 -0.083 0.000 1.054 354 M CA -0.265 55.005 55.300 -0.051 0.000 0.922 354 M CB 2.282 34.853 32.600 -0.049 0.000 1.632 354 M HN 0.703 nan 8.290 nan 0.000 0.436 355 G N 1.912 110.670 108.800 -0.071 0.000 2.660 355 G HA2 0.763 4.723 3.960 0.000 0.000 0.294 355 G HA3 0.763 4.723 3.960 0.000 0.000 0.294 355 G C -1.260 173.595 174.900 -0.075 0.000 1.369 355 G CA -0.406 44.653 45.100 -0.067 0.000 0.912 355 G HN 0.812 nan 8.290 nan 0.000 0.479 356 A N 0.095 122.892 122.820 -0.039 0.000 2.643 356 A HA 0.726 5.046 4.320 0.000 0.000 0.295 356 A C 1.139 178.717 177.584 -0.009 0.000 1.065 356 A CA 0.921 52.930 52.037 -0.046 0.000 0.986 356 A CB -0.575 18.441 19.000 0.026 0.000 1.212 356 A HN 2.649 nan 8.150 nan 0.000 0.516 357 G N 0.268 109.059 108.800 -0.016 0.000 2.542 357 G HA2 -0.118 3.842 3.960 0.000 0.000 0.235 357 G HA3 -0.118 3.842 3.960 0.000 0.000 0.235 357 G C 0.046 174.957 174.900 0.020 0.000 1.286 357 G CA -0.114 44.978 45.100 -0.013 0.000 0.904 357 G HN 1.603 nan 8.290 nan 0.000 0.577 358 I N -1.582 118.981 120.570 -0.011 0.000 2.822 358 I HA 0.794 4.964 4.170 0.000 0.000 0.312 358 I C 0.772 176.839 176.117 -0.083 0.000 1.011 358 I CA -1.379 59.908 61.300 -0.021 0.000 1.105 358 I CB 1.276 39.256 38.000 -0.034 0.000 1.291 358 I HN 0.666 nan 8.210 nan 0.000 0.474 359 L N 3.380 124.512 121.223 -0.151 0.000 2.506 359 L HA 0.221 4.561 4.340 0.000 0.000 0.281 359 L C -1.921 174.832 176.870 -0.194 0.000 1.228 359 L CA -1.307 53.367 54.840 -0.276 0.000 0.850 359 L CB -0.114 41.724 42.059 -0.368 0.000 1.110 359 L HN 0.497 nan 8.230 nan 0.000 0.496 360 P HA 0.127 nan 4.420 nan 0.000 0.271 360 P C -2.503 174.723 177.300 -0.123 0.000 1.218 360 P CA -1.157 61.849 63.100 -0.157 0.000 0.780 360 P CB -0.261 31.340 31.700 -0.165 0.000 0.901 361 P HA 0.235 nan 4.420 nan 0.000 0.282 361 P C -0.106 177.147 177.300 -0.078 0.000 1.274 361 P CA -0.375 62.677 63.100 -0.080 0.000 0.770 361 P CB 0.889 32.555 31.700 -0.056 0.000 0.867 362 A N 2.724 125.493 122.820 -0.086 0.000 2.308 362 A HA 0.451 4.771 4.320 0.000 0.000 0.217 362 A C 1.553 179.099 177.584 -0.062 0.000 1.216 362 A CA 0.469 52.459 52.037 -0.079 0.000 0.864 362 A CB -0.861 18.082 19.000 -0.095 0.000 0.902 362 A HN 0.701 nan 8.150 nan 0.000 0.499 363 G N -1.319 107.447 108.800 -0.055 0.000 2.187 363 G HA2 0.087 4.047 3.960 0.000 0.000 0.261 363 G HA3 0.087 4.047 3.960 0.000 0.000 0.261 363 G C 1.443 176.316 174.900 -0.044 0.000 1.000 363 G CA 0.819 45.892 45.100 -0.044 0.000 0.718 363 G HN 2.111 nan 8.290 nan 0.000 0.519 364 G N -1.219 107.551 108.800 -0.050 0.000 2.160 364 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 364 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 364 G C 0.571 175.433 174.900 -0.063 0.000 1.022 364 G CA 1.307 46.377 45.100 -0.049 0.000 0.741 364 G HN 1.015 nan 8.290 nan 0.000 0.508 365 K N -0.885 119.474 120.400 -0.068 0.000 2.477 365 K HA 0.109 4.429 4.320 0.000 0.000 0.208 365 K C 0.513 177.061 176.600 -0.087 0.000 1.117 365 K CA -0.521 55.721 56.287 -0.074 0.000 1.039 365 K CB 0.309 32.773 32.500 -0.059 0.000 0.937 365 K HN 0.250 nan 8.250 nan 0.000 0.570 366 N N 2.442 121.089 118.700 -0.088 0.000 2.458 366 N HA 0.005 4.745 4.740 0.000 0.000 0.258 366 N C -0.095 175.329 175.510 -0.143 0.000 1.219 366 N CA 0.631 53.624 53.050 -0.095 0.000 0.902 366 N CB 0.990 39.434 38.487 -0.072 0.000 1.076 366 N HN 0.156 nan 8.380 nan 0.000 0.455 367 T N -2.786 111.675 114.554 -0.155 0.000 2.901 367 T HA 0.574 4.924 4.350 0.000 0.000 0.293 367 T C -0.535 174.025 174.700 -0.232 0.000 1.084 367 T CA -0.896 61.070 62.100 -0.224 0.000 1.008 367 T CB 0.805 69.549 68.868 -0.206 0.000 1.170 367 T HN 0.017 nan 8.240 nan 0.000 0.509 368 V N 2.811 122.525 119.914 -0.335 0.000 2.432 368 V HA 0.703 4.823 4.120 0.000 0.000 0.275 368 V C 0.401 176.330 176.094 -0.276 0.000 1.043 368 V CA -0.260 61.809 62.300 -0.386 0.000 0.925 368 V CB 0.436 31.799 31.823 -0.767 0.000 0.985 368 V HN 1.270 nan 8.190 nan 0.000 0.466 369 S N 3.452 119.038 115.700 -0.191 0.000 2.638 369 S HA 0.980 5.450 4.470 0.000 0.000 0.274 369 S C -0.788 173.786 174.600 -0.043 0.000 1.157 369 S CA -0.257 57.880 58.200 -0.105 0.000 0.826 369 S CB 2.348 65.518 63.200 -0.050 0.000 1.139 369 S HN 1.521 nan 8.310 nan 0.000 0.474 370 A N 0.659 123.524 122.820 0.075 0.000 2.587 370 A HA 0.901 5.222 4.320 0.000 0.000 0.293 370 A C -0.729 177.024 177.584 0.282 0.000 1.087 370 A CA -0.739 51.397 52.037 0.166 0.000 0.692 370 A CB 1.593 20.739 19.000 0.244 0.000 1.291 370 A HN 1.033 nan 8.150 nan 0.000 0.407 371 S N -0.600 115.174 115.700 0.124 0.000 2.568 371 S HA 0.727 5.197 4.470 0.000 0.000 0.293 371 S C -1.042 173.375 174.600 -0.305 0.000 1.089 371 S CA -0.544 57.621 58.200 -0.059 0.000 0.945 371 S CB 1.858 65.032 63.200 -0.043 0.000 1.077 371 S HN 0.853 nan 8.310 nan 0.000 0.485 372 V N 2.766 122.216 119.914 -0.773 0.000 2.444 372 V HA 0.598 4.718 4.120 0.000 0.000 0.294 372 V C -0.227 175.633 176.094 -0.390 0.000 1.022 372 V CA -0.650 61.328 62.300 -0.538 0.000 0.850 372 V CB 1.518 32.923 31.823 -0.696 0.000 0.992 372 V HN 0.772 nan 8.190 nan 0.000 0.426 373 V N 2.910 122.689 119.914 -0.225 0.000 2.881 373 V HA 0.718 4.838 4.120 0.000 0.000 0.316 373 V C -0.263 175.715 176.094 -0.194 0.000 1.070 373 V CA -1.120 61.068 62.300 -0.188 0.000 0.976 373 V CB 1.831 33.565 31.823 -0.150 0.000 1.038 373 V HN 0.847 nan 8.190 nan 0.000 0.446 374 R N 1.795 122.175 120.500 -0.200 0.000 2.255 374 R HA 0.563 4.903 4.340 0.000 0.000 0.326 374 R C 0.644 176.753 176.300 -0.317 0.000 0.986 374 R CA -0.597 55.363 56.100 -0.234 0.000 0.847 374 R CB 1.333 31.521 30.300 -0.187 0.000 1.111 374 R HN 0.945 nan 8.270 nan 0.000 0.452 375 L N 2.262 123.200 121.223 -0.476 0.000 2.131 375 L HA -0.185 4.155 4.340 0.000 0.000 0.210 375 L C 2.205 178.662 176.870 -0.688 0.000 1.092 375 L CA 1.581 55.987 54.840 -0.722 0.000 0.759 375 L CB -0.302 41.045 42.059 -1.186 0.000 0.903 375 L HN 0.741 nan 8.230 nan 0.000 0.435 376 S N -0.972 114.410 115.700 -0.530 0.000 2.442 376 S HA -0.156 4.314 4.470 0.000 0.000 0.236 376 S C 1.581 176.080 174.600 -0.169 0.000 1.007 376 S CA 0.968 59.052 58.200 -0.194 0.000 0.965 376 S CB -0.195 62.981 63.200 -0.039 0.000 0.773 376 S HN 0.532 nan 8.310 nan 0.000 0.504 377 E N 0.730 120.807 120.200 -0.204 0.000 2.099 377 E HA 0.066 4.416 4.350 0.000 0.000 0.191 377 E C 2.133 178.629 176.600 -0.174 0.000 0.962 377 E CA 0.739 57.047 56.400 -0.153 0.000 0.826 377 E CB -0.232 29.392 29.700 -0.126 0.000 0.788 377 E HN 0.320 nan 8.360 nan 0.000 0.461 378 V N 1.476 121.249 119.914 -0.235 0.000 2.343 378 V HA -0.220 3.900 4.120 0.000 0.000 0.247 378 V C 2.022 177.882 176.094 -0.389 0.000 1.051 378 V CA 1.631 63.791 62.300 -0.234 0.000 1.036 378 V CB -0.262 31.411 31.823 -0.250 0.000 0.654 378 V HN 0.311 nan 8.190 nan 0.000 0.451 379 M N -0.405 118.799 119.600 -0.660 0.000 2.419 379 M HA 0.212 4.692 4.480 0.000 0.000 0.252 379 M C -0.108 175.795 176.300 -0.662 0.000 1.143 379 M CA -0.114 54.447 55.300 -1.232 0.000 0.985 379 M CB 0.348 32.271 32.600 -1.129 0.000 1.489 379 M HN 0.104 nan 8.290 nan 0.000 0.484 380 K N 0.413 120.630 120.400 -0.305 0.000 3.730 380 K HA -0.126 4.194 4.320 0.000 0.000 0.276 380 K C 0.069 176.623 176.600 -0.078 0.000 0.904 380 K CA 0.241 56.460 56.287 -0.113 0.000 0.741 380 K CB -2.360 30.140 32.500 -0.000 0.000 1.542 380 K HN 0.355 nan 8.250 nan 0.000 0.446 381 S N 0.000 115.667 115.700 -0.055 0.000 2.498 381 S HA 0.000 4.470 4.470 0.000 0.000 0.327 381 S CA 0.000 58.202 58.200 0.004 0.000 1.107 381 S CB 0.000 63.229 63.200 0.048 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517