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 5daa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYTLWNDQIV KDEEVKIDKE DRGYQFGDGV YEVVKVYNGE MFTVNEHIDR DATA SEQUENCE LYASAEKIRI TIPYTKDKFH QLLHELVEKN ELNTGHIYFQ VTRGTSPRAH DATA SEQUENCE QFPENTVKPV IIGYTKENPR PLENLEKGVK ATFVEDIRWL RCDIKSLNLL DATA SEQUENCE GAVLAKQEAH EKGCYEAILH RNNTVTKGSS SNVFGIKDGI LYTHPANNMI DATA SEQUENCE LKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.674 174.900 -0.376 0.000 0.946 1 G CA 0.000 44.969 45.100 -0.217 0.000 0.502 2 Y N -0.014 120.294 120.300 0.013 0.000 2.377 2 Y HA 0.675 5.226 4.550 0.001 0.000 0.339 2 Y C 0.503 176.432 175.900 0.049 0.000 1.011 2 Y CA -0.461 57.651 58.100 0.020 0.000 1.093 2 Y CB 2.769 41.240 38.460 0.018 0.000 1.201 2 Y HN 0.444 nan 8.280 nan 0.000 0.455 3 T N 4.440 119.111 114.554 0.194 0.000 2.824 3 T HA 0.335 4.686 4.350 0.001 0.000 0.282 3 T C -1.081 173.735 174.700 0.193 0.000 0.993 3 T CA -0.667 61.531 62.100 0.162 0.000 0.967 3 T CB 1.205 70.090 68.868 0.028 0.000 0.960 3 T HN 0.388 nan 8.240 nan 0.000 0.441 4 L N 3.459 124.802 121.223 0.201 0.000 2.360 4 L HA 0.572 4.913 4.340 0.001 0.000 0.276 4 L C -1.380 175.662 176.870 0.288 0.000 1.121 4 L CA -0.476 54.471 54.840 0.177 0.000 0.845 4 L CB 0.103 42.221 42.059 0.098 0.000 1.143 4 L HN 0.763 nan 8.230 nan 0.000 0.452 5 W N 7.956 129.290 121.300 0.055 0.000 2.521 5 W HA 0.356 5.017 4.660 0.002 0.000 0.310 5 W C 0.322 176.882 176.519 0.068 0.000 1.000 5 W CA -0.698 56.687 57.345 0.068 0.000 1.353 5 W CB 0.394 29.886 29.460 0.054 0.000 1.276 5 W HN 0.849 nan 8.180 nan 0.000 0.417 6 N N 2.271 121.113 118.700 0.238 0.000 3.267 6 N HA -0.318 4.423 4.740 0.001 0.000 0.194 6 N C 0.434 176.058 175.510 0.189 0.000 0.368 6 N CA 2.567 55.718 53.050 0.169 0.000 2.017 6 N CB -1.254 37.209 38.487 -0.041 0.000 1.401 6 N HN 0.615 nan 8.380 nan 0.000 0.383 7 D N 1.400 121.812 120.400 0.020 0.000 2.599 7 D HA 0.128 4.769 4.640 0.001 0.000 0.249 7 D C -0.501 175.719 176.300 -0.133 0.000 1.313 7 D CA 0.213 54.086 54.000 -0.212 0.000 0.815 7 D CB 0.160 40.732 40.800 -0.380 0.000 1.077 7 D HN 0.283 nan 8.370 nan 0.000 0.492 8 Q N 0.807 120.590 119.800 -0.027 0.000 2.323 8 Q HA 0.364 4.704 4.340 0.001 0.000 0.271 8 Q C -0.361 175.691 176.000 0.088 0.000 1.048 8 Q CA -0.606 55.207 55.803 0.017 0.000 0.792 8 Q CB 2.915 31.680 28.738 0.045 0.000 1.280 8 Q HN 0.161 nan 8.270 nan 0.000 0.441 9 I N 3.469 124.069 120.570 0.049 0.000 2.291 9 I HA 0.234 4.405 4.170 0.001 0.000 0.292 9 I C 0.660 176.876 176.117 0.166 0.000 1.064 9 I CA -0.352 60.998 61.300 0.084 0.000 1.269 9 I CB 0.182 38.167 38.000 -0.024 0.000 1.418 9 I HN 0.359 nan 8.210 nan 0.000 0.485 10 V N 4.839 124.903 119.914 0.249 0.000 3.181 10 V HA 0.613 4.734 4.120 0.001 0.000 0.314 10 V C -0.028 176.207 176.094 0.235 0.000 1.173 10 V CA -1.169 61.288 62.300 0.262 0.000 1.052 10 V CB 2.164 34.134 31.823 0.246 0.000 1.123 10 V HN 0.592 nan 8.190 nan 0.000 0.454 11 K N 0.986 121.437 120.400 0.084 0.000 2.185 11 K HA 0.259 4.580 4.320 0.001 0.000 0.271 11 K C 0.601 177.124 176.600 -0.129 0.000 1.013 11 K CA -0.136 56.066 56.287 -0.142 0.000 0.943 11 K CB 0.646 33.032 32.500 -0.190 0.000 0.998 11 K HN 0.727 nan 8.250 nan 0.000 0.468 12 D N 2.657 122.947 120.400 -0.182 0.000 2.220 12 D HA -0.235 4.406 4.640 0.001 0.000 0.198 12 D C 1.279 177.458 176.300 -0.202 0.000 1.001 12 D CA 1.823 55.707 54.000 -0.193 0.000 0.875 12 D CB 0.340 41.022 40.800 -0.196 0.000 0.921 12 D HN 0.616 nan 8.370 nan 0.000 0.454 13 E N 0.946 121.048 120.200 -0.163 0.000 2.072 13 E HA -0.128 4.223 4.350 0.001 0.000 0.191 13 E C 1.760 178.282 176.600 -0.129 0.000 0.985 13 E CA 0.652 56.970 56.400 -0.138 0.000 0.801 13 E CB -0.403 29.235 29.700 -0.103 0.000 0.750 13 E HN 0.329 nan 8.360 nan 0.000 0.452 14 E N 1.163 121.306 120.200 -0.095 0.000 2.338 14 E HA -0.031 4.320 4.350 0.001 0.000 0.197 14 E C 0.037 176.541 176.600 -0.159 0.000 1.007 14 E CA 0.276 56.658 56.400 -0.029 0.000 0.849 14 E CB 0.234 29.985 29.700 0.084 0.000 0.774 14 E HN 0.042 nan 8.360 nan 0.000 0.506 15 V N 2.921 122.563 119.914 -0.455 0.000 2.488 15 V HA 0.074 4.195 4.120 0.001 0.000 0.277 15 V C 0.076 175.700 176.094 -0.783 0.000 1.046 15 V CA 0.063 61.682 62.300 -1.134 0.000 0.986 15 V CB 0.652 31.894 31.823 -0.968 0.000 0.989 15 V HN 0.137 nan 8.190 nan 0.000 0.475 16 K N 5.159 125.078 120.400 -0.803 0.000 2.513 16 K HA 0.607 4.928 4.320 0.001 0.000 0.251 16 K C -1.614 174.924 176.600 -0.104 0.000 0.939 16 K CA -0.863 55.250 56.287 -0.290 0.000 0.793 16 K CB 2.173 34.613 32.500 -0.099 0.000 1.241 16 K HN 0.285 nan 8.250 nan 0.000 0.431 17 I N 1.699 122.186 120.570 -0.138 0.000 2.440 17 I HA 0.221 4.392 4.170 0.001 0.000 0.294 17 I C 0.335 176.400 176.117 -0.086 0.000 0.995 17 I CA -0.168 61.081 61.300 -0.086 0.000 1.306 17 I CB 1.209 39.094 38.000 -0.193 0.000 1.407 17 I HN 0.807 nan 8.210 nan 0.000 0.501 18 D N 4.795 125.178 120.400 -0.029 0.000 2.175 18 D HA 0.105 4.746 4.640 0.001 0.000 0.248 18 D C 0.956 177.222 176.300 -0.057 0.000 1.047 18 D CA -0.405 53.583 54.000 -0.020 0.000 0.883 18 D CB 1.899 42.723 40.800 0.039 0.000 1.180 18 D HN 0.606 nan 8.370 nan 0.000 0.438 19 K N 1.981 122.364 120.400 -0.028 0.000 2.280 19 K HA -0.109 4.211 4.320 0.001 0.000 0.202 19 K C 0.666 177.369 176.600 0.172 0.000 1.047 19 K CA 1.213 57.542 56.287 0.070 0.000 0.942 19 K CB 0.115 32.675 32.500 0.099 0.000 0.739 19 K HN 0.382 nan 8.250 nan 0.000 0.457 20 E N 1.693 121.955 120.200 0.104 0.000 2.394 20 E HA 0.015 4.365 4.350 0.001 0.000 0.191 20 E C -0.671 176.004 176.600 0.125 0.000 1.044 20 E CA -0.290 56.175 56.400 0.109 0.000 0.939 20 E CB 0.236 29.990 29.700 0.090 0.000 1.089 20 E HN 0.261 nan 8.360 nan 0.000 0.456 21 D N 1.443 121.922 120.400 0.132 0.000 2.358 21 D HA 0.006 4.646 4.640 0.001 0.000 0.258 21 D C 0.975 177.378 176.300 0.171 0.000 1.223 21 D CA 0.105 54.184 54.000 0.132 0.000 0.886 21 D CB 0.580 41.442 40.800 0.104 0.000 1.120 21 D HN 0.077 nan 8.370 nan 0.000 0.482 22 R N 2.399 123.006 120.500 0.178 0.000 2.185 22 R HA -0.174 4.167 4.340 0.001 0.000 0.247 22 R C 1.943 178.372 176.300 0.215 0.000 1.159 22 R CA 1.407 57.659 56.100 0.254 0.000 0.988 22 R CB -0.124 30.308 30.300 0.220 0.000 0.871 22 R HN 0.493 nan 8.270 nan 0.000 0.458 23 G N -0.753 108.145 108.800 0.163 0.000 2.511 23 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 23 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 23 G C 1.050 176.037 174.900 0.145 0.000 1.133 23 G CA 0.068 45.252 45.100 0.140 0.000 0.792 23 G HN 0.291 nan 8.290 nan 0.000 0.539 24 Y N 0.735 121.030 120.300 -0.008 0.000 2.314 24 Y HA 0.113 4.663 4.550 0.001 0.000 0.294 24 Y C 2.777 178.597 175.900 -0.133 0.000 1.119 24 Y CA 1.375 59.442 58.100 -0.055 0.000 1.179 24 Y CB 0.152 38.586 38.460 -0.044 0.000 1.025 24 Y HN 0.257 nan 8.280 nan 0.000 0.541 25 Q N -2.117 117.564 119.800 -0.199 0.000 2.297 25 Q HA 0.043 4.384 4.340 0.001 0.000 0.203 25 Q C 0.799 176.326 176.000 -0.788 0.000 0.931 25 Q CA 0.912 56.366 55.803 -0.582 0.000 0.885 25 Q CB 0.238 28.545 28.738 -0.718 0.000 0.991 25 Q HN 0.445 nan 8.270 nan 0.000 0.498 26 F N -1.514 118.377 119.950 -0.098 0.000 2.767 26 F HA 0.346 4.874 4.527 0.001 0.000 0.323 26 F C 1.122 176.860 175.800 -0.104 0.000 1.091 26 F CA 0.247 58.176 58.000 -0.118 0.000 1.192 26 F CB 1.091 40.023 39.000 -0.112 0.000 1.056 26 F HN 0.032 nan 8.300 nan 0.000 0.571 27 G N 1.195 110.026 108.800 0.051 0.000 2.198 27 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 27 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 27 G C -0.139 174.785 174.900 0.039 0.000 1.025 27 G CA 0.354 45.459 45.100 0.008 0.000 0.769 27 G HN 0.310 nan 8.290 nan 0.000 0.507 28 D N 0.821 121.285 120.400 0.107 0.000 2.508 28 D HA 0.531 5.172 4.640 0.001 0.000 0.224 28 D C 0.785 177.125 176.300 0.068 0.000 1.171 28 D CA 1.261 55.317 54.000 0.093 0.000 1.006 28 D CB -0.283 40.591 40.800 0.123 0.000 1.073 28 D HN 0.979 nan 8.370 nan 0.000 0.513 29 G N 0.139 108.978 108.800 0.066 0.000 2.368 29 G HA2 0.444 4.404 3.960 0.001 0.000 0.293 29 G HA3 0.444 4.404 3.960 0.001 0.000 0.293 29 G C -1.077 173.882 174.900 0.098 0.000 1.467 29 G CA -0.215 44.927 45.100 0.070 0.000 0.804 29 G HN 0.408 nan 8.290 nan 0.000 0.535 30 V N -1.708 118.256 119.914 0.085 0.000 3.113 30 V HA 1.009 5.130 4.120 0.001 0.000 0.316 30 V C -0.380 175.779 176.094 0.107 0.000 1.125 30 V CA -0.936 61.412 62.300 0.079 0.000 1.026 30 V CB 1.333 33.146 31.823 -0.017 0.000 1.080 30 V HN 1.968 nan 8.190 nan 0.000 0.444 31 Y N -1.557 118.663 120.300 -0.133 0.000 2.840 31 Y HA 0.976 5.527 4.550 0.001 0.000 0.324 31 Y C -1.016 174.638 175.900 -0.410 0.000 1.378 31 Y CA -0.957 56.953 58.100 -0.316 0.000 1.077 31 Y CB 1.340 39.597 38.460 -0.339 0.000 1.361 31 Y HN 0.688 nan 8.280 nan 0.000 0.459 32 E N -0.140 119.678 120.200 -0.636 0.000 2.437 32 E HA 0.648 4.999 4.350 0.001 0.000 0.280 32 E C -1.901 174.408 176.600 -0.485 0.000 1.044 32 E CA -0.833 55.181 56.400 -0.644 0.000 0.826 32 E CB 2.745 31.914 29.700 -0.885 0.000 1.358 32 E HN 0.572 nan 8.360 nan 0.000 0.459 33 V N 1.213 121.029 119.914 -0.163 0.000 2.577 33 V HA 0.284 4.404 4.120 0.001 0.000 0.294 33 V C -0.461 175.579 176.094 -0.091 0.000 1.052 33 V CA -0.731 61.548 62.300 -0.034 0.000 0.891 33 V CB 1.788 33.635 31.823 0.039 0.000 1.017 33 V HN 0.418 nan 8.190 nan 0.000 0.436 34 V N 3.675 123.583 119.914 -0.011 0.000 2.713 34 V HA 0.605 4.726 4.120 0.001 0.000 0.307 34 V C -0.030 176.092 176.094 0.046 0.000 1.052 34 V CA -0.933 61.287 62.300 -0.133 0.000 0.967 34 V CB 2.144 33.968 31.823 0.002 0.000 1.019 34 V HN 0.803 nan 8.190 nan 0.000 0.459 35 K N 2.048 122.479 120.400 0.053 0.000 2.138 35 K HA 0.662 4.983 4.320 0.001 0.000 0.263 35 K C -1.301 175.270 176.600 -0.048 0.000 0.965 35 K CA -0.345 55.942 56.287 0.000 0.000 0.868 35 K CB 1.714 34.167 32.500 -0.077 0.000 1.083 35 K HN 0.424 nan 8.250 nan 0.000 0.443 36 V N 5.273 125.102 119.914 -0.141 0.000 2.409 36 V HA 0.353 4.474 4.120 0.001 0.000 0.291 36 V C -1.277 174.705 176.094 -0.185 0.000 1.020 36 V CA -0.730 61.532 62.300 -0.062 0.000 0.848 36 V CB 0.934 32.767 31.823 0.018 0.000 0.990 36 V HN 0.639 nan 8.190 nan 0.000 0.430 37 Y N 3.095 123.448 120.300 0.087 0.000 2.478 37 Y HA 0.366 4.917 4.550 0.001 0.000 0.329 37 Y C 0.831 176.755 175.900 0.040 0.000 0.967 37 Y CA -1.040 57.084 58.100 0.041 0.000 1.255 37 Y CB 0.593 39.050 38.460 -0.006 0.000 1.103 37 Y HN 0.842 nan 8.280 nan 0.000 0.497 38 N N 2.480 121.274 118.700 0.156 0.000 2.708 38 N HA -0.214 4.527 4.740 0.001 0.000 0.255 38 N C 1.051 176.619 175.510 0.097 0.000 1.046 38 N CA 0.741 53.855 53.050 0.105 0.000 0.715 38 N CB -0.788 37.756 38.487 0.095 0.000 0.895 38 N HN 1.116 nan 8.380 nan 0.000 0.545 39 G N -0.835 108.016 108.800 0.084 0.000 2.257 39 G HA2 -0.372 3.588 3.960 0.001 0.000 0.267 39 G HA3 -0.372 3.588 3.960 0.001 0.000 0.267 39 G C -0.094 174.880 174.900 0.124 0.000 0.984 39 G CA 0.792 45.942 45.100 0.083 0.000 0.626 39 G HN 0.566 nan 8.290 nan 0.000 0.540 40 E N 0.670 120.961 120.200 0.152 0.000 2.156 40 E HA 0.505 4.856 4.350 0.001 0.000 0.279 40 E C 0.610 177.346 176.600 0.228 0.000 0.965 40 E CA -0.559 55.953 56.400 0.187 0.000 0.789 40 E CB 0.680 30.488 29.700 0.180 0.000 1.098 40 E HN 0.391 nan 8.360 nan 0.000 0.397 41 M N 2.958 122.690 119.600 0.219 0.000 2.200 41 M HA 0.194 4.675 4.480 0.001 0.000 0.355 41 M C -0.260 176.217 176.300 0.295 0.000 1.283 41 M CA -0.215 55.218 55.300 0.222 0.000 1.124 41 M CB 0.342 33.053 32.600 0.186 0.000 1.625 41 M HN 0.385 nan 8.290 nan 0.000 0.463 42 F N 3.209 123.261 119.950 0.170 0.000 2.408 42 F HA 0.243 4.771 4.527 0.002 0.000 0.344 42 F C 0.807 176.714 175.800 0.178 0.000 1.112 42 F CA -0.500 57.627 58.000 0.212 0.000 1.096 42 F CB 0.769 39.993 39.000 0.374 0.000 1.129 42 F HN 0.855 nan 8.300 nan 0.000 0.486 43 T N 1.962 116.188 114.554 -0.547 0.000 3.622 43 T HA -0.232 4.119 4.350 0.001 0.000 0.380 43 T C 0.924 175.615 174.700 -0.014 0.000 0.764 43 T CA 0.695 62.577 62.100 -0.365 0.000 1.908 43 T CB -2.519 66.048 68.868 -0.501 0.000 1.771 43 T HN 0.736 nan 8.240 nan 0.000 0.706 44 V N 0.641 120.546 119.914 -0.014 0.000 2.515 44 V HA -0.173 3.948 4.120 0.001 0.000 0.250 44 V C 2.406 178.487 176.094 -0.021 0.000 1.058 44 V CA 2.244 64.557 62.300 0.022 0.000 1.064 44 V CB -0.360 31.457 31.823 -0.011 0.000 0.675 44 V HN 0.763 nan 8.190 nan 0.000 0.461 45 N N 0.262 118.897 118.700 -0.109 0.000 2.188 45 N HA -0.143 4.598 4.740 0.001 0.000 0.184 45 N C 1.714 177.185 175.510 -0.065 0.000 1.018 45 N CA 1.521 54.492 53.050 -0.131 0.000 0.858 45 N CB -0.275 38.125 38.487 -0.145 0.000 0.989 45 N HN 0.538 nan 8.380 nan 0.000 0.426 46 E N 0.216 120.390 120.200 -0.043 0.000 2.077 46 E HA -0.093 4.258 4.350 0.001 0.000 0.193 46 E C 1.869 178.427 176.600 -0.069 0.000 0.989 46 E CA 0.948 57.308 56.400 -0.067 0.000 0.800 46 E CB -0.308 29.335 29.700 -0.095 0.000 0.746 46 E HN 0.524 nan 8.360 nan 0.000 0.452 47 H N -0.406 118.660 119.070 -0.007 0.000 2.389 47 H HA 0.029 4.586 4.556 0.001 0.000 0.299 47 H C 2.116 177.489 175.328 0.075 0.000 1.081 47 H CA 1.192 57.267 56.048 0.045 0.000 1.345 47 H CB 0.049 29.892 29.762 0.135 0.000 1.393 47 H HN 0.181 nan 8.280 nan 0.000 0.520 48 I N 0.796 121.475 120.570 0.181 0.000 2.394 48 I HA -0.199 3.972 4.170 0.001 0.000 0.251 48 I C 1.634 177.758 176.117 0.012 0.000 1.136 48 I CA 0.919 62.274 61.300 0.092 0.000 1.425 48 I CB -0.101 37.884 38.000 -0.025 0.000 1.079 48 I HN 0.060 nan 8.210 nan 0.000 0.425 49 D N 0.522 120.897 120.400 -0.041 0.000 2.224 49 D HA -0.132 4.509 4.640 0.001 0.000 0.205 49 D C 2.203 178.495 176.300 -0.012 0.000 0.965 49 D CA 0.851 54.813 54.000 -0.063 0.000 0.852 49 D CB -0.164 40.588 40.800 -0.081 0.000 0.947 49 D HN 0.229 nan 8.370 nan 0.000 0.494 50 R N -0.053 120.430 120.500 -0.028 0.000 2.200 50 R HA 0.042 4.383 4.340 0.001 0.000 0.208 50 R C 2.026 178.302 176.300 -0.039 0.000 1.033 50 R CA 0.177 56.244 56.100 -0.054 0.000 1.000 50 R CB -0.045 30.182 30.300 -0.122 0.000 0.906 50 R HN 0.088 nan 8.270 nan 0.000 0.462 51 L N -0.210 121.015 121.223 0.004 0.000 2.023 51 L HA -0.105 4.236 4.340 0.001 0.000 0.205 51 L C 1.537 178.401 176.870 -0.009 0.000 1.073 51 L CA 1.658 56.481 54.840 -0.028 0.000 0.745 51 L CB -0.483 41.578 42.059 0.004 0.000 0.900 51 L HN 0.103 nan 8.230 nan 0.000 0.435 52 Y N -0.133 120.091 120.300 -0.126 0.000 2.274 52 Y HA -0.198 4.353 4.550 0.001 0.000 0.290 52 Y C 2.514 178.373 175.900 -0.068 0.000 1.145 52 Y CA 1.259 59.300 58.100 -0.099 0.000 1.203 52 Y CB -1.017 37.385 38.460 -0.097 0.000 0.984 52 Y HN 0.334 nan 8.280 nan 0.000 0.533 53 A N -1.028 121.843 122.820 0.085 0.000 1.873 53 A HA -0.157 4.164 4.320 0.001 0.000 0.215 53 A C 2.448 180.032 177.584 -0.000 0.000 1.186 53 A CA 1.915 53.969 52.037 0.028 0.000 0.616 53 A CB -0.969 18.032 19.000 0.001 0.000 0.823 53 A HN 0.356 nan 8.150 nan 0.000 0.442 54 S N -0.174 115.513 115.700 -0.021 0.000 2.402 54 S HA 0.011 4.482 4.470 0.001 0.000 0.229 54 S C 2.230 176.819 174.600 -0.019 0.000 1.021 54 S CA 1.049 59.232 58.200 -0.027 0.000 0.974 54 S CB -0.355 62.809 63.200 -0.060 0.000 0.800 54 S HN 0.766 nan 8.310 nan 0.000 0.484 55 A N 1.414 124.205 122.820 -0.048 0.000 1.898 55 A HA -0.095 4.226 4.320 0.001 0.000 0.216 55 A C 1.998 179.555 177.584 -0.045 0.000 1.181 55 A CA 1.426 53.422 52.037 -0.069 0.000 0.620 55 A CB -0.548 18.362 19.000 -0.149 0.000 0.819 55 A HN 0.548 nan 8.150 nan 0.000 0.442 56 E N 0.108 120.294 120.200 -0.025 0.000 2.204 56 E HA -0.196 4.155 4.350 0.001 0.000 0.195 56 E C 1.679 178.287 176.600 0.014 0.000 0.990 56 E CA 1.187 57.585 56.400 -0.002 0.000 0.821 56 E CB -0.074 29.636 29.700 0.017 0.000 0.750 56 E HN 0.604 nan 8.360 nan 0.000 0.477 57 K N 0.230 120.641 120.400 0.018 0.000 2.288 57 K HA -0.057 4.264 4.320 0.001 0.000 0.201 57 K C 1.886 178.526 176.600 0.067 0.000 1.048 57 K CA 1.064 57.370 56.287 0.032 0.000 0.956 57 K CB 0.037 32.549 32.500 0.020 0.000 0.746 57 K HN 0.391 nan 8.250 nan 0.000 0.461 58 I N -3.006 117.604 120.570 0.067 0.000 4.009 58 I HA 0.247 4.418 4.170 0.001 0.000 0.331 58 I C -0.654 175.484 176.117 0.036 0.000 1.462 58 I CA -0.640 60.725 61.300 0.109 0.000 1.117 58 I CB 0.314 38.379 38.000 0.109 0.000 1.091 58 I HN -0.070 nan 8.210 nan 0.000 0.410 59 R N 1.499 122.010 120.500 0.018 0.000 3.332 59 R HA -0.057 4.284 4.340 0.001 0.000 0.263 59 R C -0.690 175.514 176.300 -0.160 0.000 1.053 59 R CA 0.493 56.576 56.100 -0.029 0.000 0.705 59 R CB -1.846 28.515 30.300 0.101 0.000 1.166 59 R HN 0.534 nan 8.270 nan 0.000 0.427 60 I N 0.454 120.939 120.570 -0.141 0.000 2.354 60 I HA 0.177 4.348 4.170 0.001 0.000 0.292 60 I C 0.554 176.588 176.117 -0.137 0.000 0.989 60 I CA -0.469 60.731 61.300 -0.167 0.000 1.188 60 I CB 2.070 39.978 38.000 -0.152 0.000 1.342 60 I HN -0.028 nan 8.210 nan 0.000 0.457 61 T N 7.183 121.658 114.554 -0.132 0.000 2.832 61 T HA 0.458 4.809 4.350 0.001 0.000 0.313 61 T C 0.222 174.825 174.700 -0.162 0.000 1.035 61 T CA -0.364 61.666 62.100 -0.116 0.000 0.950 61 T CB 0.071 68.895 68.868 -0.073 0.000 0.984 61 T HN 0.270 nan 8.240 nan 0.000 0.486 62 I N 6.383 126.812 120.570 -0.235 0.000 2.587 62 I HA 0.098 4.269 4.170 0.001 0.000 0.284 62 I C -0.591 175.392 176.117 -0.222 0.000 1.134 62 I CA -1.665 59.450 61.300 -0.307 0.000 1.410 62 I CB 1.026 38.673 38.000 -0.588 0.000 1.392 62 I HN 0.432 nan 8.210 nan 0.000 0.545 63 P HA -0.115 nan 4.420 nan 0.000 0.230 63 P C -0.405 176.822 177.300 -0.121 0.000 1.158 63 P CA 1.263 64.187 63.100 -0.295 0.000 0.769 63 P CB 0.113 31.564 31.700 -0.416 0.000 0.807 64 Y N 0.068 120.475 120.300 0.179 0.000 2.567 64 Y HA 0.397 4.948 4.550 0.001 0.000 0.333 64 Y C 1.463 177.561 175.900 0.331 0.000 1.106 64 Y CA -1.779 56.458 58.100 0.228 0.000 1.157 64 Y CB -0.177 38.437 38.460 0.257 0.000 1.277 64 Y HN -0.269 nan 8.280 nan 0.000 0.490 65 T N -2.211 112.596 114.554 0.421 0.000 2.816 65 T HA 0.267 4.618 4.350 0.001 0.000 0.282 65 T C 0.755 175.617 174.700 0.271 0.000 0.993 65 T CA -0.896 61.371 62.100 0.277 0.000 0.994 65 T CB 0.861 69.823 68.868 0.156 0.000 1.025 65 T HN 0.618 nan 8.240 nan 0.000 0.529 66 K N 0.145 120.533 120.400 -0.019 0.000 2.360 66 K HA -0.102 4.219 4.320 0.001 0.000 0.201 66 K C 1.302 177.970 176.600 0.112 0.000 1.046 66 K CA 1.023 57.234 56.287 -0.127 0.000 0.945 66 K CB -0.058 32.212 32.500 -0.382 0.000 0.750 66 K HN 0.536 nan 8.250 nan 0.000 0.464 67 D N 0.873 121.350 120.400 0.128 0.000 2.120 67 D HA -0.108 4.533 4.640 0.001 0.000 0.202 67 D C 1.783 178.179 176.300 0.161 0.000 0.972 67 D CA 1.050 55.139 54.000 0.147 0.000 0.837 67 D CB 0.075 40.925 40.800 0.084 0.000 0.989 67 D HN -0.045 nan 8.370 nan 0.000 0.469 68 K N 0.098 120.594 120.400 0.159 0.000 2.152 68 K HA -0.122 4.199 4.320 0.001 0.000 0.206 68 K C 1.904 178.568 176.600 0.107 0.000 1.048 68 K CA 0.844 57.184 56.287 0.089 0.000 0.933 68 K CB -0.595 31.957 32.500 0.086 0.000 0.721 68 K HN 0.033 nan 8.250 nan 0.000 0.447 69 F N 0.295 120.331 119.950 0.144 0.000 2.128 69 F HA -0.093 4.435 4.527 0.001 0.000 0.295 69 F C 2.441 178.309 175.800 0.113 0.000 1.100 69 F CA 1.833 59.931 58.000 0.164 0.000 1.260 69 F CB -0.540 38.631 39.000 0.284 0.000 1.009 69 F HN 0.278 nan 8.300 nan 0.000 0.476 70 H N 0.568 119.790 119.070 0.254 0.000 2.289 70 H HA -0.230 4.327 4.556 0.001 0.000 0.296 70 H C 2.291 177.657 175.328 0.063 0.000 1.091 70 H CA 2.411 58.534 56.048 0.124 0.000 1.274 70 H CB -0.826 28.976 29.762 0.067 0.000 1.364 70 H HN 0.449 nan 8.280 nan 0.000 0.490 71 Q N -0.516 119.267 119.800 -0.028 0.000 2.077 71 Q HA -0.154 4.187 4.340 0.001 0.000 0.206 71 Q C 2.230 178.198 176.000 -0.054 0.000 0.989 71 Q CA 1.860 57.598 55.803 -0.108 0.000 0.853 71 Q CB -0.153 28.539 28.738 -0.077 0.000 0.907 71 Q HN 0.397 nan 8.270 nan 0.000 0.418 72 L N 0.693 121.867 121.223 -0.081 0.000 2.042 72 L HA -0.191 4.149 4.340 0.001 0.000 0.210 72 L C 2.357 179.164 176.870 -0.105 0.000 1.076 72 L CA 1.483 56.240 54.840 -0.138 0.000 0.749 72 L CB -0.770 41.132 42.059 -0.262 0.000 0.893 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 L N -1.597 119.582 121.223 -0.073 0.000 2.079 73 L HA -0.290 4.051 4.340 0.001 0.000 0.210 73 L C 2.629 179.520 176.870 0.035 0.000 1.081 73 L CA 1.433 56.247 54.840 -0.044 0.000 0.752 73 L CB -0.667 41.386 42.059 -0.010 0.000 0.896 73 L HN 0.479 nan 8.230 nan 0.000 0.433 74 H N 0.281 119.322 119.070 -0.048 0.000 2.357 74 H HA -0.146 4.411 4.556 0.001 0.000 0.301 74 H C 1.998 177.289 175.328 -0.061 0.000 1.082 74 H CA 1.559 57.575 56.048 -0.053 0.000 1.342 74 H CB 0.389 30.079 29.762 -0.120 0.000 1.389 74 H HN 0.439 nan 8.280 nan 0.000 0.511 75 E N 0.328 120.453 120.200 -0.125 0.000 2.077 75 E HA -0.171 4.180 4.350 0.001 0.000 0.193 75 E C 2.312 178.814 176.600 -0.164 0.000 0.989 75 E CA 0.822 57.118 56.400 -0.174 0.000 0.800 75 E CB -0.024 29.600 29.700 -0.126 0.000 0.746 75 E HN 0.264 nan 8.360 nan 0.000 0.452 76 L N 0.711 121.873 121.223 -0.102 0.000 2.131 76 L HA -0.155 4.186 4.340 0.001 0.000 0.210 76 L C 2.157 179.005 176.870 -0.036 0.000 1.092 76 L CA 1.186 55.997 54.840 -0.047 0.000 0.759 76 L CB -0.052 42.004 42.059 -0.004 0.000 0.903 76 L HN -0.051 nan 8.230 nan 0.000 0.435 77 V N -0.559 119.315 119.914 -0.067 0.000 2.427 77 V HA -0.223 3.897 4.120 0.001 0.000 0.248 77 V C 2.394 178.434 176.094 -0.089 0.000 1.051 77 V CA 1.886 64.155 62.300 -0.053 0.000 1.048 77 V CB -0.582 31.218 31.823 -0.038 0.000 0.666 77 V HN 0.491 nan 8.190 nan 0.000 0.456 78 E N -0.048 120.047 120.200 -0.175 0.000 2.046 78 E HA -0.140 4.211 4.350 0.001 0.000 0.190 78 E C 2.275 178.806 176.600 -0.115 0.000 0.982 78 E CA 0.739 57.043 56.400 -0.161 0.000 0.800 78 E CB -0.172 29.390 29.700 -0.232 0.000 0.756 78 E HN 0.450 nan 8.360 nan 0.000 0.449 79 K N 0.941 121.250 120.400 -0.153 0.000 2.152 79 K HA -0.100 4.221 4.320 0.001 0.000 0.206 79 K C 1.483 178.082 176.600 -0.003 0.000 1.048 79 K CA 0.859 57.022 56.287 -0.207 0.000 0.933 79 K CB -0.209 32.022 32.500 -0.449 0.000 0.721 79 K HN 0.137 nan 8.250 nan 0.000 0.447 80 N N 0.914 119.646 118.700 0.053 0.000 2.373 80 N HA -0.037 4.703 4.740 0.001 0.000 0.181 80 N C -0.476 175.068 175.510 0.056 0.000 1.082 80 N CA 0.128 53.248 53.050 0.117 0.000 0.885 80 N CB 0.436 38.993 38.487 0.117 0.000 0.977 80 N HN 0.220 nan 8.380 nan 0.000 0.462 81 E N 0.425 120.635 120.200 0.016 0.000 2.360 81 E HA -0.217 4.134 4.350 0.001 0.000 0.238 81 E C -0.598 176.009 176.600 0.011 0.000 1.186 81 E CA 0.008 56.411 56.400 0.005 0.000 0.719 81 E CB -1.572 28.136 29.700 0.014 0.000 1.236 81 E HN 0.187 nan 8.360 nan 0.000 0.386 82 L N 1.035 122.264 121.223 0.011 0.000 2.477 82 L HA 0.081 4.422 4.340 0.001 0.000 0.272 82 L C 1.101 177.979 176.870 0.013 0.000 1.157 82 L CA 0.799 55.646 54.840 0.011 0.000 0.889 82 L CB 0.499 42.566 42.059 0.013 0.000 1.158 82 L HN 0.222 nan 8.230 nan 0.000 0.473 83 N N 2.386 121.094 118.700 0.012 0.000 2.272 83 N HA 0.053 4.794 4.740 0.001 0.000 0.195 83 N C -0.461 175.062 175.510 0.022 0.000 1.048 83 N CA 0.583 53.647 53.050 0.022 0.000 0.912 83 N CB 0.462 38.962 38.487 0.022 0.000 1.096 83 N HN 0.627 nan 8.380 nan 0.000 0.471 84 T N 0.264 114.822 114.554 0.007 0.000 2.833 84 T HA 0.633 4.983 4.350 0.001 0.000 0.297 84 T C -0.212 174.459 174.700 -0.048 0.000 1.015 84 T CA -0.580 61.512 62.100 -0.013 0.000 0.963 84 T CB 1.496 70.379 68.868 0.025 0.000 0.955 84 T HN 0.575 nan 8.240 nan 0.000 0.449 85 G N 2.121 110.870 108.800 -0.085 0.000 2.637 85 G HA2 0.474 4.435 3.960 0.001 0.000 0.112 85 G HA3 0.474 4.435 3.960 0.001 0.000 0.112 85 G C -1.373 173.487 174.900 -0.066 0.000 1.181 85 G CA -0.637 44.391 45.100 -0.119 0.000 1.150 85 G HN 0.924 nan 8.290 nan 0.000 0.561 86 H N -1.238 117.826 119.070 -0.010 0.000 3.014 86 H HA 0.661 5.218 4.556 0.001 0.000 0.337 86 H C -1.711 173.641 175.328 0.040 0.000 1.320 86 H CA -0.940 55.112 56.048 0.008 0.000 1.128 86 H CB 1.486 31.259 29.762 0.019 0.000 1.862 86 H HN 0.519 nan 8.280 nan 0.000 0.536 87 I N 1.671 122.432 120.570 0.318 0.000 2.404 87 I HA 0.246 4.417 4.170 0.001 0.000 0.293 87 I C -1.280 175.063 176.117 0.377 0.000 0.992 87 I CA -0.955 60.517 61.300 0.286 0.000 1.149 87 I CB 1.789 39.939 38.000 0.251 0.000 1.315 87 I HN 0.473 nan 8.210 nan 0.000 0.446 88 Y N 8.089 128.456 120.300 0.112 0.000 2.341 88 Y HA 0.667 5.218 4.550 0.002 0.000 0.338 88 Y C -1.353 174.690 175.900 0.238 0.000 0.965 88 Y CA -1.060 57.059 58.100 0.033 0.000 1.108 88 Y CB 1.147 39.427 38.460 -0.300 0.000 1.180 88 Y HN 0.434 nan 8.280 nan 0.000 0.458 89 F N 3.366 123.061 119.950 -0.425 0.000 2.588 89 F HA 0.757 5.284 4.527 0.001 0.000 0.310 89 F C -1.504 174.125 175.800 -0.284 0.000 1.082 89 F CA -1.129 56.767 58.000 -0.172 0.000 0.929 89 F CB 1.591 40.670 39.000 0.132 0.000 1.254 89 F HN 0.557 nan 8.300 nan 0.000 0.455 90 Q N 0.810 120.661 119.800 0.085 0.000 2.462 90 Q HA 0.852 5.193 4.340 0.001 0.000 0.285 90 Q C -2.371 173.751 176.000 0.202 0.000 1.035 90 Q CA -1.258 54.594 55.803 0.082 0.000 0.799 90 Q CB 2.884 31.678 28.738 0.093 0.000 1.452 90 Q HN 0.658 nan 8.270 nan 0.000 0.404 91 V N 1.198 121.201 119.914 0.147 0.000 2.623 91 V HA 0.658 4.779 4.120 0.001 0.000 0.304 91 V C -0.351 175.792 176.094 0.082 0.000 1.054 91 V CA -0.260 62.112 62.300 0.120 0.000 0.882 91 V CB 1.632 33.495 31.823 0.066 0.000 1.002 91 V HN 1.007 nan 8.190 nan 0.000 0.424 92 T N 0.806 115.408 114.554 0.081 0.000 2.950 92 T HA 0.490 4.841 4.350 0.001 0.000 0.288 92 T C 0.807 175.518 174.700 0.018 0.000 1.035 92 T CA -0.698 61.441 62.100 0.064 0.000 1.028 92 T CB 2.184 71.111 68.868 0.099 0.000 1.109 92 T HN 0.503 nan 8.240 nan 0.000 0.514 93 R N 0.278 120.773 120.500 -0.008 0.000 2.152 93 R HA 0.267 4.608 4.340 0.001 0.000 0.232 93 R C 1.173 177.457 176.300 -0.026 0.000 1.117 93 R CA 1.492 57.553 56.100 -0.065 0.000 0.981 93 R CB -0.700 29.525 30.300 -0.125 0.000 0.870 93 R HN 1.082 nan 8.270 nan 0.000 0.451 94 G N -1.830 106.985 108.800 0.026 0.000 2.293 94 G HA2 -0.131 3.830 3.960 0.001 0.000 0.282 94 G HA3 -0.131 3.830 3.960 0.001 0.000 0.282 94 G C -1.210 173.731 174.900 0.068 0.000 1.299 94 G CA -0.558 44.566 45.100 0.040 0.000 1.018 94 G HN 0.068 nan 8.290 nan 0.000 0.478 95 T N 0.571 115.164 114.554 0.064 0.000 2.779 95 T HA 0.750 5.101 4.350 0.001 0.000 0.280 95 T C -0.244 174.497 174.700 0.068 0.000 0.987 95 T CA 0.403 62.549 62.100 0.076 0.000 0.966 95 T CB 1.277 70.187 68.868 0.071 0.000 0.933 95 T HN 1.402 nan 8.240 nan 0.000 0.442 96 S N 3.571 119.324 115.700 0.087 0.000 2.537 96 S HA 0.595 5.065 4.470 0.001 0.000 0.271 96 S C -2.955 171.707 174.600 0.103 0.000 1.148 96 S CA -1.404 56.846 58.200 0.083 0.000 0.868 96 S CB 1.434 64.681 63.200 0.080 0.000 1.115 96 S HN 0.393 nan 8.310 nan 0.000 0.461 97 P HA 0.050 nan 4.420 nan 0.000 0.265 97 P C -0.560 176.821 177.300 0.135 0.000 1.187 97 P CA -0.115 63.042 63.100 0.095 0.000 0.766 97 P CB 0.165 31.910 31.700 0.074 0.000 0.820 98 R N 1.917 122.507 120.500 0.151 0.000 2.485 98 R HA 0.291 4.632 4.340 0.001 0.000 0.304 98 R C -0.490 175.960 176.300 0.249 0.000 0.934 98 R CA 0.520 56.760 56.100 0.233 0.000 1.102 98 R CB -0.569 29.831 30.300 0.165 0.000 0.906 98 R HN 0.647 nan 8.270 nan 0.000 0.407 99 A N 4.084 127.080 122.820 0.294 0.000 2.547 99 A HA 0.201 4.522 4.320 0.001 0.000 0.298 99 A C -0.305 177.240 177.584 -0.064 0.000 1.062 99 A CA -0.776 51.368 52.037 0.178 0.000 0.748 99 A CB 0.872 19.936 19.000 0.106 0.000 1.288 99 A HN 0.944 nan 8.150 nan 0.000 0.396 100 H N 1.279 120.219 119.070 -0.217 0.000 2.353 100 H HA -0.109 4.448 4.556 0.001 0.000 0.300 100 H C 1.107 176.236 175.328 -0.331 0.000 1.090 100 H CA 1.711 57.479 56.048 -0.466 0.000 1.327 100 H CB 0.313 29.945 29.762 -0.218 0.000 1.383 100 H HN 0.802 nan 8.280 nan 0.000 0.508 101 Q N 1.208 120.974 119.800 -0.057 0.000 2.368 101 Q HA -0.013 4.328 4.340 0.001 0.000 0.237 101 Q C -0.322 175.708 176.000 0.050 0.000 0.987 101 Q CA -0.375 55.369 55.803 -0.099 0.000 0.896 101 Q CB 0.378 29.059 28.738 -0.095 0.000 1.241 101 Q HN 0.002 nan 8.270 nan 0.000 0.485 102 F N 1.572 121.485 119.950 -0.062 0.000 2.595 102 F HA 0.161 4.688 4.527 0.001 0.000 0.359 102 F C -1.471 174.314 175.800 -0.025 0.000 1.147 102 F CA -1.506 56.466 58.000 -0.046 0.000 1.341 102 F CB -1.027 37.956 39.000 -0.027 0.000 1.104 102 F HN 0.499 nan 8.300 nan 0.000 0.603 103 P HA 0.208 nan 4.420 nan 0.000 0.343 103 P C -0.705 176.648 177.300 0.090 0.000 1.358 103 P CA -0.445 62.714 63.100 0.099 0.000 0.802 103 P CB 0.507 32.247 31.700 0.065 0.000 1.886 104 E N -0.664 119.569 120.200 0.055 0.000 2.254 104 E HA 0.208 4.559 4.350 0.001 0.000 0.261 104 E C 0.161 176.777 176.600 0.025 0.000 1.051 104 E CA -0.300 56.126 56.400 0.043 0.000 0.902 104 E CB 0.256 29.976 29.700 0.033 0.000 1.168 104 E HN 0.226 nan 8.360 nan 0.000 0.423 105 N N -0.297 118.416 118.700 0.021 0.000 2.567 105 N HA -0.056 4.684 4.740 0.001 0.000 0.195 105 N C 0.615 176.123 175.510 -0.002 0.000 1.242 105 N CA 0.272 53.325 53.050 0.004 0.000 0.884 105 N CB 0.225 38.718 38.487 0.009 0.000 1.007 105 N HN 0.280 nan 8.380 nan 0.000 0.450 106 T N -0.161 114.395 114.554 0.003 0.000 2.852 106 T HA -0.026 4.325 4.350 0.001 0.000 0.256 106 T C 1.004 175.700 174.700 -0.007 0.000 1.038 106 T CA 0.244 62.345 62.100 0.001 0.000 1.141 106 T CB -0.045 68.827 68.868 0.008 0.000 0.869 106 T HN 0.171 nan 8.240 nan 0.000 0.439 107 V N 1.980 121.891 119.914 -0.004 0.000 2.509 107 V HA 0.294 4.415 4.120 0.001 0.000 0.297 107 V C -0.251 175.828 176.094 -0.026 0.000 1.014 107 V CA -0.923 61.372 62.300 -0.008 0.000 1.127 107 V CB -0.178 31.647 31.823 0.003 0.000 0.925 107 V HN 0.081 nan 8.190 nan 0.000 0.480 108 K N 6.548 126.931 120.400 -0.028 0.000 2.218 108 K HA 0.516 4.837 4.320 0.001 0.000 0.276 108 K C -2.443 174.134 176.600 -0.040 0.000 1.022 108 K CA -1.578 54.682 56.287 -0.045 0.000 0.946 108 K CB 0.658 33.129 32.500 -0.049 0.000 1.000 108 K HN 0.585 nan 8.250 nan 0.000 0.468 109 P HA 0.073 nan 4.420 nan 0.000 0.275 109 P C -0.993 176.310 177.300 0.005 0.000 1.227 109 P CA -0.496 62.582 63.100 -0.036 0.000 0.781 109 P CB 0.743 32.398 31.700 -0.074 0.000 0.906 110 V N 4.916 124.867 119.914 0.061 0.000 2.406 110 V HA 0.270 4.390 4.120 0.001 0.000 0.272 110 V C 0.477 176.680 176.094 0.182 0.000 1.043 110 V CA -0.190 62.190 62.300 0.132 0.000 0.915 110 V CB 0.348 32.283 31.823 0.186 0.000 0.988 110 V HN 0.390 nan 8.190 nan 0.000 0.466 111 I N 6.011 126.717 120.570 0.227 0.000 2.377 111 I HA 0.505 4.676 4.170 0.001 0.000 0.293 111 I C -0.699 175.634 176.117 0.360 0.000 0.987 111 I CA -0.452 61.012 61.300 0.274 0.000 1.185 111 I CB 1.698 39.853 38.000 0.258 0.000 1.341 111 I HN 0.336 nan 8.210 nan 0.000 0.455 112 I N 4.369 125.141 120.570 0.337 0.000 2.582 112 I HA 0.657 4.828 4.170 0.001 0.000 0.292 112 I C 0.100 176.450 176.117 0.388 0.000 1.066 112 I CA -0.360 61.146 61.300 0.344 0.000 1.053 112 I CB 1.922 40.105 38.000 0.304 0.000 1.241 112 I HN 0.688 nan 8.210 nan 0.000 0.421 113 G N 5.887 114.922 108.800 0.392 0.000 2.760 113 G HA2 0.651 4.612 3.960 0.001 0.000 0.296 113 G HA3 0.651 4.612 3.960 0.001 0.000 0.296 113 G C -1.969 173.194 174.900 0.439 0.000 1.427 113 G CA -0.405 44.940 45.100 0.409 0.000 1.109 113 G HN 0.560 nan 8.290 nan 0.000 0.553 114 Y N -0.797 119.672 120.300 0.283 0.000 2.638 114 Y HA 0.841 5.392 4.550 0.001 0.000 0.335 114 Y C 0.047 176.075 175.900 0.213 0.000 1.155 114 Y CA -1.008 57.212 58.100 0.199 0.000 1.046 114 Y CB 1.028 39.573 38.460 0.141 0.000 1.303 114 Y HN 0.767 nan 8.280 nan 0.000 0.460 115 T N -0.497 114.196 114.554 0.231 0.000 2.923 115 T HA 0.701 5.052 4.350 0.001 0.000 0.281 115 T C -1.000 173.736 174.700 0.061 0.000 0.995 115 T CA -0.885 61.273 62.100 0.097 0.000 0.985 115 T CB 1.978 70.894 68.868 0.081 0.000 1.114 115 T HN 0.916 nan 8.240 nan 0.000 0.548 116 K N 0.345 120.684 120.400 -0.103 0.000 2.579 116 K HA 0.137 4.458 4.320 0.001 0.000 0.257 116 K C -1.306 175.147 176.600 -0.244 0.000 0.950 116 K CA -0.457 55.726 56.287 -0.174 0.000 0.862 116 K CB 1.707 34.052 32.500 -0.260 0.000 1.317 116 K HN 0.628 nan 8.250 nan 0.000 0.436 117 E N 2.865 122.994 120.200 -0.118 0.000 2.351 117 E HA 0.045 4.396 4.350 0.001 0.000 0.266 117 E C -0.908 175.632 176.600 -0.099 0.000 1.031 117 E CA 0.357 56.704 56.400 -0.088 0.000 0.911 117 E CB 0.674 30.352 29.700 -0.037 0.000 0.986 117 E HN 0.450 nan 8.360 nan 0.000 0.446 118 N N 4.593 123.238 118.700 -0.092 0.000 2.599 118 N HA 0.170 4.911 4.740 0.001 0.000 0.283 118 N C -2.738 172.776 175.510 0.007 0.000 1.160 118 N CA -1.155 51.876 53.050 -0.033 0.000 0.869 118 N CB 2.158 40.631 38.487 -0.024 0.000 1.448 118 N HN 0.144 nan 8.380 nan 0.000 0.535 119 P HA 0.111 nan 4.420 nan 0.000 0.272 119 P C -0.563 176.778 177.300 0.068 0.000 1.254 119 P CA -0.177 62.949 63.100 0.043 0.000 0.795 119 P CB 1.310 33.034 31.700 0.041 0.000 1.022 120 R N 1.020 121.573 120.500 0.089 0.000 2.438 120 R HA 0.210 4.550 4.340 0.001 0.000 0.287 120 R C -1.483 174.865 176.300 0.080 0.000 1.077 120 R CA -1.432 54.737 56.100 0.114 0.000 1.034 120 R CB -0.235 30.157 30.300 0.153 0.000 0.993 120 R HN 0.425 nan 8.270 nan 0.000 0.459 121 P HA -0.004 nan 4.420 nan 0.000 0.232 121 P C 0.594 177.901 177.300 0.011 0.000 1.738 121 P CA 0.202 63.325 63.100 0.038 0.000 0.948 121 P CB -0.029 31.691 31.700 0.033 0.000 1.943 122 L N -0.038 121.197 121.223 0.021 0.000 2.034 122 L HA -0.248 4.093 4.340 0.001 0.000 0.217 122 L C 2.616 179.478 176.870 -0.013 0.000 1.077 122 L CA 1.942 56.787 54.840 0.008 0.000 0.769 122 L CB -1.013 41.053 42.059 0.013 0.000 0.890 122 L HN 0.242 nan 8.230 nan 0.000 0.435 123 E N 0.661 120.850 120.200 -0.018 0.000 2.058 123 E HA -0.250 4.101 4.350 0.001 0.000 0.194 123 E C 1.914 178.480 176.600 -0.057 0.000 0.997 123 E CA 1.841 58.222 56.400 -0.031 0.000 0.801 123 E CB -0.045 29.639 29.700 -0.027 0.000 0.746 123 E HN 0.566 nan 8.360 nan 0.000 0.450 124 N N 0.031 118.678 118.700 -0.089 0.000 2.084 124 N HA -0.148 4.593 4.740 0.001 0.000 0.190 124 N C 2.047 177.495 175.510 -0.103 0.000 1.030 124 N CA 0.940 53.902 53.050 -0.147 0.000 0.849 124 N CB -0.099 38.226 38.487 -0.269 0.000 1.012 124 N HN 0.145 nan 8.380 nan 0.000 0.423 125 L N 0.779 121.959 121.223 -0.071 0.000 2.261 125 L HA -0.165 4.176 4.340 0.001 0.000 0.216 125 L C 2.403 179.243 176.870 -0.049 0.000 1.114 125 L CA 1.064 55.872 54.840 -0.054 0.000 0.777 125 L CB -0.222 41.821 42.059 -0.026 0.000 0.910 125 L HN 0.342 nan 8.230 nan 0.000 0.440 126 E N 0.269 120.444 120.200 -0.043 0.000 2.094 126 E HA -0.092 4.259 4.350 0.001 0.000 0.193 126 E C 1.855 178.435 176.600 -0.034 0.000 0.950 126 E CA 0.284 56.663 56.400 -0.035 0.000 0.842 126 E CB 0.278 29.962 29.700 -0.027 0.000 0.816 126 E HN 0.306 nan 8.360 nan 0.000 0.465 127 K N 0.140 120.518 120.400 -0.036 0.000 2.400 127 K HA 0.162 4.483 4.320 0.001 0.000 0.194 127 K C 0.494 177.076 176.600 -0.031 0.000 1.033 127 K CA 0.390 56.659 56.287 -0.030 0.000 1.021 127 K CB 0.843 33.326 32.500 -0.028 0.000 0.808 127 K HN 0.296 nan 8.250 nan 0.000 0.505 128 G N 0.989 109.762 108.800 -0.045 0.000 2.796 128 G HA2 -0.204 3.757 3.960 0.001 0.000 0.571 128 G HA3 -0.204 3.757 3.960 0.001 0.000 0.571 128 G C -0.464 174.401 174.900 -0.058 0.000 1.370 128 G CA -0.478 44.600 45.100 -0.037 0.000 0.856 128 G HN 0.247 nan 8.290 nan 0.000 0.538 129 V N -3.564 116.329 119.914 -0.035 0.000 3.158 129 V HA 0.955 5.075 4.120 0.001 0.000 0.311 129 V C 0.004 176.116 176.094 0.030 0.000 1.181 129 V CA -1.162 61.123 62.300 -0.025 0.000 1.054 129 V CB 1.925 33.712 31.823 -0.060 0.000 1.085 129 V HN 1.026 nan 8.190 nan 0.000 0.446 130 K N 0.836 121.265 120.400 0.048 0.000 2.118 130 K HA 0.898 5.219 4.320 0.001 0.000 0.254 130 K C -0.326 176.307 176.600 0.055 0.000 0.961 130 K CA -0.088 56.220 56.287 0.034 0.000 0.876 130 K CB 1.951 34.463 32.500 0.020 0.000 1.077 130 K HN 1.168 nan 8.250 nan 0.000 0.440 131 A N 0.718 123.536 122.820 -0.004 0.000 2.530 131 A HA 0.759 5.079 4.320 0.001 0.000 0.288 131 A C -1.086 176.435 177.584 -0.104 0.000 1.172 131 A CA -0.601 51.414 52.037 -0.036 0.000 0.733 131 A CB 2.112 21.074 19.000 -0.064 0.000 1.320 131 A HN 0.536 nan 8.150 nan 0.000 0.419 132 T N -0.524 113.961 114.554 -0.116 0.000 2.933 132 T HA 0.590 4.941 4.350 0.001 0.000 0.305 132 T C -1.771 172.890 174.700 -0.065 0.000 1.092 132 T CA -0.299 61.742 62.100 -0.097 0.000 1.008 132 T CB 0.338 69.206 68.868 -0.001 0.000 1.102 132 T HN 0.380 nan 8.240 nan 0.000 0.469 133 F N 3.489 123.490 119.950 0.085 0.000 2.445 133 F HA 0.586 5.114 4.527 0.002 0.000 0.359 133 F C 0.278 176.182 175.800 0.174 0.000 1.101 133 F CA -0.445 57.651 58.000 0.160 0.000 1.177 133 F CB 1.119 40.190 39.000 0.118 0.000 1.110 133 F HN 0.219 nan 8.300 nan 0.000 0.522 134 V N 3.307 123.409 119.914 0.313 0.000 2.709 134 V HA 0.233 4.354 4.120 0.001 0.000 0.308 134 V C -0.194 175.751 176.094 -0.248 0.000 1.062 134 V CA -1.319 61.023 62.300 0.070 0.000 0.901 134 V CB 1.929 33.775 31.823 0.038 0.000 1.003 134 V HN 0.649 nan 8.190 nan 0.000 0.425 135 E N 2.746 122.742 120.200 -0.339 0.000 2.376 135 E HA 0.012 4.363 4.350 0.001 0.000 0.266 135 E C -0.487 175.953 176.600 -0.265 0.000 1.009 135 E CA -0.319 55.779 56.400 -0.505 0.000 0.902 135 E CB 0.643 30.197 29.700 -0.243 0.000 0.972 135 E HN 0.693 nan 8.360 nan 0.000 0.439 136 D N 4.810 125.056 120.400 -0.257 0.000 2.338 136 D HA 0.041 4.682 4.640 0.001 0.000 0.255 136 D C 0.300 176.558 176.300 -0.071 0.000 1.237 136 D CA -0.037 53.889 54.000 -0.124 0.000 0.883 136 D CB 0.281 41.017 40.800 -0.106 0.000 1.087 136 D HN 0.511 nan 8.370 nan 0.000 0.485 137 I N 0.879 121.428 120.570 -0.036 0.000 3.569 137 I HA 0.331 4.501 4.170 0.001 0.000 0.334 137 I C 0.295 176.432 176.117 0.033 0.000 1.570 137 I CA -0.825 60.472 61.300 -0.005 0.000 1.082 137 I CB 0.247 38.241 38.000 -0.009 0.000 1.323 137 I HN -0.110 nan 8.210 nan 0.000 0.489 138 R N 1.679 122.212 120.500 0.055 0.000 2.553 138 R HA 0.349 4.690 4.340 0.001 0.000 0.263 138 R C -0.447 175.985 176.300 0.221 0.000 1.066 138 R CA -0.728 55.456 56.100 0.139 0.000 1.135 138 R CB 0.769 31.163 30.300 0.156 0.000 1.148 138 R HN 0.448 nan 8.270 nan 0.000 0.558 139 W N 1.892 123.187 121.300 -0.008 0.000 2.112 139 W HA 0.053 4.714 4.660 0.001 0.000 0.349 139 W C -0.144 176.369 176.519 -0.010 0.000 1.289 139 W CA -0.751 56.593 57.345 -0.003 0.000 1.256 139 W CB -0.111 29.355 29.460 0.010 0.000 1.148 139 W HN 0.499 nan 8.180 nan 0.000 0.590 140 L N 2.944 124.047 121.223 -0.200 0.000 2.693 140 L HA 0.104 4.445 4.340 0.001 0.000 0.242 140 L C 1.327 177.841 176.870 -0.594 0.000 1.157 140 L CA 0.374 55.016 54.840 -0.330 0.000 0.929 140 L CB -0.542 41.407 42.059 -0.183 0.000 1.103 140 L HN 0.303 nan 8.230 nan 0.000 0.430 141 R N -1.131 118.645 120.500 -1.206 0.000 2.834 141 R HA 0.190 4.531 4.340 0.001 0.000 0.362 141 R C 0.550 176.468 176.300 -0.637 0.000 1.147 141 R CA -0.095 55.374 56.100 -1.051 0.000 1.125 141 R CB 0.161 29.628 30.300 -1.387 0.000 1.361 141 R HN 0.196 nan 8.270 nan 0.000 0.598 142 C N 1.231 120.335 119.300 -0.327 0.000 2.485 142 C HA -0.054 4.407 4.460 0.001 0.000 0.283 142 C C 1.953 176.915 174.990 -0.046 0.000 1.478 142 C CA 0.508 59.504 59.018 -0.037 0.000 1.741 142 C CB -0.763 26.968 27.740 -0.016 0.000 1.675 142 C HN 0.564 nan 8.230 nan 0.000 0.573 143 D N 0.799 121.135 120.400 -0.107 0.000 2.348 143 D HA -0.043 4.598 4.640 0.001 0.000 0.216 143 D C 0.513 176.785 176.300 -0.047 0.000 0.970 143 D CA 0.709 54.662 54.000 -0.077 0.000 0.889 143 D CB 0.005 40.750 40.800 -0.091 0.000 0.912 143 D HN 0.434 nan 8.370 nan 0.000 0.524 144 I N 0.594 121.157 120.570 -0.011 0.000 2.354 144 I HA 0.175 4.346 4.170 0.001 0.000 0.292 144 I C 0.409 176.573 176.117 0.078 0.000 0.989 144 I CA -0.931 60.395 61.300 0.042 0.000 1.188 144 I CB 2.005 40.080 38.000 0.125 0.000 1.342 144 I HN -0.316 nan 8.210 nan 0.000 0.457 145 K N 5.769 126.147 120.400 -0.038 0.000 2.187 145 K HA 0.188 4.509 4.320 0.001 0.000 0.242 145 K C 0.249 176.795 176.600 -0.091 0.000 1.179 145 K CA -0.194 55.999 56.287 -0.155 0.000 1.097 145 K CB 0.273 32.519 32.500 -0.424 0.000 1.634 145 K HN 0.812 nan 8.250 nan 0.000 0.335 146 S N 1.659 117.446 115.700 0.145 0.000 2.694 146 S HA 0.281 4.752 4.470 0.001 0.000 0.278 146 S C 0.869 175.641 174.600 0.286 0.000 1.152 146 S CA -0.831 57.486 58.200 0.195 0.000 1.010 146 S CB 0.656 63.965 63.200 0.180 0.000 1.104 146 S HN 0.489 nan 8.310 nan 0.000 0.547 147 L N 0.383 121.700 121.223 0.156 0.000 2.653 147 L HA 0.309 4.650 4.340 0.001 0.000 0.231 147 L C 0.896 177.741 176.870 -0.042 0.000 1.153 147 L CA 0.027 54.920 54.840 0.088 0.000 0.933 147 L CB -0.532 41.571 42.059 0.074 0.000 1.175 147 L HN 0.663 nan 8.230 nan 0.000 0.473 148 N N 1.168 119.778 118.700 -0.149 0.000 2.807 148 N HA 0.182 4.923 4.740 0.001 0.000 0.259 148 N C 0.281 175.661 175.510 -0.216 0.000 1.149 148 N CA -0.099 52.760 53.050 -0.319 0.000 1.042 148 N CB 0.469 38.486 38.487 -0.783 0.000 1.367 148 N HN 0.319 nan 8.380 nan 0.000 0.516 149 L N 2.314 123.471 121.223 -0.109 0.000 2.959 149 L HA 0.122 4.463 4.340 0.001 0.000 0.259 149 L C 1.592 178.430 176.870 -0.054 0.000 1.185 149 L CA -0.140 54.671 54.840 -0.049 0.000 0.998 149 L CB 0.318 42.367 42.059 -0.016 0.000 1.337 149 L HN 0.373 nan 8.230 nan 0.000 0.555 150 L N 0.829 122.006 121.223 -0.078 0.000 2.127 150 L HA -0.060 4.281 4.340 0.001 0.000 0.211 150 L C 2.276 179.122 176.870 -0.040 0.000 1.089 150 L CA 2.043 56.846 54.840 -0.062 0.000 0.757 150 L CB -0.818 41.199 42.059 -0.070 0.000 0.899 150 L HN 0.267 nan 8.230 nan 0.000 0.434 151 G N -1.508 107.275 108.800 -0.028 0.000 2.402 151 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 151 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 151 G C 1.618 176.515 174.900 -0.006 0.000 1.162 151 G CA 0.736 45.831 45.100 -0.007 0.000 0.777 151 G HN 0.577 nan 8.290 nan 0.000 0.539 152 A N 0.617 123.436 122.820 -0.001 0.000 1.873 152 A HA 0.054 4.375 4.320 0.001 0.000 0.215 152 A C 2.734 180.307 177.584 -0.018 0.000 1.186 152 A CA 2.464 54.501 52.037 0.000 0.000 0.616 152 A CB -0.931 18.080 19.000 0.018 0.000 0.823 152 A HN 0.952 nan 8.150 nan 0.000 0.442 153 V N -1.183 118.714 119.914 -0.029 0.000 2.343 153 V HA -0.194 3.926 4.120 0.001 0.000 0.247 153 V C 2.181 178.254 176.094 -0.036 0.000 1.051 153 V CA 2.145 64.420 62.300 -0.042 0.000 1.036 153 V CB -0.835 30.956 31.823 -0.053 0.000 0.654 153 V HN 0.459 nan 8.190 nan 0.000 0.451 154 L N 0.243 121.449 121.223 -0.028 0.000 2.201 154 L HA 0.008 4.349 4.340 0.001 0.000 0.212 154 L C 2.925 179.788 176.870 -0.012 0.000 1.105 154 L CA 1.383 56.210 54.840 -0.021 0.000 0.775 154 L CB -0.768 41.280 42.059 -0.019 0.000 0.913 154 L HN 0.502 nan 8.230 nan 0.000 0.440 155 A N 0.196 123.009 122.820 -0.012 0.000 1.874 155 A HA -0.185 4.136 4.320 0.001 0.000 0.214 155 A C 2.291 179.873 177.584 -0.003 0.000 1.189 155 A CA 1.438 53.471 52.037 -0.006 0.000 0.615 155 A CB -0.269 18.726 19.000 -0.009 0.000 0.830 155 A HN 0.196 nan 8.150 nan 0.000 0.443 156 K N -0.119 120.272 120.400 -0.016 0.000 2.057 156 K HA -0.222 4.099 4.320 0.001 0.000 0.207 156 K C 2.177 178.785 176.600 0.015 0.000 1.049 156 K CA 1.998 58.274 56.287 -0.019 0.000 0.931 156 K CB -0.283 32.189 32.500 -0.047 0.000 0.714 156 K HN 0.387 nan 8.250 nan 0.000 0.440 157 Q N 1.026 120.824 119.800 -0.003 0.000 2.124 157 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 157 Q C 1.874 177.911 176.000 0.062 0.000 0.977 157 Q CA 2.112 57.922 55.803 0.011 0.000 0.850 157 Q CB -0.191 28.535 28.738 -0.021 0.000 0.901 157 Q HN 0.564 nan 8.270 nan 0.000 0.429 158 E N -1.145 119.079 120.200 0.041 0.000 2.072 158 E HA -0.152 4.199 4.350 0.001 0.000 0.191 158 E C 1.729 178.361 176.600 0.054 0.000 0.985 158 E CA 0.887 57.313 56.400 0.043 0.000 0.801 158 E CB -0.199 29.520 29.700 0.031 0.000 0.750 158 E HN 0.471 nan 8.360 nan 0.000 0.452 159 A N 0.999 123.850 122.820 0.052 0.000 1.877 159 A HA -0.226 4.095 4.320 0.001 0.000 0.216 159 A C 2.148 179.768 177.584 0.061 0.000 1.186 159 A CA 1.593 53.656 52.037 0.043 0.000 0.620 159 A CB -0.907 18.107 19.000 0.024 0.000 0.822 159 A HN 0.434 nan 8.150 nan 0.000 0.443 160 H N 0.067 119.134 119.070 -0.005 0.000 2.319 160 H HA -0.117 4.441 4.556 0.003 0.000 0.299 160 H C 1.864 177.199 175.328 0.012 0.000 1.092 160 H CA 2.033 58.084 56.048 0.005 0.000 1.302 160 H CB -0.015 29.744 29.762 -0.005 0.000 1.373 160 H HN 0.656 nan 8.280 nan 0.000 0.497 161 E N 0.298 120.578 120.200 0.133 0.000 2.268 161 E HA -0.112 4.239 4.350 0.001 0.000 0.195 161 E C 1.618 178.231 176.600 0.022 0.000 0.995 161 E CA 0.595 57.041 56.400 0.076 0.000 0.836 161 E CB 0.119 29.862 29.700 0.070 0.000 0.763 161 E HN 0.408 nan 8.360 nan 0.000 0.491 162 K N -0.267 120.142 120.400 0.014 0.000 2.417 162 K HA 0.097 4.418 4.320 0.001 0.000 0.196 162 K C 0.745 177.333 176.600 -0.020 0.000 1.023 162 K CA 0.362 56.652 56.287 0.004 0.000 1.122 162 K CB 0.744 33.253 32.500 0.015 0.000 0.850 162 K HN 0.177 nan 8.250 nan 0.000 0.521 163 G N 1.433 110.196 108.800 -0.062 0.000 2.225 163 G HA2 -0.294 3.667 3.960 0.001 0.000 0.267 163 G HA3 -0.294 3.667 3.960 0.001 0.000 0.267 163 G C 0.146 175.015 174.900 -0.052 0.000 1.024 163 G CA 0.072 45.116 45.100 -0.092 0.000 0.784 163 G HN 0.361 nan 8.290 nan 0.000 0.507 164 C N -1.473 117.811 119.300 -0.026 0.000 2.358 164 C HA 0.617 5.078 4.460 0.001 0.000 0.354 164 C C 1.574 176.609 174.990 0.076 0.000 1.183 164 C CA -0.118 58.918 59.018 0.029 0.000 2.150 164 C CB 1.171 28.925 27.740 0.023 0.000 2.361 164 C HN 0.429 nan 8.230 nan 0.000 0.535 165 Y N 1.169 121.467 120.300 -0.004 0.000 2.206 165 Y HA 0.120 4.671 4.550 0.001 0.000 0.292 165 Y C 1.050 176.980 175.900 0.050 0.000 1.123 165 Y CA 1.814 59.931 58.100 0.027 0.000 1.142 165 Y CB 0.069 38.547 38.460 0.029 0.000 1.006 165 Y HN 0.775 nan 8.280 nan 0.000 0.518 166 E N 0.195 120.376 120.200 -0.031 0.000 2.392 166 E HA 0.649 4.999 4.350 0.001 0.000 0.269 166 E C -1.689 174.896 176.600 -0.025 0.000 0.924 166 E CA -0.910 55.420 56.400 -0.117 0.000 0.784 166 E CB 1.866 31.523 29.700 -0.071 0.000 1.292 166 E HN 0.202 nan 8.360 nan 0.000 0.447 167 A N 3.323 126.128 122.820 -0.024 0.000 2.273 167 A HA 0.569 4.890 4.320 0.001 0.000 0.315 167 A C -0.693 176.907 177.584 0.028 0.000 1.256 167 A CA -0.623 51.417 52.037 0.005 0.000 0.851 167 A CB 0.073 19.079 19.000 0.009 0.000 1.172 167 A HN 0.588 nan 8.150 nan 0.000 0.508 168 I N 4.072 124.672 120.570 0.050 0.000 2.308 168 I HA 0.133 4.304 4.170 0.001 0.000 0.293 168 I C -0.244 176.013 176.117 0.233 0.000 1.078 168 I CA 0.002 61.374 61.300 0.120 0.000 1.292 168 I CB 0.604 38.658 38.000 0.091 0.000 1.423 168 I HN 0.505 nan 8.210 nan 0.000 0.493 169 L N 7.439 128.727 121.223 0.107 0.000 2.380 169 L HA 0.301 4.642 4.340 0.001 0.000 0.273 169 L C -0.262 176.635 176.870 0.046 0.000 1.138 169 L CA -0.415 54.435 54.840 0.017 0.000 0.832 169 L CB 0.281 42.313 42.059 -0.045 0.000 1.124 169 L HN 0.659 nan 8.230 nan 0.000 0.454 170 H N 0.760 119.832 119.070 0.003 0.000 2.771 170 H HA 0.677 5.234 4.556 0.001 0.000 0.361 170 H C -0.970 174.325 175.328 -0.055 0.000 1.108 170 H CA -1.145 54.868 56.048 -0.058 0.000 1.201 170 H CB 1.351 31.036 29.762 -0.128 0.000 1.681 170 H HN 0.478 nan 8.280 nan 0.000 0.534 171 R N 2.802 123.315 120.500 0.021 0.000 2.451 171 R HA 0.314 4.655 4.340 0.001 0.000 0.307 171 R C -0.792 175.528 176.300 0.034 0.000 0.965 171 R CA -0.596 55.504 56.100 0.000 0.000 0.865 171 R CB 0.338 30.621 30.300 -0.029 0.000 1.174 171 R HN 0.942 nan 8.270 nan 0.000 0.455 172 N N 3.376 122.105 118.700 0.048 0.000 2.816 172 N HA -0.253 4.488 4.740 0.001 0.000 0.247 172 N C -0.566 174.958 175.510 0.024 0.000 1.100 172 N CA 1.296 54.364 53.050 0.031 0.000 0.687 172 N CB -1.457 37.037 38.487 0.012 0.000 1.003 172 N HN 1.075 nan 8.380 nan 0.000 0.554 173 N N -2.728 115.999 118.700 0.045 0.000 2.857 173 N HA -0.218 4.523 4.740 0.001 0.000 0.242 173 N C -1.199 174.261 175.510 -0.085 0.000 0.983 173 N CA 1.653 54.662 53.050 -0.070 0.000 0.934 173 N CB -0.896 37.551 38.487 -0.066 0.000 1.115 173 N HN 0.484 nan 8.380 nan 0.000 0.593 174 T N 1.156 115.697 114.554 -0.021 0.000 2.749 174 T HA 0.383 4.734 4.350 0.001 0.000 0.287 174 T C 0.345 175.020 174.700 -0.042 0.000 0.970 174 T CA -0.435 61.639 62.100 -0.044 0.000 0.980 174 T CB 2.036 70.892 68.868 -0.019 0.000 0.924 174 T HN 0.028 nan 8.240 nan 0.000 0.456 175 V N 5.017 124.847 119.914 -0.141 0.000 2.540 175 V HA 0.069 4.190 4.120 0.001 0.000 0.297 175 V C 1.679 177.665 176.094 -0.179 0.000 1.024 175 V CA 0.724 62.932 62.300 -0.153 0.000 1.105 175 V CB 0.482 32.115 31.823 -0.316 0.000 0.938 175 V HN 1.165 nan 8.190 nan 0.000 0.482 176 T N 2.056 116.516 114.554 -0.156 0.000 3.111 176 T HA 0.288 4.639 4.350 0.001 0.000 0.236 176 T C 0.341 174.855 174.700 -0.310 0.000 0.984 176 T CA 0.228 62.130 62.100 -0.330 0.000 1.195 176 T CB 0.360 69.044 68.868 -0.308 0.000 0.929 176 T HN 0.719 nan 8.240 nan 0.000 0.431 177 K N -0.155 120.145 120.400 -0.167 0.000 2.672 177 K HA 0.579 4.900 4.320 0.001 0.000 0.295 177 K C -0.467 176.113 176.600 -0.033 0.000 1.042 177 K CA -0.946 55.278 56.287 -0.105 0.000 0.869 177 K CB 0.780 33.210 32.500 -0.116 0.000 1.541 177 K HN 0.228 nan 8.250 nan 0.000 0.396 178 G N -0.180 108.620 108.800 -0.001 0.000 2.547 178 G HA2 0.279 4.240 3.960 0.001 0.000 0.291 178 G HA3 0.279 4.240 3.960 0.001 0.000 0.291 178 G C 0.922 175.826 174.900 0.006 0.000 1.211 178 G CA -0.134 44.976 45.100 0.017 0.000 0.950 178 G HN 0.739 nan 8.290 nan 0.000 0.504 179 S N -1.204 114.496 115.700 -0.001 0.000 2.383 179 S HA -0.133 4.338 4.470 0.001 0.000 0.229 179 S C 1.441 176.050 174.600 0.014 0.000 1.030 179 S CA 1.785 59.984 58.200 -0.001 0.000 1.002 179 S CB -0.257 62.933 63.200 -0.018 0.000 0.829 179 S HN 1.379 nan 8.310 nan 0.000 0.467 180 S N 0.018 115.726 115.700 0.013 0.000 2.701 180 S HA 0.602 5.073 4.470 0.001 0.000 0.228 180 S C -0.299 174.336 174.600 0.058 0.000 0.948 180 S CA -0.125 58.100 58.200 0.042 0.000 1.129 180 S CB 0.123 63.345 63.200 0.037 0.000 1.352 180 S HN 0.994 nan 8.310 nan 0.000 0.446 181 S N 0.326 116.062 115.700 0.060 0.000 2.615 181 S HA 0.544 5.015 4.470 0.001 0.000 0.268 181 S C -1.610 173.037 174.600 0.079 0.000 1.146 181 S CA -1.056 57.200 58.200 0.093 0.000 0.818 181 S CB 0.387 63.660 63.200 0.121 0.000 1.111 181 S HN 0.388 nan 8.310 nan 0.000 0.465 182 N N -0.352 118.420 118.700 0.120 0.000 2.456 182 N HA 0.661 5.402 4.740 0.001 0.000 0.296 182 N C -1.230 174.346 175.510 0.110 0.000 1.102 182 N CA -0.796 52.302 53.050 0.080 0.000 0.924 182 N CB 1.741 40.301 38.487 0.122 0.000 1.186 182 N HN 0.495 nan 8.380 nan 0.000 0.492 183 V N 2.280 122.180 119.914 -0.023 0.000 2.547 183 V HA 0.501 4.622 4.120 0.001 0.000 0.299 183 V C -0.760 175.252 176.094 -0.137 0.000 1.040 183 V CA -0.461 61.845 62.300 0.010 0.000 0.913 183 V CB 0.644 32.489 31.823 0.037 0.000 0.992 183 V HN 0.510 nan 8.190 nan 0.000 0.449 184 F N 1.368 121.180 119.950 -0.229 0.000 2.565 184 F HA 0.798 5.325 4.527 0.001 0.000 0.313 184 F C 0.565 176.211 175.800 -0.257 0.000 1.091 184 F CA -0.437 57.353 58.000 -0.350 0.000 0.915 184 F CB 2.474 40.831 39.000 -1.071 0.000 1.208 184 F HN 0.617 nan 8.300 nan 0.000 0.453 185 G N 2.974 111.816 108.800 0.070 0.000 2.542 185 G HA2 0.750 4.710 3.960 0.001 0.000 0.311 185 G HA3 0.750 4.710 3.960 0.001 0.000 0.311 185 G C -1.578 173.348 174.900 0.043 0.000 1.298 185 G CA -0.635 44.388 45.100 -0.130 0.000 0.973 185 G HN 0.542 nan 8.290 nan 0.000 0.487 186 I N 0.996 121.604 120.570 0.064 0.000 2.465 186 I HA 0.513 4.684 4.170 0.001 0.000 0.291 186 I C -0.567 175.605 176.117 0.092 0.000 1.014 186 I CA -0.978 60.390 61.300 0.113 0.000 1.093 186 I CB 2.556 40.640 38.000 0.139 0.000 1.267 186 I HN 0.278 nan 8.210 nan 0.000 0.431 187 K N 5.005 125.490 120.400 0.141 0.000 2.615 187 K HA 0.324 4.645 4.320 0.001 0.000 0.249 187 K C -1.327 175.329 176.600 0.094 0.000 0.977 187 K CA -0.351 56.003 56.287 0.111 0.000 0.833 187 K CB 0.805 33.351 32.500 0.077 0.000 1.208 187 K HN 0.511 nan 8.250 nan 0.000 0.443 188 D N 3.820 124.251 120.400 0.053 0.000 2.828 188 D HA -0.154 4.487 4.640 0.001 0.000 0.241 188 D C 0.614 176.869 176.300 -0.076 0.000 1.142 188 D CA 1.849 55.867 54.000 0.030 0.000 0.755 188 D CB -1.230 39.595 40.800 0.041 0.000 1.014 188 D HN 1.056 nan 8.370 nan 0.000 0.420 189 G N -0.350 108.330 108.800 -0.200 0.000 2.244 189 G HA2 -0.327 3.634 3.960 0.001 0.000 0.274 189 G HA3 -0.327 3.634 3.960 0.001 0.000 0.274 189 G C 0.444 174.940 174.900 -0.674 0.000 1.002 189 G CA 0.727 45.423 45.100 -0.673 0.000 0.740 189 G HN 0.622 nan 8.290 nan 0.000 0.516 190 I N -0.387 119.926 120.570 -0.428 0.000 2.474 190 I HA 0.471 4.642 4.170 0.001 0.000 0.294 190 I C -0.199 175.634 176.117 -0.473 0.000 1.005 190 I CA -1.194 59.833 61.300 -0.455 0.000 1.113 190 I CB 1.835 39.567 38.000 -0.446 0.000 1.289 190 I HN 0.008 nan 8.210 nan 0.000 0.436 191 L N 7.703 128.675 121.223 -0.418 0.000 2.257 191 L HA 0.405 4.746 4.340 0.001 0.000 0.290 191 L C -1.337 175.406 176.870 -0.211 0.000 1.044 191 L CA 0.091 54.823 54.840 -0.180 0.000 0.810 191 L CB 0.208 42.272 42.059 0.008 0.000 1.193 191 L HN 0.275 nan 8.230 nan 0.000 0.425 192 Y N 3.195 123.533 120.300 0.064 0.000 2.377 192 Y HA 0.713 5.264 4.550 0.001 0.000 0.339 192 Y C 0.479 176.454 175.900 0.125 0.000 1.011 192 Y CA -0.552 57.589 58.100 0.070 0.000 1.093 192 Y CB 2.178 40.620 38.460 -0.029 0.000 1.201 192 Y HN 0.580 nan 8.280 nan 0.000 0.455 193 T N 1.710 116.386 114.554 0.202 0.000 2.942 193 T HA 0.126 4.477 4.350 0.001 0.000 0.327 193 T C -1.674 173.003 174.700 -0.039 0.000 1.360 193 T CA -0.704 61.335 62.100 -0.102 0.000 1.055 193 T CB 0.568 68.914 68.868 -0.871 0.000 1.261 193 T HN 0.736 nan 8.240 nan 0.000 0.485 194 H N 5.262 124.205 119.070 -0.213 0.000 3.070 194 H HA 0.199 4.755 4.556 0.001 0.000 0.313 194 H C -2.126 173.122 175.328 -0.132 0.000 0.997 194 H CA -0.723 55.218 56.048 -0.180 0.000 1.438 194 H CB 0.971 30.591 29.762 -0.237 0.000 1.455 194 H HN 0.375 nan 8.280 nan 0.000 0.575 195 P HA 0.008 nan 4.420 nan 0.000 0.268 195 P C -0.908 176.467 177.300 0.125 0.000 1.208 195 P CA -0.401 62.707 63.100 0.013 0.000 0.777 195 P CB 0.467 32.120 31.700 -0.080 0.000 0.875 196 A N 2.862 125.712 122.820 0.051 0.000 2.545 196 A HA 0.255 4.576 4.320 0.001 0.000 0.297 196 A C 0.566 178.163 177.584 0.021 0.000 1.340 196 A CA -0.124 51.932 52.037 0.033 0.000 1.016 196 A CB -1.540 17.466 19.000 0.009 0.000 1.122 196 A HN 0.727 nan 8.150 nan 0.000 0.537 197 N N 0.825 119.543 118.700 0.030 0.000 3.229 197 N HA 0.210 4.951 4.740 0.001 0.000 0.315 197 N C 0.714 176.199 175.510 -0.041 0.000 1.520 197 N CA -0.405 52.646 53.050 0.001 0.000 0.769 197 N CB 0.226 38.728 38.487 0.025 0.000 1.766 197 N HN 0.235 nan 8.380 nan 0.000 0.618 198 N N -0.562 118.099 118.700 -0.066 0.000 2.513 198 N HA -0.173 4.568 4.740 0.001 0.000 0.187 198 N C 0.510 175.938 175.510 -0.137 0.000 1.056 198 N CA 1.050 54.028 53.050 -0.120 0.000 0.907 198 N CB -0.262 38.140 38.487 -0.142 0.000 0.954 198 N HN 0.443 nan 8.380 nan 0.000 0.445 199 M N 0.966 120.503 119.600 -0.105 0.000 2.288 199 M HA 0.208 4.689 4.480 0.001 0.000 0.266 199 M C 1.316 177.497 176.300 -0.198 0.000 1.072 199 M CA 0.533 55.743 55.300 -0.149 0.000 1.132 199 M CB -0.445 32.064 32.600 -0.151 0.000 1.386 199 M HN 0.276 nan 8.290 nan 0.000 0.432 200 I N -2.818 117.641 120.570 -0.185 0.000 2.892 200 I HA 0.449 4.620 4.170 0.001 0.000 0.306 200 I C -0.739 175.324 176.117 -0.091 0.000 1.078 200 I CA -1.109 60.092 61.300 -0.165 0.000 1.032 200 I CB 2.390 40.257 38.000 -0.222 0.000 1.229 200 I HN -0.202 nan 8.210 nan 0.000 0.435 201 L N 3.796 124.981 121.223 -0.063 0.000 2.290 201 L HA 0.350 4.691 4.340 0.001 0.000 0.284 201 L C 0.100 176.948 176.870 -0.035 0.000 1.078 201 L CA -0.286 54.529 54.840 -0.043 0.000 0.815 201 L CB 1.133 43.176 42.059 -0.026 0.000 1.162 201 L HN 0.836 nan 8.230 nan 0.000 0.435 202 K N 4.460 124.838 120.400 -0.036 0.000 2.110 202 K HA 0.222 4.543 4.320 0.001 0.000 0.260 202 K C 0.349 176.937 176.600 -0.020 0.000 1.126 202 K CA -0.220 56.055 56.287 -0.019 0.000 1.005 202 K CB 0.074 32.561 32.500 -0.022 0.000 1.336 202 K HN 0.852 nan 8.250 nan 0.000 0.369 203 G N 3.152 111.959 108.800 0.011 0.000 2.544 203 G HA2 0.030 3.991 3.960 0.001 0.000 0.242 203 G HA3 0.030 3.991 3.960 0.001 0.000 0.242 203 G C 1.044 175.962 174.900 0.029 0.000 1.247 203 G CA -0.715 44.398 45.100 0.021 0.000 0.840 203 G HN 0.505 nan 8.290 nan 0.000 0.578 204 I N 1.275 121.834 120.570 -0.019 0.000 2.286 204 I HA -0.111 4.060 4.170 0.001 0.000 0.245 204 I C 2.869 179.067 176.117 0.135 0.000 1.104 204 I CA 1.296 62.587 61.300 -0.015 0.000 1.397 204 I CB -1.445 36.447 38.000 -0.180 0.000 1.072 204 I HN 0.432 nan 8.210 nan 0.000 0.417 205 T N 0.911 115.591 114.554 0.211 0.000 2.788 205 T HA -0.191 4.160 4.350 0.001 0.000 0.268 205 T C 2.039 176.872 174.700 0.222 0.000 1.044 205 T CA 1.205 63.469 62.100 0.273 0.000 1.139 205 T CB -0.266 68.750 68.868 0.246 0.000 0.867 205 T HN 0.297 nan 8.240 nan 0.000 0.454 206 R N 1.138 121.779 120.500 0.236 0.000 2.083 206 R HA -0.164 4.177 4.340 0.001 0.000 0.237 206 R C 1.677 178.151 176.300 0.290 0.000 1.137 206 R CA 2.081 58.386 56.100 0.343 0.000 0.951 206 R CB -0.323 30.160 30.300 0.305 0.000 0.851 206 R HN 0.266 nan 8.270 nan 0.000 0.434 207 D N -0.019 120.499 120.400 0.195 0.000 2.144 207 D HA -0.105 4.536 4.640 0.001 0.000 0.200 207 D C 2.013 178.407 176.300 0.156 0.000 0.978 207 D CA 1.052 55.144 54.000 0.154 0.000 0.833 207 D CB -0.174 40.681 40.800 0.092 0.000 0.961 207 D HN 0.100 nan 8.370 nan 0.000 0.470 208 V N 0.777 120.805 119.914 0.189 0.000 2.255 208 V HA -0.235 3.886 4.120 0.001 0.000 0.247 208 V C 2.681 178.902 176.094 0.211 0.000 1.051 208 V CA 1.224 63.667 62.300 0.239 0.000 1.018 208 V CB -0.690 31.383 31.823 0.416 0.000 0.641 208 V HN 0.067 nan 8.190 nan 0.000 0.445 209 V N -0.194 119.815 119.914 0.158 0.000 2.380 209 V HA -0.302 3.819 4.120 0.001 0.000 0.251 209 V C 2.177 178.301 176.094 0.050 0.000 1.063 209 V CA 2.283 64.601 62.300 0.031 0.000 1.055 209 V CB -0.613 31.098 31.823 -0.186 0.000 0.657 209 V HN 0.467 nan 8.190 nan 0.000 0.455 210 I N -0.018 120.623 120.570 0.119 0.000 2.439 210 I HA -0.175 3.996 4.170 0.001 0.000 0.251 210 I C 2.543 178.721 176.117 0.103 0.000 1.139 210 I CA 1.198 62.583 61.300 0.140 0.000 1.438 210 I CB -0.387 37.729 38.000 0.192 0.000 1.085 210 I HN 0.306 nan 8.210 nan 0.000 0.427 211 A N -0.331 122.552 122.820 0.105 0.000 1.897 211 A HA -0.187 4.134 4.320 0.001 0.000 0.215 211 A C 2.343 179.979 177.584 0.087 0.000 1.181 211 A CA 1.243 53.333 52.037 0.088 0.000 0.620 211 A CB -1.067 17.987 19.000 0.090 0.000 0.821 211 A HN 0.513 nan 8.150 nan 0.000 0.443 212 C N -0.749 118.615 119.300 0.105 0.000 2.419 212 C HA 0.115 4.576 4.460 0.001 0.000 0.283 212 C C 3.122 178.164 174.990 0.087 0.000 1.373 212 C CA 0.698 59.778 59.018 0.103 0.000 1.781 212 C CB -1.323 26.496 27.740 0.133 0.000 1.886 212 C HN 0.681 nan 8.230 nan 0.000 0.520 213 A N 1.207 124.073 122.820 0.077 0.000 1.903 213 A HA -0.061 4.260 4.320 0.001 0.000 0.213 213 A C 1.960 179.578 177.584 0.057 0.000 1.185 213 A CA 1.149 53.227 52.037 0.068 0.000 0.628 213 A CB -0.416 18.615 19.000 0.051 0.000 0.830 213 A HN 0.599 nan 8.150 nan 0.000 0.446 214 N N 0.539 119.271 118.700 0.052 0.000 2.166 214 N HA -0.144 4.597 4.740 0.001 0.000 0.186 214 N C 1.458 176.996 175.510 0.047 0.000 1.019 214 N CA 1.522 54.597 53.050 0.041 0.000 0.856 214 N CB -0.433 38.077 38.487 0.039 0.000 0.993 214 N HN 0.651 nan 8.380 nan 0.000 0.426 215 E N 0.570 120.803 120.200 0.055 0.000 2.268 215 E HA -0.086 4.265 4.350 0.001 0.000 0.195 215 E C 1.386 178.022 176.600 0.061 0.000 0.995 215 E CA 0.623 57.055 56.400 0.053 0.000 0.836 215 E CB -0.078 29.654 29.700 0.053 0.000 0.763 215 E HN 0.571 nan 8.360 nan 0.000 0.491 216 I N -2.541 118.079 120.570 0.082 0.000 3.889 216 I HA 0.226 4.397 4.170 0.001 0.000 0.332 216 I C -0.160 176.038 176.117 0.135 0.000 1.493 216 I CA -0.468 60.899 61.300 0.111 0.000 1.158 216 I CB 0.177 38.267 38.000 0.149 0.000 1.117 216 I HN -0.138 nan 8.210 nan 0.000 0.411 217 N N 2.735 121.488 118.700 0.088 0.000 2.725 217 N HA -0.193 4.548 4.740 0.001 0.000 0.251 217 N C -0.359 175.182 175.510 0.052 0.000 1.031 217 N CA 0.976 54.067 53.050 0.068 0.000 0.720 217 N CB -0.505 38.027 38.487 0.076 0.000 0.930 217 N HN 0.664 nan 8.380 nan 0.000 0.543 218 M N 1.483 121.089 119.600 0.011 0.000 2.227 218 M HA 0.365 4.846 4.480 0.001 0.000 0.335 218 M C -2.319 173.902 176.300 -0.132 0.000 1.053 218 M CA -1.537 53.691 55.300 -0.120 0.000 0.973 218 M CB 1.691 34.205 32.600 -0.144 0.000 1.623 218 M HN -0.143 nan 8.290 nan 0.000 0.434 219 P HA 0.157 nan 4.420 nan 0.000 0.276 219 P C -1.261 175.918 177.300 -0.203 0.000 1.243 219 P CA -0.231 62.769 63.100 -0.167 0.000 0.768 219 P CB 0.673 32.267 31.700 -0.176 0.000 0.856 220 V N 5.355 125.188 119.914 -0.134 0.000 2.384 220 V HA 0.311 4.431 4.120 0.001 0.000 0.287 220 V C 0.374 176.393 176.094 -0.125 0.000 1.020 220 V CA -0.438 61.795 62.300 -0.112 0.000 0.850 220 V CB 1.646 33.468 31.823 -0.000 0.000 0.987 220 V HN 0.407 nan 8.190 nan 0.000 0.436 221 K N 3.757 124.036 120.400 -0.201 0.000 2.449 221 K HA 0.387 4.708 4.320 0.001 0.000 0.257 221 K C -0.148 176.471 176.600 0.031 0.000 0.989 221 K CA -0.247 55.972 56.287 -0.113 0.000 0.916 221 K CB 1.883 34.256 32.500 -0.212 0.000 1.136 221 K HN 0.661 nan 8.250 nan 0.000 0.439 222 E N 2.918 123.139 120.200 0.035 0.000 2.148 222 E HA 0.113 4.464 4.350 0.001 0.000 0.308 222 E C -0.466 176.152 176.600 0.030 0.000 1.278 222 E CA -0.178 56.243 56.400 0.035 0.000 1.368 222 E CB -0.060 29.645 29.700 0.007 0.000 1.229 222 E HN 0.262 nan 8.360 nan 0.000 0.494 223 I N 2.229 122.870 120.570 0.118 0.000 2.406 223 I HA 0.240 4.411 4.170 0.001 0.000 0.290 223 I C -2.331 173.841 176.117 0.092 0.000 0.999 223 I CA -2.701 58.654 61.300 0.091 0.000 1.124 223 I CB 1.512 39.618 38.000 0.177 0.000 1.289 223 I HN 0.052 nan 8.210 nan 0.000 0.441 224 P HA 0.273 nan 4.420 nan 0.000 0.271 224 P C -1.199 176.097 177.300 -0.006 0.000 1.218 224 P CA -0.052 62.940 63.100 -0.180 0.000 0.780 224 P CB 0.324 31.817 31.700 -0.346 0.000 0.901 225 F N -1.563 118.352 119.950 -0.059 0.000 2.577 225 F HA 0.703 5.231 4.527 0.001 0.000 0.318 225 F C 0.446 176.219 175.800 -0.044 0.000 1.065 225 F CA -1.155 56.796 58.000 -0.082 0.000 0.929 225 F CB 0.410 39.331 39.000 -0.133 0.000 1.237 225 F HN 0.256 nan 8.300 nan 0.000 0.468 226 T N -2.494 112.139 114.554 0.133 0.000 2.732 226 T HA 0.248 4.599 4.350 0.001 0.000 0.287 226 T C 1.276 176.000 174.700 0.040 0.000 0.993 226 T CA 0.269 62.387 62.100 0.031 0.000 0.966 226 T CB 0.981 69.876 68.868 0.045 0.000 1.047 226 T HN 0.958 nan 8.240 nan 0.000 0.527 227 T N -1.990 112.445 114.554 -0.198 0.000 2.904 227 T HA -0.100 4.251 4.350 0.001 0.000 0.267 227 T C 1.642 176.202 174.700 -0.233 0.000 1.059 227 T CA 1.348 63.185 62.100 -0.438 0.000 1.137 227 T CB -0.941 67.213 68.868 -1.191 0.000 0.879 227 T HN 0.795 nan 8.240 nan 0.000 0.467 228 H N 1.320 120.322 119.070 -0.113 0.000 2.423 228 H HA 0.103 4.660 4.556 0.001 0.000 0.297 228 H C 2.340 177.669 175.328 0.002 0.000 1.075 228 H CA 1.673 57.692 56.048 -0.048 0.000 1.342 228 H CB 0.013 29.739 29.762 -0.060 0.000 1.395 228 H HN 0.549 nan 8.280 nan 0.000 0.530 229 E N -0.104 120.174 120.200 0.130 0.000 2.230 229 E HA 0.027 4.378 4.350 0.001 0.000 0.192 229 E C 2.248 178.866 176.600 0.030 0.000 0.987 229 E CA 0.472 56.906 56.400 0.057 0.000 0.841 229 E CB 0.185 29.902 29.700 0.029 0.000 0.783 229 E HN 0.463 nan 8.360 nan 0.000 0.481 230 A N 1.226 124.149 122.820 0.173 0.000 1.898 230 A HA -0.131 4.190 4.320 0.001 0.000 0.216 230 A C 2.102 179.770 177.584 0.141 0.000 1.181 230 A CA 0.951 53.114 52.037 0.210 0.000 0.620 230 A CB -0.561 18.758 19.000 0.532 0.000 0.819 230 A HN 0.154 nan 8.150 nan 0.000 0.442 231 L N -0.996 120.330 121.223 0.173 0.000 2.362 231 L HA -0.099 4.242 4.340 0.001 0.000 0.219 231 L C 1.805 178.717 176.870 0.070 0.000 1.134 231 L CA 1.066 55.985 54.840 0.132 0.000 0.807 231 L CB -0.178 41.968 42.059 0.145 0.000 0.927 231 L HN 0.311 nan 8.230 nan 0.000 0.447 232 K N -0.873 119.552 120.400 0.041 0.000 2.387 232 K HA 0.181 4.502 4.320 0.001 0.000 0.198 232 K C 0.308 176.900 176.600 -0.014 0.000 1.022 232 K CA -0.227 56.068 56.287 0.014 0.000 1.128 232 K CB 0.348 32.851 32.500 0.006 0.000 0.853 232 K HN 0.136 nan 8.250 nan 0.000 0.523 233 M N 1.355 120.938 119.600 -0.029 0.000 2.240 233 M HA 0.004 4.485 4.480 0.001 0.000 0.333 233 M C 0.731 177.042 176.300 0.019 0.000 1.110 233 M CA 0.565 55.840 55.300 -0.042 0.000 1.173 233 M CB 0.492 33.042 32.600 -0.083 0.000 1.458 233 M HN 0.007 nan 8.290 nan 0.000 0.458 234 D N 1.241 121.667 120.400 0.044 0.000 2.123 234 D HA -0.008 4.632 4.640 0.001 0.000 0.200 234 D C 0.037 176.398 176.300 0.102 0.000 0.976 234 D CA 1.269 55.317 54.000 0.080 0.000 0.831 234 D CB 0.469 41.337 40.800 0.113 0.000 0.974 234 D HN 0.595 nan 8.370 nan 0.000 0.469 235 E N -0.686 119.585 120.200 0.119 0.000 2.416 235 E HA 0.633 4.984 4.350 0.001 0.000 0.273 235 E C -1.274 175.420 176.600 0.157 0.000 0.935 235 E CA -0.834 55.663 56.400 0.161 0.000 0.784 235 E CB 2.871 32.712 29.700 0.236 0.000 1.301 235 E HN -0.170 nan 8.360 nan 0.000 0.454 236 L N 2.266 123.614 121.223 0.208 0.000 2.549 236 L HA 0.611 4.952 4.340 0.001 0.000 0.259 236 L C -1.983 175.074 176.870 0.312 0.000 0.934 236 L CA -0.421 54.530 54.840 0.184 0.000 0.865 236 L CB 1.466 43.594 42.059 0.114 0.000 1.352 236 L HN 0.650 nan 8.230 nan 0.000 0.410 237 F N 3.230 123.281 119.950 0.168 0.000 2.741 237 F HA 0.873 5.400 4.527 0.001 0.000 0.313 237 F C -1.397 174.532 175.800 0.214 0.000 1.153 237 F CA -0.808 57.280 58.000 0.146 0.000 0.931 237 F CB 1.009 40.058 39.000 0.082 0.000 1.335 237 F HN 0.380 nan 8.300 nan 0.000 0.460 238 V N -0.694 119.494 119.914 0.456 0.000 3.046 238 V HA 0.999 5.120 4.120 0.001 0.000 0.316 238 V C -0.642 175.700 176.094 0.413 0.000 1.104 238 V CA -0.185 62.328 62.300 0.355 0.000 1.006 238 V CB 1.302 33.282 31.823 0.262 0.000 1.058 238 V HN 1.416 nan 8.190 nan 0.000 0.440 239 T N -0.620 114.137 114.554 0.339 0.000 2.903 239 T HA 0.930 5.280 4.350 0.001 0.000 0.299 239 T C -0.411 174.414 174.700 0.209 0.000 1.093 239 T CA 0.064 62.319 62.100 0.259 0.000 1.002 239 T CB 1.550 70.587 68.868 0.281 0.000 1.127 239 T HN 2.513 nan 8.240 nan 0.000 0.488 240 S N 0.068 115.875 115.700 0.179 0.000 2.686 240 S HA 0.320 4.791 4.470 0.001 0.000 0.273 240 S C 0.723 175.451 174.600 0.214 0.000 1.060 240 S CA -0.268 58.043 58.200 0.185 0.000 0.845 240 S CB 0.432 63.732 63.200 0.166 0.000 1.086 240 S HN 0.718 nan 8.310 nan 0.000 0.461 241 T N 1.781 116.482 114.554 0.245 0.000 2.699 241 T HA -0.105 4.246 4.350 0.001 0.000 0.268 241 T C 1.949 176.793 174.700 0.240 0.000 1.036 241 T CA 2.559 64.837 62.100 0.297 0.000 1.147 241 T CB -0.891 68.146 68.868 0.281 0.000 0.862 241 T HN 1.015 nan 8.240 nan 0.000 0.446 242 T N -0.958 113.700 114.554 0.174 0.000 3.051 242 T HA 0.147 4.498 4.350 0.001 0.000 0.255 242 T C 2.055 176.864 174.700 0.183 0.000 1.085 242 T CA 0.468 62.664 62.100 0.160 0.000 1.109 242 T CB -0.020 68.918 68.868 0.116 0.000 0.921 242 T HN 0.226 nan 8.240 nan 0.000 0.488 243 S N 0.684 116.499 115.700 0.192 0.000 2.517 243 S HA 0.208 4.678 4.470 0.001 0.000 0.214 243 S C 0.748 175.420 174.600 0.121 0.000 0.991 243 S CA 0.018 58.335 58.200 0.195 0.000 0.906 243 S CB 0.045 63.409 63.200 0.273 0.000 0.789 243 S HN 0.677 nan 8.310 nan 0.000 0.513 244 E N 0.472 120.740 120.200 0.114 0.000 3.287 244 E HA -0.272 4.079 4.350 0.001 0.000 0.405 244 E C -0.274 176.219 176.600 -0.179 0.000 1.541 244 E CA 1.648 58.027 56.400 -0.036 0.000 1.405 244 E CB -1.001 28.724 29.700 0.043 0.000 1.576 244 E HN 0.328 nan 8.360 nan 0.000 0.474 245 I N 2.069 122.466 120.570 -0.287 0.000 2.557 245 I HA 0.166 4.337 4.170 0.001 0.000 0.277 245 I C -0.514 175.523 176.117 -0.133 0.000 1.106 245 I CA -0.193 60.944 61.300 -0.272 0.000 1.180 245 I CB 0.965 38.629 38.000 -0.561 0.000 1.392 245 I HN 0.138 nan 8.210 nan 0.000 0.506 246 T N 6.057 120.630 114.554 0.032 0.000 2.780 246 T HA 0.273 4.624 4.350 0.001 0.000 0.294 246 T C -2.464 172.304 174.700 0.114 0.000 0.949 246 T CA -1.201 60.921 62.100 0.036 0.000 1.074 246 T CB 0.903 69.800 68.868 0.048 0.000 0.910 246 T HN 0.161 nan 8.240 nan 0.000 0.501 247 P HA 0.322 nan 4.420 nan 0.000 0.287 247 P C -0.873 176.492 177.300 0.108 0.000 1.281 247 P CA -0.516 62.654 63.100 0.116 0.000 0.781 247 P CB 0.691 32.412 31.700 0.035 0.000 0.903 248 V N 5.481 125.489 119.914 0.157 0.000 2.383 248 V HA 0.120 4.241 4.120 0.001 0.000 0.275 248 V C 1.268 177.410 176.094 0.079 0.000 1.036 248 V CA -0.079 62.285 62.300 0.106 0.000 0.889 248 V CB 0.771 32.659 31.823 0.109 0.000 0.985 248 V HN 0.457 nan 8.190 nan 0.000 0.459 249 I N 1.412 122.010 120.570 0.047 0.000 4.018 249 I HA 0.497 4.668 4.170 0.001 0.000 0.337 249 I C 0.432 176.562 176.117 0.023 0.000 1.327 249 I CA 0.293 61.616 61.300 0.037 0.000 1.100 249 I CB 0.029 38.045 38.000 0.027 0.000 1.025 249 I HN 0.689 nan 8.210 nan 0.000 0.396 250 E N 1.378 121.584 120.200 0.010 0.000 2.451 250 E HA 0.476 4.827 4.350 0.001 0.000 0.295 250 E C -1.730 174.844 176.600 -0.044 0.000 0.966 250 E CA -0.547 55.849 56.400 -0.007 0.000 0.808 250 E CB 1.854 31.554 29.700 -0.001 0.000 1.242 250 E HN 0.271 nan 8.360 nan 0.000 0.412 251 I N 3.939 124.463 120.570 -0.077 0.000 2.420 251 I HA 0.268 4.439 4.170 0.001 0.000 0.282 251 I C -0.674 175.379 176.117 -0.107 0.000 1.019 251 I CA -0.663 60.528 61.300 -0.182 0.000 1.130 251 I CB 1.477 39.236 38.000 -0.402 0.000 1.262 251 I HN 0.614 nan 8.210 nan 0.000 0.454 252 D N 5.586 125.942 120.400 -0.074 0.000 2.746 252 D HA -0.174 4.467 4.640 0.001 0.000 0.241 252 D C 1.174 177.480 176.300 0.009 0.000 1.140 252 D CA 1.434 55.428 54.000 -0.011 0.000 0.707 252 D CB -0.675 40.144 40.800 0.032 0.000 1.034 252 D HN 1.164 nan 8.370 nan 0.000 0.423 253 G N 0.061 108.862 108.800 0.003 0.000 2.189 253 G HA2 -0.380 3.581 3.960 0.001 0.000 0.267 253 G HA3 -0.380 3.581 3.960 0.001 0.000 0.267 253 G C 0.331 175.240 174.900 0.015 0.000 0.975 253 G CA 0.922 46.028 45.100 0.011 0.000 0.644 253 G HN 0.484 nan 8.290 nan 0.000 0.537 254 K N 0.527 120.936 120.400 0.015 0.000 2.316 254 K HA 0.553 4.874 4.320 0.001 0.000 0.267 254 K C 0.748 177.359 176.600 0.018 0.000 1.025 254 K CA -0.715 55.587 56.287 0.024 0.000 0.896 254 K CB 1.108 33.634 32.500 0.043 0.000 1.124 254 K HN 0.213 nan 8.250 nan 0.000 0.451 255 L N 3.504 124.739 121.223 0.021 0.000 2.483 255 L HA 0.087 4.428 4.340 0.001 0.000 0.276 255 L C 0.353 177.241 176.870 0.029 0.000 1.213 255 L CA -0.197 54.656 54.840 0.022 0.000 0.843 255 L CB 0.297 42.369 42.059 0.022 0.000 1.107 255 L HN 0.396 nan 8.230 nan 0.000 0.487 256 I N 4.708 125.298 120.570 0.033 0.000 2.287 256 I HA 0.258 4.429 4.170 0.001 0.000 0.290 256 I C 0.791 176.934 176.117 0.044 0.000 1.069 256 I CA 0.420 61.746 61.300 0.042 0.000 1.237 256 I CB 0.270 38.300 38.000 0.051 0.000 1.418 256 I HN 0.769 nan 8.210 nan 0.000 0.481 257 R N 4.414 124.939 120.500 0.041 0.000 4.048 257 R HA -0.245 4.096 4.340 0.001 0.000 0.247 257 R C 0.580 176.900 176.300 0.033 0.000 0.258 257 R CA 2.307 58.431 56.100 0.039 0.000 0.890 257 R CB -1.051 29.278 30.300 0.048 0.000 0.995 257 R HN 0.701 nan 8.270 nan 0.000 0.561 258 D N 0.442 120.861 120.400 0.032 0.000 2.349 258 D HA 0.209 4.850 4.640 0.001 0.000 0.214 258 D C 1.119 177.432 176.300 0.022 0.000 1.063 258 D CA 1.258 55.273 54.000 0.025 0.000 0.847 258 D CB 0.203 41.016 40.800 0.022 0.000 0.933 258 D HN 0.983 nan 8.370 nan 0.000 0.513 259 G N 0.225 109.041 108.800 0.026 0.000 2.132 259 G HA2 -0.222 3.739 3.960 0.001 0.000 0.228 259 G HA3 -0.222 3.739 3.960 0.001 0.000 0.228 259 G C -0.055 174.857 174.900 0.020 0.000 1.000 259 G CA -0.002 45.111 45.100 0.022 0.000 0.693 259 G HN 0.334 nan 8.290 nan 0.000 0.515 260 K N -0.230 120.184 120.400 0.023 0.000 2.340 260 K HA 0.679 5.000 4.320 0.001 0.000 0.244 260 K C 0.299 176.915 176.600 0.026 0.000 0.973 260 K CA -1.005 55.293 56.287 0.017 0.000 0.828 260 K CB 2.080 34.587 32.500 0.012 0.000 1.226 260 K HN 0.140 nan 8.250 nan 0.000 0.437 261 V N 1.882 121.805 119.914 0.016 0.000 2.485 261 V HA 0.102 4.223 4.120 0.001 0.000 0.287 261 V C 1.221 177.329 176.094 0.023 0.000 1.022 261 V CA -0.138 62.173 62.300 0.019 0.000 1.067 261 V CB 0.236 32.055 31.823 -0.006 0.000 0.967 261 V HN 0.841 nan 8.190 nan 0.000 0.479 262 G N 3.787 112.620 108.800 0.056 0.000 2.664 262 G HA2 0.149 4.110 3.960 0.001 0.000 0.242 262 G HA3 0.149 4.110 3.960 0.001 0.000 0.242 262 G C 0.830 175.744 174.900 0.022 0.000 1.225 262 G CA 0.265 45.406 45.100 0.069 0.000 0.849 262 G HN 0.958 nan 8.290 nan 0.000 0.581 263 E N -0.760 119.425 120.200 -0.025 0.000 2.107 263 E HA -0.115 4.235 4.350 0.001 0.000 0.191 263 E C 1.761 178.239 176.600 -0.203 0.000 0.982 263 E CA 0.656 56.958 56.400 -0.163 0.000 0.809 263 E CB -0.157 29.372 29.700 -0.285 0.000 0.756 263 E HN 0.704 nan 8.360 nan 0.000 0.459 264 W N 1.941 123.244 121.300 0.004 0.000 2.388 264 W HA -0.054 4.607 4.660 0.001 0.000 0.294 264 W C 2.414 178.910 176.519 -0.039 0.000 1.212 264 W CA 1.500 58.847 57.345 0.004 0.000 1.271 264 W CB -0.198 29.287 29.460 0.042 0.000 1.126 264 W HN 0.049 nan 8.180 nan 0.000 0.535 265 T N 0.063 114.703 114.554 0.142 0.000 2.708 265 T HA -0.167 4.183 4.350 0.001 0.000 0.266 265 T C 1.877 176.504 174.700 -0.122 0.000 1.037 265 T CA 1.036 63.087 62.100 -0.082 0.000 1.146 265 T CB -0.226 68.599 68.868 -0.071 0.000 0.865 265 T HN -0.061 nan 8.240 nan 0.000 0.435 266 R N 1.498 121.954 120.500 -0.074 0.000 2.105 266 R HA 0.026 4.367 4.340 0.001 0.000 0.239 266 R C 2.311 178.566 176.300 -0.076 0.000 1.135 266 R CA 1.205 57.254 56.100 -0.084 0.000 0.967 266 R CB -0.372 29.877 30.300 -0.085 0.000 0.861 266 R HN 0.476 nan 8.270 nan 0.000 0.442 267 K N 0.274 120.633 120.400 -0.069 0.000 2.155 267 K HA 0.004 4.325 4.320 0.001 0.000 0.203 267 K C 2.229 178.833 176.600 0.007 0.000 1.052 267 K CA 0.813 57.075 56.287 -0.042 0.000 0.948 267 K CB -0.071 32.392 32.500 -0.062 0.000 0.728 267 K HN 0.106 nan 8.250 nan 0.000 0.448 268 L N 0.939 122.161 121.223 -0.001 0.000 2.072 268 L HA -0.156 4.185 4.340 0.001 0.000 0.205 268 L C 2.478 179.325 176.870 -0.038 0.000 1.079 268 L CA 1.166 55.990 54.840 -0.027 0.000 0.752 268 L CB -0.319 41.662 42.059 -0.130 0.000 0.906 268 L HN 0.200 nan 8.230 nan 0.000 0.436 269 Q N -0.029 119.712 119.800 -0.099 0.000 2.124 269 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 269 Q C 2.194 178.219 176.000 0.042 0.000 0.977 269 Q CA 1.468 57.243 55.803 -0.046 0.000 0.850 269 Q CB -0.033 28.648 28.738 -0.096 0.000 0.901 269 Q HN 0.353 nan 8.270 nan 0.000 0.429 270 K N 0.515 120.917 120.400 0.003 0.000 2.057 270 K HA -0.229 4.092 4.320 0.001 0.000 0.206 270 K C 2.107 178.715 176.600 0.013 0.000 1.050 270 K CA 1.336 57.621 56.287 -0.002 0.000 0.935 270 K CB 0.122 32.608 32.500 -0.024 0.000 0.715 270 K HN -0.011 nan 8.250 nan 0.000 0.439 271 Q N -0.141 119.682 119.800 0.039 0.000 2.123 271 Q HA -0.124 4.217 4.340 0.001 0.000 0.199 271 Q C 1.705 177.748 176.000 0.072 0.000 0.966 271 Q CA 1.360 57.192 55.803 0.048 0.000 0.845 271 Q CB -0.287 28.491 28.738 0.067 0.000 0.907 271 Q HN 0.356 nan 8.270 nan 0.000 0.439 272 F N 0.949 120.871 119.950 -0.047 0.000 2.171 272 F HA -0.117 4.410 4.527 0.001 0.000 0.300 272 F C 1.892 177.634 175.800 -0.096 0.000 1.090 272 F CA 1.751 59.723 58.000 -0.047 0.000 1.293 272 F CB -0.154 38.808 39.000 -0.063 0.000 1.013 272 F HN 0.172 nan 8.300 nan 0.000 0.486 273 E N -0.003 120.131 120.200 -0.110 0.000 2.160 273 E HA -0.206 4.145 4.350 0.001 0.000 0.195 273 E C 2.257 178.694 176.600 -0.273 0.000 0.991 273 E CA 1.940 58.202 56.400 -0.231 0.000 0.810 273 E CB -0.501 29.140 29.700 -0.098 0.000 0.742 273 E HN 0.524 nan 8.360 nan 0.000 0.466 274 T N -1.965 112.483 114.554 -0.176 0.000 2.915 274 T HA -0.097 4.254 4.350 0.001 0.000 0.269 274 T C 1.605 176.213 174.700 -0.154 0.000 1.071 274 T CA 1.168 63.189 62.100 -0.133 0.000 1.132 274 T CB -0.142 68.687 68.868 -0.065 0.000 0.878 274 T HN 0.089 nan 8.240 nan 0.000 0.479 275 K N 0.168 120.434 120.400 -0.223 0.000 2.361 275 K HA 0.340 4.661 4.320 0.001 0.000 0.196 275 K C 0.535 177.012 176.600 -0.206 0.000 1.039 275 K CA 0.008 56.210 56.287 -0.141 0.000 1.001 275 K CB 0.061 32.531 32.500 -0.050 0.000 0.795 275 K HN 0.433 nan 8.250 nan 0.000 0.495 276 I N 2.803 123.039 120.570 -0.557 0.000 2.634 276 I HA 0.037 4.207 4.170 0.001 0.000 0.284 276 I C -1.826 174.054 176.117 -0.395 0.000 1.124 276 I CA -2.007 58.822 61.300 -0.785 0.000 1.417 276 I CB 0.473 37.833 38.000 -1.067 0.000 1.396 276 I HN -0.075 nan 8.210 nan 0.000 0.571 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 277 P CB 0.000 31.753 31.700 0.088 0.000 0.726