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 2daa_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 RNNTVTEGSS 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 0.000 174.738 174.900 -0.271 0.000 0.946 1 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 2 Y N -0.319 120.003 120.300 0.037 0.000 2.487 2 Y HA 0.729 5.280 4.550 0.001 0.000 0.337 2 Y C 0.558 176.508 175.900 0.084 0.000 1.076 2 Y CA -0.488 57.641 58.100 0.048 0.000 1.115 2 Y CB 2.698 41.185 38.460 0.045 0.000 1.235 2 Y HN 0.422 nan 8.280 nan 0.000 0.468 3 T N 3.521 118.217 114.554 0.238 0.000 2.861 3 T HA 0.327 4.678 4.350 0.001 0.000 0.287 3 T C -1.310 173.537 174.700 0.245 0.000 1.003 3 T CA -0.659 61.575 62.100 0.222 0.000 0.977 3 T CB 1.178 70.115 68.868 0.115 0.000 0.996 3 T HN 0.417 nan 8.240 nan 0.000 0.448 4 L N 3.669 125.040 121.223 0.247 0.000 2.361 4 L HA 0.563 4.904 4.340 0.001 0.000 0.278 4 L C -1.348 175.711 176.870 0.315 0.000 1.113 4 L CA -0.309 54.655 54.840 0.207 0.000 0.849 4 L CB 0.043 42.180 42.059 0.131 0.000 1.155 4 L HN 0.762 nan 8.230 nan 0.000 0.452 5 W N 7.841 129.176 121.300 0.058 0.000 2.517 5 W HA 0.372 5.033 4.660 0.001 0.000 0.301 5 W C 0.309 176.859 176.519 0.051 0.000 1.002 5 W CA -0.843 56.539 57.345 0.063 0.000 1.415 5 W CB 0.321 29.813 29.460 0.054 0.000 1.275 5 W HN 0.937 nan 8.180 nan 0.000 0.413 6 N N 1.793 120.556 118.700 0.105 0.000 2.805 6 N HA -0.331 4.410 4.740 0.001 0.000 0.199 6 N C 0.403 175.952 175.510 0.066 0.000 0.547 6 N CA 2.503 55.567 53.050 0.023 0.000 1.738 6 N CB -0.921 37.437 38.487 -0.215 0.000 1.508 6 N HN 0.528 nan 8.380 nan 0.000 0.380 7 D N 0.629 120.992 120.400 -0.063 0.000 2.479 7 D HA 0.104 4.745 4.640 0.001 0.000 0.218 7 D C -0.598 175.586 176.300 -0.194 0.000 1.177 7 D CA 0.365 54.207 54.000 -0.263 0.000 0.830 7 D CB 0.219 40.795 40.800 -0.374 0.000 1.014 7 D HN 0.322 nan 8.370 nan 0.000 0.503 8 Q N 0.462 120.204 119.800 -0.097 0.000 2.394 8 Q HA 0.399 4.739 4.340 0.001 0.000 0.273 8 Q C -0.429 175.602 176.000 0.052 0.000 1.089 8 Q CA -0.731 55.050 55.803 -0.036 0.000 0.812 8 Q CB 3.002 31.726 28.738 -0.023 0.000 1.353 8 Q HN 0.119 nan 8.270 nan 0.000 0.438 9 I N 3.169 123.768 120.570 0.049 0.000 2.291 9 I HA 0.235 4.405 4.170 0.001 0.000 0.290 9 I C 0.475 176.702 176.117 0.183 0.000 1.050 9 I CA -0.404 60.957 61.300 0.102 0.000 1.245 9 I CB 0.431 38.437 38.000 0.011 0.000 1.405 9 I HN 0.346 nan 8.210 nan 0.000 0.478 10 V N 4.047 124.119 119.914 0.264 0.000 3.166 10 V HA 0.634 4.754 4.120 0.001 0.000 0.317 10 V C 0.065 176.314 176.094 0.258 0.000 1.136 10 V CA -1.200 61.266 62.300 0.278 0.000 1.035 10 V CB 1.861 33.850 31.823 0.277 0.000 1.110 10 V HN 0.522 nan 8.190 nan 0.000 0.450 11 K N 0.607 121.074 120.400 0.112 0.000 2.295 11 K HA 0.207 4.528 4.320 0.001 0.000 0.270 11 K C 0.746 177.291 176.600 -0.092 0.000 1.011 11 K CA 0.590 56.802 56.287 -0.125 0.000 0.953 11 K CB 0.732 33.141 32.500 -0.151 0.000 0.956 11 K HN 0.943 nan 8.250 nan 0.000 0.477 12 D N 1.914 122.224 120.400 -0.150 0.000 2.149 12 D HA -0.171 4.470 4.640 0.001 0.000 0.198 12 D C 0.622 176.823 176.300 -0.165 0.000 0.990 12 D CA 1.576 55.489 54.000 -0.145 0.000 0.839 12 D CB 0.315 41.020 40.800 -0.158 0.000 0.948 12 D HN 0.593 nan 8.370 nan 0.000 0.460 13 E N 0.206 120.319 120.200 -0.145 0.000 2.265 13 E HA -0.119 4.231 4.350 0.001 0.000 0.196 13 E C 1.610 178.134 176.600 -0.126 0.000 0.996 13 E CA 0.791 57.113 56.400 -0.130 0.000 0.832 13 E CB -0.124 29.514 29.700 -0.103 0.000 0.756 13 E HN 0.537 nan 8.360 nan 0.000 0.491 14 E N -0.017 120.117 120.200 -0.111 0.000 2.478 14 E HA 0.045 4.395 4.350 0.001 0.000 0.194 14 E C -0.283 176.169 176.600 -0.246 0.000 1.045 14 E CA -0.057 56.297 56.400 -0.077 0.000 0.868 14 E CB 0.625 30.353 29.700 0.046 0.000 0.885 14 E HN 0.011 nan 8.360 nan 0.000 0.505 15 V N 3.390 123.043 119.914 -0.435 0.000 2.488 15 V HA 0.077 4.198 4.120 0.001 0.000 0.277 15 V C 0.052 175.703 176.094 -0.738 0.000 1.046 15 V CA -0.077 61.652 62.300 -0.951 0.000 0.986 15 V CB 0.711 32.081 31.823 -0.754 0.000 0.989 15 V HN 0.088 nan 8.190 nan 0.000 0.475 16 K N 5.860 125.740 120.400 -0.867 0.000 2.463 16 K HA 0.610 4.930 4.320 0.001 0.000 0.255 16 K C -1.523 174.926 176.600 -0.252 0.000 0.942 16 K CA -0.771 55.286 56.287 -0.382 0.000 0.814 16 K CB 2.352 34.753 32.500 -0.165 0.000 1.122 16 K HN 0.294 nan 8.250 nan 0.000 0.425 17 I N 1.772 122.215 120.570 -0.212 0.000 2.359 17 I HA 0.189 4.359 4.170 0.001 0.000 0.294 17 I C 0.419 176.468 176.117 -0.113 0.000 0.987 17 I CA -0.355 60.862 61.300 -0.138 0.000 1.225 17 I CB 1.283 39.159 38.000 -0.207 0.000 1.366 17 I HN 0.701 nan 8.210 nan 0.000 0.466 18 D N 5.549 125.927 120.400 -0.036 0.000 2.302 18 D HA 0.059 4.700 4.640 0.001 0.000 0.248 18 D C 1.102 177.379 176.300 -0.039 0.000 1.094 18 D CA -0.273 53.717 54.000 -0.017 0.000 0.897 18 D CB 1.729 42.553 40.800 0.040 0.000 1.200 18 D HN 0.597 nan 8.370 nan 0.000 0.429 19 K N 2.186 122.580 120.400 -0.011 0.000 2.280 19 K HA -0.127 4.194 4.320 0.001 0.000 0.202 19 K C 0.723 177.415 176.600 0.154 0.000 1.047 19 K CA 1.229 57.565 56.287 0.082 0.000 0.942 19 K CB 0.111 32.664 32.500 0.089 0.000 0.739 19 K HN 0.393 nan 8.250 nan 0.000 0.457 20 E N 1.603 121.855 120.200 0.086 0.000 2.394 20 E HA 0.016 4.367 4.350 0.001 0.000 0.191 20 E C -0.619 176.039 176.600 0.097 0.000 1.044 20 E CA -0.338 56.109 56.400 0.078 0.000 0.939 20 E CB 0.262 30.000 29.700 0.064 0.000 1.089 20 E HN 0.270 nan 8.360 nan 0.000 0.456 21 D N 1.186 121.651 120.400 0.109 0.000 2.390 21 D HA 0.004 4.645 4.640 0.001 0.000 0.249 21 D C 0.879 177.265 176.300 0.144 0.000 1.144 21 D CA 0.143 54.212 54.000 0.115 0.000 0.880 21 D CB 0.787 41.644 40.800 0.095 0.000 1.182 21 D HN 0.037 nan 8.370 nan 0.000 0.451 22 R N 2.271 122.869 120.500 0.165 0.000 2.241 22 R HA -0.064 4.277 4.340 0.001 0.000 0.224 22 R C 1.938 178.360 176.300 0.202 0.000 1.101 22 R CA 0.993 57.243 56.100 0.250 0.000 0.995 22 R CB -0.011 30.451 30.300 0.269 0.000 0.870 22 R HN 0.509 nan 8.270 nan 0.000 0.463 23 G N -0.458 108.436 108.800 0.157 0.000 2.464 23 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 23 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 23 G C 1.022 176.014 174.900 0.152 0.000 1.138 23 G CA 0.121 45.306 45.100 0.141 0.000 0.793 23 G HN 0.281 nan 8.290 nan 0.000 0.539 24 Y N 0.585 120.874 120.300 -0.018 0.000 2.397 24 Y HA 0.189 4.740 4.550 0.001 0.000 0.292 24 Y C 2.714 178.531 175.900 -0.140 0.000 1.115 24 Y CA 1.035 59.096 58.100 -0.065 0.000 1.208 24 Y CB 0.337 38.763 38.460 -0.056 0.000 1.046 24 Y HN 0.247 nan 8.280 nan 0.000 0.552 25 Q N -2.236 117.446 119.800 -0.197 0.000 2.373 25 Q HA 0.082 4.423 4.340 0.001 0.000 0.210 25 Q C 0.530 176.077 176.000 -0.756 0.000 0.913 25 Q CA 0.704 56.169 55.803 -0.564 0.000 0.911 25 Q CB 0.369 28.680 28.738 -0.711 0.000 1.040 25 Q HN 0.435 nan 8.270 nan 0.000 0.521 26 F N -1.382 118.518 119.950 -0.082 0.000 2.817 26 F HA 0.339 4.867 4.527 0.001 0.000 0.333 26 F C 1.110 176.862 175.800 -0.080 0.000 1.085 26 F CA 0.220 58.165 58.000 -0.091 0.000 1.170 26 F CB 1.050 40.005 39.000 -0.076 0.000 1.066 26 F HN 0.026 nan 8.300 nan 0.000 0.564 27 G N 1.255 110.100 108.800 0.074 0.000 2.225 27 G HA2 -0.315 3.646 3.960 0.001 0.000 0.267 27 G HA3 -0.315 3.646 3.960 0.001 0.000 0.267 27 G C -0.061 174.876 174.900 0.060 0.000 1.024 27 G CA 0.445 45.566 45.100 0.035 0.000 0.784 27 G HN 0.312 nan 8.290 nan 0.000 0.507 28 D N 0.836 121.309 120.400 0.122 0.000 2.551 28 D HA 0.523 5.164 4.640 0.001 0.000 0.223 28 D C 0.842 177.185 176.300 0.072 0.000 1.144 28 D CA 1.225 55.283 54.000 0.096 0.000 1.025 28 D CB -0.314 40.561 40.800 0.124 0.000 1.085 28 D HN 0.852 nan 8.370 nan 0.000 0.506 29 G N -0.135 108.708 108.800 0.072 0.000 2.495 29 G HA2 0.500 4.460 3.960 0.001 0.000 0.294 29 G HA3 0.500 4.460 3.960 0.001 0.000 0.294 29 G C -1.171 173.795 174.900 0.109 0.000 1.397 29 G CA -0.188 44.959 45.100 0.080 0.000 0.790 29 G HN 0.382 nan 8.290 nan 0.000 0.486 30 V N -2.005 117.974 119.914 0.107 0.000 3.102 30 V HA 0.991 5.111 4.120 0.001 0.000 0.312 30 V C -0.683 175.496 176.094 0.141 0.000 1.135 30 V CA -1.066 61.301 62.300 0.112 0.000 1.022 30 V CB 1.315 33.147 31.823 0.016 0.000 1.056 30 V HN 1.924 nan 8.190 nan 0.000 0.436 31 Y N -1.012 119.227 120.300 -0.101 0.000 2.689 31 Y HA 0.978 5.528 4.550 0.001 0.000 0.333 31 Y C -1.021 174.652 175.900 -0.378 0.000 1.190 31 Y CA -0.966 56.973 58.100 -0.268 0.000 1.063 31 Y CB 1.519 39.828 38.460 -0.253 0.000 1.294 31 Y HN 0.704 nan 8.280 nan 0.000 0.466 32 E N 0.164 119.941 120.200 -0.706 0.000 2.433 32 E HA 0.674 5.025 4.350 0.001 0.000 0.278 32 E C -1.827 174.322 176.600 -0.752 0.000 0.976 32 E CA -0.868 55.042 56.400 -0.817 0.000 0.793 32 E CB 2.904 31.984 29.700 -1.034 0.000 1.311 32 E HN 0.573 nan 8.360 nan 0.000 0.460 33 V N 1.202 120.866 119.914 -0.418 0.000 2.569 33 V HA 0.371 4.492 4.120 0.001 0.000 0.301 33 V C -0.636 175.266 176.094 -0.320 0.000 1.044 33 V CA -0.773 61.395 62.300 -0.220 0.000 0.874 33 V CB 1.987 33.770 31.823 -0.067 0.000 1.002 33 V HN 0.395 nan 8.190 nan 0.000 0.424 34 V N 4.580 124.414 119.914 -0.134 0.000 2.459 34 V HA 0.537 4.658 4.120 0.001 0.000 0.295 34 V C 0.097 176.203 176.094 0.020 0.000 1.029 34 V CA -0.964 61.217 62.300 -0.199 0.000 0.874 34 V CB 2.025 33.856 31.823 0.014 0.000 0.985 34 V HN 0.673 nan 8.190 nan 0.000 0.438 35 K N 2.821 123.250 120.400 0.048 0.000 2.174 35 K HA 0.592 4.913 4.320 0.001 0.000 0.275 35 K C -1.064 175.509 176.600 -0.045 0.000 1.015 35 K CA -0.233 56.065 56.287 0.019 0.000 0.933 35 K CB 1.738 34.246 32.500 0.013 0.000 1.025 35 K HN 0.458 nan 8.250 nan 0.000 0.463 36 V N 5.065 124.874 119.914 -0.174 0.000 2.448 36 V HA 0.322 4.442 4.120 0.001 0.000 0.295 36 V C -1.203 174.731 176.094 -0.267 0.000 1.025 36 V CA -0.849 61.387 62.300 -0.106 0.000 0.859 36 V CB 1.198 33.013 31.823 -0.012 0.000 0.988 36 V HN 0.557 nan 8.190 nan 0.000 0.431 37 Y N 2.679 123.020 120.300 0.069 0.000 2.345 37 Y HA 0.369 4.919 4.550 0.001 0.000 0.331 37 Y C 0.873 176.788 175.900 0.024 0.000 0.959 37 Y CA -0.999 57.117 58.100 0.026 0.000 1.204 37 Y CB 0.863 39.308 38.460 -0.025 0.000 1.135 37 Y HN 0.826 nan 8.280 nan 0.000 0.477 38 N N 2.563 121.349 118.700 0.143 0.000 2.714 38 N HA -0.245 4.495 4.740 0.001 0.000 0.252 38 N C 1.024 176.579 175.510 0.074 0.000 1.014 38 N CA 0.662 53.767 53.050 0.090 0.000 0.735 38 N CB -0.764 37.773 38.487 0.083 0.000 0.924 38 N HN 1.171 nan 8.380 nan 0.000 0.540 39 G N -0.961 107.875 108.800 0.060 0.000 2.205 39 G HA2 -0.339 3.622 3.960 0.001 0.000 0.261 39 G HA3 -0.339 3.622 3.960 0.001 0.000 0.261 39 G C -0.161 174.779 174.900 0.068 0.000 0.980 39 G CA 0.594 45.719 45.100 0.042 0.000 0.632 39 G HN 0.539 nan 8.290 nan 0.000 0.533 40 E N 0.341 120.611 120.200 0.116 0.000 2.166 40 E HA 0.550 4.901 4.350 0.001 0.000 0.275 40 E C 0.454 177.175 176.600 0.202 0.000 0.941 40 E CA -0.684 55.811 56.400 0.158 0.000 0.784 40 E CB 0.858 30.657 29.700 0.164 0.000 1.115 40 E HN 0.353 nan 8.360 nan 0.000 0.399 41 M N 2.725 122.449 119.600 0.207 0.000 2.217 41 M HA 0.189 4.670 4.480 0.001 0.000 0.354 41 M C -0.318 176.169 176.300 0.312 0.000 1.225 41 M CA -0.238 55.193 55.300 0.219 0.000 1.137 41 M CB 0.394 33.101 32.600 0.178 0.000 1.576 41 M HN 0.375 nan 8.290 nan 0.000 0.461 42 F N 3.338 123.388 119.950 0.166 0.000 2.411 42 F HA 0.245 4.773 4.527 0.001 0.000 0.350 42 F C 0.671 176.585 175.800 0.191 0.000 1.114 42 F CA -0.709 57.416 58.000 0.208 0.000 1.135 42 F CB 0.567 39.780 39.000 0.354 0.000 1.120 42 F HN 0.839 nan 8.300 nan 0.000 0.495 43 T N 2.331 116.685 114.554 -0.334 0.000 3.639 43 T HA -0.182 4.169 4.350 0.001 0.000 0.386 43 T C 0.964 175.660 174.700 -0.007 0.000 0.764 43 T CA 0.554 62.475 62.100 -0.298 0.000 1.954 43 T CB -2.743 65.792 68.868 -0.555 0.000 1.755 43 T HN 0.500 nan 8.240 nan 0.000 0.715 44 V N 0.550 120.457 119.914 -0.012 0.000 2.237 44 V HA -0.252 3.869 4.120 0.001 0.000 0.245 44 V C 2.814 178.876 176.094 -0.055 0.000 1.046 44 V CA 2.035 64.318 62.300 -0.028 0.000 1.007 44 V CB -0.607 31.094 31.823 -0.204 0.000 0.638 44 V HN 0.689 nan 8.190 nan 0.000 0.445 45 N N 0.353 118.976 118.700 -0.130 0.000 2.137 45 N HA -0.211 4.529 4.740 0.001 0.000 0.190 45 N C 1.864 177.328 175.510 -0.077 0.000 1.017 45 N CA 1.784 54.764 53.050 -0.117 0.000 0.859 45 N CB -0.296 38.127 38.487 -0.105 0.000 1.002 45 N HN 0.602 nan 8.380 nan 0.000 0.428 46 E N -0.001 120.151 120.200 -0.079 0.000 2.072 46 E HA -0.084 4.267 4.350 0.001 0.000 0.191 46 E C 1.900 178.420 176.600 -0.133 0.000 0.985 46 E CA 0.865 57.191 56.400 -0.124 0.000 0.801 46 E CB -0.200 29.388 29.700 -0.187 0.000 0.750 46 E HN 0.512 nan 8.360 nan 0.000 0.452 47 H N -0.384 118.656 119.070 -0.050 0.000 2.428 47 H HA 0.017 4.574 4.556 0.001 0.000 0.296 47 H C 2.141 177.479 175.328 0.017 0.000 1.062 47 H CA 1.066 57.106 56.048 -0.013 0.000 1.350 47 H CB 0.085 29.877 29.762 0.050 0.000 1.403 47 H HN 0.190 nan 8.280 nan 0.000 0.533 48 I N 0.710 121.352 120.570 0.120 0.000 2.252 48 I HA -0.213 3.957 4.170 0.001 0.000 0.245 48 I C 1.933 178.074 176.117 0.040 0.000 1.102 48 I CA 0.971 62.303 61.300 0.053 0.000 1.385 48 I CB -0.121 37.847 38.000 -0.054 0.000 1.064 48 I HN 0.061 nan 8.210 nan 0.000 0.414 49 D N 0.644 121.025 120.400 -0.032 0.000 2.117 49 D HA -0.194 4.447 4.640 0.001 0.000 0.197 49 D C 2.221 178.531 176.300 0.017 0.000 0.987 49 D CA 1.115 55.090 54.000 -0.042 0.000 0.829 49 D CB -0.249 40.511 40.800 -0.067 0.000 0.961 49 D HN 0.202 nan 8.370 nan 0.000 0.460 50 R N -0.050 120.442 120.500 -0.013 0.000 2.092 50 R HA -0.074 4.267 4.340 0.001 0.000 0.231 50 R C 2.248 178.540 176.300 -0.013 0.000 1.119 50 R CA 0.483 56.563 56.100 -0.033 0.000 0.970 50 R CB -0.266 29.976 30.300 -0.097 0.000 0.864 50 R HN 0.112 nan 8.270 nan 0.000 0.440 51 L N -0.161 121.071 121.223 0.015 0.000 2.017 51 L HA -0.173 4.167 4.340 0.001 0.000 0.208 51 L C 1.620 178.485 176.870 -0.008 0.000 1.073 51 L CA 1.747 56.571 54.840 -0.026 0.000 0.745 51 L CB -0.499 41.543 42.059 -0.029 0.000 0.894 51 L HN 0.147 nan 8.230 nan 0.000 0.432 52 Y N -0.379 119.873 120.300 -0.080 0.000 2.293 52 Y HA -0.130 4.421 4.550 0.001 0.000 0.291 52 Y C 2.498 178.377 175.900 -0.035 0.000 1.137 52 Y CA 1.172 59.242 58.100 -0.050 0.000 1.202 52 Y CB -0.953 37.482 38.460 -0.042 0.000 0.990 52 Y HN 0.319 nan 8.280 nan 0.000 0.537 53 A N -0.980 121.904 122.820 0.106 0.000 1.873 53 A HA -0.152 4.169 4.320 0.001 0.000 0.215 53 A C 2.461 180.055 177.584 0.017 0.000 1.186 53 A CA 1.818 53.883 52.037 0.046 0.000 0.616 53 A CB -1.027 17.984 19.000 0.018 0.000 0.823 53 A HN 0.346 nan 8.150 nan 0.000 0.442 54 S N -0.055 115.642 115.700 -0.004 0.000 2.359 54 S HA -0.121 4.349 4.470 0.001 0.000 0.224 54 S C 2.317 176.916 174.600 -0.001 0.000 1.035 54 S CA 1.401 59.596 58.200 -0.009 0.000 1.018 54 S CB -0.510 62.667 63.200 -0.038 0.000 0.876 54 S HN 0.800 nan 8.310 nan 0.000 0.448 55 A N 1.122 123.924 122.820 -0.031 0.000 1.902 55 A HA -0.161 4.160 4.320 0.001 0.000 0.217 55 A C 2.022 179.589 177.584 -0.028 0.000 1.181 55 A CA 1.786 53.793 52.037 -0.051 0.000 0.623 55 A CB -0.628 18.295 19.000 -0.128 0.000 0.818 55 A HN 0.619 nan 8.150 nan 0.000 0.443 56 E N 0.053 120.249 120.200 -0.006 0.000 2.110 56 E HA -0.207 4.144 4.350 0.001 0.000 0.193 56 E C 1.800 178.417 176.600 0.028 0.000 0.988 56 E CA 1.361 57.771 56.400 0.016 0.000 0.804 56 E CB -0.114 29.608 29.700 0.037 0.000 0.745 56 E HN 0.611 nan 8.360 nan 0.000 0.458 57 K N 0.243 120.661 120.400 0.030 0.000 2.280 57 K HA -0.094 4.227 4.320 0.001 0.000 0.202 57 K C 1.774 178.418 176.600 0.073 0.000 1.047 57 K CA 1.249 57.560 56.287 0.040 0.000 0.942 57 K CB -0.108 32.408 32.500 0.026 0.000 0.739 57 K HN 0.438 nan 8.250 nan 0.000 0.457 58 I N -3.097 117.518 120.570 0.074 0.000 3.936 58 I HA 0.238 4.409 4.170 0.001 0.000 0.330 58 I C -0.650 175.501 176.117 0.057 0.000 1.509 58 I CA -0.669 60.698 61.300 0.111 0.000 1.126 58 I CB 0.339 38.409 38.000 0.116 0.000 1.115 58 I HN -0.054 nan 8.210 nan 0.000 0.424 59 R N 1.343 121.869 120.500 0.044 0.000 3.525 59 R HA -0.087 4.254 4.340 0.001 0.000 0.276 59 R C -0.502 175.715 176.300 -0.139 0.000 1.116 59 R CA 0.584 56.688 56.100 0.007 0.000 0.745 59 R CB -1.981 28.429 30.300 0.183 0.000 1.185 59 R HN 0.544 nan 8.270 nan 0.000 0.454 60 I N 0.586 121.078 120.570 -0.130 0.000 2.359 60 I HA 0.168 4.339 4.170 0.001 0.000 0.294 60 I C 0.692 176.740 176.117 -0.115 0.000 0.987 60 I CA -0.330 60.876 61.300 -0.157 0.000 1.225 60 I CB 1.959 39.875 38.000 -0.140 0.000 1.366 60 I HN -0.071 nan 8.210 nan 0.000 0.466 61 T N 7.072 121.559 114.554 -0.111 0.000 2.770 61 T HA 0.478 4.829 4.350 0.001 0.000 0.297 61 T C 0.114 174.736 174.700 -0.131 0.000 0.997 61 T CA -0.363 61.683 62.100 -0.089 0.000 0.949 61 T CB 0.425 69.263 68.868 -0.051 0.000 0.941 61 T HN 0.266 nan 8.240 nan 0.000 0.457 62 I N 6.514 126.977 120.570 -0.179 0.000 2.436 62 I HA 0.143 4.313 4.170 0.001 0.000 0.289 62 I C -0.655 175.353 176.117 -0.182 0.000 1.083 62 I CA -1.871 59.279 61.300 -0.250 0.000 1.372 62 I CB 1.214 38.934 38.000 -0.468 0.000 1.408 62 I HN 0.462 nan 8.210 nan 0.000 0.516 63 P HA -0.147 nan 4.420 nan 0.000 0.222 63 P C -0.252 176.993 177.300 -0.092 0.000 1.147 63 P CA 1.407 64.356 63.100 -0.253 0.000 0.790 63 P CB 0.061 31.558 31.700 -0.338 0.000 0.780 64 Y N 0.249 120.635 120.300 0.143 0.000 2.519 64 Y HA 0.398 4.949 4.550 0.001 0.000 0.324 64 Y C 1.591 177.655 175.900 0.273 0.000 1.214 64 Y CA -1.788 56.415 58.100 0.171 0.000 1.260 64 Y CB -0.533 38.023 38.460 0.159 0.000 1.311 64 Y HN -0.248 nan 8.280 nan 0.000 0.505 65 T N -2.435 112.346 114.554 0.378 0.000 2.847 65 T HA 0.290 4.641 4.350 0.001 0.000 0.279 65 T C 0.718 175.572 174.700 0.257 0.000 0.984 65 T CA -0.851 61.396 62.100 0.245 0.000 0.988 65 T CB 0.924 69.872 68.868 0.133 0.000 1.040 65 T HN 0.618 nan 8.240 nan 0.000 0.528 66 K N 0.208 120.614 120.400 0.010 0.000 2.211 66 K HA -0.090 4.231 4.320 0.001 0.000 0.203 66 K C 1.650 178.319 176.600 0.114 0.000 1.050 66 K CA 1.230 57.476 56.287 -0.068 0.000 0.945 66 K CB -0.069 32.226 32.500 -0.342 0.000 0.732 66 K HN 0.574 nan 8.250 nan 0.000 0.451 67 D N 0.976 121.434 120.400 0.098 0.000 2.117 67 D HA -0.151 4.490 4.640 0.001 0.000 0.198 67 D C 1.840 178.206 176.300 0.111 0.000 0.982 67 D CA 1.178 55.239 54.000 0.101 0.000 0.828 67 D CB 0.108 40.935 40.800 0.045 0.000 0.967 67 D HN 0.096 nan 8.370 nan 0.000 0.464 68 K N 0.050 120.524 120.400 0.124 0.000 2.103 68 K HA -0.113 4.208 4.320 0.001 0.000 0.204 68 K C 1.947 178.602 176.600 0.092 0.000 1.052 68 K CA 0.579 56.900 56.287 0.056 0.000 0.945 68 K CB -0.339 32.170 32.500 0.016 0.000 0.722 68 K HN -0.073 nan 8.250 nan 0.000 0.443 69 F N 0.855 120.882 119.950 0.128 0.000 2.186 69 F HA -0.138 4.390 4.527 0.001 0.000 0.299 69 F C 2.348 178.203 175.800 0.091 0.000 1.090 69 F CA 1.700 59.785 58.000 0.142 0.000 1.307 69 F CB -0.417 38.740 39.000 0.262 0.000 1.019 69 F HN 0.293 nan 8.300 nan 0.000 0.489 70 H N 0.746 119.956 119.070 0.232 0.000 2.326 70 H HA -0.172 4.384 4.556 0.001 0.000 0.301 70 H C 2.193 177.565 175.328 0.073 0.000 1.081 70 H CA 2.193 58.311 56.048 0.118 0.000 1.334 70 H CB -0.659 29.140 29.762 0.062 0.000 1.385 70 H HN 0.502 nan 8.280 nan 0.000 0.504 71 Q N -0.615 119.171 119.800 -0.024 0.000 2.224 71 Q HA -0.088 4.253 4.340 0.001 0.000 0.203 71 Q C 1.860 177.858 176.000 -0.004 0.000 0.970 71 Q CA 1.294 57.030 55.803 -0.112 0.000 0.865 71 Q CB -0.276 28.382 28.738 -0.134 0.000 0.922 71 Q HN 0.307 nan 8.270 nan 0.000 0.445 72 L N 0.699 121.914 121.223 -0.014 0.000 2.072 72 L HA -0.020 4.321 4.340 0.001 0.000 0.205 72 L C 2.195 179.058 176.870 -0.011 0.000 1.079 72 L CA 1.411 56.212 54.840 -0.065 0.000 0.752 72 L CB -0.507 41.433 42.059 -0.198 0.000 0.906 72 L HN 0.309 nan 8.230 nan 0.000 0.436 73 L N -1.814 119.440 121.223 0.052 0.000 2.156 73 L HA -0.214 4.126 4.340 0.001 0.000 0.208 73 L C 2.590 179.520 176.870 0.100 0.000 1.095 73 L CA 0.966 55.837 54.840 0.051 0.000 0.770 73 L CB -0.718 41.364 42.059 0.039 0.000 0.914 73 L HN 0.417 nan 8.230 nan 0.000 0.439 74 H N 0.484 119.582 119.070 0.046 0.000 2.321 74 H HA -0.195 4.362 4.556 0.001 0.000 0.300 74 H C 2.067 177.388 175.328 -0.012 0.000 1.087 74 H CA 1.963 58.025 56.048 0.022 0.000 1.319 74 H CB 0.387 30.123 29.762 -0.043 0.000 1.379 74 H HN 0.373 nan 8.280 nan 0.000 0.501 75 E N 0.009 120.235 120.200 0.044 0.000 2.077 75 E HA -0.159 4.192 4.350 0.001 0.000 0.193 75 E C 2.343 178.901 176.600 -0.070 0.000 0.989 75 E CA 0.903 57.283 56.400 -0.033 0.000 0.800 75 E CB -0.011 29.670 29.700 -0.031 0.000 0.746 75 E HN 0.230 nan 8.360 nan 0.000 0.452 76 L N 0.064 121.270 121.223 -0.029 0.000 2.083 76 L HA -0.160 4.181 4.340 0.001 0.000 0.209 76 L C 2.076 178.944 176.870 -0.004 0.000 1.083 76 L CA 1.315 56.157 54.840 0.003 0.000 0.752 76 L CB -0.222 41.863 42.059 0.045 0.000 0.899 76 L HN 0.023 nan 8.230 nan 0.000 0.433 77 V N -0.612 119.279 119.914 -0.038 0.000 2.379 77 V HA -0.225 3.896 4.120 0.001 0.000 0.245 77 V C 2.408 178.449 176.094 -0.089 0.000 1.044 77 V CA 1.775 64.044 62.300 -0.052 0.000 1.036 77 V CB -0.546 31.233 31.823 -0.072 0.000 0.664 77 V HN 0.476 nan 8.190 nan 0.000 0.453 78 E N 0.041 120.146 120.200 -0.158 0.000 2.031 78 E HA -0.202 4.149 4.350 0.001 0.000 0.193 78 E C 2.345 178.885 176.600 -0.100 0.000 0.994 78 E CA 1.092 57.405 56.400 -0.145 0.000 0.800 78 E CB -0.182 29.416 29.700 -0.170 0.000 0.752 78 E HN 0.433 nan 8.360 nan 0.000 0.447 79 K N 0.785 121.107 120.400 -0.130 0.000 2.063 79 K HA -0.102 4.219 4.320 0.001 0.000 0.208 79 K C 1.615 178.200 176.600 -0.024 0.000 1.048 79 K CA 0.858 57.029 56.287 -0.194 0.000 0.928 79 K CB -0.309 31.938 32.500 -0.421 0.000 0.713 79 K HN 0.128 nan 8.250 nan 0.000 0.442 80 N N 1.235 119.965 118.700 0.049 0.000 2.467 80 N HA -0.064 4.677 4.740 0.001 0.000 0.184 80 N C -0.483 175.067 175.510 0.066 0.000 1.106 80 N CA 0.217 53.340 53.050 0.122 0.000 0.892 80 N CB 0.240 38.802 38.487 0.125 0.000 0.969 80 N HN 0.246 nan 8.380 nan 0.000 0.454 81 E N 0.170 120.384 120.200 0.024 0.000 2.320 81 E HA -0.220 4.131 4.350 0.001 0.000 0.234 81 E C -0.702 175.905 176.600 0.012 0.000 1.183 81 E CA 0.014 56.420 56.400 0.011 0.000 0.713 81 E CB -1.369 28.345 29.700 0.023 0.000 1.226 81 E HN 0.181 nan 8.360 nan 0.000 0.382 82 L N 0.839 122.066 121.223 0.006 0.000 2.367 82 L HA 0.140 4.481 4.340 0.001 0.000 0.275 82 L C 1.063 177.935 176.870 0.002 0.000 1.129 82 L CA 0.769 55.611 54.840 0.004 0.000 0.839 82 L CB 0.769 42.829 42.059 0.003 0.000 1.133 82 L HN 0.236 nan 8.230 nan 0.000 0.453 83 N N 1.962 120.664 118.700 0.005 0.000 2.530 83 N HA 0.105 4.845 4.740 0.001 0.000 0.216 83 N C -0.566 174.952 175.510 0.013 0.000 1.031 83 N CA 0.352 53.411 53.050 0.015 0.000 1.063 83 N CB 0.628 39.126 38.487 0.018 0.000 1.346 83 N HN 0.626 nan 8.380 nan 0.000 0.515 84 T N 0.233 114.787 114.554 0.000 0.000 2.890 84 T HA 0.648 4.999 4.350 0.001 0.000 0.295 84 T C -0.299 174.368 174.700 -0.056 0.000 0.993 84 T CA -0.539 61.547 62.100 -0.024 0.000 0.979 84 T CB 1.632 70.515 68.868 0.025 0.000 0.967 84 T HN 0.572 nan 8.240 nan 0.000 0.441 85 G N 2.117 110.857 108.800 -0.100 0.000 2.539 85 G HA2 0.452 4.413 3.960 0.001 0.000 0.138 85 G HA3 0.452 4.413 3.960 0.001 0.000 0.138 85 G C -1.532 173.322 174.900 -0.077 0.000 1.148 85 G CA -0.654 44.375 45.100 -0.118 0.000 1.057 85 G HN 0.963 nan 8.290 nan 0.000 0.511 86 H N -1.121 117.943 119.070 -0.010 0.000 3.017 86 H HA 0.683 5.239 4.556 0.001 0.000 0.346 86 H C -1.627 173.720 175.328 0.032 0.000 1.286 86 H CA -0.925 55.124 56.048 0.002 0.000 1.120 86 H CB 1.600 31.369 29.762 0.012 0.000 1.860 86 H HN 0.520 nan 8.280 nan 0.000 0.542 87 I N 1.813 122.542 120.570 0.265 0.000 2.441 87 I HA 0.219 4.389 4.170 0.001 0.000 0.295 87 I C -1.146 175.166 176.117 0.325 0.000 0.994 87 I CA -0.946 60.506 61.300 0.253 0.000 1.144 87 I CB 1.589 39.755 38.000 0.277 0.000 1.314 87 I HN 0.468 nan 8.210 nan 0.000 0.445 88 Y N 8.106 128.438 120.300 0.055 0.000 2.341 88 Y HA 0.668 5.219 4.550 0.001 0.000 0.338 88 Y C -1.347 174.658 175.900 0.175 0.000 0.965 88 Y CA -1.105 56.965 58.100 -0.051 0.000 1.108 88 Y CB 1.169 39.413 38.460 -0.360 0.000 1.180 88 Y HN 0.409 nan 8.280 nan 0.000 0.458 89 F N 3.621 123.228 119.950 -0.570 0.000 2.591 89 F HA 0.653 5.180 4.527 0.001 0.000 0.309 89 F C -1.470 174.134 175.800 -0.327 0.000 1.098 89 F CA -1.098 56.757 58.000 -0.242 0.000 0.937 89 F CB 1.419 40.498 39.000 0.131 0.000 1.250 89 F HN 0.560 nan 8.300 nan 0.000 0.447 90 Q N 1.237 121.072 119.800 0.059 0.000 2.456 90 Q HA 0.888 5.228 4.340 0.001 0.000 0.283 90 Q C -2.259 173.869 176.000 0.214 0.000 1.084 90 Q CA -1.271 54.588 55.803 0.094 0.000 0.801 90 Q CB 2.991 31.815 28.738 0.144 0.000 1.434 90 Q HN 0.640 nan 8.270 nan 0.000 0.419 91 V N 1.498 121.508 119.914 0.161 0.000 2.525 91 V HA 0.585 4.706 4.120 0.001 0.000 0.299 91 V C -0.233 175.915 176.094 0.091 0.000 1.034 91 V CA -0.306 62.072 62.300 0.131 0.000 0.863 91 V CB 1.462 33.333 31.823 0.081 0.000 0.999 91 V HN 1.008 nan 8.190 nan 0.000 0.423 92 T N 1.087 115.693 114.554 0.087 0.000 2.950 92 T HA 0.461 4.812 4.350 0.001 0.000 0.288 92 T C 0.836 175.551 174.700 0.024 0.000 1.035 92 T CA -0.682 61.460 62.100 0.070 0.000 1.028 92 T CB 2.011 70.940 68.868 0.101 0.000 1.109 92 T HN 0.515 nan 8.240 nan 0.000 0.514 93 R N 0.220 120.719 120.500 -0.001 0.000 2.193 93 R HA 0.271 4.612 4.340 0.001 0.000 0.229 93 R C 1.097 177.382 176.300 -0.025 0.000 1.110 93 R CA 1.289 57.353 56.100 -0.060 0.000 0.988 93 R CB -0.757 29.470 30.300 -0.122 0.000 0.871 93 R HN 1.099 nan 8.270 nan 0.000 0.458 94 G N -1.671 107.146 108.800 0.028 0.000 2.331 94 G HA2 -0.142 3.819 3.960 0.001 0.000 0.402 94 G HA3 -0.142 3.819 3.960 0.001 0.000 0.402 94 G C -1.172 173.771 174.900 0.071 0.000 1.275 94 G CA -0.616 44.509 45.100 0.043 0.000 1.003 94 G HN 0.064 nan 8.290 nan 0.000 0.500 95 T N 0.512 115.107 114.554 0.069 0.000 2.771 95 T HA 0.761 5.112 4.350 0.001 0.000 0.281 95 T C -0.125 174.618 174.700 0.072 0.000 0.982 95 T CA 0.395 62.542 62.100 0.079 0.000 0.978 95 T CB 1.350 70.264 68.868 0.076 0.000 0.930 95 T HN 1.339 nan 8.240 nan 0.000 0.447 96 S N 3.057 118.809 115.700 0.086 0.000 2.543 96 S HA 0.525 4.995 4.470 0.001 0.000 0.274 96 S C -2.923 171.734 174.600 0.095 0.000 1.149 96 S CA -1.301 56.949 58.200 0.082 0.000 0.866 96 S CB 1.409 64.659 63.200 0.082 0.000 1.111 96 S HN 0.436 nan 8.310 nan 0.000 0.457 97 P HA 0.039 nan 4.420 nan 0.000 0.262 97 P C -0.527 176.842 177.300 0.114 0.000 1.182 97 P CA -0.096 63.053 63.100 0.081 0.000 0.761 97 P CB 0.127 31.866 31.700 0.065 0.000 0.795 98 R N 2.378 122.947 120.500 0.116 0.000 2.485 98 R HA 0.260 4.601 4.340 0.001 0.000 0.304 98 R C -0.475 175.948 176.300 0.205 0.000 0.934 98 R CA 0.536 56.740 56.100 0.173 0.000 1.102 98 R CB -0.487 29.857 30.300 0.073 0.000 0.906 98 R HN 0.655 nan 8.270 nan 0.000 0.407 99 A N 4.064 127.053 122.820 0.281 0.000 2.582 99 A HA 0.221 4.542 4.320 0.001 0.000 0.297 99 A C -0.264 177.344 177.584 0.040 0.000 1.059 99 A CA -0.799 51.355 52.037 0.195 0.000 0.705 99 A CB 0.969 20.045 19.000 0.126 0.000 1.279 99 A HN 0.914 nan 8.150 nan 0.000 0.404 100 H N 1.198 120.231 119.070 -0.063 0.000 2.353 100 H HA -0.105 4.452 4.556 0.001 0.000 0.300 100 H C 1.150 176.303 175.328 -0.291 0.000 1.090 100 H CA 1.835 57.680 56.048 -0.338 0.000 1.327 100 H CB 0.257 29.935 29.762 -0.140 0.000 1.383 100 H HN 0.803 nan 8.280 nan 0.000 0.508 101 Q N 1.139 120.936 119.800 -0.006 0.000 2.443 101 Q HA -0.033 4.308 4.340 0.001 0.000 0.232 101 Q C -0.284 175.778 176.000 0.103 0.000 1.026 101 Q CA -0.286 55.498 55.803 -0.031 0.000 0.924 101 Q CB 0.308 29.015 28.738 -0.052 0.000 1.256 101 Q HN -0.001 nan 8.270 nan 0.000 0.519 102 F N 1.301 121.214 119.950 -0.060 0.000 2.602 102 F HA 0.199 4.726 4.527 0.001 0.000 0.367 102 F C -1.495 174.293 175.800 -0.020 0.000 1.126 102 F CA -1.772 56.202 58.000 -0.043 0.000 1.321 102 F CB -1.083 37.903 39.000 -0.024 0.000 1.094 102 F HN 0.457 nan 8.300 nan 0.000 0.594 103 P HA 0.136 nan 4.420 nan 0.000 0.293 103 P C -0.777 176.581 177.300 0.097 0.000 1.298 103 P CA -0.565 62.596 63.100 0.102 0.000 0.757 103 P CB 0.466 32.206 31.700 0.067 0.000 1.262 104 E N -0.525 119.714 120.200 0.066 0.000 2.343 104 E HA 0.077 4.427 4.350 0.001 0.000 0.269 104 E C 0.494 177.119 176.600 0.042 0.000 1.047 104 E CA 0.087 56.520 56.400 0.055 0.000 0.874 104 E CB -0.061 29.663 29.700 0.041 0.000 1.033 104 E HN 0.243 nan 8.360 nan 0.000 0.409 105 N N 0.813 119.537 118.700 0.040 0.000 2.659 105 N HA -0.138 4.603 4.740 0.001 0.000 0.194 105 N C 0.595 176.112 175.510 0.011 0.000 1.140 105 N CA 0.909 53.973 53.050 0.023 0.000 0.936 105 N CB 0.130 38.633 38.487 0.027 0.000 0.970 105 N HN 0.362 nan 8.380 nan 0.000 0.449 106 T N -0.310 114.253 114.554 0.015 0.000 3.023 106 T HA -0.014 4.337 4.350 0.001 0.000 0.266 106 T C 0.973 175.675 174.700 0.004 0.000 1.093 106 T CA 0.262 62.367 62.100 0.010 0.000 1.129 106 T CB -0.076 68.800 68.868 0.014 0.000 0.899 106 T HN 0.188 nan 8.240 nan 0.000 0.491 107 V N 1.034 120.951 119.914 0.005 0.000 2.488 107 V HA 0.510 4.630 4.120 0.001 0.000 0.277 107 V C -0.503 175.582 176.094 -0.016 0.000 1.046 107 V CA -1.295 61.007 62.300 0.002 0.000 0.986 107 V CB 0.529 32.360 31.823 0.014 0.000 0.989 107 V HN -0.001 nan 8.190 nan 0.000 0.475 108 K N 6.208 126.596 120.400 -0.019 0.000 2.174 108 K HA 0.580 4.900 4.320 0.001 0.000 0.275 108 K C -2.450 174.129 176.600 -0.035 0.000 1.015 108 K CA -1.612 54.652 56.287 -0.038 0.000 0.933 108 K CB 0.605 33.079 32.500 -0.043 0.000 1.025 108 K HN 0.569 nan 8.250 nan 0.000 0.463 109 P HA 0.039 nan 4.420 nan 0.000 0.270 109 P C -0.906 176.394 177.300 0.000 0.000 1.223 109 P CA -0.455 62.624 63.100 -0.036 0.000 0.785 109 P CB 0.579 32.235 31.700 -0.073 0.000 0.923 110 V N 3.570 123.519 119.914 0.057 0.000 2.398 110 V HA 0.356 4.477 4.120 0.001 0.000 0.286 110 V C 0.276 176.467 176.094 0.163 0.000 1.026 110 V CA -0.292 62.084 62.300 0.127 0.000 0.868 110 V CB 0.873 32.802 31.823 0.176 0.000 0.982 110 V HN 0.363 nan 8.190 nan 0.000 0.443 111 I N 5.872 126.561 120.570 0.198 0.000 2.406 111 I HA 0.511 4.682 4.170 0.001 0.000 0.290 111 I C -0.841 175.471 176.117 0.326 0.000 0.999 111 I CA -0.483 60.960 61.300 0.240 0.000 1.124 111 I CB 1.823 39.935 38.000 0.186 0.000 1.289 111 I HN 0.320 nan 8.210 nan 0.000 0.441 112 I N 4.517 125.288 120.570 0.336 0.000 2.545 112 I HA 0.653 4.824 4.170 0.001 0.000 0.292 112 I C 0.137 176.500 176.117 0.410 0.000 1.040 112 I CA -0.283 61.236 61.300 0.365 0.000 1.068 112 I CB 1.853 40.054 38.000 0.335 0.000 1.251 112 I HN 0.677 nan 8.210 nan 0.000 0.424 113 G N 5.836 114.888 108.800 0.420 0.000 2.746 113 G HA2 0.703 4.664 3.960 0.001 0.000 0.297 113 G HA3 0.703 4.664 3.960 0.001 0.000 0.297 113 G C -1.888 173.295 174.900 0.471 0.000 1.426 113 G CA -0.377 44.979 45.100 0.427 0.000 0.989 113 G HN 0.565 nan 8.290 nan 0.000 0.520 114 Y N -1.301 119.184 120.300 0.308 0.000 2.725 114 Y HA 0.850 5.401 4.550 0.001 0.000 0.333 114 Y C -0.220 175.815 175.900 0.225 0.000 1.242 114 Y CA -0.965 57.269 58.100 0.223 0.000 1.059 114 Y CB 1.033 39.596 38.460 0.172 0.000 1.306 114 Y HN 0.853 nan 8.280 nan 0.000 0.454 115 T N -0.624 114.087 114.554 0.260 0.000 2.930 115 T HA 0.719 5.070 4.350 0.001 0.000 0.290 115 T C -1.348 173.402 174.700 0.084 0.000 1.052 115 T CA -0.950 61.209 62.100 0.099 0.000 1.017 115 T CB 2.338 71.257 68.868 0.083 0.000 1.137 115 T HN 0.897 nan 8.240 nan 0.000 0.511 116 K N 0.691 121.019 120.400 -0.121 0.000 2.535 116 K HA 0.241 4.562 4.320 0.001 0.000 0.251 116 K C -1.125 175.340 176.600 -0.225 0.000 0.942 116 K CA -0.531 55.660 56.287 -0.160 0.000 0.798 116 K CB 1.976 34.342 32.500 -0.224 0.000 1.267 116 K HN 0.669 nan 8.250 nan 0.000 0.434 117 E N 2.716 122.855 120.200 -0.101 0.000 2.290 117 E HA 0.097 4.448 4.350 0.001 0.000 0.277 117 E C -0.863 175.697 176.600 -0.067 0.000 1.035 117 E CA 0.068 56.425 56.400 -0.071 0.000 0.873 117 E CB 0.945 30.631 29.700 -0.024 0.000 1.029 117 E HN 0.491 nan 8.360 nan 0.000 0.419 118 N N 4.140 122.807 118.700 -0.055 0.000 2.578 118 N HA 0.174 4.914 4.740 0.001 0.000 0.282 118 N C -2.821 172.705 175.510 0.027 0.000 1.119 118 N CA -1.202 51.849 53.050 0.002 0.000 0.948 118 N CB 2.259 40.763 38.487 0.028 0.000 1.546 118 N HN 0.132 nan 8.380 nan 0.000 0.525 119 P HA 0.157 nan 4.420 nan 0.000 0.272 119 P C -0.608 176.739 177.300 0.079 0.000 1.240 119 P CA -0.207 62.926 63.100 0.054 0.000 0.791 119 P CB 1.305 33.034 31.700 0.049 0.000 0.978 120 R N 1.346 121.905 120.500 0.098 0.000 2.590 120 R HA 0.168 4.509 4.340 0.001 0.000 0.274 120 R C -1.521 174.831 176.300 0.087 0.000 1.061 120 R CA -1.236 54.938 56.100 0.124 0.000 1.081 120 R CB -0.419 29.977 30.300 0.161 0.000 0.984 120 R HN 0.432 nan 8.270 nan 0.000 0.448 121 P HA 0.015 nan 4.420 nan 0.000 0.244 121 P C 0.439 177.746 177.300 0.011 0.000 1.769 121 P CA 0.179 63.305 63.100 0.044 0.000 1.102 121 P CB 0.133 31.860 31.700 0.044 0.000 1.937 122 L N 0.894 122.126 121.223 0.015 0.000 1.989 122 L HA -0.200 4.141 4.340 0.001 0.000 0.211 122 L C 2.636 179.494 176.870 -0.021 0.000 1.071 122 L CA 1.764 56.605 54.840 0.001 0.000 0.749 122 L CB -0.804 41.260 42.059 0.008 0.000 0.890 122 L HN 0.281 nan 8.230 nan 0.000 0.431 123 E N 0.666 120.850 120.200 -0.025 0.000 2.058 123 E HA -0.241 4.110 4.350 0.001 0.000 0.194 123 E C 1.872 178.431 176.600 -0.068 0.000 0.997 123 E CA 1.729 58.105 56.400 -0.040 0.000 0.801 123 E CB -0.043 29.636 29.700 -0.035 0.000 0.746 123 E HN 0.567 nan 8.360 nan 0.000 0.450 124 N N 0.087 118.727 118.700 -0.100 0.000 2.120 124 N HA -0.133 4.607 4.740 0.001 0.000 0.188 124 N C 2.075 177.513 175.510 -0.120 0.000 1.024 124 N CA 0.882 53.835 53.050 -0.163 0.000 0.852 124 N CB -0.061 38.259 38.487 -0.278 0.000 1.003 124 N HN 0.149 nan 8.380 nan 0.000 0.424 125 L N 0.718 121.890 121.223 -0.084 0.000 2.191 125 L HA -0.133 4.208 4.340 0.001 0.000 0.212 125 L C 2.391 179.222 176.870 -0.065 0.000 1.103 125 L CA 1.090 55.886 54.840 -0.073 0.000 0.769 125 L CB -0.221 41.808 42.059 -0.050 0.000 0.908 125 L HN 0.302 nan 8.230 nan 0.000 0.438 126 E N 0.181 120.349 120.200 -0.054 0.000 2.127 126 E HA -0.091 4.260 4.350 0.001 0.000 0.191 126 E C 1.876 178.450 176.600 -0.043 0.000 0.964 126 E CA 0.409 56.783 56.400 -0.045 0.000 0.832 126 E CB 0.367 30.046 29.700 -0.035 0.000 0.790 126 E HN 0.334 nan 8.360 nan 0.000 0.465 127 K N -0.176 120.196 120.400 -0.048 0.000 2.352 127 K HA 0.189 4.510 4.320 0.001 0.000 0.194 127 K C 0.449 177.023 176.600 -0.044 0.000 1.038 127 K CA 0.422 56.684 56.287 -0.042 0.000 1.023 127 K CB 1.228 33.704 32.500 -0.040 0.000 0.840 127 K HN 0.228 nan 8.250 nan 0.000 0.519 128 G N 1.423 110.186 108.800 -0.061 0.000 2.781 128 G HA2 -0.203 3.758 3.960 0.001 0.000 0.683 128 G HA3 -0.203 3.758 3.960 0.001 0.000 0.683 128 G C -0.410 174.443 174.900 -0.078 0.000 1.390 128 G CA -0.422 44.645 45.100 -0.055 0.000 0.850 128 G HN 0.218 nan 8.290 nan 0.000 0.557 129 V N -3.234 116.642 119.914 -0.063 0.000 3.158 129 V HA 0.956 5.076 4.120 0.001 0.000 0.311 129 V C -0.001 176.099 176.094 0.009 0.000 1.181 129 V CA -1.239 61.026 62.300 -0.058 0.000 1.054 129 V CB 1.986 33.730 31.823 -0.133 0.000 1.085 129 V HN 1.001 nan 8.190 nan 0.000 0.446 130 K N 1.063 121.480 120.400 0.028 0.000 2.138 130 K HA 0.861 5.182 4.320 0.001 0.000 0.263 130 K C -0.335 176.293 176.600 0.048 0.000 0.965 130 K CA -0.140 56.161 56.287 0.023 0.000 0.868 130 K CB 1.941 34.446 32.500 0.009 0.000 1.083 130 K HN 1.124 nan 8.250 nan 0.000 0.443 131 A N 1.243 124.062 122.820 -0.003 0.000 2.437 131 A HA 0.752 5.073 4.320 0.001 0.000 0.292 131 A C -0.884 176.638 177.584 -0.104 0.000 1.173 131 A CA -0.615 51.410 52.037 -0.021 0.000 0.785 131 A CB 2.088 21.069 19.000 -0.032 0.000 1.351 131 A HN 0.551 nan 8.150 nan 0.000 0.431 132 T N -0.377 114.115 114.554 -0.103 0.000 2.933 132 T HA 0.587 4.938 4.350 0.001 0.000 0.305 132 T C -1.621 173.050 174.700 -0.048 0.000 1.092 132 T CA -0.333 61.704 62.100 -0.105 0.000 1.008 132 T CB 0.231 69.101 68.868 0.002 0.000 1.102 132 T HN 0.345 nan 8.240 nan 0.000 0.469 133 F N 3.273 123.276 119.950 0.089 0.000 2.456 133 F HA 0.589 5.117 4.527 0.002 0.000 0.358 133 F C 0.364 176.261 175.800 0.162 0.000 1.095 133 F CA -0.428 57.666 58.000 0.156 0.000 1.216 133 F CB 1.101 40.178 39.000 0.129 0.000 1.125 133 F HN 0.205 nan 8.300 nan 0.000 0.549 134 V N 2.879 122.989 119.914 0.325 0.000 2.686 134 V HA 0.204 4.325 4.120 0.001 0.000 0.306 134 V C -0.259 175.694 176.094 -0.235 0.000 1.065 134 V CA -1.351 61.002 62.300 0.087 0.000 0.894 134 V CB 1.890 33.740 31.823 0.046 0.000 1.004 134 V HN 0.689 nan 8.190 nan 0.000 0.424 135 E N 2.628 122.630 120.200 -0.330 0.000 2.415 135 E HA -0.007 4.344 4.350 0.001 0.000 0.263 135 E C -0.552 175.866 176.600 -0.303 0.000 0.995 135 E CA -0.205 55.866 56.400 -0.548 0.000 0.915 135 E CB 0.609 30.178 29.700 -0.219 0.000 0.951 135 E HN 0.679 nan 8.360 nan 0.000 0.449 136 D N 4.739 124.960 120.400 -0.299 0.000 2.336 136 D HA 0.056 4.697 4.640 0.001 0.000 0.249 136 D C 0.456 176.709 176.300 -0.079 0.000 1.213 136 D CA -0.127 53.788 54.000 -0.141 0.000 0.870 136 D CB 0.353 41.082 40.800 -0.119 0.000 1.076 136 D HN 0.531 nan 8.370 nan 0.000 0.483 137 I N 0.511 121.055 120.570 -0.042 0.000 3.936 137 I HA 0.324 4.495 4.170 0.001 0.000 0.330 137 I C 0.494 176.630 176.117 0.032 0.000 1.509 137 I CA -0.739 60.555 61.300 -0.009 0.000 1.126 137 I CB 0.213 38.205 38.000 -0.012 0.000 1.115 137 I HN -0.098 nan 8.210 nan 0.000 0.424 138 R N 1.866 122.397 120.500 0.052 0.000 2.652 138 R HA 0.202 4.542 4.340 0.001 0.000 0.271 138 R C -0.026 176.408 176.300 0.223 0.000 1.129 138 R CA -0.598 55.583 56.100 0.135 0.000 1.200 138 R CB 0.331 30.726 30.300 0.158 0.000 1.146 138 R HN 0.443 nan 8.270 nan 0.000 0.581 139 W N 1.250 122.544 121.300 -0.011 0.000 1.902 139 W HA 0.057 4.717 4.660 0.001 0.000 0.360 139 W C -0.160 176.351 176.519 -0.012 0.000 1.414 139 W CA -0.655 56.687 57.345 -0.006 0.000 1.457 139 W CB -0.317 29.147 29.460 0.007 0.000 1.279 139 W HN 0.427 nan 8.180 nan 0.000 0.665 140 L N 2.008 123.131 121.223 -0.167 0.000 2.728 140 L HA 0.226 4.567 4.340 0.001 0.000 0.235 140 L C 1.192 177.714 176.870 -0.581 0.000 1.197 140 L CA 0.103 54.758 54.840 -0.309 0.000 0.992 140 L CB -0.509 41.454 42.059 -0.160 0.000 1.263 140 L HN 0.229 nan 8.230 nan 0.000 0.484 141 R N -0.937 118.841 120.500 -1.204 0.000 2.834 141 R HA 0.217 4.557 4.340 0.001 0.000 0.362 141 R C 0.550 176.402 176.300 -0.746 0.000 1.147 141 R CA -0.123 55.326 56.100 -1.085 0.000 1.125 141 R CB 0.009 29.409 30.300 -1.499 0.000 1.361 141 R HN 0.178 nan 8.270 nan 0.000 0.598 142 C N 1.072 120.130 119.300 -0.404 0.000 2.466 142 C HA -0.067 4.394 4.460 0.001 0.000 0.283 142 C C 1.949 176.903 174.990 -0.060 0.000 1.472 142 C CA 0.719 59.682 59.018 -0.091 0.000 1.765 142 C CB -0.645 27.058 27.740 -0.061 0.000 1.724 142 C HN 0.571 nan 8.230 nan 0.000 0.560 143 D N 0.563 120.892 120.400 -0.119 0.000 2.347 143 D HA -0.027 4.613 4.640 0.001 0.000 0.215 143 D C 0.565 176.841 176.300 -0.040 0.000 0.976 143 D CA 0.610 54.563 54.000 -0.078 0.000 0.884 143 D CB -0.032 40.713 40.800 -0.091 0.000 0.915 143 D HN 0.418 nan 8.370 nan 0.000 0.526 144 I N 0.895 121.464 120.570 -0.002 0.000 2.353 144 I HA 0.122 4.293 4.170 0.001 0.000 0.293 144 I C 0.637 176.819 176.117 0.109 0.000 0.992 144 I CA -0.741 60.599 61.300 0.067 0.000 1.268 144 I CB 1.684 39.780 38.000 0.160 0.000 1.387 144 I HN -0.291 nan 8.210 nan 0.000 0.478 145 K N 6.051 126.460 120.400 0.015 0.000 2.222 145 K HA 0.181 4.501 4.320 0.001 0.000 0.243 145 K C 0.067 176.683 176.600 0.027 0.000 1.160 145 K CA -0.220 56.028 56.287 -0.065 0.000 1.090 145 K CB 0.238 32.559 32.500 -0.298 0.000 1.694 145 K HN 0.779 nan 8.250 nan 0.000 0.361 146 S N 1.425 117.241 115.700 0.194 0.000 2.730 146 S HA 0.273 4.744 4.470 0.001 0.000 0.284 146 S C 1.023 175.786 174.600 0.271 0.000 1.153 146 S CA -0.894 57.437 58.200 0.218 0.000 0.995 146 S CB 0.860 64.166 63.200 0.176 0.000 1.058 146 S HN 0.482 nan 8.310 nan 0.000 0.552 147 L N 0.398 121.723 121.223 0.170 0.000 2.610 147 L HA 0.161 4.501 4.340 0.001 0.000 0.232 147 L C 0.863 177.727 176.870 -0.010 0.000 1.149 147 L CA 0.218 55.110 54.840 0.086 0.000 0.872 147 L CB -0.779 41.322 42.059 0.070 0.000 0.992 147 L HN 0.654 nan 8.230 nan 0.000 0.447 148 N N 1.365 120.019 118.700 -0.077 0.000 2.671 148 N HA 0.127 4.868 4.740 0.001 0.000 0.274 148 N C 0.287 175.717 175.510 -0.134 0.000 1.188 148 N CA -0.031 52.901 53.050 -0.197 0.000 1.065 148 N CB 0.467 38.665 38.487 -0.481 0.000 1.415 148 N HN 0.327 nan 8.380 nan 0.000 0.511 149 L N 1.964 123.143 121.223 -0.074 0.000 3.014 149 L HA 0.107 4.447 4.340 0.001 0.000 0.263 149 L C 1.620 178.461 176.870 -0.050 0.000 1.207 149 L CA -0.115 54.704 54.840 -0.036 0.000 1.017 149 L CB 0.260 42.307 42.059 -0.018 0.000 1.360 149 L HN 0.377 nan 8.230 nan 0.000 0.560 150 L N 0.786 121.967 121.223 -0.070 0.000 2.083 150 L HA -0.040 4.301 4.340 0.001 0.000 0.209 150 L C 2.264 179.107 176.870 -0.045 0.000 1.083 150 L CA 2.124 56.927 54.840 -0.062 0.000 0.752 150 L CB -0.806 41.211 42.059 -0.070 0.000 0.899 150 L HN 0.238 nan 8.230 nan 0.000 0.433 151 G N -1.269 107.510 108.800 -0.035 0.000 2.418 151 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 151 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 151 G C 1.597 176.487 174.900 -0.016 0.000 1.158 151 G CA 0.764 45.854 45.100 -0.017 0.000 0.771 151 G HN 0.603 nan 8.290 nan 0.000 0.545 152 A N 0.373 123.186 122.820 -0.011 0.000 1.930 152 A HA 0.096 4.416 4.320 0.001 0.000 0.217 152 A C 2.669 180.230 177.584 -0.038 0.000 1.175 152 A CA 2.098 54.127 52.037 -0.012 0.000 0.627 152 A CB -0.731 18.273 19.000 0.008 0.000 0.815 152 A HN 0.935 nan 8.150 nan 0.000 0.443 153 V N -0.824 119.060 119.914 -0.049 0.000 2.515 153 V HA -0.138 3.983 4.120 0.001 0.000 0.250 153 V C 2.106 178.160 176.094 -0.066 0.000 1.058 153 V CA 2.002 64.260 62.300 -0.071 0.000 1.064 153 V CB -0.583 31.195 31.823 -0.076 0.000 0.675 153 V HN 0.474 nan 8.190 nan 0.000 0.461 154 L N 0.464 121.658 121.223 -0.048 0.000 2.109 154 L HA 0.041 4.382 4.340 0.001 0.000 0.207 154 L C 2.992 179.845 176.870 -0.029 0.000 1.086 154 L CA 1.447 56.265 54.840 -0.037 0.000 0.760 154 L CB -0.878 41.164 42.059 -0.029 0.000 0.910 154 L HN 0.458 nan 8.230 nan 0.000 0.437 155 A N 0.392 123.196 122.820 -0.027 0.000 1.873 155 A HA -0.232 4.088 4.320 0.001 0.000 0.215 155 A C 2.308 179.882 177.584 -0.017 0.000 1.186 155 A CA 1.847 53.875 52.037 -0.015 0.000 0.616 155 A CB -0.381 18.612 19.000 -0.012 0.000 0.823 155 A HN 0.220 nan 8.150 nan 0.000 0.442 156 K N -0.360 120.011 120.400 -0.049 0.000 2.103 156 K HA -0.221 4.099 4.320 0.001 0.000 0.207 156 K C 2.192 178.730 176.600 -0.104 0.000 1.048 156 K CA 1.981 58.215 56.287 -0.088 0.000 0.930 156 K CB -0.259 32.142 32.500 -0.166 0.000 0.716 156 K HN 0.418 nan 8.250 nan 0.000 0.444 157 Q N 0.948 120.689 119.800 -0.098 0.000 2.079 157 Q HA -0.155 4.186 4.340 0.001 0.000 0.200 157 Q C 1.874 177.884 176.000 0.018 0.000 0.974 157 Q CA 2.085 57.849 55.803 -0.064 0.000 0.840 157 Q CB -0.193 28.511 28.738 -0.057 0.000 0.898 157 Q HN 0.534 nan 8.270 nan 0.000 0.430 158 E N -0.905 119.305 120.200 0.017 0.000 2.077 158 E HA -0.211 4.140 4.350 0.001 0.000 0.193 158 E C 1.748 178.386 176.600 0.063 0.000 0.989 158 E CA 1.133 57.555 56.400 0.036 0.000 0.800 158 E CB -0.263 29.454 29.700 0.029 0.000 0.746 158 E HN 0.461 nan 8.360 nan 0.000 0.452 159 A N 0.637 123.504 122.820 0.078 0.000 1.877 159 A HA -0.224 4.096 4.320 0.001 0.000 0.216 159 A C 1.966 179.636 177.584 0.143 0.000 1.186 159 A CA 1.715 53.813 52.037 0.103 0.000 0.620 159 A CB -0.980 18.087 19.000 0.111 0.000 0.822 159 A HN 0.435 nan 8.150 nan 0.000 0.443 160 H N -0.626 118.440 119.070 -0.007 0.000 2.387 160 H HA -0.094 4.463 4.556 0.002 0.000 0.299 160 H C 1.955 177.289 175.328 0.011 0.000 1.090 160 H CA 1.452 57.502 56.048 0.003 0.000 1.332 160 H CB 0.096 29.854 29.762 -0.007 0.000 1.386 160 H HN 0.661 nan 8.280 nan 0.000 0.516 161 E N 0.791 121.067 120.200 0.126 0.000 2.204 161 E HA -0.108 4.243 4.350 0.001 0.000 0.194 161 E C 1.623 178.250 176.600 0.045 0.000 0.989 161 E CA 0.603 57.044 56.400 0.069 0.000 0.824 161 E CB 0.105 29.837 29.700 0.053 0.000 0.756 161 E HN 0.418 nan 8.360 nan 0.000 0.477 162 K N -0.604 119.823 120.400 0.045 0.000 2.444 162 K HA 0.071 4.392 4.320 0.001 0.000 0.193 162 K C 0.966 177.575 176.600 0.016 0.000 1.024 162 K CA 0.467 56.773 56.287 0.030 0.000 1.077 162 K CB 0.793 33.313 32.500 0.034 0.000 0.833 162 K HN 0.211 nan 8.250 nan 0.000 0.517 163 G N 1.131 109.934 108.800 0.005 0.000 2.157 163 G HA2 -0.252 3.709 3.960 0.001 0.000 0.248 163 G HA3 -0.252 3.709 3.960 0.001 0.000 0.248 163 G C 0.235 175.120 174.900 -0.026 0.000 0.979 163 G CA -0.157 44.931 45.100 -0.018 0.000 0.650 163 G HN 0.307 nan 8.290 nan 0.000 0.529 164 C N -0.831 118.462 119.300 -0.012 0.000 2.382 164 C HA 0.629 5.089 4.460 0.001 0.000 0.363 164 C C 1.538 176.534 174.990 0.011 0.000 1.213 164 C CA 0.155 59.184 59.018 0.017 0.000 2.363 164 C CB 0.893 28.652 27.740 0.032 0.000 2.397 164 C HN 0.406 nan 8.230 nan 0.000 0.573 165 Y N 0.693 120.960 120.300 -0.055 0.000 2.301 165 Y HA 0.178 4.729 4.550 0.001 0.000 0.295 165 Y C 0.992 176.942 175.900 0.084 0.000 1.119 165 Y CA 1.441 59.520 58.100 -0.034 0.000 1.162 165 Y CB 0.145 38.599 38.460 -0.010 0.000 1.046 165 Y HN 0.759 nan 8.280 nan 0.000 0.538 166 E N 0.405 120.648 120.200 0.071 0.000 2.343 166 E HA 0.632 4.982 4.350 0.001 0.000 0.270 166 E C -1.605 175.019 176.600 0.039 0.000 0.895 166 E CA -0.903 55.496 56.400 -0.001 0.000 0.767 166 E CB 1.844 31.588 29.700 0.074 0.000 1.248 166 E HN 0.210 nan 8.360 nan 0.000 0.440 167 A N 4.486 127.323 122.820 0.028 0.000 2.260 167 A HA 0.586 4.906 4.320 0.001 0.000 0.314 167 A C -0.519 177.102 177.584 0.061 0.000 1.257 167 A CA -0.602 51.461 52.037 0.043 0.000 0.871 167 A CB 0.104 19.125 19.000 0.036 0.000 1.166 167 A HN 0.616 nan 8.150 nan 0.000 0.522 168 I N 4.088 124.712 120.570 0.091 0.000 2.304 168 I HA 0.183 4.354 4.170 0.001 0.000 0.291 168 I C -0.390 175.875 176.117 0.248 0.000 1.018 168 I CA -0.109 61.284 61.300 0.155 0.000 1.260 168 I CB 0.870 38.959 38.000 0.148 0.000 1.390 168 I HN 0.521 nan 8.210 nan 0.000 0.475 169 L N 7.156 128.457 121.223 0.130 0.000 2.350 169 L HA 0.390 4.731 4.340 0.001 0.000 0.275 169 L C -0.396 176.515 176.870 0.069 0.000 1.099 169 L CA -0.608 54.257 54.840 0.042 0.000 0.808 169 L CB 0.601 42.642 42.059 -0.030 0.000 1.149 169 L HN 0.646 nan 8.230 nan 0.000 0.442 170 H N 0.097 119.169 119.070 0.003 0.000 2.759 170 H HA 0.540 5.097 4.556 0.001 0.000 0.354 170 H C -1.047 174.251 175.328 -0.050 0.000 1.074 170 H CA -1.027 54.990 56.048 -0.052 0.000 1.226 170 H CB 1.161 30.854 29.762 -0.115 0.000 1.648 170 H HN 0.433 nan 8.280 nan 0.000 0.529 171 R N 3.110 123.619 120.500 0.015 0.000 2.239 171 R HA 0.186 4.526 4.340 0.001 0.000 0.332 171 R C -0.522 175.803 176.300 0.042 0.000 0.988 171 R CA -0.201 55.895 56.100 -0.006 0.000 0.859 171 R CB -0.006 30.277 30.300 -0.027 0.000 1.148 171 R HN 1.128 nan 8.270 nan 0.000 0.482 172 N N 4.033 122.772 118.700 0.065 0.000 2.727 172 N HA -0.303 4.438 4.740 0.001 0.000 0.251 172 N C -0.462 175.078 175.510 0.050 0.000 1.040 172 N CA 1.187 54.270 53.050 0.055 0.000 0.712 172 N CB -1.301 37.201 38.487 0.024 0.000 0.912 172 N HN 1.100 nan 8.380 nan 0.000 0.545 173 N N -2.220 116.529 118.700 0.082 0.000 2.900 173 N HA -0.191 4.549 4.740 0.001 0.000 0.240 173 N C -1.203 174.277 175.510 -0.049 0.000 0.953 173 N CA 1.688 54.715 53.050 -0.038 0.000 0.950 173 N CB -0.967 37.499 38.487 -0.034 0.000 1.102 173 N HN 0.629 nan 8.380 nan 0.000 0.593 174 T N 1.024 115.582 114.554 0.007 0.000 2.749 174 T HA 0.390 4.740 4.350 0.001 0.000 0.287 174 T C 0.317 175.007 174.700 -0.015 0.000 0.970 174 T CA -0.425 61.665 62.100 -0.017 0.000 0.980 174 T CB 2.187 71.055 68.868 -0.000 0.000 0.924 174 T HN 0.006 nan 8.240 nan 0.000 0.456 175 V N 5.108 124.964 119.914 -0.097 0.000 2.540 175 V HA 0.070 4.191 4.120 0.001 0.000 0.297 175 V C 1.662 177.652 176.094 -0.172 0.000 1.024 175 V CA 0.646 62.878 62.300 -0.114 0.000 1.105 175 V CB 0.347 32.049 31.823 -0.202 0.000 0.938 175 V HN 1.161 nan 8.190 nan 0.000 0.482 176 T N 2.431 116.895 114.554 -0.150 0.000 3.252 176 T HA 0.292 4.642 4.350 0.001 0.000 0.233 176 T C 0.326 174.859 174.700 -0.278 0.000 0.975 176 T CA 0.405 62.309 62.100 -0.326 0.000 1.318 176 T CB 0.283 68.967 68.868 -0.306 0.000 1.014 176 T HN 0.789 nan 8.240 nan 0.000 0.418 177 E N -0.253 119.856 120.200 -0.151 0.000 2.425 177 E HA 0.578 4.928 4.350 0.001 0.000 0.272 177 E C -0.642 175.951 176.600 -0.012 0.000 1.061 177 E CA -1.356 54.993 56.400 -0.085 0.000 0.877 177 E CB 0.631 30.274 29.700 -0.094 0.000 1.590 177 E HN 0.432 nan 8.360 nan 0.000 0.462 178 G N -0.306 108.508 108.800 0.023 0.000 2.502 178 G HA2 0.329 4.290 3.960 0.001 0.000 0.305 178 G HA3 0.329 4.290 3.960 0.001 0.000 0.305 178 G C 0.790 175.706 174.900 0.026 0.000 1.190 178 G CA -0.110 45.015 45.100 0.042 0.000 0.933 178 G HN 0.577 nan 8.290 nan 0.000 0.503 179 S N -1.192 114.519 115.700 0.018 0.000 2.420 179 S HA -0.138 4.332 4.470 0.001 0.000 0.237 179 S C 1.464 176.074 174.600 0.017 0.000 1.023 179 S CA 1.618 59.822 58.200 0.007 0.000 0.991 179 S CB -0.187 63.005 63.200 -0.014 0.000 0.792 179 S HN 1.447 nan 8.310 nan 0.000 0.488 180 S N -0.293 115.421 115.700 0.023 0.000 2.949 180 S HA 0.550 5.021 4.470 0.001 0.000 0.246 180 S C -0.271 174.372 174.600 0.071 0.000 0.899 180 S CA -0.078 58.150 58.200 0.046 0.000 1.091 180 S CB -0.009 63.209 63.200 0.031 0.000 1.199 180 S HN 0.923 nan 8.310 nan 0.000 0.507 181 S N 0.350 116.097 115.700 0.079 0.000 2.611 181 S HA 0.605 5.075 4.470 0.001 0.000 0.268 181 S C -1.471 173.192 174.600 0.105 0.000 1.156 181 S CA -0.962 57.309 58.200 0.118 0.000 0.817 181 S CB 0.448 63.741 63.200 0.155 0.000 1.122 181 S HN 0.341 nan 8.310 nan 0.000 0.466 182 N N -0.509 118.281 118.700 0.150 0.000 2.466 182 N HA 0.685 5.426 4.740 0.001 0.000 0.294 182 N C -1.336 174.257 175.510 0.138 0.000 1.129 182 N CA -0.707 52.400 53.050 0.095 0.000 0.931 182 N CB 1.674 40.223 38.487 0.104 0.000 1.193 182 N HN 0.525 nan 8.380 nan 0.000 0.500 183 V N 2.251 122.161 119.914 -0.006 0.000 2.459 183 V HA 0.504 4.624 4.120 0.001 0.000 0.295 183 V C -0.906 175.143 176.094 -0.075 0.000 1.029 183 V CA -0.539 61.794 62.300 0.055 0.000 0.874 183 V CB 0.494 32.367 31.823 0.083 0.000 0.985 183 V HN 0.499 nan 8.190 nan 0.000 0.438 184 F N 1.718 121.563 119.950 -0.174 0.000 2.546 184 F HA 0.858 5.385 4.527 0.001 0.000 0.320 184 F C 0.666 176.297 175.800 -0.281 0.000 1.076 184 F CA -0.508 57.309 58.000 -0.306 0.000 0.928 184 F CB 2.451 40.871 39.000 -0.967 0.000 1.189 184 F HN 0.608 nan 8.300 nan 0.000 0.465 185 G N 1.984 110.795 108.800 0.018 0.000 2.571 185 G HA2 0.766 4.727 3.960 0.001 0.000 0.304 185 G HA3 0.766 4.727 3.960 0.001 0.000 0.304 185 G C -1.732 173.155 174.900 -0.022 0.000 1.314 185 G CA -0.670 44.339 45.100 -0.152 0.000 0.975 185 G HN 0.538 nan 8.290 nan 0.000 0.485 186 I N 1.175 121.750 120.570 0.008 0.000 2.498 186 I HA 0.494 4.665 4.170 0.001 0.000 0.290 186 I C -0.713 175.435 176.117 0.051 0.000 1.032 186 I CA -0.890 60.435 61.300 0.043 0.000 1.073 186 I CB 2.509 40.556 38.000 0.077 0.000 1.251 186 I HN 0.046 nan 8.210 nan 0.000 0.426 187 K N 4.928 125.377 120.400 0.081 0.000 2.565 187 K HA 0.233 4.553 4.320 0.001 0.000 0.249 187 K C -1.187 175.441 176.600 0.048 0.000 0.958 187 K CA -0.418 55.920 56.287 0.086 0.000 0.806 187 K CB 1.561 34.127 32.500 0.111 0.000 1.194 187 K HN 0.639 nan 8.250 nan 0.000 0.434 188 D N 2.371 122.787 120.400 0.026 0.000 2.723 188 D HA -0.180 4.461 4.640 0.001 0.000 0.236 188 D C 0.639 176.883 176.300 -0.093 0.000 1.138 188 D CA 1.750 55.755 54.000 0.008 0.000 0.676 188 D CB -1.125 39.688 40.800 0.023 0.000 1.069 188 D HN 1.035 nan 8.370 nan 0.000 0.430 189 G N -0.681 107.986 108.800 -0.223 0.000 2.168 189 G HA2 -0.326 3.634 3.960 0.001 0.000 0.257 189 G HA3 -0.326 3.634 3.960 0.001 0.000 0.257 189 G C 0.364 174.817 174.900 -0.745 0.000 0.997 189 G CA 0.529 45.205 45.100 -0.706 0.000 0.708 189 G HN 0.581 nan 8.290 nan 0.000 0.520 190 I N -0.127 120.157 120.570 -0.477 0.000 2.441 190 I HA 0.528 4.699 4.170 0.001 0.000 0.295 190 I C -0.030 175.768 176.117 -0.531 0.000 0.994 190 I CA -1.216 59.780 61.300 -0.506 0.000 1.144 190 I CB 1.774 39.476 38.000 -0.496 0.000 1.314 190 I HN 0.023 nan 8.210 nan 0.000 0.445 191 L N 7.373 128.320 121.223 -0.460 0.000 2.264 191 L HA 0.419 4.760 4.340 0.001 0.000 0.289 191 L C -1.342 175.358 176.870 -0.283 0.000 1.044 191 L CA 0.110 54.812 54.840 -0.229 0.000 0.807 191 L CB 0.247 42.288 42.059 -0.029 0.000 1.192 191 L HN 0.279 nan 8.230 nan 0.000 0.425 192 Y N 3.116 123.442 120.300 0.043 0.000 2.393 192 Y HA 0.733 5.283 4.550 0.001 0.000 0.341 192 Y C 0.380 176.392 175.900 0.186 0.000 0.988 192 Y CA -0.592 57.555 58.100 0.079 0.000 1.078 192 Y CB 2.305 40.749 38.460 -0.028 0.000 1.203 192 Y HN 0.583 nan 8.280 nan 0.000 0.453 193 T N 1.729 116.462 114.554 0.299 0.000 2.942 193 T HA 0.133 4.484 4.350 0.001 0.000 0.327 193 T C -1.658 173.038 174.700 -0.007 0.000 1.360 193 T CA -0.692 61.421 62.100 0.022 0.000 1.055 193 T CB 0.575 69.125 68.868 -0.530 0.000 1.261 193 T HN 0.727 nan 8.240 nan 0.000 0.485 194 H N 4.851 123.787 119.070 -0.224 0.000 3.001 194 H HA 0.203 4.760 4.556 0.001 0.000 0.334 194 H C -2.153 173.093 175.328 -0.137 0.000 1.034 194 H CA -0.655 55.271 56.048 -0.203 0.000 1.420 194 H CB 1.057 30.661 29.762 -0.263 0.000 1.405 194 H HN 0.352 nan 8.280 nan 0.000 0.593 195 P HA 0.028 nan 4.420 nan 0.000 0.270 195 P C -0.941 176.432 177.300 0.121 0.000 1.223 195 P CA -0.448 62.651 63.100 -0.002 0.000 0.785 195 P CB 0.476 32.121 31.700 -0.091 0.000 0.923 196 A N 2.385 125.232 122.820 0.044 0.000 2.906 196 A HA 0.194 4.515 4.320 0.001 0.000 0.289 196 A C 0.647 178.240 177.584 0.015 0.000 1.675 196 A CA -0.290 51.763 52.037 0.026 0.000 1.372 196 A CB -1.657 17.345 19.000 0.004 0.000 1.091 196 A HN 0.674 nan 8.150 nan 0.000 0.579 197 N N 0.498 119.219 118.700 0.034 0.000 3.061 197 N HA 0.145 4.885 4.740 0.001 0.000 0.346 197 N C 0.698 176.185 175.510 -0.038 0.000 1.392 197 N CA -0.448 52.604 53.050 0.004 0.000 0.762 197 N CB -0.026 38.476 38.487 0.026 0.000 1.367 197 N HN 0.215 nan 8.380 nan 0.000 0.607 198 N N -0.610 118.052 118.700 -0.063 0.000 2.573 198 N HA -0.099 4.641 4.740 0.001 0.000 0.187 198 N C 0.498 175.923 175.510 -0.142 0.000 1.107 198 N CA 0.760 53.736 53.050 -0.123 0.000 0.918 198 N CB -0.249 38.150 38.487 -0.148 0.000 0.966 198 N HN 0.442 nan 8.380 nan 0.000 0.448 199 M N 0.600 120.137 119.600 -0.106 0.000 2.506 199 M HA 0.265 4.746 4.480 0.001 0.000 0.260 199 M C 1.148 177.309 176.300 -0.231 0.000 1.104 199 M CA 0.366 55.569 55.300 -0.161 0.000 1.112 199 M CB -0.319 32.191 32.600 -0.149 0.000 1.401 199 M HN 0.259 nan 8.290 nan 0.000 0.473 200 I N -3.631 116.821 120.570 -0.196 0.000 3.279 200 I HA 0.479 4.649 4.170 0.001 0.000 0.315 200 I C -1.180 174.880 176.117 -0.095 0.000 1.187 200 I CA -1.182 60.013 61.300 -0.174 0.000 0.953 200 I CB 2.387 40.248 38.000 -0.232 0.000 1.279 200 I HN -0.206 nan 8.210 nan 0.000 0.465 201 L N 2.532 123.716 121.223 -0.066 0.000 2.289 201 L HA 0.411 4.752 4.340 0.001 0.000 0.285 201 L C 0.059 176.907 176.870 -0.037 0.000 1.049 201 L CA -0.610 54.204 54.840 -0.043 0.000 0.804 201 L CB 1.349 43.393 42.059 -0.025 0.000 1.195 201 L HN 0.741 nan 8.230 nan 0.000 0.428 202 K N 4.202 124.580 120.400 -0.036 0.000 2.110 202 K HA 0.191 4.512 4.320 0.001 0.000 0.260 202 K C 0.299 176.888 176.600 -0.018 0.000 1.126 202 K CA -0.281 55.993 56.287 -0.021 0.000 1.005 202 K CB 0.192 32.678 32.500 -0.024 0.000 1.336 202 K HN 0.806 nan 8.250 nan 0.000 0.369 203 G N 3.181 111.989 108.800 0.014 0.000 2.554 203 G HA2 -0.012 3.949 3.960 0.001 0.000 0.238 203 G HA3 -0.012 3.949 3.960 0.001 0.000 0.238 203 G C 1.028 175.941 174.900 0.022 0.000 1.259 203 G CA -0.687 44.432 45.100 0.031 0.000 0.843 203 G HN 0.521 nan 8.290 nan 0.000 0.582 204 I N 1.376 121.923 120.570 -0.038 0.000 2.286 204 I HA -0.098 4.072 4.170 0.001 0.000 0.245 204 I C 2.876 179.038 176.117 0.074 0.000 1.104 204 I CA 1.282 62.528 61.300 -0.090 0.000 1.397 204 I CB -1.479 36.295 38.000 -0.377 0.000 1.072 204 I HN 0.461 nan 8.210 nan 0.000 0.417 205 T N 0.949 115.609 114.554 0.176 0.000 2.788 205 T HA -0.198 4.153 4.350 0.001 0.000 0.268 205 T C 2.028 176.887 174.700 0.266 0.000 1.044 205 T CA 1.284 63.555 62.100 0.284 0.000 1.139 205 T CB -0.282 68.753 68.868 0.278 0.000 0.867 205 T HN 0.294 nan 8.240 nan 0.000 0.454 206 R N 1.235 121.907 120.500 0.286 0.000 2.080 206 R HA -0.175 4.166 4.340 0.001 0.000 0.236 206 R C 1.812 178.319 176.300 0.345 0.000 1.137 206 R CA 2.130 58.492 56.100 0.437 0.000 0.943 206 R CB -0.391 30.110 30.300 0.335 0.000 0.846 206 R HN 0.261 nan 8.270 nan 0.000 0.431 207 D N -0.043 120.479 120.400 0.204 0.000 2.144 207 D HA -0.119 4.522 4.640 0.001 0.000 0.199 207 D C 1.992 178.383 176.300 0.151 0.000 0.984 207 D CA 1.141 55.229 54.000 0.147 0.000 0.834 207 D CB -0.154 40.687 40.800 0.069 0.000 0.955 207 D HN 0.130 nan 8.370 nan 0.000 0.465 208 V N 0.728 120.745 119.914 0.173 0.000 2.343 208 V HA -0.187 3.933 4.120 0.001 0.000 0.247 208 V C 2.608 178.837 176.094 0.224 0.000 1.051 208 V CA 0.971 63.396 62.300 0.208 0.000 1.036 208 V CB -0.351 31.664 31.823 0.320 0.000 0.654 208 V HN 0.065 nan 8.190 nan 0.000 0.451 209 V N -0.274 119.763 119.914 0.204 0.000 2.626 209 V HA -0.194 3.926 4.120 0.001 0.000 0.252 209 V C 2.048 178.206 176.094 0.108 0.000 1.067 209 V CA 1.796 64.152 62.300 0.094 0.000 1.081 209 V CB -0.461 31.284 31.823 -0.131 0.000 0.686 209 V HN 0.473 nan 8.190 nan 0.000 0.468 210 I N 0.122 120.794 120.570 0.171 0.000 2.617 210 I HA -0.073 4.098 4.170 0.001 0.000 0.256 210 I C 2.514 178.701 176.117 0.117 0.000 1.167 210 I CA 0.997 62.398 61.300 0.168 0.000 1.469 210 I CB -0.350 37.769 38.000 0.198 0.000 1.098 210 I HN 0.269 nan 8.210 nan 0.000 0.436 211 A N -0.056 122.832 122.820 0.113 0.000 1.897 211 A HA -0.169 4.151 4.320 0.001 0.000 0.215 211 A C 2.379 180.017 177.584 0.089 0.000 1.181 211 A CA 1.242 53.332 52.037 0.089 0.000 0.620 211 A CB -1.015 18.035 19.000 0.084 0.000 0.821 211 A HN 0.495 nan 8.150 nan 0.000 0.443 212 C N -0.826 118.539 119.300 0.109 0.000 2.425 212 C HA 0.090 4.551 4.460 0.001 0.000 0.277 212 C C 3.263 178.312 174.990 0.098 0.000 1.280 212 C CA 0.687 59.769 59.018 0.106 0.000 1.744 212 C CB -1.280 26.539 27.740 0.132 0.000 1.989 212 C HN 0.691 nan 8.230 nan 0.000 0.491 213 A N 1.452 124.329 122.820 0.096 0.000 1.873 213 A HA -0.157 4.164 4.320 0.001 0.000 0.215 213 A C 1.941 179.569 177.584 0.073 0.000 1.186 213 A CA 1.736 53.827 52.037 0.090 0.000 0.616 213 A CB -0.580 18.464 19.000 0.073 0.000 0.823 213 A HN 0.632 nan 8.150 nan 0.000 0.442 214 N N 0.112 118.849 118.700 0.062 0.000 2.223 214 N HA -0.135 4.605 4.740 0.001 0.000 0.185 214 N C 1.550 177.092 175.510 0.053 0.000 1.016 214 N CA 1.473 54.552 53.050 0.048 0.000 0.863 214 N CB -0.375 38.138 38.487 0.043 0.000 0.983 214 N HN 0.672 nan 8.380 nan 0.000 0.429 215 E N 0.478 120.714 120.200 0.061 0.000 2.204 215 E HA -0.063 4.288 4.350 0.001 0.000 0.194 215 E C 1.421 178.061 176.600 0.066 0.000 0.989 215 E CA 0.597 57.031 56.400 0.056 0.000 0.824 215 E CB -0.011 29.721 29.700 0.054 0.000 0.756 215 E HN 0.546 nan 8.360 nan 0.000 0.477 216 I N -2.170 118.455 120.570 0.092 0.000 3.884 216 I HA 0.253 4.424 4.170 0.001 0.000 0.330 216 I C -0.715 175.494 176.117 0.153 0.000 1.451 216 I CA -0.322 61.051 61.300 0.121 0.000 1.165 216 I CB -0.339 37.757 38.000 0.160 0.000 1.097 216 I HN -0.115 nan 8.210 nan 0.000 0.404 217 N N 1.817 120.579 118.700 0.104 0.000 2.740 217 N HA -0.211 4.529 4.740 0.001 0.000 0.248 217 N C -0.177 175.381 175.510 0.080 0.000 1.062 217 N CA 0.832 53.934 53.050 0.087 0.000 0.704 217 N CB -0.881 37.662 38.487 0.092 0.000 0.968 217 N HN 0.661 nan 8.380 nan 0.000 0.547 218 M N 1.253 120.879 119.600 0.042 0.000 2.167 218 M HA 0.384 4.864 4.480 0.001 0.000 0.333 218 M C -2.370 173.858 176.300 -0.119 0.000 1.030 218 M CA -1.858 53.385 55.300 -0.095 0.000 0.963 218 M CB 1.285 33.821 32.600 -0.106 0.000 1.589 218 M HN -0.139 nan 8.290 nan 0.000 0.431 219 P HA 0.119 nan 4.420 nan 0.000 0.267 219 P C -1.256 175.934 177.300 -0.184 0.000 1.205 219 P CA -0.195 62.815 63.100 -0.149 0.000 0.765 219 P CB 0.776 32.380 31.700 -0.159 0.000 0.828 220 V N 5.150 124.993 119.914 -0.119 0.000 2.448 220 V HA 0.330 4.451 4.120 0.001 0.000 0.295 220 V C 0.216 176.252 176.094 -0.096 0.000 1.025 220 V CA -0.483 61.757 62.300 -0.101 0.000 0.859 220 V CB 1.901 33.724 31.823 -0.000 0.000 0.988 220 V HN 0.429 nan 8.190 nan 0.000 0.431 221 K N 3.665 123.982 120.400 -0.139 0.000 2.483 221 K HA 0.407 4.727 4.320 0.001 0.000 0.256 221 K C -0.274 176.369 176.600 0.071 0.000 0.961 221 K CA -0.298 55.966 56.287 -0.039 0.000 0.873 221 K CB 2.036 34.512 32.500 -0.040 0.000 1.107 221 K HN 0.667 nan 8.250 nan 0.000 0.432 222 E N 3.168 123.400 120.200 0.053 0.000 2.110 222 E HA 0.146 4.497 4.350 0.001 0.000 0.300 222 E C -0.426 176.189 176.600 0.025 0.000 1.278 222 E CA -0.159 56.266 56.400 0.042 0.000 1.365 222 E CB -0.079 29.627 29.700 0.010 0.000 1.283 222 E HN 0.282 nan 8.360 nan 0.000 0.490 223 I N 2.105 122.734 120.570 0.099 0.000 2.465 223 I HA 0.256 4.427 4.170 0.001 0.000 0.291 223 I C -2.342 173.792 176.117 0.027 0.000 1.014 223 I CA -2.597 58.731 61.300 0.048 0.000 1.093 223 I CB 1.686 39.757 38.000 0.119 0.000 1.267 223 I HN 0.066 nan 8.210 nan 0.000 0.431 224 P HA 0.284 nan 4.420 nan 0.000 0.272 224 P C -1.236 176.030 177.300 -0.056 0.000 1.223 224 P CA -0.064 62.890 63.100 -0.242 0.000 0.784 224 P CB 0.347 31.831 31.700 -0.360 0.000 0.923 225 F N -1.793 118.118 119.950 -0.065 0.000 2.588 225 F HA 0.739 5.266 4.527 0.001 0.000 0.314 225 F C 0.275 176.052 175.800 -0.038 0.000 1.069 225 F CA -1.109 56.841 58.000 -0.084 0.000 0.931 225 F CB 0.545 39.465 39.000 -0.133 0.000 1.260 225 F HN 0.247 nan 8.300 nan 0.000 0.465 226 T N -2.892 111.756 114.554 0.157 0.000 2.824 226 T HA 0.296 4.647 4.350 0.001 0.000 0.277 226 T C 1.230 175.962 174.700 0.052 0.000 0.975 226 T CA 0.196 62.330 62.100 0.055 0.000 0.966 226 T CB 1.134 70.037 68.868 0.058 0.000 1.054 226 T HN 0.950 nan 8.240 nan 0.000 0.533 227 T N -1.388 113.054 114.554 -0.188 0.000 2.788 227 T HA -0.176 4.174 4.350 0.001 0.000 0.268 227 T C 1.603 176.149 174.700 -0.256 0.000 1.044 227 T CA 1.643 63.466 62.100 -0.461 0.000 1.139 227 T CB -1.036 67.123 68.868 -1.181 0.000 0.867 227 T HN 0.797 nan 8.240 nan 0.000 0.454 228 H N 1.357 120.362 119.070 -0.108 0.000 2.389 228 H HA 0.118 4.674 4.556 0.001 0.000 0.299 228 H C 2.448 177.780 175.328 0.006 0.000 1.081 228 H CA 1.659 57.683 56.048 -0.039 0.000 1.345 228 H CB -0.110 29.620 29.762 -0.054 0.000 1.393 228 H HN 0.552 nan 8.280 nan 0.000 0.520 229 E N 0.121 120.395 120.200 0.124 0.000 2.158 229 E HA -0.035 4.316 4.350 0.001 0.000 0.191 229 E C 2.326 178.936 176.600 0.017 0.000 0.982 229 E CA 0.536 56.968 56.400 0.052 0.000 0.823 229 E CB 0.054 29.773 29.700 0.032 0.000 0.766 229 E HN 0.495 nan 8.360 nan 0.000 0.468 230 A N 1.237 124.139 122.820 0.136 0.000 1.898 230 A HA -0.127 4.193 4.320 0.001 0.000 0.216 230 A C 2.108 179.756 177.584 0.107 0.000 1.181 230 A CA 0.919 53.046 52.037 0.148 0.000 0.620 230 A CB -0.522 18.735 19.000 0.428 0.000 0.819 230 A HN 0.149 nan 8.150 nan 0.000 0.442 231 L N -1.110 120.200 121.223 0.145 0.000 2.456 231 L HA -0.074 4.266 4.340 0.001 0.000 0.224 231 L C 1.737 178.642 176.870 0.058 0.000 1.148 231 L CA 0.980 55.886 54.840 0.110 0.000 0.825 231 L CB -0.216 41.920 42.059 0.129 0.000 0.937 231 L HN 0.332 nan 8.230 nan 0.000 0.450 232 K N -0.850 119.570 120.400 0.033 0.000 2.372 232 K HA 0.194 4.515 4.320 0.001 0.000 0.200 232 K C 0.399 176.991 176.600 -0.014 0.000 1.022 232 K CA -0.245 56.050 56.287 0.012 0.000 1.125 232 K CB 0.412 32.915 32.500 0.005 0.000 0.855 232 K HN 0.139 nan 8.250 nan 0.000 0.524 233 M N 1.307 120.888 119.600 -0.031 0.000 2.240 233 M HA 0.003 4.483 4.480 0.001 0.000 0.333 233 M C 0.753 177.058 176.300 0.008 0.000 1.110 233 M CA 0.579 55.851 55.300 -0.048 0.000 1.173 233 M CB 0.548 33.089 32.600 -0.098 0.000 1.458 233 M HN -0.009 nan 8.290 nan 0.000 0.458 234 D N 1.211 121.629 120.400 0.030 0.000 2.162 234 D HA 0.012 4.653 4.640 0.001 0.000 0.203 234 D C -0.069 176.283 176.300 0.085 0.000 0.967 234 D CA 1.228 55.267 54.000 0.065 0.000 0.840 234 D CB 0.496 41.351 40.800 0.092 0.000 0.972 234 D HN 0.578 nan 8.370 nan 0.000 0.482 235 E N -0.318 119.938 120.200 0.094 0.000 2.383 235 E HA 0.489 4.840 4.350 0.001 0.000 0.275 235 E C -1.074 175.594 176.600 0.112 0.000 0.918 235 E CA -0.721 55.760 56.400 0.135 0.000 0.764 235 E CB 2.832 32.661 29.700 0.214 0.000 1.252 235 E HN -0.158 nan 8.360 nan 0.000 0.449 236 L N 3.150 124.461 121.223 0.147 0.000 2.445 236 L HA 0.647 4.987 4.340 0.001 0.000 0.262 236 L C -1.741 175.271 176.870 0.237 0.000 0.974 236 L CA -0.695 54.212 54.840 0.111 0.000 0.822 236 L CB 1.646 43.758 42.059 0.087 0.000 1.339 236 L HN 0.727 nan 8.230 nan 0.000 0.409 237 F N 2.386 122.435 119.950 0.166 0.000 2.703 237 F HA 0.682 5.210 4.527 0.001 0.000 0.308 237 F C -1.197 174.733 175.800 0.218 0.000 1.126 237 F CA -1.218 56.865 58.000 0.139 0.000 0.959 237 F CB 0.794 39.832 39.000 0.063 0.000 1.297 237 F HN 0.197 nan 8.300 nan 0.000 0.441 238 V N -0.110 120.081 119.914 0.461 0.000 2.769 238 V HA 0.986 5.107 4.120 0.001 0.000 0.312 238 V C -0.446 175.901 176.094 0.422 0.000 1.058 238 V CA -0.140 62.394 62.300 0.389 0.000 0.952 238 V CB 1.259 33.251 31.823 0.282 0.000 1.019 238 V HN 1.330 nan 8.190 nan 0.000 0.445 239 T N 0.160 114.945 114.554 0.386 0.000 2.893 239 T HA 0.893 5.243 4.350 0.001 0.000 0.291 239 T C -0.333 174.509 174.700 0.237 0.000 1.028 239 T CA 0.060 62.335 62.100 0.292 0.000 0.995 239 T CB 1.474 70.546 68.868 0.340 0.000 1.051 239 T HN 2.192 nan 8.240 nan 0.000 0.470 240 S N 0.590 116.409 115.700 0.197 0.000 2.597 240 S HA 0.364 4.835 4.470 0.001 0.000 0.274 240 S C 0.781 175.513 174.600 0.220 0.000 1.132 240 S CA -0.413 57.903 58.200 0.194 0.000 0.835 240 S CB 0.759 64.059 63.200 0.168 0.000 1.092 240 S HN 0.645 nan 8.310 nan 0.000 0.457 241 T N 1.730 116.427 114.554 0.239 0.000 2.778 241 T HA -0.107 4.244 4.350 0.001 0.000 0.269 241 T C 1.914 176.757 174.700 0.238 0.000 1.050 241 T CA 2.560 64.832 62.100 0.286 0.000 1.137 241 T CB -0.800 68.210 68.868 0.238 0.000 0.860 241 T HN 0.998 nan 8.240 nan 0.000 0.468 242 T N -1.562 113.093 114.554 0.168 0.000 3.040 242 T HA 0.167 4.518 4.350 0.001 0.000 0.252 242 T C 2.107 176.915 174.700 0.180 0.000 1.064 242 T CA 0.423 62.617 62.100 0.157 0.000 1.110 242 T CB -0.056 68.873 68.868 0.101 0.000 0.921 242 T HN 0.193 nan 8.240 nan 0.000 0.480 243 S N 0.763 116.575 115.700 0.187 0.000 2.528 243 S HA 0.196 4.666 4.470 0.001 0.000 0.219 243 S C 0.732 175.394 174.600 0.103 0.000 0.985 243 S CA 0.191 58.502 58.200 0.185 0.000 0.914 243 S CB -0.127 63.226 63.200 0.256 0.000 0.776 243 S HN 0.692 nan 8.310 nan 0.000 0.526 244 E N 0.203 120.463 120.200 0.100 0.000 3.211 244 E HA -0.264 4.087 4.350 0.001 0.000 0.393 244 E C -0.355 176.120 176.600 -0.208 0.000 1.515 244 E CA 1.589 57.947 56.400 -0.069 0.000 1.385 244 E CB -0.989 28.674 29.700 -0.062 0.000 1.616 244 E HN 0.318 nan 8.360 nan 0.000 0.489 245 I N 1.815 122.175 120.570 -0.351 0.000 2.460 245 I HA 0.203 4.374 4.170 0.001 0.000 0.277 245 I C -0.575 175.425 176.117 -0.194 0.000 1.057 245 I CA -0.189 60.904 61.300 -0.346 0.000 1.179 245 I CB 1.258 38.872 38.000 -0.644 0.000 1.329 245 I HN 0.134 nan 8.210 nan 0.000 0.478 246 T N 6.906 121.450 114.554 -0.016 0.000 2.749 246 T HA 0.326 4.677 4.350 0.001 0.000 0.287 246 T C -2.485 172.270 174.700 0.091 0.000 0.970 246 T CA -1.396 60.708 62.100 0.007 0.000 0.980 246 T CB 1.218 70.103 68.868 0.028 0.000 0.924 246 T HN 0.177 nan 8.240 nan 0.000 0.456 247 P HA 0.256 nan 4.420 nan 0.000 0.276 247 P C -0.839 176.520 177.300 0.098 0.000 1.235 247 P CA -0.436 62.729 63.100 0.108 0.000 0.772 247 P CB 0.581 32.302 31.700 0.035 0.000 0.871 248 V N 5.462 125.463 119.914 0.144 0.000 2.350 248 V HA 0.133 4.253 4.120 0.001 0.000 0.276 248 V C 1.284 177.419 176.094 0.069 0.000 1.028 248 V CA -0.079 62.279 62.300 0.097 0.000 0.860 248 V CB 0.735 32.622 31.823 0.107 0.000 0.990 248 V HN 0.466 nan 8.190 nan 0.000 0.453 249 I N 1.525 122.118 120.570 0.037 0.000 4.018 249 I HA 0.513 4.684 4.170 0.001 0.000 0.337 249 I C 0.477 176.602 176.117 0.013 0.000 1.327 249 I CA 0.485 61.802 61.300 0.028 0.000 1.100 249 I CB 0.126 38.138 38.000 0.018 0.000 1.025 249 I HN 0.650 nan 8.210 nan 0.000 0.396 250 E N 0.974 121.174 120.200 0.000 0.000 2.380 250 E HA 0.609 4.960 4.350 0.001 0.000 0.281 250 E C -1.715 174.852 176.600 -0.055 0.000 0.999 250 E CA -0.706 55.684 56.400 -0.017 0.000 0.800 250 E CB 2.206 31.899 29.700 -0.010 0.000 1.228 250 E HN 0.227 nan 8.360 nan 0.000 0.436 251 I N 3.474 123.990 120.570 -0.090 0.000 2.497 251 I HA 0.232 4.402 4.170 0.001 0.000 0.284 251 I C -0.900 175.137 176.117 -0.133 0.000 1.060 251 I CA -0.595 60.585 61.300 -0.200 0.000 1.071 251 I CB 1.791 39.538 38.000 -0.423 0.000 1.216 251 I HN 0.641 nan 8.210 nan 0.000 0.442 252 D N 5.327 125.671 120.400 -0.093 0.000 2.689 252 D HA -0.186 4.455 4.640 0.001 0.000 0.237 252 D C 1.157 177.458 176.300 0.002 0.000 1.148 252 D CA 1.713 55.700 54.000 -0.022 0.000 0.656 252 D CB -0.694 40.118 40.800 0.021 0.000 1.050 252 D HN 1.178 nan 8.370 nan 0.000 0.426 253 G N -0.772 108.025 108.800 -0.005 0.000 2.184 253 G HA2 -0.343 3.618 3.960 0.001 0.000 0.264 253 G HA3 -0.343 3.618 3.960 0.001 0.000 0.264 253 G C 0.158 175.064 174.900 0.010 0.000 0.975 253 G CA 0.567 45.671 45.100 0.006 0.000 0.642 253 G HN 0.317 nan 8.290 nan 0.000 0.536 254 K N 0.853 121.256 120.400 0.006 0.000 2.316 254 K HA 0.542 4.863 4.320 0.001 0.000 0.267 254 K C 0.737 177.343 176.600 0.009 0.000 1.025 254 K CA -0.645 55.651 56.287 0.016 0.000 0.896 254 K CB 1.457 33.977 32.500 0.034 0.000 1.124 254 K HN 0.309 nan 8.250 nan 0.000 0.451 255 L N 3.234 124.466 121.223 0.014 0.000 2.456 255 L HA 0.135 4.475 4.340 0.001 0.000 0.272 255 L C 0.523 177.405 176.870 0.021 0.000 1.189 255 L CA -0.345 54.503 54.840 0.014 0.000 0.846 255 L CB 0.301 42.370 42.059 0.016 0.000 1.111 255 L HN 0.309 nan 8.230 nan 0.000 0.475 256 I N 5.226 125.810 120.570 0.023 0.000 2.294 256 I HA 0.188 4.358 4.170 0.001 0.000 0.295 256 I C 0.942 177.081 176.117 0.036 0.000 1.098 256 I CA 0.551 61.870 61.300 0.032 0.000 1.277 256 I CB 0.082 38.106 38.000 0.039 0.000 1.434 256 I HN 0.787 nan 8.210 nan 0.000 0.498 257 R N 4.447 124.968 120.500 0.034 0.000 4.025 257 R HA -0.268 4.073 4.340 0.001 0.000 0.279 257 R C 0.619 176.936 176.300 0.029 0.000 0.251 257 R CA 2.440 58.561 56.100 0.035 0.000 0.968 257 R CB -1.016 29.310 30.300 0.043 0.000 0.994 257 R HN 0.737 nan 8.270 nan 0.000 0.562 258 D N 0.298 120.715 120.400 0.029 0.000 2.349 258 D HA 0.218 4.859 4.640 0.001 0.000 0.214 258 D C 1.080 177.391 176.300 0.019 0.000 1.063 258 D CA 1.142 55.155 54.000 0.022 0.000 0.847 258 D CB 0.289 41.101 40.800 0.021 0.000 0.933 258 D HN 0.965 nan 8.370 nan 0.000 0.513 259 G N 0.145 108.959 108.800 0.022 0.000 2.136 259 G HA2 -0.241 3.719 3.960 0.001 0.000 0.242 259 G HA3 -0.241 3.719 3.960 0.001 0.000 0.242 259 G C -0.011 174.898 174.900 0.015 0.000 0.989 259 G CA 0.099 45.209 45.100 0.017 0.000 0.682 259 G HN 0.340 nan 8.290 nan 0.000 0.522 260 K N -0.150 120.262 120.400 0.019 0.000 2.281 260 K HA 0.653 4.973 4.320 0.001 0.000 0.242 260 K C 0.390 177.004 176.600 0.023 0.000 0.971 260 K CA -0.972 55.323 56.287 0.014 0.000 0.834 260 K CB 2.195 34.701 32.500 0.009 0.000 1.181 260 K HN 0.120 nan 8.250 nan 0.000 0.435 261 V N 1.887 121.809 119.914 0.014 0.000 2.540 261 V HA 0.076 4.196 4.120 0.001 0.000 0.297 261 V C 1.243 177.353 176.094 0.027 0.000 1.024 261 V CA 0.002 62.314 62.300 0.020 0.000 1.105 261 V CB 0.234 32.054 31.823 -0.006 0.000 0.938 261 V HN 0.851 nan 8.190 nan 0.000 0.482 262 G N 2.979 111.815 108.800 0.060 0.000 2.634 262 G HA2 0.166 4.127 3.960 0.001 0.000 0.255 262 G HA3 0.166 4.127 3.960 0.001 0.000 0.255 262 G C 0.752 175.677 174.900 0.042 0.000 1.205 262 G CA 0.001 45.145 45.100 0.074 0.000 0.884 262 G HN 0.845 nan 8.290 nan 0.000 0.549 263 E N -0.323 119.887 120.200 0.017 0.000 2.031 263 E HA -0.146 4.205 4.350 0.001 0.000 0.193 263 E C 1.919 178.429 176.600 -0.150 0.000 0.994 263 E CA 1.275 57.606 56.400 -0.114 0.000 0.800 263 E CB -0.113 29.461 29.700 -0.211 0.000 0.752 263 E HN 0.697 nan 8.360 nan 0.000 0.447 264 W N 0.653 121.963 121.300 0.016 0.000 2.425 264 W HA -0.066 4.594 4.660 0.001 0.000 0.277 264 W C 2.495 179.007 176.519 -0.012 0.000 1.231 264 W CA 1.262 58.617 57.345 0.018 0.000 1.248 264 W CB -0.246 29.244 29.460 0.051 0.000 1.117 264 W HN 0.107 nan 8.180 nan 0.000 0.568 265 T N -0.005 114.650 114.554 0.168 0.000 2.737 265 T HA -0.147 4.203 4.350 0.001 0.000 0.265 265 T C 1.954 176.582 174.700 -0.121 0.000 1.038 265 T CA 1.004 63.079 62.100 -0.042 0.000 1.144 265 T CB -0.167 68.689 68.868 -0.019 0.000 0.866 265 T HN -0.048 nan 8.240 nan 0.000 0.434 266 R N 1.541 121.998 120.500 -0.072 0.000 2.073 266 R HA 0.016 4.357 4.340 0.001 0.000 0.234 266 R C 2.390 178.640 176.300 -0.083 0.000 1.134 266 R CA 1.259 57.306 56.100 -0.088 0.000 0.952 266 R CB -0.437 29.814 30.300 -0.081 0.000 0.850 266 R HN 0.462 nan 8.270 nan 0.000 0.433 267 K N 0.516 120.867 120.400 -0.081 0.000 2.057 267 K HA -0.071 4.250 4.320 0.001 0.000 0.207 267 K C 2.282 178.876 176.600 -0.011 0.000 1.049 267 K CA 1.080 57.328 56.287 -0.065 0.000 0.931 267 K CB -0.210 32.225 32.500 -0.108 0.000 0.714 267 K HN 0.113 nan 8.250 nan 0.000 0.440 268 L N 1.029 122.248 121.223 -0.006 0.000 2.093 268 L HA -0.207 4.133 4.340 0.001 0.000 0.208 268 L C 2.543 179.373 176.870 -0.067 0.000 1.085 268 L CA 1.279 56.099 54.840 -0.033 0.000 0.755 268 L CB -0.330 41.656 42.059 -0.122 0.000 0.904 268 L HN 0.252 nan 8.230 nan 0.000 0.435 269 Q N -0.155 119.568 119.800 -0.129 0.000 2.079 269 Q HA -0.250 4.091 4.340 0.001 0.000 0.200 269 Q C 2.216 178.227 176.000 0.018 0.000 0.974 269 Q CA 1.441 57.186 55.803 -0.097 0.000 0.840 269 Q CB -0.052 28.604 28.738 -0.138 0.000 0.898 269 Q HN 0.355 nan 8.270 nan 0.000 0.430 270 K N 0.578 120.971 120.400 -0.011 0.000 2.097 270 K HA -0.245 4.075 4.320 0.001 0.000 0.206 270 K C 2.099 178.709 176.600 0.017 0.000 1.049 270 K CA 1.401 57.685 56.287 -0.005 0.000 0.933 270 K CB 0.113 32.595 32.500 -0.029 0.000 0.717 270 K HN -0.014 nan 8.250 nan 0.000 0.442 271 Q N -0.113 119.710 119.800 0.039 0.000 2.123 271 Q HA -0.108 4.233 4.340 0.001 0.000 0.199 271 Q C 1.701 177.749 176.000 0.080 0.000 0.966 271 Q CA 1.381 57.214 55.803 0.050 0.000 0.845 271 Q CB -0.296 28.481 28.738 0.064 0.000 0.907 271 Q HN 0.393 nan 8.270 nan 0.000 0.439 272 F N 0.891 120.814 119.950 -0.045 0.000 2.134 272 F HA -0.151 4.376 4.527 0.001 0.000 0.299 272 F C 1.937 177.685 175.800 -0.086 0.000 1.097 272 F CA 1.802 59.779 58.000 -0.038 0.000 1.264 272 F CB -0.138 38.830 39.000 -0.054 0.000 1.001 272 F HN 0.157 nan 8.300 nan 0.000 0.479 273 E N 0.018 120.234 120.200 0.027 0.000 2.209 273 E HA -0.220 4.131 4.350 0.001 0.000 0.196 273 E C 2.096 178.572 176.600 -0.206 0.000 0.993 273 E CA 1.834 58.164 56.400 -0.117 0.000 0.819 273 E CB -0.518 29.159 29.700 -0.039 0.000 0.745 273 E HN 0.505 nan 8.360 nan 0.000 0.477 274 T N -2.517 111.951 114.554 -0.143 0.000 3.113 274 T HA 0.012 4.363 4.350 0.001 0.000 0.263 274 T C 1.403 176.011 174.700 -0.153 0.000 1.143 274 T CA 0.659 62.686 62.100 -0.123 0.000 1.090 274 T CB -0.037 68.793 68.868 -0.063 0.000 0.922 274 T HN 0.094 nan 8.240 nan 0.000 0.521 275 K N 0.098 120.347 120.400 -0.251 0.000 2.354 275 K HA 0.363 4.683 4.320 0.001 0.000 0.194 275 K C 0.407 176.825 176.600 -0.303 0.000 1.045 275 K CA -0.139 56.030 56.287 -0.196 0.000 1.026 275 K CB 0.347 32.772 32.500 -0.125 0.000 0.866 275 K HN 0.403 nan 8.250 nan 0.000 0.530 276 I N 3.526 123.729 120.570 -0.610 0.000 2.648 276 I HA 0.001 4.172 4.170 0.001 0.000 0.284 276 I C -1.859 174.003 176.117 -0.424 0.000 1.153 276 I CA -1.725 59.073 61.300 -0.837 0.000 1.426 276 I CB 0.172 37.569 38.000 -1.004 0.000 1.381 276 I HN -0.084 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 63.060 63.100 -0.066 0.000 0.800 277 P CB 0.000 31.750 31.700 0.084 0.000 0.726