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 3lqs_1_B 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 QFETKIPKPL 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.706 174.900 -0.323 0.000 0.946 1 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 2 Y N 1.044 121.368 120.300 0.039 0.000 2.393 2 Y HA 0.710 5.257 4.550 -0.005 0.000 0.341 2 Y C -0.105 175.845 175.900 0.083 0.000 0.988 2 Y CA -0.480 57.650 58.100 0.050 0.000 1.078 2 Y CB 2.738 41.227 38.460 0.049 0.000 1.203 2 Y HN 0.277 nan 8.280 nan 0.000 0.453 3 T N 4.244 118.931 114.554 0.223 0.000 2.824 3 T HA 0.283 4.631 4.350 -0.005 0.000 0.282 3 T C -1.096 173.745 174.700 0.234 0.000 0.993 3 T CA -0.660 61.566 62.100 0.210 0.000 0.967 3 T CB 1.061 69.990 68.868 0.102 0.000 0.960 3 T HN 0.420 nan 8.240 nan 0.000 0.441 4 L N 4.106 125.468 121.223 0.231 0.000 2.500 4 L HA 0.452 4.789 4.340 -0.005 0.000 0.272 4 L C -1.236 175.815 176.870 0.302 0.000 1.149 4 L CA -0.133 54.824 54.840 0.195 0.000 0.897 4 L CB -0.162 41.968 42.059 0.118 0.000 1.178 4 L HN 0.746 nan 8.230 nan 0.000 0.473 5 W N 8.200 129.526 121.300 0.043 0.000 2.463 5 W HA 0.364 5.021 4.660 -0.005 0.000 0.316 5 W C 0.303 176.842 176.519 0.033 0.000 1.004 5 W CA -0.639 56.737 57.345 0.050 0.000 1.309 5 W CB 0.386 29.874 29.460 0.045 0.000 1.288 5 W HN 0.816 nan 8.180 nan 0.000 0.423 6 N N 2.387 121.133 118.700 0.077 0.000 2.065 6 N HA -0.332 4.405 4.740 -0.005 0.000 0.169 6 N C 0.500 175.982 175.510 -0.046 0.000 0.608 6 N CA 2.512 55.557 53.050 -0.008 0.000 1.363 6 N CB -1.209 37.134 38.487 -0.240 0.000 1.390 6 N HN 0.650 nan 8.380 nan 0.000 0.417 7 D N 1.772 122.054 120.400 -0.197 0.000 2.462 7 D HA 0.185 4.823 4.640 -0.005 0.000 0.221 7 D C -0.181 175.965 176.300 -0.257 0.000 1.173 7 D CA 0.286 54.032 54.000 -0.423 0.000 0.831 7 D CB -0.023 40.370 40.800 -0.678 0.000 1.001 7 D HN 0.487 nan 8.370 nan 0.000 0.499 8 Q N 0.099 119.819 119.800 -0.134 0.000 2.394 8 Q HA 0.455 4.792 4.340 -0.005 0.000 0.273 8 Q C -0.716 175.310 176.000 0.044 0.000 1.089 8 Q CA -0.954 54.819 55.803 -0.050 0.000 0.812 8 Q CB 2.753 31.475 28.738 -0.026 0.000 1.353 8 Q HN 0.071 nan 8.270 nan 0.000 0.438 9 I N 3.314 123.916 120.570 0.052 0.000 2.312 9 I HA 0.271 4.438 4.170 -0.005 0.000 0.291 9 I C 0.178 176.416 176.117 0.203 0.000 1.031 9 I CA -0.369 61.004 61.300 0.121 0.000 1.293 9 I CB 0.208 38.241 38.000 0.054 0.000 1.403 9 I HN 0.382 nan 8.210 nan 0.000 0.484 10 V N 3.727 123.803 119.914 0.269 0.000 3.074 10 V HA 0.592 4.710 4.120 -0.005 0.000 0.314 10 V C 0.082 176.298 176.094 0.203 0.000 1.117 10 V CA -1.314 61.142 62.300 0.260 0.000 1.014 10 V CB 1.921 33.900 31.823 0.260 0.000 1.057 10 V HN 0.594 nan 8.190 nan 0.000 0.438 11 K N 1.497 121.926 120.400 0.048 0.000 2.436 11 K HA 0.102 4.419 4.320 -0.005 0.000 0.275 11 K C 0.570 177.084 176.600 -0.143 0.000 0.999 11 K CA 0.137 56.292 56.287 -0.220 0.000 0.980 11 K CB 0.362 32.725 32.500 -0.228 0.000 0.919 11 K HN 0.761 nan 8.250 nan 0.000 0.484 12 D N 2.469 122.754 120.400 -0.192 0.000 2.191 12 D HA -0.233 4.404 4.640 -0.005 0.000 0.195 12 D C 1.558 177.747 176.300 -0.185 0.000 1.003 12 D CA 1.531 55.430 54.000 -0.168 0.000 0.867 12 D CB 0.125 40.820 40.800 -0.176 0.000 0.926 12 D HN 0.663 nan 8.370 nan 0.000 0.450 13 E N 0.774 120.876 120.200 -0.163 0.000 2.418 13 E HA -0.147 4.200 4.350 -0.005 0.000 0.197 13 E C 1.130 177.643 176.600 -0.143 0.000 1.026 13 E CA 0.684 56.995 56.400 -0.147 0.000 0.862 13 E CB -0.102 29.528 29.700 -0.117 0.000 0.799 13 E HN 0.265 nan 8.360 nan 0.000 0.518 14 E N 1.007 121.128 120.200 -0.132 0.000 2.385 14 E HA 0.074 4.421 4.350 -0.005 0.000 0.194 14 E C 0.424 176.847 176.600 -0.295 0.000 1.013 14 E CA 0.053 56.394 56.400 -0.098 0.000 0.866 14 E CB 0.399 30.119 29.700 0.034 0.000 0.832 14 E HN 0.067 nan 8.360 nan 0.000 0.500 15 V N 2.527 122.143 119.914 -0.496 0.000 2.479 15 V HA -0.007 4.111 4.120 -0.005 0.000 0.281 15 V C 0.363 175.966 176.094 -0.819 0.000 1.031 15 V CA 0.441 62.100 62.300 -1.068 0.000 1.038 15 V CB 0.268 31.607 31.823 -0.806 0.000 0.981 15 V HN -0.039 nan 8.190 nan 0.000 0.478 16 K N 5.932 125.767 120.400 -0.942 0.000 2.425 16 K HA 0.584 4.901 4.320 -0.005 0.000 0.259 16 K C -0.931 175.550 176.600 -0.198 0.000 0.978 16 K CA -0.323 55.755 56.287 -0.350 0.000 0.883 16 K CB 1.623 34.078 32.500 -0.074 0.000 1.110 16 K HN 0.528 nan 8.250 nan 0.000 0.436 17 I N 1.895 122.346 120.570 -0.199 0.000 2.353 17 I HA 0.131 4.298 4.170 -0.005 0.000 0.293 17 I C 0.057 176.109 176.117 -0.107 0.000 0.992 17 I CA -0.574 60.655 61.300 -0.119 0.000 1.268 17 I CB 1.372 39.261 38.000 -0.185 0.000 1.387 17 I HN 0.531 nan 8.210 nan 0.000 0.478 18 D N 4.119 124.500 120.400 -0.031 0.000 2.304 18 D HA 0.100 4.737 4.640 -0.005 0.000 0.247 18 D C 1.245 177.518 176.300 -0.044 0.000 1.089 18 D CA -0.466 53.524 54.000 -0.016 0.000 0.910 18 D CB 1.065 41.891 40.800 0.044 0.000 1.199 18 D HN 0.560 nan 8.370 nan 0.000 0.426 19 K N 1.750 122.140 120.400 -0.017 0.000 2.281 19 K HA -0.151 4.166 4.320 -0.005 0.000 0.203 19 K C 0.607 177.300 176.600 0.156 0.000 1.046 19 K CA 1.307 57.639 56.287 0.076 0.000 0.938 19 K CB 0.093 32.645 32.500 0.086 0.000 0.737 19 K HN 0.465 nan 8.250 nan 0.000 0.458 20 E N 1.426 121.685 120.200 0.098 0.000 2.451 20 E HA 0.011 4.359 4.350 -0.005 0.000 0.194 20 E C -0.631 176.043 176.600 0.124 0.000 1.027 20 E CA -0.369 56.094 56.400 0.105 0.000 0.914 20 E CB 0.297 30.049 29.700 0.087 0.000 1.054 20 E HN 0.267 nan 8.360 nan 0.000 0.461 21 D N 1.314 121.787 120.400 0.121 0.000 2.487 21 D HA -0.044 4.593 4.640 -0.005 0.000 0.243 21 D C 0.846 177.252 176.300 0.176 0.000 1.154 21 D CA 0.373 54.452 54.000 0.131 0.000 0.876 21 D CB 0.715 41.576 40.800 0.102 0.000 1.161 21 D HN 0.069 nan 8.370 nan 0.000 0.478 22 R N 2.430 123.044 120.500 0.191 0.000 2.237 22 R HA -0.037 4.300 4.340 -0.005 0.000 0.219 22 R C 2.039 178.483 176.300 0.240 0.000 1.080 22 R CA 0.871 57.145 56.100 0.289 0.000 0.995 22 R CB -0.013 30.438 30.300 0.253 0.000 0.875 22 R HN 0.518 nan 8.270 nan 0.000 0.462 23 G N -0.088 108.818 108.800 0.178 0.000 2.422 23 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.218 23 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.218 23 G C 1.049 176.053 174.900 0.173 0.000 1.140 23 G CA 0.327 45.521 45.100 0.158 0.000 0.775 23 G HN 0.287 nan 8.290 nan 0.000 0.545 24 Y N 0.626 120.930 120.300 0.007 0.000 2.365 24 Y HA 0.164 4.712 4.550 -0.005 0.000 0.293 24 Y C 2.765 178.592 175.900 -0.120 0.000 1.119 24 Y CA 1.089 59.161 58.100 -0.047 0.000 1.203 24 Y CB 0.270 38.705 38.460 -0.043 0.000 1.026 24 Y HN 0.262 nan 8.280 nan 0.000 0.549 25 Q N -2.285 117.433 119.800 -0.136 0.000 2.391 25 Q HA 0.083 4.420 4.340 -0.005 0.000 0.211 25 Q C 0.458 175.997 176.000 -0.768 0.000 0.908 25 Q CA 0.685 56.169 55.803 -0.531 0.000 0.920 25 Q CB 0.383 28.730 28.738 -0.653 0.000 1.056 25 Q HN 0.448 nan 8.270 nan 0.000 0.523 26 F N -1.572 118.326 119.950 -0.086 0.000 2.856 26 F HA 0.323 4.848 4.527 -0.005 0.000 0.338 26 F C 1.068 176.816 175.800 -0.086 0.000 1.100 26 F CA 0.154 58.094 58.000 -0.100 0.000 1.150 26 F CB 1.106 40.052 39.000 -0.089 0.000 1.101 26 F HN 0.003 nan 8.300 nan 0.000 0.548 27 G N 1.487 110.330 108.800 0.071 0.000 2.249 27 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.273 27 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.273 27 G C -0.154 174.786 174.900 0.067 0.000 1.036 27 G CA 0.515 45.637 45.100 0.036 0.000 0.824 27 G HN 0.327 nan 8.290 nan 0.000 0.504 28 D N 0.692 121.169 120.400 0.127 0.000 2.517 28 D HA 0.532 5.170 4.640 -0.005 0.000 0.220 28 D C 0.788 177.130 176.300 0.071 0.000 1.158 28 D CA 1.094 55.150 54.000 0.094 0.000 0.992 28 D CB -0.262 40.600 40.800 0.102 0.000 1.058 28 D HN 0.863 nan 8.370 nan 0.000 0.516 29 G N 0.030 108.875 108.800 0.074 0.000 2.451 29 G HA2 0.498 4.455 3.960 -0.005 0.000 0.292 29 G HA3 0.498 4.455 3.960 -0.005 0.000 0.292 29 G C -1.216 173.752 174.900 0.115 0.000 1.427 29 G CA -0.196 44.955 45.100 0.086 0.000 0.792 29 G HN 0.456 nan 8.290 nan 0.000 0.498 30 V N -1.970 118.014 119.914 0.116 0.000 3.130 30 V HA 0.994 5.111 4.120 -0.005 0.000 0.310 30 V C -0.786 175.392 176.094 0.140 0.000 1.158 30 V CA -1.111 61.262 62.300 0.121 0.000 1.029 30 V CB 1.388 33.228 31.823 0.028 0.000 1.057 30 V HN 2.027 nan 8.190 nan 0.000 0.436 31 Y N -1.040 119.189 120.300 -0.119 0.000 2.670 31 Y HA 0.960 5.507 4.550 -0.004 0.000 0.334 31 Y C -1.148 174.503 175.900 -0.415 0.000 1.185 31 Y CA -0.973 56.945 58.100 -0.304 0.000 1.053 31 Y CB 1.600 39.896 38.460 -0.274 0.000 1.298 31 Y HN 0.715 nan 8.280 nan 0.000 0.459 32 E N 0.624 120.334 120.200 -0.816 0.000 2.383 32 E HA 0.653 5.001 4.350 -0.005 0.000 0.275 32 E C -1.742 174.423 176.600 -0.724 0.000 0.918 32 E CA -0.869 55.007 56.400 -0.874 0.000 0.764 32 E CB 3.041 32.068 29.700 -1.122 0.000 1.252 32 E HN 0.588 nan 8.360 nan 0.000 0.449 33 V N 1.383 121.072 119.914 -0.376 0.000 2.588 33 V HA 0.470 4.587 4.120 -0.005 0.000 0.304 33 V C -0.476 175.409 176.094 -0.347 0.000 1.042 33 V CA -0.811 61.363 62.300 -0.209 0.000 0.877 33 V CB 2.061 33.848 31.823 -0.061 0.000 0.996 33 V HN 0.390 nan 8.190 nan 0.000 0.425 34 V N 4.114 123.920 119.914 -0.180 0.000 2.487 34 V HA 0.470 4.587 4.120 -0.005 0.000 0.298 34 V C -0.075 175.997 176.094 -0.037 0.000 1.028 34 V CA -1.020 61.125 62.300 -0.258 0.000 0.860 34 V CB 1.990 33.775 31.823 -0.063 0.000 0.991 34 V HN 0.849 nan 8.190 nan 0.000 0.427 35 K N 3.466 123.866 120.400 0.001 0.000 2.270 35 K HA 0.540 4.857 4.320 -0.005 0.000 0.276 35 K C -0.955 175.600 176.600 -0.074 0.000 1.023 35 K CA -0.029 56.232 56.287 -0.043 0.000 0.955 35 K CB 1.260 33.697 32.500 -0.105 0.000 0.975 35 K HN 0.439 nan 8.250 nan 0.000 0.471 36 V N 5.572 125.375 119.914 -0.186 0.000 2.448 36 V HA 0.339 4.457 4.120 -0.005 0.000 0.295 36 V C -1.281 174.685 176.094 -0.213 0.000 1.025 36 V CA -0.745 61.495 62.300 -0.100 0.000 0.859 36 V CB 0.939 32.737 31.823 -0.042 0.000 0.988 36 V HN 0.624 nan 8.190 nan 0.000 0.431 37 Y N 3.855 124.184 120.300 0.048 0.000 2.334 37 Y HA 0.420 4.967 4.550 -0.005 0.000 0.336 37 Y C 0.991 176.903 175.900 0.021 0.000 0.960 37 Y CA -1.064 57.047 58.100 0.018 0.000 1.164 37 Y CB 1.199 39.646 38.460 -0.023 0.000 1.155 37 Y HN 0.739 nan 8.280 nan 0.000 0.478 38 N N 2.909 121.704 118.700 0.158 0.000 2.699 38 N HA -0.234 4.503 4.740 -0.005 0.000 0.256 38 N C 1.101 176.664 175.510 0.088 0.000 0.993 38 N CA 1.428 54.538 53.050 0.101 0.000 0.759 38 N CB -0.935 37.606 38.487 0.090 0.000 0.906 38 N HN 1.207 nan 8.380 nan 0.000 0.541 39 G N -1.037 107.808 108.800 0.075 0.000 2.205 39 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.261 39 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.261 39 G C -0.091 174.857 174.900 0.079 0.000 0.980 39 G CA 0.739 45.879 45.100 0.066 0.000 0.632 39 G HN 0.556 nan 8.290 nan 0.000 0.533 40 E N 0.128 120.393 120.200 0.108 0.000 2.171 40 E HA 0.668 5.015 4.350 -0.005 0.000 0.271 40 E C 0.657 177.341 176.600 0.140 0.000 0.916 40 E CA -0.641 55.833 56.400 0.123 0.000 0.774 40 E CB 0.792 30.579 29.700 0.145 0.000 1.128 40 E HN 0.342 nan 8.360 nan 0.000 0.403 41 M N 2.781 122.427 119.600 0.077 0.000 2.233 41 M HA 0.250 4.727 4.480 -0.005 0.000 0.350 41 M C -0.567 175.867 176.300 0.224 0.000 1.176 41 M CA -0.251 55.096 55.300 0.077 0.000 1.150 41 M CB 0.551 33.097 32.600 -0.090 0.000 1.530 41 M HN 0.439 nan 8.290 nan 0.000 0.459 42 F N 2.437 122.454 119.950 0.112 0.000 2.436 42 F HA 0.290 4.814 4.527 -0.005 0.000 0.340 42 F C 0.610 176.515 175.800 0.174 0.000 1.113 42 F CA -0.528 57.578 58.000 0.176 0.000 1.022 42 F CB 0.868 40.067 39.000 0.332 0.000 1.128 42 F HN 0.843 nan 8.300 nan 0.000 0.466 43 T N 1.754 116.041 114.554 -0.445 0.000 3.852 43 T HA -0.242 4.105 4.350 -0.005 0.000 0.361 43 T C 0.917 175.626 174.700 0.015 0.000 0.759 43 T CA 0.743 62.644 62.100 -0.331 0.000 1.899 43 T CB -2.635 65.922 68.868 -0.519 0.000 1.822 43 T HN 0.786 nan 8.240 nan 0.000 0.778 44 V N 0.759 120.686 119.914 0.022 0.000 2.407 44 V HA -0.205 3.912 4.120 -0.005 0.000 0.248 44 V C 2.523 178.658 176.094 0.070 0.000 1.055 44 V CA 2.371 64.694 62.300 0.037 0.000 1.049 44 V CB -0.432 31.304 31.823 -0.145 0.000 0.662 44 V HN 0.756 nan 8.190 nan 0.000 0.455 45 N N 0.321 119.058 118.700 0.062 0.000 2.104 45 N HA -0.191 4.546 4.740 -0.005 0.000 0.190 45 N C 1.720 177.242 175.510 0.019 0.000 1.024 45 N CA 1.918 55.007 53.050 0.065 0.000 0.853 45 N CB -0.317 38.204 38.487 0.057 0.000 1.008 45 N HN 0.605 nan 8.380 nan 0.000 0.424 46 E N 0.032 120.221 120.200 -0.018 0.000 2.077 46 E HA -0.108 4.240 4.350 -0.005 0.000 0.193 46 E C 1.920 178.456 176.600 -0.108 0.000 0.989 46 E CA 0.919 57.268 56.400 -0.086 0.000 0.800 46 E CB -0.240 29.366 29.700 -0.156 0.000 0.746 46 E HN 0.513 nan 8.360 nan 0.000 0.452 47 H N -0.261 118.801 119.070 -0.014 0.000 2.357 47 H HA -0.004 4.550 4.556 -0.004 0.000 0.301 47 H C 2.229 177.581 175.328 0.040 0.000 1.082 47 H CA 1.206 57.257 56.048 0.005 0.000 1.342 47 H CB -0.057 29.735 29.762 0.051 0.000 1.389 47 H HN 0.183 nan 8.280 nan 0.000 0.511 48 I N 0.838 121.507 120.570 0.167 0.000 2.226 48 I HA -0.239 3.928 4.170 -0.005 0.000 0.245 48 I C 2.051 178.210 176.117 0.070 0.000 1.100 48 I CA 1.089 62.442 61.300 0.089 0.000 1.374 48 I CB -0.144 37.855 38.000 -0.001 0.000 1.057 48 I HN 0.070 nan 8.210 nan 0.000 0.413 49 D N 0.512 120.914 120.400 0.004 0.000 2.123 49 D HA -0.206 4.431 4.640 -0.005 0.000 0.196 49 D C 2.229 178.549 176.300 0.035 0.000 0.992 49 D CA 1.152 55.145 54.000 -0.011 0.000 0.833 49 D CB -0.242 40.536 40.800 -0.036 0.000 0.954 49 D HN 0.231 nan 8.370 nan 0.000 0.455 50 R N -0.051 120.449 120.500 0.001 0.000 2.090 50 R HA -0.070 4.267 4.340 -0.005 0.000 0.228 50 R C 2.299 178.595 176.300 -0.007 0.000 1.110 50 R CA 0.470 56.554 56.100 -0.026 0.000 0.973 50 R CB -0.328 29.917 30.300 -0.092 0.000 0.869 50 R HN 0.101 nan 8.270 nan 0.000 0.440 51 L N 0.045 121.277 121.223 0.015 0.000 2.012 51 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 51 L C 1.722 178.603 176.870 0.019 0.000 1.073 51 L CA 1.810 56.640 54.840 -0.016 0.000 0.748 51 L CB -0.550 41.500 42.059 -0.015 0.000 0.891 51 L HN 0.176 nan 8.230 nan 0.000 0.431 52 Y N -0.468 119.795 120.300 -0.062 0.000 2.224 52 Y HA -0.161 4.386 4.550 -0.005 0.000 0.289 52 Y C 2.492 178.381 175.900 -0.019 0.000 1.146 52 Y CA 1.210 59.293 58.100 -0.028 0.000 1.182 52 Y CB -1.019 37.431 38.460 -0.018 0.000 0.983 52 Y HN 0.322 nan 8.280 nan 0.000 0.524 53 A N -0.824 122.069 122.820 0.122 0.000 1.877 53 A HA -0.181 4.137 4.320 -0.005 0.000 0.216 53 A C 2.463 180.062 177.584 0.025 0.000 1.186 53 A CA 2.002 54.073 52.037 0.056 0.000 0.620 53 A CB -1.058 17.960 19.000 0.029 0.000 0.822 53 A HN 0.372 nan 8.150 nan 0.000 0.443 54 S N -0.044 115.659 115.700 0.005 0.000 2.359 54 S HA -0.098 4.370 4.470 -0.005 0.000 0.224 54 S C 2.327 176.932 174.600 0.008 0.000 1.035 54 S CA 1.324 59.525 58.200 0.002 0.000 1.018 54 S CB -0.548 62.636 63.200 -0.026 0.000 0.876 54 S HN 0.810 nan 8.310 nan 0.000 0.448 55 A N 1.404 124.211 122.820 -0.022 0.000 1.883 55 A HA -0.206 4.111 4.320 -0.005 0.000 0.217 55 A C 2.059 179.630 177.584 -0.022 0.000 1.186 55 A CA 1.917 53.926 52.037 -0.045 0.000 0.624 55 A CB -0.737 18.188 19.000 -0.126 0.000 0.822 55 A HN 0.632 nan 8.150 nan 0.000 0.444 56 E N -0.087 120.115 120.200 0.002 0.000 2.110 56 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 56 E C 1.871 178.492 176.600 0.034 0.000 0.988 56 E CA 1.457 57.870 56.400 0.022 0.000 0.804 56 E CB -0.141 29.585 29.700 0.043 0.000 0.745 56 E HN 0.608 nan 8.360 nan 0.000 0.458 57 K N 0.246 120.667 120.400 0.035 0.000 2.281 57 K HA -0.114 4.204 4.320 -0.005 0.000 0.203 57 K C 1.807 178.453 176.600 0.075 0.000 1.046 57 K CA 1.477 57.790 56.287 0.044 0.000 0.938 57 K CB -0.168 32.350 32.500 0.031 0.000 0.737 57 K HN 0.452 nan 8.250 nan 0.000 0.458 58 I N -3.062 117.555 120.570 0.078 0.000 3.936 58 I HA 0.249 4.417 4.170 -0.005 0.000 0.330 58 I C -0.812 175.339 176.117 0.058 0.000 1.509 58 I CA -0.678 60.691 61.300 0.116 0.000 1.126 58 I CB 0.320 38.394 38.000 0.124 0.000 1.115 58 I HN -0.062 nan 8.210 nan 0.000 0.424 59 R N 1.214 121.741 120.500 0.044 0.000 3.422 59 R HA -0.095 4.242 4.340 -0.005 0.000 0.267 59 R C -0.547 175.666 176.300 -0.145 0.000 1.074 59 R CA 0.589 56.697 56.100 0.013 0.000 0.718 59 R CB -2.253 28.160 30.300 0.188 0.000 1.157 59 R HN 0.540 nan 8.270 nan 0.000 0.440 60 I N 0.599 121.086 120.570 -0.139 0.000 2.353 60 I HA 0.136 4.303 4.170 -0.005 0.000 0.293 60 I C 0.725 176.771 176.117 -0.118 0.000 0.992 60 I CA -0.268 60.933 61.300 -0.165 0.000 1.268 60 I CB 1.790 39.704 38.000 -0.144 0.000 1.387 60 I HN -0.020 nan 8.210 nan 0.000 0.478 61 T N 7.208 121.693 114.554 -0.115 0.000 2.743 61 T HA 0.460 4.807 4.350 -0.005 0.000 0.292 61 T C 0.178 174.793 174.700 -0.142 0.000 0.972 61 T CA -0.372 61.671 62.100 -0.095 0.000 0.967 61 T CB 0.322 69.153 68.868 -0.061 0.000 0.926 61 T HN 0.263 nan 8.240 nan 0.000 0.459 62 I N 6.466 126.924 120.570 -0.186 0.000 2.533 62 I HA 0.138 4.306 4.170 -0.005 0.000 0.284 62 I C -0.983 174.996 176.117 -0.230 0.000 1.109 62 I CA -1.817 59.336 61.300 -0.244 0.000 1.412 62 I CB 1.094 38.840 38.000 -0.423 0.000 1.396 62 I HN 0.440 nan 8.210 nan 0.000 0.543 63 P HA -0.001 nan 4.420 nan 0.000 0.249 63 P C -0.929 176.088 177.300 -0.472 0.000 1.241 63 P CA 0.798 63.581 63.100 -0.528 0.000 0.781 63 P CB -0.019 31.254 31.700 -0.712 0.000 1.088 64 Y N -1.092 119.286 120.300 0.130 0.000 2.581 64 Y HA 0.367 4.915 4.550 -0.005 0.000 0.345 64 Y C 1.091 177.163 175.900 0.287 0.000 1.036 64 Y CA -1.632 56.563 58.100 0.158 0.000 1.042 64 Y CB 0.287 38.809 38.460 0.103 0.000 1.289 64 Y HN -0.306 nan 8.280 nan 0.000 0.471 65 T N -1.940 112.832 114.554 0.364 0.000 2.860 65 T HA 0.206 4.554 4.350 -0.005 0.000 0.299 65 T C 0.840 175.710 174.700 0.284 0.000 1.045 65 T CA -0.634 61.620 62.100 0.258 0.000 1.071 65 T CB 0.826 69.776 68.868 0.137 0.000 0.985 65 T HN 0.714 nan 8.240 nan 0.000 0.537 66 K N 0.615 121.028 120.400 0.022 0.000 2.152 66 K HA -0.139 4.179 4.320 -0.005 0.000 0.206 66 K C 1.797 178.467 176.600 0.116 0.000 1.048 66 K CA 1.639 57.879 56.287 -0.079 0.000 0.933 66 K CB -0.146 32.141 32.500 -0.355 0.000 0.721 66 K HN 0.607 nan 8.250 nan 0.000 0.447 67 D N 0.951 121.399 120.400 0.081 0.000 2.097 67 D HA -0.156 4.481 4.640 -0.005 0.000 0.195 67 D C 1.873 178.251 176.300 0.130 0.000 0.989 67 D CA 1.192 55.235 54.000 0.072 0.000 0.827 67 D CB 0.014 40.825 40.800 0.019 0.000 0.966 67 D HN 0.018 nan 8.370 nan 0.000 0.456 68 K N 0.436 120.922 120.400 0.143 0.000 2.057 68 K HA -0.138 4.180 4.320 -0.005 0.000 0.207 68 K C 1.970 178.653 176.600 0.140 0.000 1.049 68 K CA 0.761 57.111 56.287 0.105 0.000 0.931 68 K CB -0.765 31.784 32.500 0.081 0.000 0.714 68 K HN -0.023 nan 8.250 nan 0.000 0.440 69 F N 0.873 120.904 119.950 0.135 0.000 2.095 69 F HA -0.172 4.353 4.527 -0.004 0.000 0.298 69 F C 2.379 178.213 175.800 0.057 0.000 1.104 69 F CA 2.253 60.323 58.000 0.118 0.000 1.232 69 F CB -0.793 38.350 39.000 0.238 0.000 0.987 69 F HN 0.379 nan 8.300 nan 0.000 0.475 70 H N -0.877 118.342 119.070 0.249 0.000 2.352 70 H HA -0.197 4.357 4.556 -0.005 0.000 0.299 70 H C 2.436 177.858 175.328 0.156 0.000 1.097 70 H CA 2.028 58.166 56.048 0.150 0.000 1.311 70 H CB -0.109 29.727 29.762 0.123 0.000 1.377 70 H HN 0.349 nan 8.280 nan 0.000 0.504 71 Q N 0.038 120.038 119.800 0.334 0.000 2.061 71 Q HA -0.159 4.178 4.340 -0.005 0.000 0.204 71 Q C 2.454 178.529 176.000 0.125 0.000 0.984 71 Q CA 1.702 57.633 55.803 0.213 0.000 0.846 71 Q CB 0.032 28.821 28.738 0.085 0.000 0.902 71 Q HN 0.535 nan 8.270 nan 0.000 0.421 72 L N 0.156 121.399 121.223 0.032 0.000 2.083 72 L HA -0.215 4.122 4.340 -0.005 0.000 0.209 72 L C 2.263 179.114 176.870 -0.032 0.000 1.083 72 L CA 0.792 55.600 54.840 -0.053 0.000 0.752 72 L CB -0.324 41.619 42.059 -0.195 0.000 0.899 72 L HN 0.291 nan 8.230 nan 0.000 0.433 73 L N -1.522 119.680 121.223 -0.034 0.000 2.056 73 L HA -0.226 4.112 4.340 -0.005 0.000 0.207 73 L C 2.741 179.568 176.870 -0.072 0.000 1.078 73 L CA 0.958 55.734 54.840 -0.107 0.000 0.749 73 L CB -0.880 41.041 42.059 -0.230 0.000 0.901 73 L HN 0.336 nan 8.230 nan 0.000 0.433 74 H N 0.066 119.118 119.070 -0.031 0.000 2.319 74 H HA -0.250 4.304 4.556 -0.004 0.000 0.297 74 H C 2.218 177.542 175.328 -0.007 0.000 1.097 74 H CA 2.173 58.223 56.048 0.004 0.000 1.285 74 H CB 0.059 29.862 29.762 0.069 0.000 1.368 74 H HN 0.417 nan 8.280 nan 0.000 0.495 75 E N 0.178 120.449 120.200 0.118 0.000 2.077 75 E HA -0.145 4.203 4.350 -0.005 0.000 0.193 75 E C 2.350 178.950 176.600 0.001 0.000 0.989 75 E CA 0.617 57.037 56.400 0.033 0.000 0.800 75 E CB -0.043 29.654 29.700 -0.004 0.000 0.746 75 E HN 0.158 nan 8.360 nan 0.000 0.452 76 L N 0.500 121.728 121.223 0.008 0.000 2.012 76 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 76 L C 2.301 179.188 176.870 0.028 0.000 1.073 76 L CA 1.409 56.263 54.840 0.024 0.000 0.748 76 L CB -0.497 41.582 42.059 0.034 0.000 0.891 76 L HN 0.039 nan 8.230 nan 0.000 0.431 77 V N -0.206 119.717 119.914 0.015 0.000 2.343 77 V HA -0.250 3.867 4.120 -0.005 0.000 0.247 77 V C 2.623 178.732 176.094 0.026 0.000 1.051 77 V CA 1.886 64.196 62.300 0.017 0.000 1.036 77 V CB -0.701 31.118 31.823 -0.007 0.000 0.654 77 V HN 0.477 nan 8.190 nan 0.000 0.451 78 E N 0.047 120.264 120.200 0.027 0.000 2.047 78 E HA -0.181 4.167 4.350 -0.005 0.000 0.191 78 E C 2.299 178.881 176.600 -0.029 0.000 0.987 78 E CA 0.924 57.330 56.400 0.011 0.000 0.799 78 E CB -0.298 29.410 29.700 0.014 0.000 0.752 78 E HN 0.497 nan 8.360 nan 0.000 0.449 79 K N 0.798 121.148 120.400 -0.083 0.000 2.097 79 K HA -0.060 4.257 4.320 -0.005 0.000 0.206 79 K C 1.604 178.173 176.600 -0.052 0.000 1.049 79 K CA 0.642 56.802 56.287 -0.211 0.000 0.933 79 K CB -0.156 32.071 32.500 -0.456 0.000 0.717 79 K HN 0.105 nan 8.250 nan 0.000 0.442 80 N N 1.253 119.985 118.700 0.052 0.000 2.412 80 N HA -0.056 4.681 4.740 -0.005 0.000 0.184 80 N C -0.540 175.017 175.510 0.077 0.000 1.101 80 N CA 0.224 53.349 53.050 0.125 0.000 0.881 80 N CB 0.310 38.877 38.487 0.133 0.000 0.969 80 N HN 0.223 nan 8.380 nan 0.000 0.459 81 E N 0.382 120.609 120.200 0.046 0.000 2.297 81 E HA -0.224 4.123 4.350 -0.005 0.000 0.228 81 E C -0.549 176.072 176.600 0.035 0.000 1.213 81 E CA 0.027 56.449 56.400 0.037 0.000 0.712 81 E CB -1.600 28.123 29.700 0.038 0.000 1.202 81 E HN 0.206 nan 8.360 nan 0.000 0.376 82 L N 0.968 122.209 121.223 0.031 0.000 2.418 82 L HA 0.128 4.465 4.340 -0.005 0.000 0.274 82 L C 1.044 177.925 176.870 0.019 0.000 1.135 82 L CA 0.838 55.688 54.840 0.018 0.000 0.870 82 L CB 0.630 42.693 42.059 0.007 0.000 1.154 82 L HN 0.253 nan 8.230 nan 0.000 0.462 83 N N 2.102 120.812 118.700 0.016 0.000 2.272 83 N HA 0.087 4.824 4.740 -0.005 0.000 0.195 83 N C -0.511 175.011 175.510 0.020 0.000 1.048 83 N CA 0.361 53.426 53.050 0.026 0.000 0.912 83 N CB 0.355 38.858 38.487 0.027 0.000 1.096 83 N HN 0.652 nan 8.380 nan 0.000 0.471 84 T N -0.142 114.415 114.554 0.005 0.000 2.809 84 T HA 0.651 4.998 4.350 -0.005 0.000 0.284 84 T C -0.372 174.295 174.700 -0.055 0.000 0.992 84 T CA -0.499 61.589 62.100 -0.019 0.000 0.957 84 T CB 1.577 70.461 68.868 0.026 0.000 0.942 84 T HN 0.602 nan 8.240 nan 0.000 0.439 85 G N 2.126 110.865 108.800 -0.101 0.000 2.498 85 G HA2 0.434 4.391 3.960 -0.005 0.000 0.181 85 G HA3 0.434 4.391 3.960 -0.005 0.000 0.181 85 G C -1.637 173.220 174.900 -0.071 0.000 1.169 85 G CA -0.722 44.313 45.100 -0.110 0.000 0.992 85 G HN 0.943 nan 8.290 nan 0.000 0.490 86 H N -1.074 117.972 119.070 -0.040 0.000 3.016 86 H HA 0.674 5.227 4.556 -0.004 0.000 0.362 86 H C -1.522 173.804 175.328 -0.003 0.000 1.233 86 H CA -0.930 55.097 56.048 -0.034 0.000 1.124 86 H CB 1.657 31.407 29.762 -0.021 0.000 1.850 86 H HN 0.520 nan 8.280 nan 0.000 0.549 87 I N 2.041 122.724 120.570 0.188 0.000 2.359 87 I HA 0.174 4.342 4.170 -0.005 0.000 0.294 87 I C -0.886 175.402 176.117 0.285 0.000 0.987 87 I CA -0.897 60.515 61.300 0.188 0.000 1.225 87 I CB 1.160 39.273 38.000 0.189 0.000 1.366 87 I HN 0.454 nan 8.210 nan 0.000 0.466 88 Y N 8.324 128.645 120.300 0.035 0.000 2.330 88 Y HA 0.652 5.199 4.550 -0.005 0.000 0.336 88 Y C -1.096 174.911 175.900 0.179 0.000 1.036 88 Y CA -0.954 57.126 58.100 -0.033 0.000 1.125 88 Y CB 1.036 39.296 38.460 -0.333 0.000 1.194 88 Y HN 0.424 nan 8.280 nan 0.000 0.469 89 F N 3.446 123.035 119.950 -0.602 0.000 2.591 89 F HA 0.644 5.168 4.527 -0.004 0.000 0.309 89 F C -1.601 173.992 175.800 -0.345 0.000 1.098 89 F CA -1.076 56.752 58.000 -0.286 0.000 0.937 89 F CB 1.368 40.418 39.000 0.083 0.000 1.250 89 F HN 0.560 nan 8.300 nan 0.000 0.447 90 Q N 1.216 121.066 119.800 0.083 0.000 2.456 90 Q HA 0.886 5.223 4.340 -0.005 0.000 0.283 90 Q C -2.306 173.834 176.000 0.233 0.000 1.084 90 Q CA -1.274 54.589 55.803 0.100 0.000 0.801 90 Q CB 2.994 31.820 28.738 0.146 0.000 1.434 90 Q HN 0.659 nan 8.270 nan 0.000 0.419 91 V N 1.443 121.464 119.914 0.179 0.000 2.577 91 V HA 0.608 4.726 4.120 -0.005 0.000 0.303 91 V C -0.285 175.873 176.094 0.107 0.000 1.042 91 V CA -0.252 62.141 62.300 0.156 0.000 0.872 91 V CB 1.661 33.553 31.823 0.115 0.000 0.998 91 V HN 1.014 nan 8.190 nan 0.000 0.423 92 T N 1.132 115.746 114.554 0.101 0.000 2.950 92 T HA 0.456 4.803 4.350 -0.005 0.000 0.288 92 T C 0.857 175.573 174.700 0.026 0.000 1.035 92 T CA -0.663 61.483 62.100 0.076 0.000 1.028 92 T CB 1.930 70.863 68.868 0.108 0.000 1.109 92 T HN 0.510 nan 8.240 nan 0.000 0.514 93 R N 0.210 120.707 120.500 -0.005 0.000 2.193 93 R HA 0.251 4.588 4.340 -0.005 0.000 0.229 93 R C 1.157 177.439 176.300 -0.030 0.000 1.110 93 R CA 1.351 57.411 56.100 -0.068 0.000 0.988 93 R CB -0.781 29.437 30.300 -0.137 0.000 0.871 93 R HN 1.096 nan 8.270 nan 0.000 0.458 94 G N -1.631 107.185 108.800 0.027 0.000 2.331 94 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.479 94 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.479 94 G C -1.126 173.817 174.900 0.072 0.000 1.262 94 G CA -0.567 44.560 45.100 0.044 0.000 1.029 94 G HN 0.080 nan 8.290 nan 0.000 0.487 95 T N 0.609 115.206 114.554 0.071 0.000 2.771 95 T HA 0.757 5.104 4.350 -0.005 0.000 0.281 95 T C -0.198 174.546 174.700 0.073 0.000 0.982 95 T CA 0.340 62.490 62.100 0.083 0.000 0.978 95 T CB 1.377 70.294 68.868 0.082 0.000 0.930 95 T HN 1.147 nan 8.240 nan 0.000 0.447 96 S N 2.778 118.531 115.700 0.088 0.000 2.543 96 S HA 0.544 5.012 4.470 -0.005 0.000 0.274 96 S C -2.851 171.808 174.600 0.098 0.000 1.149 96 S CA -1.224 57.025 58.200 0.082 0.000 0.866 96 S CB 1.274 64.521 63.200 0.079 0.000 1.111 96 S HN 0.336 nan 8.310 nan 0.000 0.457 97 P HA 0.106 nan 4.420 nan 0.000 0.264 97 P C -0.728 176.646 177.300 0.123 0.000 1.183 97 P CA -0.073 63.080 63.100 0.088 0.000 0.763 97 P CB 0.227 31.969 31.700 0.070 0.000 0.807 98 R N 2.497 123.078 120.500 0.135 0.000 2.473 98 R HA 0.353 4.690 4.340 -0.005 0.000 0.315 98 R C -0.741 175.697 176.300 0.230 0.000 0.972 98 R CA 0.384 56.609 56.100 0.208 0.000 1.047 98 R CB -0.513 29.858 30.300 0.120 0.000 0.932 98 R HN 0.575 nan 8.270 nan 0.000 0.411 99 A N 3.777 126.768 122.820 0.285 0.000 2.555 99 A HA 0.237 4.554 4.320 -0.005 0.000 0.297 99 A C -0.707 176.893 177.584 0.027 0.000 1.060 99 A CA -0.829 51.331 52.037 0.205 0.000 0.710 99 A CB 0.954 20.030 19.000 0.126 0.000 1.282 99 A HN 0.917 nan 8.150 nan 0.000 0.399 100 H N 1.166 120.200 119.070 -0.060 0.000 2.319 100 H HA -0.125 4.428 4.556 -0.005 0.000 0.299 100 H C 1.717 176.889 175.328 -0.261 0.000 1.092 100 H CA 2.325 58.191 56.048 -0.305 0.000 1.302 100 H CB 0.111 29.816 29.762 -0.095 0.000 1.373 100 H HN 0.762 nan 8.280 nan 0.000 0.497 101 Q N 1.074 120.879 119.800 0.009 0.000 2.492 101 Q HA -0.049 4.289 4.340 -0.005 0.000 0.238 101 Q C -0.373 175.686 176.000 0.099 0.000 1.045 101 Q CA -0.224 55.565 55.803 -0.024 0.000 0.934 101 Q CB 0.272 28.982 28.738 -0.046 0.000 1.276 101 Q HN 0.141 nan 8.270 nan 0.000 0.521 102 F N 1.553 121.464 119.950 -0.065 0.000 2.563 102 F HA 0.207 4.732 4.527 -0.005 0.000 0.363 102 F C -1.544 174.237 175.800 -0.032 0.000 1.123 102 F CA -1.897 56.070 58.000 -0.055 0.000 1.307 102 F CB -0.977 38.004 39.000 -0.032 0.000 1.115 102 F HN 0.476 nan 8.300 nan 0.000 0.592 103 P HA 0.136 nan 4.420 nan 0.000 0.289 103 P C -0.428 176.924 177.300 0.088 0.000 1.299 103 P CA -0.500 62.655 63.100 0.092 0.000 0.766 103 P CB 0.547 32.280 31.700 0.055 0.000 1.226 104 E N 0.364 120.599 120.200 0.059 0.000 2.404 104 E HA 0.053 4.400 4.350 -0.005 0.000 0.261 104 E C 0.905 177.525 176.600 0.033 0.000 1.074 104 E CA -0.003 56.425 56.400 0.048 0.000 0.917 104 E CB -0.143 29.578 29.700 0.036 0.000 0.965 104 E HN 0.298 nan 8.360 nan 0.000 0.433 105 N N 0.780 119.497 118.700 0.029 0.000 2.626 105 N HA -0.074 4.663 4.740 -0.005 0.000 0.193 105 N C 0.799 176.309 175.510 -0.000 0.000 1.213 105 N CA 0.395 53.451 53.050 0.011 0.000 0.914 105 N CB 0.132 38.629 38.487 0.017 0.000 0.994 105 N HN 0.298 nan 8.380 nan 0.000 0.447 106 T N 0.317 114.875 114.554 0.006 0.000 3.067 106 T HA 0.048 4.395 4.350 -0.005 0.000 0.261 106 T C 0.903 175.601 174.700 -0.004 0.000 1.110 106 T CA 0.211 62.312 62.100 0.002 0.000 1.113 106 T CB 0.373 69.246 68.868 0.010 0.000 0.917 106 T HN -0.095 nan 8.240 nan 0.000 0.499 107 V N 2.942 122.854 119.914 -0.004 0.000 2.427 107 V HA 0.225 4.342 4.120 -0.005 0.000 0.268 107 V C 0.231 176.308 176.094 -0.028 0.000 1.046 107 V CA -0.560 61.736 62.300 -0.007 0.000 0.970 107 V CB 0.793 32.618 31.823 0.003 0.000 1.001 107 V HN 0.169 nan 8.190 nan 0.000 0.476 108 K N 6.942 127.324 120.400 -0.029 0.000 2.322 108 K HA 0.331 4.648 4.320 -0.005 0.000 0.283 108 K C -2.394 174.180 176.600 -0.042 0.000 1.042 108 K CA -1.259 54.997 56.287 -0.052 0.000 0.958 108 K CB 0.585 33.054 32.500 -0.050 0.000 0.984 108 K HN 0.397 nan 8.250 nan 0.000 0.473 109 P HA -0.024 nan 4.420 nan 0.000 0.268 109 P C -0.955 176.350 177.300 0.009 0.000 1.208 109 P CA -0.346 62.732 63.100 -0.037 0.000 0.777 109 P CB 0.578 32.234 31.700 -0.074 0.000 0.875 110 V N 4.016 123.972 119.914 0.070 0.000 2.394 110 V HA 0.350 4.467 4.120 -0.005 0.000 0.282 110 V C 0.374 176.578 176.094 0.184 0.000 1.031 110 V CA -0.269 62.117 62.300 0.143 0.000 0.881 110 V CB 0.904 32.842 31.823 0.191 0.000 0.982 110 V HN 0.371 nan 8.190 nan 0.000 0.451 111 I N 5.850 126.555 120.570 0.225 0.000 2.433 111 I HA 0.514 4.681 4.170 -0.005 0.000 0.292 111 I C -0.774 175.546 176.117 0.338 0.000 1.001 111 I CA -0.368 61.088 61.300 0.260 0.000 1.119 111 I CB 1.765 39.891 38.000 0.210 0.000 1.289 111 I HN 0.325 nan 8.210 nan 0.000 0.438 112 I N 4.698 125.475 120.570 0.344 0.000 2.533 112 I HA 0.597 4.764 4.170 -0.005 0.000 0.290 112 I C 0.039 176.402 176.117 0.409 0.000 1.056 112 I CA -0.254 61.266 61.300 0.367 0.000 1.057 112 I CB 1.835 40.032 38.000 0.329 0.000 1.240 112 I HN 0.658 nan 8.210 nan 0.000 0.423 113 G N 5.915 114.957 108.800 0.403 0.000 2.682 113 G HA2 0.733 4.690 3.960 -0.005 0.000 0.300 113 G HA3 0.733 4.690 3.960 -0.005 0.000 0.300 113 G C -1.835 173.337 174.900 0.454 0.000 1.391 113 G CA -0.365 44.982 45.100 0.412 0.000 0.990 113 G HN 0.556 nan 8.290 nan 0.000 0.501 114 Y N -1.273 119.204 120.300 0.295 0.000 2.705 114 Y HA 0.842 5.389 4.550 -0.004 0.000 0.332 114 Y C -0.147 175.869 175.900 0.193 0.000 1.221 114 Y CA -1.087 57.134 58.100 0.202 0.000 1.059 114 Y CB 1.012 39.561 38.460 0.149 0.000 1.298 114 Y HN 0.785 nan 8.280 nan 0.000 0.459 115 T N -0.620 114.061 114.554 0.213 0.000 2.942 115 T HA 0.694 5.041 4.350 -0.005 0.000 0.289 115 T C -1.228 173.486 174.700 0.023 0.000 1.044 115 T CA -0.969 61.159 62.100 0.047 0.000 1.023 115 T CB 2.275 71.174 68.868 0.052 0.000 1.123 115 T HN 0.867 nan 8.240 nan 0.000 0.512 116 K N 0.751 121.035 120.400 -0.194 0.000 2.513 116 K HA 0.278 4.596 4.320 -0.005 0.000 0.251 116 K C -0.977 175.467 176.600 -0.260 0.000 0.939 116 K CA -0.521 55.633 56.287 -0.221 0.000 0.793 116 K CB 1.972 34.253 32.500 -0.366 0.000 1.241 116 K HN 0.799 nan 8.250 nan 0.000 0.431 117 E N 2.258 122.389 120.200 -0.116 0.000 2.324 117 E HA 0.080 4.427 4.350 -0.005 0.000 0.271 117 E C -0.700 175.858 176.600 -0.071 0.000 1.028 117 E CA -0.187 56.165 56.400 -0.080 0.000 0.890 117 E CB 0.612 30.296 29.700 -0.027 0.000 1.004 117 E HN 0.305 nan 8.360 nan 0.000 0.431 118 N N 3.359 122.030 118.700 -0.048 0.000 2.616 118 N HA 0.180 4.918 4.740 -0.005 0.000 0.281 118 N C -2.859 172.671 175.510 0.033 0.000 1.145 118 N CA -1.617 51.444 53.050 0.017 0.000 0.919 118 N CB 1.365 39.902 38.487 0.084 0.000 1.509 118 N HN 0.140 nan 8.380 nan 0.000 0.537 119 P HA 0.168 nan 4.420 nan 0.000 0.272 119 P C -0.529 176.812 177.300 0.069 0.000 1.240 119 P CA -0.196 62.934 63.100 0.050 0.000 0.791 119 P CB 0.874 32.602 31.700 0.048 0.000 0.978 120 R N 1.572 122.126 120.500 0.089 0.000 2.585 120 R HA 0.093 4.430 4.340 -0.005 0.000 0.275 120 R C -1.529 174.817 176.300 0.076 0.000 1.018 120 R CA -0.967 55.200 56.100 0.112 0.000 1.072 120 R CB -0.576 29.815 30.300 0.152 0.000 0.953 120 R HN 0.428 nan 8.270 nan 0.000 0.419 121 P HA 0.032 nan 4.420 nan 0.000 0.230 121 P C 0.555 177.856 177.300 0.002 0.000 1.791 121 P CA 0.093 63.213 63.100 0.033 0.000 1.020 121 P CB 0.069 31.785 31.700 0.026 0.000 1.977 122 L N 0.480 121.710 121.223 0.013 0.000 1.978 122 L HA -0.235 4.103 4.340 -0.005 0.000 0.218 122 L C 2.626 179.484 176.870 -0.021 0.000 1.075 122 L CA 1.890 56.730 54.840 0.000 0.000 0.767 122 L CB -0.889 41.175 42.059 0.008 0.000 0.890 122 L HN 0.262 nan 8.230 nan 0.000 0.434 123 E N 0.543 120.730 120.200 -0.022 0.000 2.058 123 E HA -0.250 4.098 4.350 -0.005 0.000 0.194 123 E C 1.907 178.469 176.600 -0.063 0.000 0.997 123 E CA 1.845 58.225 56.400 -0.033 0.000 0.801 123 E CB -0.063 29.623 29.700 -0.024 0.000 0.746 123 E HN 0.567 nan 8.360 nan 0.000 0.450 124 N N 0.076 118.717 118.700 -0.098 0.000 2.120 124 N HA -0.147 4.591 4.740 -0.005 0.000 0.188 124 N C 2.096 177.529 175.510 -0.129 0.000 1.024 124 N CA 0.921 53.871 53.050 -0.167 0.000 0.852 124 N CB -0.091 38.208 38.487 -0.314 0.000 1.003 124 N HN 0.145 nan 8.380 nan 0.000 0.424 125 L N 0.848 122.013 121.223 -0.096 0.000 2.079 125 L HA -0.176 4.161 4.340 -0.005 0.000 0.210 125 L C 2.451 179.280 176.870 -0.068 0.000 1.081 125 L CA 1.248 56.038 54.840 -0.082 0.000 0.752 125 L CB -0.333 41.690 42.059 -0.060 0.000 0.896 125 L HN 0.303 nan 8.230 nan 0.000 0.433 126 E N 0.015 120.182 120.200 -0.055 0.000 2.060 126 E HA -0.115 4.233 4.350 -0.005 0.000 0.189 126 E C 1.977 178.552 176.600 -0.041 0.000 0.974 126 E CA 0.535 56.909 56.400 -0.043 0.000 0.808 126 E CB 0.353 30.034 29.700 -0.033 0.000 0.768 126 E HN 0.242 nan 8.360 nan 0.000 0.453 127 K N -0.079 120.295 120.400 -0.044 0.000 2.356 127 K HA 0.153 4.470 4.320 -0.005 0.000 0.195 127 K C 0.658 177.235 176.600 -0.038 0.000 1.037 127 K CA 0.698 56.963 56.287 -0.036 0.000 1.014 127 K CB 1.028 33.507 32.500 -0.035 0.000 0.815 127 K HN 0.270 nan 8.250 nan 0.000 0.507 128 G N 1.466 110.233 108.800 -0.055 0.000 2.814 128 G HA2 -0.224 3.734 3.960 -0.005 0.000 0.677 128 G HA3 -0.224 3.734 3.960 -0.005 0.000 0.677 128 G C -0.308 174.551 174.900 -0.067 0.000 1.429 128 G CA -0.303 44.767 45.100 -0.050 0.000 0.868 128 G HN 0.213 nan 8.290 nan 0.000 0.553 129 V N -2.973 116.908 119.914 -0.056 0.000 3.126 129 V HA 0.940 5.057 4.120 -0.005 0.000 0.314 129 V C 0.165 176.270 176.094 0.018 0.000 1.138 129 V CA -1.235 61.041 62.300 -0.039 0.000 1.034 129 V CB 1.967 33.734 31.823 -0.093 0.000 1.075 129 V HN 1.000 nan 8.190 nan 0.000 0.442 130 K N 1.293 121.717 120.400 0.040 0.000 2.118 130 K HA 0.841 5.158 4.320 -0.005 0.000 0.267 130 K C -0.258 176.374 176.600 0.054 0.000 0.991 130 K CA -0.059 56.246 56.287 0.030 0.000 0.916 130 K CB 1.824 34.334 32.500 0.016 0.000 1.041 130 K HN 1.127 nan 8.250 nan 0.000 0.455 131 A N 1.077 123.894 122.820 -0.006 0.000 2.486 131 A HA 0.712 5.029 4.320 -0.005 0.000 0.289 131 A C -0.931 176.586 177.584 -0.112 0.000 1.176 131 A CA -0.609 51.410 52.037 -0.030 0.000 0.757 131 A CB 2.159 21.135 19.000 -0.039 0.000 1.337 131 A HN 0.565 nan 8.150 nan 0.000 0.423 132 T N -0.460 114.026 114.554 -0.114 0.000 2.916 132 T HA 0.617 4.964 4.350 -0.005 0.000 0.305 132 T C -1.601 173.051 174.700 -0.080 0.000 1.119 132 T CA -0.313 61.713 62.100 -0.123 0.000 1.008 132 T CB 0.322 69.180 68.868 -0.016 0.000 1.129 132 T HN 0.352 nan 8.240 nan 0.000 0.480 133 F N 2.813 122.812 119.950 0.081 0.000 2.412 133 F HA 0.626 5.151 4.527 -0.003 0.000 0.348 133 F C 0.309 176.210 175.800 0.169 0.000 1.102 133 F CA -0.533 57.556 58.000 0.148 0.000 1.196 133 F CB 1.292 40.355 39.000 0.106 0.000 1.144 133 F HN 0.202 nan 8.300 nan 0.000 0.541 134 V N 2.667 122.798 119.914 0.361 0.000 2.686 134 V HA 0.213 4.330 4.120 -0.005 0.000 0.306 134 V C -0.305 175.681 176.094 -0.180 0.000 1.065 134 V CA -1.301 61.065 62.300 0.109 0.000 0.894 134 V CB 1.868 33.727 31.823 0.060 0.000 1.004 134 V HN 0.694 nan 8.190 nan 0.000 0.424 135 E N 2.606 122.617 120.200 -0.315 0.000 2.414 135 E HA 0.021 4.368 4.350 -0.005 0.000 0.263 135 E C -0.527 175.897 176.600 -0.294 0.000 1.000 135 E CA -0.212 55.845 56.400 -0.572 0.000 0.914 135 E CB 0.640 30.172 29.700 -0.280 0.000 0.948 135 E HN 0.679 nan 8.360 nan 0.000 0.444 136 D N 4.523 124.753 120.400 -0.282 0.000 2.352 136 D HA 0.068 4.705 4.640 -0.005 0.000 0.245 136 D C 0.418 176.672 176.300 -0.077 0.000 1.224 136 D CA -0.155 53.768 54.000 -0.130 0.000 0.879 136 D CB 0.345 41.080 40.800 -0.108 0.000 1.057 136 D HN 0.515 nan 8.370 nan 0.000 0.491 137 I N 0.535 121.081 120.570 -0.040 0.000 3.927 137 I HA 0.316 4.483 4.170 -0.005 0.000 0.332 137 I C 0.677 176.814 176.117 0.033 0.000 1.485 137 I CA -0.721 60.573 61.300 -0.009 0.000 1.131 137 I CB 0.188 38.180 38.000 -0.013 0.000 1.092 137 I HN -0.113 nan 8.210 nan 0.000 0.410 138 R N 1.966 122.500 120.500 0.056 0.000 2.649 138 R HA 0.177 4.514 4.340 -0.005 0.000 0.270 138 R C -0.041 176.399 176.300 0.233 0.000 1.105 138 R CA -0.622 55.562 56.100 0.139 0.000 1.193 138 R CB 0.323 30.723 30.300 0.166 0.000 1.120 138 R HN 0.450 nan 8.270 nan 0.000 0.561 139 W N 1.567 122.863 121.300 -0.007 0.000 1.979 139 W HA 0.032 4.690 4.660 -0.003 0.000 0.359 139 W C -0.168 176.346 176.519 -0.009 0.000 1.354 139 W CA -0.576 56.767 57.345 -0.002 0.000 1.359 139 W CB -0.296 29.171 29.460 0.012 0.000 1.248 139 W HN 0.442 nan 8.180 nan 0.000 0.641 140 L N 1.990 123.102 121.223 -0.186 0.000 2.685 140 L HA 0.222 4.560 4.340 -0.005 0.000 0.233 140 L C 1.104 177.635 176.870 -0.565 0.000 1.173 140 L CA 0.020 54.681 54.840 -0.299 0.000 0.961 140 L CB -0.538 41.426 42.059 -0.158 0.000 1.217 140 L HN 0.198 nan 8.230 nan 0.000 0.478 141 R N -0.602 119.177 120.500 -1.201 0.000 3.026 141 R HA 0.224 4.561 4.340 -0.005 0.000 0.317 141 R C 0.544 176.439 176.300 -0.674 0.000 1.278 141 R CA -0.181 55.291 56.100 -1.046 0.000 1.407 141 R CB -0.083 29.395 30.300 -1.369 0.000 1.368 141 R HN 0.158 nan 8.270 nan 0.000 0.612 142 C N 0.768 119.869 119.300 -0.332 0.000 2.491 142 C HA -0.059 4.398 4.460 -0.005 0.000 0.277 142 C C 1.956 176.930 174.990 -0.026 0.000 1.455 142 C CA 0.504 59.500 59.018 -0.036 0.000 1.758 142 C CB -0.541 27.184 27.740 -0.026 0.000 1.745 142 C HN 0.592 nan 8.230 nan 0.000 0.558 143 D N 0.925 121.272 120.400 -0.089 0.000 2.312 143 D HA -0.056 4.581 4.640 -0.005 0.000 0.211 143 D C 0.599 176.887 176.300 -0.021 0.000 0.964 143 D CA 0.668 54.635 54.000 -0.056 0.000 0.877 143 D CB -0.113 40.643 40.800 -0.073 0.000 0.924 143 D HN 0.422 nan 8.370 nan 0.000 0.515 144 I N 0.987 121.568 120.570 0.017 0.000 2.371 144 I HA 0.085 4.252 4.170 -0.005 0.000 0.290 144 I C 0.774 176.963 176.117 0.120 0.000 1.028 144 I CA -0.597 60.753 61.300 0.084 0.000 1.345 144 I CB 1.317 39.428 38.000 0.185 0.000 1.407 144 I HN -0.272 nan 8.210 nan 0.000 0.501 145 K N 6.148 126.562 120.400 0.024 0.000 2.187 145 K HA 0.152 4.469 4.320 -0.005 0.000 0.242 145 K C 0.143 176.770 176.600 0.045 0.000 1.179 145 K CA -0.221 56.032 56.287 -0.056 0.000 1.097 145 K CB 0.210 32.536 32.500 -0.288 0.000 1.634 145 K HN 0.779 nan 8.250 nan 0.000 0.335 146 S N 1.643 117.469 115.700 0.210 0.000 2.730 146 S HA 0.272 4.739 4.470 -0.005 0.000 0.284 146 S C 0.956 175.723 174.600 0.278 0.000 1.153 146 S CA -0.874 57.462 58.200 0.227 0.000 0.995 146 S CB 0.888 64.196 63.200 0.180 0.000 1.058 146 S HN 0.500 nan 8.310 nan 0.000 0.552 147 L N 0.511 121.835 121.223 0.168 0.000 2.599 147 L HA 0.198 4.535 4.340 -0.005 0.000 0.230 147 L C 0.864 177.721 176.870 -0.021 0.000 1.141 147 L CA 0.122 55.008 54.840 0.077 0.000 0.877 147 L CB -0.678 41.420 42.059 0.066 0.000 1.009 147 L HN 0.665 nan 8.230 nan 0.000 0.447 148 N N 1.405 120.053 118.700 -0.088 0.000 2.671 148 N HA 0.107 4.844 4.740 -0.005 0.000 0.274 148 N C 0.332 175.748 175.510 -0.157 0.000 1.188 148 N CA -0.013 52.908 53.050 -0.215 0.000 1.065 148 N CB 0.439 38.618 38.487 -0.514 0.000 1.415 148 N HN 0.339 nan 8.380 nan 0.000 0.511 149 L N 1.994 123.162 121.223 -0.091 0.000 3.014 149 L HA 0.099 4.436 4.340 -0.005 0.000 0.263 149 L C 1.560 178.397 176.870 -0.055 0.000 1.207 149 L CA -0.108 54.704 54.840 -0.046 0.000 1.017 149 L CB 0.292 42.331 42.059 -0.032 0.000 1.360 149 L HN 0.387 nan 8.230 nan 0.000 0.560 150 L N 0.631 121.808 121.223 -0.077 0.000 2.093 150 L HA 0.013 4.350 4.340 -0.005 0.000 0.208 150 L C 2.284 179.128 176.870 -0.045 0.000 1.085 150 L CA 2.037 56.838 54.840 -0.065 0.000 0.755 150 L CB -0.858 41.156 42.059 -0.076 0.000 0.904 150 L HN 0.216 nan 8.230 nan 0.000 0.435 151 G N -1.026 107.752 108.800 -0.036 0.000 2.440 151 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.218 151 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.218 151 G C 1.593 176.487 174.900 -0.009 0.000 1.154 151 G CA 0.880 45.972 45.100 -0.014 0.000 0.767 151 G HN 0.599 nan 8.290 nan 0.000 0.552 152 A N -0.083 122.735 122.820 -0.003 0.000 1.930 152 A HA 0.166 4.483 4.320 -0.005 0.000 0.217 152 A C 2.600 180.174 177.584 -0.017 0.000 1.175 152 A CA 1.609 53.647 52.037 0.000 0.000 0.627 152 A CB -0.534 18.478 19.000 0.019 0.000 0.815 152 A HN 0.242 nan 8.150 nan 0.000 0.443 153 V N 0.293 120.189 119.914 -0.030 0.000 2.255 153 V HA -0.295 3.822 4.120 -0.005 0.000 0.247 153 V C 2.585 178.657 176.094 -0.035 0.000 1.051 153 V CA 2.206 64.481 62.300 -0.043 0.000 1.018 153 V CB -0.778 31.013 31.823 -0.054 0.000 0.641 153 V HN 0.592 nan 8.190 nan 0.000 0.445 154 L N -0.194 121.012 121.223 -0.028 0.000 2.093 154 L HA -0.125 4.213 4.340 -0.005 0.000 0.208 154 L C 2.687 179.551 176.870 -0.009 0.000 1.085 154 L CA 1.417 56.245 54.840 -0.020 0.000 0.755 154 L CB -0.810 41.238 42.059 -0.018 0.000 0.904 154 L HN 0.358 nan 8.230 nan 0.000 0.435 155 A N 0.350 123.165 122.820 -0.008 0.000 1.873 155 A HA -0.247 4.070 4.320 -0.005 0.000 0.215 155 A C 2.333 179.918 177.584 0.002 0.000 1.186 155 A CA 1.992 54.029 52.037 0.001 0.000 0.616 155 A CB -0.408 18.593 19.000 0.001 0.000 0.823 155 A HN 0.233 nan 8.150 nan 0.000 0.442 156 K N -0.425 119.968 120.400 -0.012 0.000 2.057 156 K HA -0.203 4.114 4.320 -0.005 0.000 0.207 156 K C 2.219 178.821 176.600 0.004 0.000 1.049 156 K CA 1.901 58.175 56.287 -0.022 0.000 0.931 156 K CB -0.274 32.195 32.500 -0.052 0.000 0.714 156 K HN 0.424 nan 8.250 nan 0.000 0.440 157 Q N 1.019 120.816 119.800 -0.005 0.000 2.084 157 Q HA -0.189 4.149 4.340 -0.005 0.000 0.202 157 Q C 1.878 177.914 176.000 0.060 0.000 0.978 157 Q CA 2.186 57.998 55.803 0.016 0.000 0.844 157 Q CB -0.222 28.508 28.738 -0.013 0.000 0.898 157 Q HN 0.533 nan 8.270 nan 0.000 0.426 158 E N -0.896 119.326 120.200 0.037 0.000 2.058 158 E HA -0.227 4.120 4.350 -0.005 0.000 0.194 158 E C 1.756 178.385 176.600 0.048 0.000 0.997 158 E CA 1.234 57.658 56.400 0.040 0.000 0.801 158 E CB -0.312 29.407 29.700 0.031 0.000 0.746 158 E HN 0.460 nan 8.360 nan 0.000 0.450 159 A N 1.129 123.977 122.820 0.046 0.000 1.902 159 A HA -0.249 4.068 4.320 -0.005 0.000 0.217 159 A C 2.224 179.841 177.584 0.056 0.000 1.181 159 A CA 1.763 53.824 52.037 0.040 0.000 0.623 159 A CB -1.044 17.970 19.000 0.023 0.000 0.818 159 A HN 0.552 nan 8.150 nan 0.000 0.443 160 H N -0.031 119.030 119.070 -0.016 0.000 2.352 160 H HA -0.114 4.439 4.556 -0.005 0.000 0.299 160 H C 1.821 177.150 175.328 0.002 0.000 1.097 160 H CA 1.994 58.037 56.048 -0.009 0.000 1.311 160 H CB -0.041 29.710 29.762 -0.019 0.000 1.377 160 H HN 0.645 nan 8.280 nan 0.000 0.504 161 E N 0.279 120.524 120.200 0.074 0.000 2.204 161 E HA -0.109 4.238 4.350 -0.005 0.000 0.194 161 E C 1.711 178.296 176.600 -0.025 0.000 0.989 161 E CA 0.668 57.079 56.400 0.019 0.000 0.824 161 E CB 0.162 29.896 29.700 0.057 0.000 0.756 161 E HN 0.407 nan 8.360 nan 0.000 0.477 162 K N -0.487 119.903 120.400 -0.017 0.000 2.458 162 K HA 0.094 4.411 4.320 -0.005 0.000 0.194 162 K C 0.698 177.274 176.600 -0.040 0.000 1.024 162 K CA 0.387 56.663 56.287 -0.019 0.000 1.108 162 K CB 0.749 33.249 32.500 -0.001 0.000 0.846 162 K HN 0.173 nan 8.250 nan 0.000 0.518 163 G N 1.073 109.822 108.800 -0.086 0.000 2.221 163 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.265 163 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.265 163 G C 0.068 174.950 174.900 -0.030 0.000 1.041 163 G CA -0.021 45.024 45.100 -0.092 0.000 0.807 163 G HN 0.345 nan 8.290 nan 0.000 0.502 164 C N -1.485 117.812 119.300 -0.005 0.000 2.399 164 C HA 0.602 5.059 4.460 -0.005 0.000 0.348 164 C C 1.564 176.613 174.990 0.098 0.000 1.183 164 C CA -0.167 58.878 59.018 0.045 0.000 2.023 164 C CB 1.196 28.952 27.740 0.027 0.000 2.361 164 C HN 0.447 nan 8.230 nan 0.000 0.521 165 Y N 0.918 121.227 120.300 0.015 0.000 2.286 165 Y HA 0.123 4.670 4.550 -0.005 0.000 0.293 165 Y C 0.958 176.887 175.900 0.048 0.000 1.124 165 Y CA 1.634 59.757 58.100 0.038 0.000 1.178 165 Y CB 0.166 38.647 38.460 0.035 0.000 1.010 165 Y HN 0.766 nan 8.280 nan 0.000 0.536 166 E N 0.072 120.298 120.200 0.043 0.000 2.356 166 E HA 0.599 4.946 4.350 -0.005 0.000 0.275 166 E C -1.566 175.044 176.600 0.017 0.000 0.904 166 E CA -0.749 55.636 56.400 -0.024 0.000 0.757 166 E CB 1.728 31.476 29.700 0.080 0.000 1.232 166 E HN 0.178 nan 8.360 nan 0.000 0.442 167 A N 4.539 127.365 122.820 0.010 0.000 2.276 167 A HA 0.566 4.883 4.320 -0.005 0.000 0.300 167 A C -0.373 177.252 177.584 0.067 0.000 1.235 167 A CA -0.477 51.582 52.037 0.038 0.000 0.867 167 A CB -0.091 18.928 19.000 0.032 0.000 1.137 167 A HN 0.611 nan 8.150 nan 0.000 0.527 168 I N 3.743 124.374 120.570 0.102 0.000 2.325 168 I HA 0.205 4.373 4.170 -0.005 0.000 0.291 168 I C -0.258 176.024 176.117 0.275 0.000 1.019 168 I CA -0.026 61.380 61.300 0.176 0.000 1.302 168 I CB 0.973 39.086 38.000 0.189 0.000 1.401 168 I HN 0.524 nan 8.210 nan 0.000 0.485 169 L N 6.932 128.252 121.223 0.162 0.000 2.379 169 L HA 0.508 4.845 4.340 -0.005 0.000 0.269 169 L C -0.535 176.402 176.870 0.111 0.000 1.084 169 L CA -0.751 54.141 54.840 0.086 0.000 0.802 169 L CB 1.001 43.057 42.059 -0.004 0.000 1.175 169 L HN 0.660 nan 8.230 nan 0.000 0.448 170 H N -0.332 118.734 119.070 -0.006 0.000 2.865 170 H HA 0.635 5.188 4.556 -0.005 0.000 0.362 170 H C -1.194 174.101 175.328 -0.056 0.000 1.114 170 H CA -1.035 54.974 56.048 -0.063 0.000 1.208 170 H CB 1.404 31.086 29.762 -0.134 0.000 1.727 170 H HN 0.421 nan 8.280 nan 0.000 0.534 171 R N 2.400 122.907 120.500 0.012 0.000 2.439 171 R HA 0.263 4.601 4.340 -0.005 0.000 0.310 171 R C -0.594 175.725 176.300 0.032 0.000 0.955 171 R CA -0.788 55.303 56.100 -0.015 0.000 0.853 171 R CB 0.565 30.843 30.300 -0.036 0.000 1.171 171 R HN 0.962 nan 8.270 nan 0.000 0.449 172 N N 2.958 121.683 118.700 0.042 0.000 2.740 172 N HA -0.290 4.447 4.740 -0.005 0.000 0.248 172 N C -0.375 175.165 175.510 0.051 0.000 1.062 172 N CA 1.438 54.512 53.050 0.041 0.000 0.704 172 N CB -1.270 37.227 38.487 0.018 0.000 0.968 172 N HN 1.048 nan 8.380 nan 0.000 0.547 173 N N -2.723 116.042 118.700 0.107 0.000 2.815 173 N HA -0.222 4.515 4.740 -0.005 0.000 0.247 173 N C -1.227 174.260 175.510 -0.037 0.000 1.030 173 N CA 1.547 54.606 53.050 0.016 0.000 0.881 173 N CB -0.930 37.556 38.487 -0.000 0.000 1.134 173 N HN 0.457 nan 8.380 nan 0.000 0.582 174 T N 1.046 115.606 114.554 0.011 0.000 2.744 174 T HA 0.376 4.723 4.350 -0.005 0.000 0.291 174 T C 0.372 175.054 174.700 -0.030 0.000 0.957 174 T CA -0.442 61.646 62.100 -0.021 0.000 1.002 174 T CB 2.093 70.966 68.868 0.008 0.000 0.919 174 T HN 0.037 nan 8.240 nan 0.000 0.468 175 V N 5.016 124.855 119.914 -0.124 0.000 2.540 175 V HA 0.093 4.210 4.120 -0.005 0.000 0.297 175 V C 1.609 177.587 176.094 -0.193 0.000 1.024 175 V CA 0.607 62.825 62.300 -0.136 0.000 1.105 175 V CB 0.506 32.184 31.823 -0.242 0.000 0.938 175 V HN 1.172 nan 8.190 nan 0.000 0.482 176 T N 2.391 116.844 114.554 -0.169 0.000 3.395 176 T HA 0.311 4.658 4.350 -0.005 0.000 0.230 176 T C 0.316 174.854 174.700 -0.271 0.000 0.958 176 T CA 0.299 62.187 62.100 -0.353 0.000 1.377 176 T CB 0.292 68.956 68.868 -0.340 0.000 1.124 176 T HN 0.761 nan 8.240 nan 0.000 0.425 177 E N -0.020 120.091 120.200 -0.149 0.000 2.421 177 E HA 0.609 4.957 4.350 -0.005 0.000 0.265 177 E C -0.453 176.147 176.600 -0.001 0.000 0.990 177 E CA -1.448 54.907 56.400 -0.076 0.000 0.874 177 E CB 0.704 30.358 29.700 -0.077 0.000 1.646 177 E HN 0.473 nan 8.360 nan 0.000 0.451 178 G N -0.276 108.544 108.800 0.033 0.000 2.502 178 G HA2 0.287 4.244 3.960 -0.005 0.000 0.305 178 G HA3 0.287 4.244 3.960 -0.005 0.000 0.305 178 G C 0.789 175.711 174.900 0.035 0.000 1.190 178 G CA -0.052 45.080 45.100 0.053 0.000 0.933 178 G HN 0.536 nan 8.290 nan 0.000 0.503 179 S N -1.195 114.521 115.700 0.026 0.000 2.419 179 S HA -0.120 4.347 4.470 -0.005 0.000 0.235 179 S C 1.446 176.061 174.600 0.025 0.000 1.019 179 S CA 1.532 59.743 58.200 0.017 0.000 0.982 179 S CB -0.166 63.034 63.200 -0.000 0.000 0.789 179 S HN 1.385 nan 8.310 nan 0.000 0.490 180 S N -0.019 115.697 115.700 0.026 0.000 2.701 180 S HA 0.578 5.045 4.470 -0.005 0.000 0.228 180 S C -0.296 174.347 174.600 0.071 0.000 0.948 180 S CA -0.090 58.138 58.200 0.048 0.000 1.129 180 S CB 0.059 63.276 63.200 0.029 0.000 1.352 180 S HN 0.911 nan 8.310 nan 0.000 0.446 181 S N 0.361 116.110 115.700 0.081 0.000 2.611 181 S HA 0.611 5.078 4.470 -0.005 0.000 0.268 181 S C -1.430 173.232 174.600 0.104 0.000 1.156 181 S CA -0.984 57.288 58.200 0.119 0.000 0.817 181 S CB 0.401 63.694 63.200 0.156 0.000 1.122 181 S HN 0.368 nan 8.310 nan 0.000 0.466 182 N N -0.534 118.252 118.700 0.143 0.000 2.489 182 N HA 0.712 5.449 4.740 -0.005 0.000 0.284 182 N C -1.366 174.218 175.510 0.123 0.000 1.158 182 N CA -0.752 52.350 53.050 0.087 0.000 0.965 182 N CB 1.615 40.146 38.487 0.073 0.000 1.195 182 N HN 0.525 nan 8.380 nan 0.000 0.506 183 V N 1.846 121.747 119.914 -0.022 0.000 2.540 183 V HA 0.504 4.621 4.120 -0.005 0.000 0.302 183 V C -1.067 174.962 176.094 -0.107 0.000 1.035 183 V CA -0.591 61.733 62.300 0.040 0.000 0.873 183 V CB 0.535 32.408 31.823 0.082 0.000 0.992 183 V HN 0.504 nan 8.190 nan 0.000 0.428 184 F N 1.788 121.633 119.950 -0.175 0.000 2.532 184 F HA 0.837 5.361 4.527 -0.004 0.000 0.321 184 F C 0.697 176.326 175.800 -0.285 0.000 1.089 184 F CA -0.498 57.316 58.000 -0.310 0.000 0.926 184 F CB 2.414 40.799 39.000 -1.025 0.000 1.168 184 F HN 0.592 nan 8.300 nan 0.000 0.459 185 G N 2.350 111.158 108.800 0.013 0.000 2.482 185 G HA2 0.755 4.712 3.960 -0.005 0.000 0.317 185 G HA3 0.755 4.712 3.960 -0.005 0.000 0.317 185 G C -1.559 173.333 174.900 -0.014 0.000 1.241 185 G CA -0.649 44.332 45.100 -0.198 0.000 0.967 185 G HN 0.542 nan 8.290 nan 0.000 0.482 186 I N 0.628 121.206 120.570 0.013 0.000 2.465 186 I HA 0.494 4.661 4.170 -0.005 0.000 0.291 186 I C -0.380 175.776 176.117 0.065 0.000 1.014 186 I CA -0.836 60.506 61.300 0.070 0.000 1.093 186 I CB 2.537 40.599 38.000 0.102 0.000 1.267 186 I HN 0.390 nan 8.210 nan 0.000 0.431 187 K N 5.230 125.699 120.400 0.115 0.000 2.565 187 K HA 0.331 4.649 4.320 -0.005 0.000 0.249 187 K C -1.000 175.650 176.600 0.084 0.000 0.958 187 K CA -0.341 56.001 56.287 0.092 0.000 0.806 187 K CB 0.995 33.526 32.500 0.052 0.000 1.194 187 K HN 0.502 nan 8.250 nan 0.000 0.434 188 D N 3.881 124.318 120.400 0.063 0.000 2.708 188 D HA -0.184 4.454 4.640 -0.005 0.000 0.236 188 D C 0.578 176.864 176.300 -0.023 0.000 1.146 188 D CA 2.017 56.050 54.000 0.056 0.000 0.662 188 D CB -1.206 39.627 40.800 0.055 0.000 1.059 188 D HN 1.122 nan 8.370 nan 0.000 0.428 189 G N -0.815 107.901 108.800 -0.141 0.000 2.168 189 G HA2 -0.330 3.628 3.960 -0.005 0.000 0.257 189 G HA3 -0.330 3.628 3.960 -0.005 0.000 0.257 189 G C 0.354 174.851 174.900 -0.671 0.000 0.997 189 G CA 0.525 45.248 45.100 -0.628 0.000 0.708 189 G HN 0.567 nan 8.290 nan 0.000 0.520 190 I N -0.284 120.053 120.570 -0.389 0.000 2.493 190 I HA 0.576 4.743 4.170 -0.005 0.000 0.298 190 I C -0.022 175.824 176.117 -0.451 0.000 0.998 190 I CA -1.260 59.782 61.300 -0.431 0.000 1.137 190 I CB 1.814 39.581 38.000 -0.388 0.000 1.310 190 I HN 0.033 nan 8.210 nan 0.000 0.445 191 L N 7.200 128.154 121.223 -0.449 0.000 2.272 191 L HA 0.451 4.788 4.340 -0.005 0.000 0.289 191 L C -1.376 175.308 176.870 -0.311 0.000 1.032 191 L CA 0.024 54.734 54.840 -0.217 0.000 0.810 191 L CB 0.249 42.288 42.059 -0.034 0.000 1.205 191 L HN 0.298 nan 8.230 nan 0.000 0.422 192 Y N 3.026 123.368 120.300 0.071 0.000 2.409 192 Y HA 0.731 5.278 4.550 -0.006 0.000 0.339 192 Y C 0.461 176.483 175.900 0.204 0.000 1.033 192 Y CA -0.544 57.628 58.100 0.119 0.000 1.094 192 Y CB 2.267 40.772 38.460 0.075 0.000 1.210 192 Y HN 0.584 nan 8.280 nan 0.000 0.456 193 T N 1.612 116.319 114.554 0.256 0.000 2.942 193 T HA 0.136 4.483 4.350 -0.005 0.000 0.327 193 T C -1.550 173.123 174.700 -0.046 0.000 1.360 193 T CA -0.688 61.394 62.100 -0.030 0.000 1.055 193 T CB 0.563 69.037 68.868 -0.657 0.000 1.261 193 T HN 0.749 nan 8.240 nan 0.000 0.485 194 H N 4.668 123.590 119.070 -0.246 0.000 3.064 194 H HA 0.169 4.724 4.556 -0.003 0.000 0.329 194 H C -2.170 173.074 175.328 -0.140 0.000 1.020 194 H CA -0.401 55.522 56.048 -0.208 0.000 1.402 194 H CB 1.007 30.615 29.762 -0.257 0.000 1.379 194 H HN 0.358 nan 8.280 nan 0.000 0.594 195 P HA 0.051 nan 4.420 nan 0.000 0.272 195 P C -1.033 176.323 177.300 0.094 0.000 1.240 195 P CA -0.458 62.615 63.100 -0.045 0.000 0.791 195 P CB 0.445 32.071 31.700 -0.122 0.000 0.978 196 A N 2.046 124.889 122.820 0.039 0.000 2.922 196 A HA 0.240 4.557 4.320 -0.005 0.000 0.298 196 A C 0.629 178.227 177.584 0.024 0.000 1.588 196 A CA -0.340 51.718 52.037 0.034 0.000 1.288 196 A CB -1.588 17.419 19.000 0.012 0.000 1.130 196 A HN 0.660 nan 8.150 nan 0.000 0.557 197 N N 0.259 118.989 118.700 0.049 0.000 3.124 197 N HA 0.198 4.935 4.740 -0.005 0.000 0.350 197 N C 0.243 175.740 175.510 -0.022 0.000 1.411 197 N CA -0.974 52.085 53.050 0.015 0.000 0.729 197 N CB -0.035 38.470 38.487 0.030 0.000 1.379 197 N HN 0.047 nan 8.380 nan 0.000 0.599 198 N N -0.565 118.105 118.700 -0.050 0.000 2.573 198 N HA 0.017 4.754 4.740 -0.005 0.000 0.187 198 N C 0.838 176.273 175.510 -0.126 0.000 1.107 198 N CA 0.595 53.580 53.050 -0.107 0.000 0.918 198 N CB -0.292 38.112 38.487 -0.139 0.000 0.966 198 N HN 0.479 nan 8.380 nan 0.000 0.448 199 M N -0.012 119.530 119.600 -0.096 0.000 2.506 199 M HA 0.212 4.689 4.480 -0.005 0.000 0.260 199 M C 0.810 176.983 176.300 -0.212 0.000 1.104 199 M CA 0.425 55.628 55.300 -0.160 0.000 1.112 199 M CB -0.472 32.012 32.600 -0.195 0.000 1.401 199 M HN 0.068 nan 8.290 nan 0.000 0.473 200 I N -2.973 117.496 120.570 -0.168 0.000 3.095 200 I HA 0.588 4.755 4.170 -0.005 0.000 0.310 200 I C -1.008 175.066 176.117 -0.071 0.000 1.196 200 I CA -1.446 59.767 61.300 -0.145 0.000 0.985 200 I CB 1.965 39.845 38.000 -0.199 0.000 1.250 200 I HN -0.182 nan 8.210 nan 0.000 0.446 201 L N 2.816 124.013 121.223 -0.043 0.000 2.331 201 L HA 0.368 4.705 4.340 -0.005 0.000 0.278 201 L C 0.275 177.132 176.870 -0.021 0.000 1.106 201 L CA 0.158 54.983 54.840 -0.025 0.000 0.824 201 L CB 0.694 42.748 42.059 -0.009 0.000 1.142 201 L HN 0.696 nan 8.230 nan 0.000 0.443 202 K N 4.486 124.873 120.400 -0.021 0.000 2.127 202 K HA 0.291 4.608 4.320 -0.005 0.000 0.261 202 K C 0.175 176.773 176.600 -0.003 0.000 1.129 202 K CA -0.148 56.134 56.287 -0.007 0.000 0.993 202 K CB -0.232 32.261 32.500 -0.012 0.000 1.410 202 K HN 0.914 nan 8.250 nan 0.000 0.380 203 G N 3.506 112.324 108.800 0.030 0.000 2.432 203 G HA2 -0.013 3.944 3.960 -0.005 0.000 0.239 203 G HA3 -0.013 3.944 3.960 -0.005 0.000 0.239 203 G C 1.069 175.998 174.900 0.048 0.000 1.291 203 G CA -0.674 44.458 45.100 0.054 0.000 0.863 203 G HN 0.546 nan 8.290 nan 0.000 0.560 204 I N 1.824 122.389 120.570 -0.009 0.000 2.252 204 I HA -0.119 4.048 4.170 -0.005 0.000 0.245 204 I C 2.844 179.039 176.117 0.130 0.000 1.102 204 I CA 1.336 62.609 61.300 -0.046 0.000 1.385 204 I CB -1.485 36.309 38.000 -0.344 0.000 1.064 204 I HN 0.460 nan 8.210 nan 0.000 0.414 205 T N 0.830 115.522 114.554 0.231 0.000 2.746 205 T HA -0.195 4.152 4.350 -0.005 0.000 0.267 205 T C 2.034 176.919 174.700 0.307 0.000 1.039 205 T CA 1.266 63.565 62.100 0.333 0.000 1.142 205 T CB -0.297 68.752 68.868 0.301 0.000 0.866 205 T HN 0.294 nan 8.240 nan 0.000 0.444 206 R N 1.195 121.889 120.500 0.324 0.000 2.094 206 R HA -0.189 4.148 4.340 -0.005 0.000 0.239 206 R C 1.775 178.295 176.300 0.367 0.000 1.137 206 R CA 2.173 58.554 56.100 0.469 0.000 0.943 206 R CB -0.391 30.117 30.300 0.346 0.000 0.850 206 R HN 0.272 nan 8.270 nan 0.000 0.433 207 D N -0.137 120.399 120.400 0.227 0.000 2.144 207 D HA -0.108 4.530 4.640 -0.005 0.000 0.200 207 D C 2.003 178.403 176.300 0.167 0.000 0.978 207 D CA 1.116 55.215 54.000 0.164 0.000 0.833 207 D CB -0.167 40.684 40.800 0.086 0.000 0.961 207 D HN 0.115 nan 8.370 nan 0.000 0.470 208 V N 0.662 120.695 119.914 0.199 0.000 2.332 208 V HA -0.208 3.909 4.120 -0.005 0.000 0.248 208 V C 2.635 178.871 176.094 0.237 0.000 1.055 208 V CA 1.064 63.505 62.300 0.234 0.000 1.038 208 V CB -0.463 31.583 31.823 0.370 0.000 0.651 208 V HN 0.069 nan 8.190 nan 0.000 0.450 209 V N -0.341 119.705 119.914 0.221 0.000 2.407 209 V HA -0.236 3.881 4.120 -0.005 0.000 0.248 209 V C 2.155 178.299 176.094 0.085 0.000 1.055 209 V CA 2.059 64.413 62.300 0.090 0.000 1.049 209 V CB -0.414 31.328 31.823 -0.135 0.000 0.662 209 V HN 0.445 nan 8.190 nan 0.000 0.455 210 I N 0.278 120.945 120.570 0.161 0.000 2.226 210 I HA -0.230 3.937 4.170 -0.005 0.000 0.245 210 I C 2.675 178.857 176.117 0.109 0.000 1.100 210 I CA 1.400 62.797 61.300 0.162 0.000 1.374 210 I CB -0.580 37.541 38.000 0.203 0.000 1.057 210 I HN 0.289 nan 8.210 nan 0.000 0.413 211 A N -0.008 122.876 122.820 0.107 0.000 1.917 211 A HA -0.280 4.037 4.320 -0.005 0.000 0.219 211 A C 2.447 180.079 177.584 0.079 0.000 1.182 211 A CA 2.117 54.203 52.037 0.082 0.000 0.633 211 A CB -1.342 17.706 19.000 0.079 0.000 0.819 211 A HN 0.558 nan 8.150 nan 0.000 0.448 212 C N -1.213 118.145 119.300 0.097 0.000 2.429 212 C HA 0.055 4.512 4.460 -0.005 0.000 0.277 212 C C 3.327 178.365 174.990 0.080 0.000 1.262 212 C CA 0.734 59.806 59.018 0.091 0.000 1.733 212 C CB -1.404 26.406 27.740 0.116 0.000 2.010 212 C HN 0.714 nan 8.230 nan 0.000 0.483 213 A N 1.548 124.412 122.820 0.073 0.000 1.877 213 A HA -0.187 4.131 4.320 -0.005 0.000 0.216 213 A C 1.873 179.488 177.584 0.052 0.000 1.186 213 A CA 2.080 54.154 52.037 0.062 0.000 0.620 213 A CB -0.678 18.349 19.000 0.044 0.000 0.822 213 A HN 0.635 nan 8.150 nan 0.000 0.443 214 N N 0.321 119.050 118.700 0.047 0.000 2.094 214 N HA -0.182 4.555 4.740 -0.005 0.000 0.191 214 N C 1.564 177.100 175.510 0.044 0.000 1.023 214 N CA 1.813 54.886 53.050 0.038 0.000 0.857 214 N CB -0.527 37.983 38.487 0.037 0.000 1.013 214 N HN 0.706 nan 8.380 nan 0.000 0.426 215 E N 0.242 120.472 120.200 0.051 0.000 2.150 215 E HA -0.075 4.273 4.350 -0.005 0.000 0.193 215 E C 1.580 178.216 176.600 0.059 0.000 0.985 215 E CA 0.749 57.179 56.400 0.049 0.000 0.814 215 E CB -0.113 29.615 29.700 0.047 0.000 0.752 215 E HN 0.598 nan 8.360 nan 0.000 0.466 216 I N -1.857 118.762 120.570 0.082 0.000 3.861 216 I HA 0.151 4.318 4.170 -0.005 0.000 0.329 216 I C 0.352 176.550 176.117 0.135 0.000 1.321 216 I CA -0.104 61.264 61.300 0.114 0.000 1.126 216 I CB -0.164 37.930 38.000 0.157 0.000 1.018 216 I HN 0.025 nan 8.210 nan 0.000 0.407 217 N N 2.152 120.905 118.700 0.087 0.000 2.740 217 N HA -0.217 4.521 4.740 -0.005 0.000 0.248 217 N C -0.139 175.400 175.510 0.049 0.000 1.062 217 N CA 0.275 53.364 53.050 0.065 0.000 0.704 217 N CB -0.453 38.076 38.487 0.070 0.000 0.968 217 N HN 0.646 nan 8.380 nan 0.000 0.547 218 M N 1.371 120.977 119.600 0.010 0.000 2.180 218 M HA 0.419 4.896 4.480 -0.005 0.000 0.350 218 M C -2.419 173.792 176.300 -0.150 0.000 1.125 218 M CA -1.532 53.682 55.300 -0.143 0.000 1.031 218 M CB 1.220 33.704 32.600 -0.193 0.000 1.623 218 M HN -0.102 nan 8.290 nan 0.000 0.451 219 P HA 0.125 nan 4.420 nan 0.000 0.268 219 P C -1.410 175.765 177.300 -0.207 0.000 1.205 219 P CA -0.302 62.696 63.100 -0.170 0.000 0.771 219 P CB 0.633 32.224 31.700 -0.183 0.000 0.858 220 V N 4.253 124.077 119.914 -0.149 0.000 2.531 220 V HA 0.354 4.472 4.120 -0.005 0.000 0.301 220 V C -0.046 175.965 176.094 -0.138 0.000 1.034 220 V CA -0.483 61.740 62.300 -0.128 0.000 0.865 220 V CB 1.771 33.586 31.823 -0.014 0.000 0.995 220 V HN 0.413 nan 8.190 nan 0.000 0.424 221 K N 3.235 123.506 120.400 -0.215 0.000 2.450 221 K HA 0.443 4.761 4.320 -0.005 0.000 0.257 221 K C -0.354 176.250 176.600 0.006 0.000 0.953 221 K CA -0.415 55.804 56.287 -0.114 0.000 0.844 221 K CB 1.929 34.337 32.500 -0.152 0.000 1.103 221 K HN 0.655 nan 8.250 nan 0.000 0.429 222 E N 3.786 123.997 120.200 0.019 0.000 1.979 222 E HA 0.082 4.429 4.350 -0.005 0.000 0.285 222 E C -0.456 176.147 176.600 0.006 0.000 1.188 222 E CA -0.218 56.193 56.400 0.018 0.000 1.214 222 E CB -0.349 29.349 29.700 -0.005 0.000 1.210 222 E HN 0.379 nan 8.360 nan 0.000 0.477 223 I N -1.269 119.351 120.570 0.083 0.000 2.545 223 I HA 0.535 4.703 4.170 -0.005 0.000 0.292 223 I C -2.839 173.297 176.117 0.031 0.000 1.040 223 I CA -3.097 58.228 61.300 0.042 0.000 1.068 223 I CB 1.848 39.915 38.000 0.112 0.000 1.251 223 I HN -0.096 nan 8.210 nan 0.000 0.424 224 P HA 0.332 nan 4.420 nan 0.000 0.274 224 P C -1.203 176.069 177.300 -0.046 0.000 1.231 224 P CA 0.079 63.050 63.100 -0.215 0.000 0.790 224 P CB 0.408 31.911 31.700 -0.328 0.000 0.951 225 F N -1.929 117.998 119.950 -0.039 0.000 2.593 225 F HA 0.704 5.227 4.527 -0.007 0.000 0.320 225 F C 0.459 176.239 175.800 -0.033 0.000 1.060 225 F CA -1.133 56.826 58.000 -0.068 0.000 0.940 225 F CB 0.457 39.389 39.000 -0.114 0.000 1.268 225 F HN 0.286 nan 8.300 nan 0.000 0.475 226 T N -2.862 111.784 114.554 0.152 0.000 2.847 226 T HA 0.269 4.616 4.350 -0.005 0.000 0.279 226 T C 1.276 176.006 174.700 0.050 0.000 0.984 226 T CA 0.165 62.298 62.100 0.055 0.000 0.988 226 T CB 1.130 70.040 68.868 0.071 0.000 1.040 226 T HN 0.952 nan 8.240 nan 0.000 0.528 227 T N -1.167 113.262 114.554 -0.208 0.000 2.720 227 T HA -0.244 4.103 4.350 -0.005 0.000 0.268 227 T C 1.665 176.224 174.700 -0.236 0.000 1.037 227 T CA 1.550 63.331 62.100 -0.533 0.000 1.144 227 T CB -1.062 67.045 68.868 -1.269 0.000 0.864 227 T HN 0.753 nan 8.240 nan 0.000 0.444 228 H N 1.588 120.581 119.070 -0.128 0.000 2.319 228 H HA -0.030 4.524 4.556 -0.003 0.000 0.299 228 H C 2.438 177.765 175.328 -0.000 0.000 1.092 228 H CA 1.913 57.934 56.048 -0.045 0.000 1.302 228 H CB -0.136 29.594 29.762 -0.054 0.000 1.373 228 H HN 0.618 nan 8.280 nan 0.000 0.497 229 E N 0.752 121.031 120.200 0.132 0.000 2.072 229 E HA -0.084 4.264 4.350 -0.005 0.000 0.191 229 E C 2.557 179.161 176.600 0.007 0.000 0.985 229 E CA 0.655 57.085 56.400 0.049 0.000 0.801 229 E CB -0.047 29.674 29.700 0.035 0.000 0.750 229 E HN 0.378 nan 8.360 nan 0.000 0.452 230 A N 1.434 124.333 122.820 0.131 0.000 1.927 230 A HA -0.212 4.106 4.320 -0.005 0.000 0.220 230 A C 2.169 179.812 177.584 0.098 0.000 1.185 230 A CA 1.335 53.453 52.037 0.135 0.000 0.639 230 A CB -0.770 18.512 19.000 0.472 0.000 0.820 230 A HN 0.175 nan 8.150 nan 0.000 0.451 231 L N -1.475 119.834 121.223 0.142 0.000 2.362 231 L HA -0.084 4.253 4.340 -0.005 0.000 0.219 231 L C 1.822 178.719 176.870 0.046 0.000 1.134 231 L CA 1.094 55.997 54.840 0.104 0.000 0.807 231 L CB -0.188 41.942 42.059 0.118 0.000 0.927 231 L HN 0.334 nan 8.230 nan 0.000 0.447 232 K N -0.937 119.475 120.400 0.020 0.000 2.372 232 K HA 0.193 4.510 4.320 -0.005 0.000 0.200 232 K C 0.324 176.905 176.600 -0.032 0.000 1.022 232 K CA -0.294 55.992 56.287 -0.002 0.000 1.125 232 K CB 0.417 32.915 32.500 -0.002 0.000 0.855 232 K HN 0.108 nan 8.250 nan 0.000 0.524 233 M N 1.488 121.054 119.600 -0.057 0.000 2.240 233 M HA -0.016 4.461 4.480 -0.005 0.000 0.333 233 M C 0.771 177.066 176.300 -0.008 0.000 1.110 233 M CA 0.604 55.858 55.300 -0.077 0.000 1.173 233 M CB 0.470 32.989 32.600 -0.136 0.000 1.458 233 M HN 0.014 nan 8.290 nan 0.000 0.458 234 D N 1.446 121.858 120.400 0.020 0.000 2.117 234 D HA -0.047 4.590 4.640 -0.005 0.000 0.198 234 D C -0.016 176.333 176.300 0.082 0.000 0.982 234 D CA 1.353 55.391 54.000 0.063 0.000 0.828 234 D CB 0.410 41.271 40.800 0.101 0.000 0.967 234 D HN 0.593 nan 8.370 nan 0.000 0.464 235 E N -0.530 119.725 120.200 0.091 0.000 2.408 235 E HA 0.531 4.878 4.350 -0.005 0.000 0.275 235 E C -1.018 175.641 176.600 0.099 0.000 0.935 235 E CA -0.783 55.694 56.400 0.128 0.000 0.775 235 E CB 2.790 32.618 29.700 0.213 0.000 1.277 235 E HN -0.164 nan 8.360 nan 0.000 0.455 236 L N 2.897 124.200 121.223 0.134 0.000 2.482 236 L HA 0.594 4.931 4.340 -0.005 0.000 0.263 236 L C -1.780 175.220 176.870 0.216 0.000 0.957 236 L CA -0.614 54.281 54.840 0.092 0.000 0.836 236 L CB 1.501 43.602 42.059 0.070 0.000 1.324 236 L HN 0.723 nan 8.230 nan 0.000 0.406 237 F N 2.863 122.913 119.950 0.167 0.000 2.662 237 F HA 0.840 5.364 4.527 -0.004 0.000 0.312 237 F C -0.844 175.087 175.800 0.219 0.000 1.113 237 F CA -1.147 56.936 58.000 0.138 0.000 0.951 237 F CB 1.249 40.287 39.000 0.064 0.000 1.344 237 F HN 0.201 nan 8.300 nan 0.000 0.462 238 V N -0.665 119.513 119.914 0.441 0.000 2.815 238 V HA 0.964 5.081 4.120 -0.005 0.000 0.314 238 V C -0.573 175.766 176.094 0.409 0.000 1.064 238 V CA -0.266 62.258 62.300 0.374 0.000 0.952 238 V CB 1.255 33.244 31.823 0.277 0.000 1.020 238 V HN 1.278 nan 8.190 nan 0.000 0.439 239 T N 0.134 114.915 114.554 0.378 0.000 2.876 239 T HA 0.895 5.242 4.350 -0.005 0.000 0.289 239 T C -0.313 174.524 174.700 0.230 0.000 1.014 239 T CA 0.117 62.390 62.100 0.287 0.000 0.986 239 T CB 1.432 70.519 68.868 0.365 0.000 1.021 239 T HN 2.151 nan 8.240 nan 0.000 0.458 240 S N 1.020 116.831 115.700 0.185 0.000 2.611 240 S HA 0.419 4.886 4.470 -0.005 0.000 0.268 240 S C 0.864 175.587 174.600 0.204 0.000 1.156 240 S CA -0.407 57.904 58.200 0.186 0.000 0.817 240 S CB 0.803 64.098 63.200 0.159 0.000 1.122 240 S HN 0.602 nan 8.310 nan 0.000 0.466 241 T N 1.742 116.429 114.554 0.222 0.000 2.699 241 T HA -0.098 4.250 4.350 -0.005 0.000 0.268 241 T C 1.963 176.776 174.700 0.189 0.000 1.036 241 T CA 2.628 64.883 62.100 0.258 0.000 1.147 241 T CB -0.928 68.063 68.868 0.205 0.000 0.862 241 T HN 0.952 nan 8.240 nan 0.000 0.446 242 T N -0.829 113.798 114.554 0.122 0.000 3.009 242 T HA 0.110 4.457 4.350 -0.005 0.000 0.258 242 T C 2.215 176.999 174.700 0.140 0.000 1.063 242 T CA 0.717 62.882 62.100 0.109 0.000 1.139 242 T CB -0.249 68.656 68.868 0.062 0.000 0.890 242 T HN 0.193 nan 8.240 nan 0.000 0.471 243 S N 0.996 116.790 115.700 0.157 0.000 2.489 243 S HA 0.088 4.555 4.470 -0.005 0.000 0.228 243 S C 0.851 175.482 174.600 0.051 0.000 0.995 243 S CA 0.442 58.733 58.200 0.152 0.000 0.934 243 S CB -0.283 63.059 63.200 0.238 0.000 0.771 243 S HN 0.717 nan 8.310 nan 0.000 0.522 244 E N 0.132 120.349 120.200 0.029 0.000 3.289 244 E HA -0.275 4.072 4.350 -0.005 0.000 0.386 244 E C -0.260 176.155 176.600 -0.308 0.000 1.526 244 E CA 1.511 57.787 56.400 -0.207 0.000 1.519 244 E CB -1.030 28.560 29.700 -0.183 0.000 1.657 244 E HN 0.337 nan 8.360 nan 0.000 0.479 245 I N 1.875 122.182 120.570 -0.439 0.000 2.361 245 I HA 0.171 4.338 4.170 -0.005 0.000 0.282 245 I C -0.419 175.577 176.117 -0.202 0.000 1.075 245 I CA -0.111 60.966 61.300 -0.373 0.000 1.205 245 I CB 1.105 38.708 38.000 -0.661 0.000 1.406 245 I HN 0.146 nan 8.210 nan 0.000 0.481 246 T N 7.281 121.816 114.554 -0.032 0.000 2.738 246 T HA 0.292 4.640 4.350 -0.005 0.000 0.298 246 T C -2.399 172.346 174.700 0.074 0.000 0.962 246 T CA -1.348 60.739 62.100 -0.023 0.000 0.972 246 T CB 0.794 69.633 68.868 -0.049 0.000 0.928 246 T HN 0.185 nan 8.240 nan 0.000 0.474 247 P HA 0.207 nan 4.420 nan 0.000 0.268 247 P C -0.778 176.575 177.300 0.088 0.000 1.205 247 P CA -0.378 62.787 63.100 0.107 0.000 0.771 247 P CB 0.550 32.275 31.700 0.042 0.000 0.858 248 V N 5.047 125.037 119.914 0.128 0.000 2.370 248 V HA 0.238 4.355 4.120 -0.005 0.000 0.283 248 V C 1.371 177.500 176.094 0.059 0.000 1.023 248 V CA -0.153 62.197 62.300 0.084 0.000 0.857 248 V CB 0.955 32.835 31.823 0.096 0.000 0.985 248 V HN 0.526 nan 8.190 nan 0.000 0.443 249 I N 1.031 121.619 120.570 0.031 0.000 4.139 249 I HA 0.553 4.720 4.170 -0.005 0.000 0.335 249 I C 0.489 176.611 176.117 0.008 0.000 1.327 249 I CA 0.276 61.590 61.300 0.023 0.000 1.112 249 I CB 0.597 38.606 38.000 0.015 0.000 1.058 249 I HN 0.619 nan 8.210 nan 0.000 0.396 250 E N 1.741 121.938 120.200 -0.006 0.000 2.335 250 E HA 0.564 4.911 4.350 -0.005 0.000 0.280 250 E C -1.712 174.850 176.600 -0.064 0.000 0.918 250 E CA -0.708 55.677 56.400 -0.024 0.000 0.765 250 E CB 2.816 32.506 29.700 -0.017 0.000 1.218 250 E HN 0.278 nan 8.360 nan 0.000 0.425 251 I N 3.447 123.954 120.570 -0.105 0.000 2.447 251 I HA 0.237 4.404 4.170 -0.005 0.000 0.287 251 I C -0.678 175.343 176.117 -0.160 0.000 1.023 251 I CA -0.653 60.514 61.300 -0.222 0.000 1.083 251 I CB 1.760 39.480 38.000 -0.465 0.000 1.245 251 I HN 0.611 nan 8.210 nan 0.000 0.434 252 D N 5.544 125.867 120.400 -0.127 0.000 2.686 252 D HA -0.198 4.439 4.640 -0.005 0.000 0.235 252 D C 1.187 177.474 176.300 -0.022 0.000 1.160 252 D CA 1.631 55.599 54.000 -0.053 0.000 0.645 252 D CB -0.726 40.063 40.800 -0.018 0.000 1.039 252 D HN 1.176 nan 8.370 nan 0.000 0.423 253 G N -0.572 108.213 108.800 -0.024 0.000 2.184 253 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.264 253 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.264 253 G C 0.333 175.230 174.900 -0.005 0.000 0.975 253 G CA 0.841 45.935 45.100 -0.010 0.000 0.642 253 G HN 0.478 nan 8.290 nan 0.000 0.536 254 K N 0.864 121.259 120.400 -0.009 0.000 2.234 254 K HA 0.567 4.884 4.320 -0.005 0.000 0.277 254 K C 0.497 177.095 176.600 -0.004 0.000 1.038 254 K CA -0.871 55.417 56.287 0.001 0.000 0.888 254 K CB 1.224 33.732 32.500 0.014 0.000 1.091 254 K HN 0.013 nan 8.250 nan 0.000 0.467 255 L N 4.033 125.258 121.223 0.004 0.000 2.426 255 L HA 0.185 4.523 4.340 -0.005 0.000 0.271 255 L C 0.304 177.181 176.870 0.012 0.000 1.169 255 L CA -0.055 54.789 54.840 0.006 0.000 0.836 255 L CB 0.343 42.408 42.059 0.009 0.000 1.112 255 L HN 0.562 nan 8.230 nan 0.000 0.465 256 I N 4.493 125.072 120.570 0.014 0.000 2.337 256 I HA 0.146 4.313 4.170 -0.005 0.000 0.291 256 I C 1.251 177.385 176.117 0.028 0.000 1.046 256 I CA 0.164 61.478 61.300 0.023 0.000 1.324 256 I CB 0.265 38.283 38.000 0.030 0.000 1.409 256 I HN 0.714 nan 8.210 nan 0.000 0.494 257 R N 4.720 125.237 120.500 0.028 0.000 3.830 257 R HA -0.312 4.026 4.340 -0.005 0.000 0.431 257 R C 0.687 177.001 176.300 0.024 0.000 0.243 257 R CA 2.758 58.875 56.100 0.029 0.000 1.371 257 R CB -0.793 29.530 30.300 0.039 0.000 0.946 257 R HN 0.786 nan 8.270 nan 0.000 0.585 258 D N 0.032 120.447 120.400 0.025 0.000 2.339 258 D HA 0.190 4.828 4.640 -0.005 0.000 0.217 258 D C 1.078 177.387 176.300 0.015 0.000 1.050 258 D CA 0.830 54.841 54.000 0.018 0.000 0.856 258 D CB 0.417 41.227 40.800 0.017 0.000 0.922 258 D HN 0.926 nan 8.370 nan 0.000 0.518 259 G N 0.227 109.038 108.800 0.018 0.000 2.143 259 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.248 259 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.248 259 G C 0.073 174.981 174.900 0.013 0.000 0.991 259 G CA 0.285 45.394 45.100 0.014 0.000 0.689 259 G HN 0.459 nan 8.290 nan 0.000 0.522 260 K N -0.293 120.118 120.400 0.017 0.000 2.156 260 K HA 0.621 4.939 4.320 -0.005 0.000 0.250 260 K C 0.410 177.023 176.600 0.022 0.000 0.955 260 K CA -1.027 55.268 56.287 0.013 0.000 0.855 260 K CB 2.498 35.003 32.500 0.009 0.000 1.101 260 K HN 0.000 nan 8.250 nan 0.000 0.434 261 V N 2.138 122.061 119.914 0.015 0.000 2.529 261 V HA 0.052 4.169 4.120 -0.005 0.000 0.292 261 V C 0.942 177.053 176.094 0.027 0.000 1.028 261 V CA 0.025 62.339 62.300 0.022 0.000 1.074 261 V CB 0.577 32.400 31.823 -0.001 0.000 0.958 261 V HN 0.913 nan 8.190 nan 0.000 0.481 262 G N 3.274 112.109 108.800 0.059 0.000 2.562 262 G HA2 0.336 4.293 3.960 -0.005 0.000 0.275 262 G HA3 0.336 4.293 3.960 -0.005 0.000 0.275 262 G C 0.766 175.689 174.900 0.038 0.000 1.196 262 G CA 0.152 45.293 45.100 0.069 0.000 0.908 262 G HN 0.902 nan 8.290 nan 0.000 0.524 263 E N -0.959 119.238 120.200 -0.006 0.000 2.106 263 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 263 E C 1.733 178.239 176.600 -0.156 0.000 0.984 263 E CA 0.876 57.197 56.400 -0.131 0.000 0.806 263 E CB -0.158 29.389 29.700 -0.254 0.000 0.750 263 E HN 0.689 nan 8.360 nan 0.000 0.458 264 W N 1.816 123.126 121.300 0.017 0.000 2.388 264 W HA -0.042 4.617 4.660 -0.002 0.000 0.294 264 W C 2.496 179.010 176.519 -0.010 0.000 1.212 264 W CA 1.450 58.807 57.345 0.020 0.000 1.271 264 W CB -0.296 29.198 29.460 0.056 0.000 1.126 264 W HN 0.035 nan 8.180 nan 0.000 0.535 265 T N 0.242 114.916 114.554 0.200 0.000 2.746 265 T HA -0.177 4.170 4.350 -0.005 0.000 0.267 265 T C 1.882 176.521 174.700 -0.101 0.000 1.039 265 T CA 1.135 63.226 62.100 -0.015 0.000 1.142 265 T CB -0.219 68.666 68.868 0.028 0.000 0.866 265 T HN -0.028 nan 8.240 nan 0.000 0.444 266 R N 1.469 121.937 120.500 -0.053 0.000 2.081 266 R HA 0.012 4.349 4.340 -0.005 0.000 0.235 266 R C 2.383 178.643 176.300 -0.067 0.000 1.131 266 R CA 1.244 57.300 56.100 -0.073 0.000 0.960 266 R CB -0.447 29.811 30.300 -0.070 0.000 0.856 266 R HN 0.458 nan 8.270 nan 0.000 0.436 267 K N 0.536 120.904 120.400 -0.054 0.000 2.057 267 K HA -0.068 4.249 4.320 -0.005 0.000 0.207 267 K C 2.275 178.881 176.600 0.011 0.000 1.049 267 K CA 1.110 57.380 56.287 -0.029 0.000 0.931 267 K CB -0.212 32.268 32.500 -0.034 0.000 0.714 267 K HN 0.094 nan 8.250 nan 0.000 0.440 268 L N 0.974 122.201 121.223 0.006 0.000 2.056 268 L HA -0.214 4.124 4.340 -0.005 0.000 0.207 268 L C 2.559 179.385 176.870 -0.074 0.000 1.078 268 L CA 1.267 56.080 54.840 -0.045 0.000 0.749 268 L CB -0.380 41.584 42.059 -0.158 0.000 0.901 268 L HN 0.253 nan 8.230 nan 0.000 0.433 269 Q N -0.189 119.531 119.800 -0.133 0.000 2.096 269 Q HA -0.212 4.125 4.340 -0.005 0.000 0.204 269 Q C 2.289 178.297 176.000 0.014 0.000 0.982 269 Q CA 1.323 57.071 55.803 -0.092 0.000 0.850 269 Q CB 0.010 28.673 28.738 -0.125 0.000 0.901 269 Q HN 0.367 nan 8.270 nan 0.000 0.422 270 K N 0.435 120.830 120.400 -0.009 0.000 2.026 270 K HA -0.207 4.111 4.320 -0.005 0.000 0.208 270 K C 2.094 178.706 176.600 0.019 0.000 1.048 270 K CA 1.233 57.519 56.287 -0.002 0.000 0.929 270 K CB -0.134 32.353 32.500 -0.021 0.000 0.713 270 K HN 0.100 nan 8.250 nan 0.000 0.439 271 Q N 0.347 120.169 119.800 0.037 0.000 2.124 271 Q HA -0.126 4.212 4.340 -0.005 0.000 0.202 271 Q C 1.812 177.855 176.000 0.071 0.000 0.977 271 Q CA 1.352 57.185 55.803 0.049 0.000 0.850 271 Q CB -0.375 28.401 28.738 0.063 0.000 0.901 271 Q HN 0.254 nan 8.270 nan 0.000 0.429 272 F N 0.703 120.621 119.950 -0.053 0.000 2.171 272 F HA -0.154 4.370 4.527 -0.005 0.000 0.300 272 F C 1.992 177.737 175.800 -0.092 0.000 1.090 272 F CA 1.784 59.753 58.000 -0.051 0.000 1.293 272 F CB -0.126 38.829 39.000 -0.076 0.000 1.013 272 F HN 0.161 nan 8.300 nan 0.000 0.486 273 E N -0.072 120.136 120.200 0.015 0.000 2.160 273 E HA -0.216 4.132 4.350 -0.005 0.000 0.195 273 E C 2.211 178.699 176.600 -0.186 0.000 0.991 273 E CA 1.876 58.212 56.400 -0.106 0.000 0.810 273 E CB -0.510 29.166 29.700 -0.039 0.000 0.742 273 E HN 0.495 nan 8.360 nan 0.000 0.466 274 T N -1.821 112.655 114.554 -0.128 0.000 3.007 274 T HA -0.064 4.284 4.350 -0.005 0.000 0.270 274 T C 1.430 176.047 174.700 -0.140 0.000 1.107 274 T CA 0.710 62.744 62.100 -0.110 0.000 1.118 274 T CB -0.048 68.786 68.868 -0.056 0.000 0.889 274 T HN -0.020 nan 8.240 nan 0.000 0.506 275 K N 0.493 120.757 120.400 -0.228 0.000 2.356 275 K HA 0.357 4.674 4.320 -0.005 0.000 0.195 275 K C 0.889 177.372 176.600 -0.194 0.000 1.037 275 K CA -0.085 56.105 56.287 -0.162 0.000 1.014 275 K CB 0.077 32.501 32.500 -0.127 0.000 0.815 275 K HN 0.476 nan 8.250 nan 0.000 0.507 276 I N 3.666 123.935 120.570 -0.501 0.000 2.692 276 I HA -0.003 4.164 4.170 -0.005 0.000 0.284 276 I C -2.099 173.806 176.117 -0.353 0.000 1.159 276 I CA -1.910 58.956 61.300 -0.724 0.000 1.423 276 I CB 0.258 37.692 38.000 -0.943 0.000 1.380 276 I HN -0.198 nan 8.210 nan 0.000 0.580 277 P HA 0.087 nan 4.420 nan 0.000 0.266 277 P C -1.252 175.996 177.300 -0.087 0.000 1.215 277 P CA 0.080 63.153 63.100 -0.045 0.000 0.763 277 P CB 0.231 31.993 31.700 0.103 0.000 0.806 278 K N 4.563 124.930 120.400 -0.055 0.000 2.575 278 K HA 0.325 4.642 4.320 -0.005 0.000 0.236 278 K C -2.404 174.191 176.600 -0.008 0.000 0.976 278 K CA -1.412 54.849 56.287 -0.043 0.000 0.985 278 K CB 1.212 33.671 32.500 -0.067 0.000 1.198 278 K HN 0.308 nan 8.250 nan 0.000 0.464 279 P HA 0.211 nan 4.420 nan 0.000 0.273 279 P C -0.384 176.924 177.300 0.014 0.000 1.531 279 P CA -0.666 62.445 63.100 0.019 0.000 1.027 279 P CB 0.391 32.111 31.700 0.034 0.000 1.387 280 L N 0.000 121.227 121.223 0.006 0.000 2.949 280 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 280 L CA 0.000 54.842 54.840 0.004 0.000 0.813 280 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502