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 2dab_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 AKGITRDVVI 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.726 174.900 -0.290 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 2 Y N -0.239 120.081 120.300 0.033 0.000 2.429 2 Y HA 0.709 5.258 4.550 -0.001 0.000 0.342 2 Y C 0.534 176.476 175.900 0.069 0.000 1.004 2 Y CA -0.483 57.641 58.100 0.040 0.000 1.075 2 Y CB 2.801 41.280 38.460 0.032 0.000 1.214 2 Y HN 0.467 nan 8.280 nan 0.000 0.455 3 T N 3.744 118.419 114.554 0.201 0.000 2.863 3 T HA 0.384 4.734 4.350 -0.001 0.000 0.285 3 T C -1.258 173.567 174.700 0.208 0.000 1.009 3 T CA -0.678 61.533 62.100 0.185 0.000 0.989 3 T CB 1.338 70.253 68.868 0.078 0.000 1.004 3 T HN 0.415 nan 8.240 nan 0.000 0.455 4 L N 3.354 124.699 121.223 0.203 0.000 2.281 4 L HA 0.560 4.899 4.340 -0.001 0.000 0.285 4 L C -1.408 175.625 176.870 0.271 0.000 1.074 4 L CA -0.251 54.695 54.840 0.177 0.000 0.817 4 L CB 0.187 42.301 42.059 0.092 0.000 1.168 4 L HN 0.725 nan 8.230 nan 0.000 0.434 5 W N 8.190 129.521 121.300 0.052 0.000 2.466 5 W HA 0.371 5.030 4.660 -0.001 0.000 0.303 5 W C 0.054 176.606 176.519 0.056 0.000 0.999 5 W CA -0.673 56.707 57.345 0.059 0.000 1.437 5 W CB 0.073 29.561 29.460 0.046 0.000 1.274 5 W HN 0.826 nan 8.180 nan 0.000 0.417 6 N N 2.073 120.967 118.700 0.323 0.000 1.584 6 N HA -0.307 4.432 4.740 -0.001 0.000 0.165 6 N C 0.491 176.098 175.510 0.161 0.000 0.759 6 N CA 2.299 55.480 53.050 0.218 0.000 1.144 6 N CB -1.194 37.330 38.487 0.061 0.000 1.365 6 N HN 0.569 nan 8.380 nan 0.000 0.454 7 D N 1.552 121.969 120.400 0.028 0.000 2.424 7 D HA 0.115 4.755 4.640 -0.001 0.000 0.220 7 D C -0.238 175.981 176.300 -0.135 0.000 1.150 7 D CA 0.394 54.272 54.000 -0.203 0.000 0.831 7 D CB 0.099 40.615 40.800 -0.473 0.000 0.981 7 D HN 0.270 nan 8.370 nan 0.000 0.500 8 Q N 0.275 120.047 119.800 -0.046 0.000 2.348 8 Q HA 0.497 4.836 4.340 -0.001 0.000 0.271 8 Q C -0.347 175.689 176.000 0.060 0.000 1.067 8 Q CA -0.659 55.135 55.803 -0.015 0.000 0.839 8 Q CB 2.852 31.576 28.738 -0.023 0.000 1.354 8 Q HN 0.189 nan 8.270 nan 0.000 0.447 9 I N 2.125 122.728 120.570 0.056 0.000 2.330 9 I HA 0.260 4.429 4.170 -0.001 0.000 0.286 9 I C 0.107 176.343 176.117 0.199 0.000 1.025 9 I CA -0.802 60.565 61.300 0.112 0.000 1.197 9 I CB 1.227 39.242 38.000 0.025 0.000 1.358 9 I HN 0.288 nan 8.210 nan 0.000 0.467 10 V N 2.888 122.961 119.914 0.264 0.000 2.994 10 V HA 0.562 4.681 4.120 -0.001 0.000 0.318 10 V C -0.056 176.167 176.094 0.214 0.000 1.085 10 V CA -1.098 61.362 62.300 0.266 0.000 0.998 10 V CB 1.635 33.635 31.823 0.296 0.000 1.063 10 V HN 0.533 nan 8.190 nan 0.000 0.447 11 K N 1.750 122.189 120.400 0.064 0.000 2.326 11 K HA 0.148 4.468 4.320 -0.001 0.000 0.275 11 K C 0.550 177.070 176.600 -0.132 0.000 1.018 11 K CA -0.102 56.052 56.287 -0.221 0.000 0.962 11 K CB 0.515 32.878 32.500 -0.228 0.000 0.953 11 K HN 0.767 nan 8.250 nan 0.000 0.475 12 D N 2.811 123.099 120.400 -0.186 0.000 2.192 12 D HA -0.223 4.416 4.640 -0.001 0.000 0.189 12 D C 1.227 177.436 176.300 -0.152 0.000 1.007 12 D CA 1.837 55.744 54.000 -0.155 0.000 0.859 12 D CB 0.051 40.753 40.800 -0.163 0.000 0.936 12 D HN 0.552 nan 8.370 nan 0.000 0.447 13 E N 0.624 120.744 120.200 -0.133 0.000 2.331 13 E HA -0.133 4.216 4.350 -0.001 0.000 0.199 13 E C 1.835 178.384 176.600 -0.086 0.000 1.008 13 E CA 0.652 56.986 56.400 -0.109 0.000 0.843 13 E CB -0.103 29.545 29.700 -0.087 0.000 0.761 13 E HN 0.425 nan 8.360 nan 0.000 0.507 14 E N 0.202 120.370 120.200 -0.054 0.000 2.285 14 E HA -0.007 4.342 4.350 -0.001 0.000 0.194 14 E C 0.246 176.822 176.600 -0.040 0.000 0.997 14 E CA 0.208 56.625 56.400 0.028 0.000 0.845 14 E CB 0.242 30.020 29.700 0.131 0.000 0.782 14 E HN 0.105 nan 8.360 nan 0.000 0.491 15 V N 2.403 122.147 119.914 -0.284 0.000 2.572 15 V HA 0.049 4.168 4.120 -0.001 0.000 0.291 15 V C 0.326 176.028 176.094 -0.652 0.000 1.039 15 V CA 0.467 62.270 62.300 -0.830 0.000 1.055 15 V CB 0.560 31.933 31.823 -0.750 0.000 0.969 15 V HN -0.002 nan 8.190 nan 0.000 0.482 16 K N 4.891 124.816 120.400 -0.792 0.000 2.507 16 K HA 0.540 4.860 4.320 -0.001 0.000 0.251 16 K C -1.398 175.020 176.600 -0.303 0.000 0.943 16 K CA -0.787 55.288 56.287 -0.353 0.000 0.794 16 K CB 2.105 34.544 32.500 -0.101 0.000 1.188 16 K HN 0.385 nan 8.250 nan 0.000 0.428 17 I N 1.983 122.390 120.570 -0.272 0.000 2.365 17 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 17 I C 0.538 176.548 176.117 -0.177 0.000 1.004 17 I CA -0.455 60.713 61.300 -0.220 0.000 1.311 17 I CB 1.004 38.822 38.000 -0.304 0.000 1.401 17 I HN 0.620 nan 8.210 nan 0.000 0.491 18 D N 5.591 125.942 120.400 -0.082 0.000 2.345 18 D HA 0.030 4.669 4.640 -0.001 0.000 0.247 18 D C 1.100 177.340 176.300 -0.099 0.000 1.108 18 D CA -0.241 53.728 54.000 -0.052 0.000 0.894 18 D CB 1.520 42.335 40.800 0.025 0.000 1.203 18 D HN 0.607 nan 8.370 nan 0.000 0.430 19 K N 2.233 122.593 120.400 -0.068 0.000 2.280 19 K HA -0.124 4.195 4.320 -0.001 0.000 0.202 19 K C 0.709 177.376 176.600 0.110 0.000 1.047 19 K CA 1.241 57.533 56.287 0.009 0.000 0.942 19 K CB 0.131 32.656 32.500 0.042 0.000 0.739 19 K HN 0.391 nan 8.250 nan 0.000 0.457 20 E N 1.501 121.740 120.200 0.066 0.000 2.496 20 E HA 0.026 4.375 4.350 -0.001 0.000 0.200 20 E C -0.692 175.965 176.600 0.095 0.000 1.016 20 E CA -0.349 56.097 56.400 0.077 0.000 0.962 20 E CB 0.324 30.062 29.700 0.063 0.000 1.071 20 E HN 0.266 nan 8.360 nan 0.000 0.457 21 D N 1.253 121.711 120.400 0.096 0.000 2.417 21 D HA -0.000 4.639 4.640 -0.001 0.000 0.250 21 D C 0.907 177.294 176.300 0.146 0.000 1.166 21 D CA 0.211 54.275 54.000 0.105 0.000 0.881 21 D CB 0.767 41.614 40.800 0.079 0.000 1.164 21 D HN 0.058 nan 8.370 nan 0.000 0.467 22 R N 2.272 122.867 120.500 0.160 0.000 2.193 22 R HA -0.074 4.265 4.340 -0.001 0.000 0.229 22 R C 1.947 178.369 176.300 0.203 0.000 1.110 22 R CA 1.034 57.280 56.100 0.243 0.000 0.988 22 R CB -0.026 30.416 30.300 0.236 0.000 0.871 22 R HN 0.495 nan 8.270 nan 0.000 0.458 23 G N -0.754 108.139 108.800 0.155 0.000 2.598 23 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.215 23 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.215 23 G C 0.954 175.945 174.900 0.152 0.000 1.131 23 G CA 0.120 45.304 45.100 0.140 0.000 0.785 23 G HN 0.305 nan 8.290 nan 0.000 0.539 24 Y N 0.216 120.504 120.300 -0.020 0.000 2.503 24 Y HA 0.241 4.790 4.550 -0.001 0.000 0.277 24 Y C 2.620 178.432 175.900 -0.146 0.000 1.102 24 Y CA 0.739 58.798 58.100 -0.070 0.000 1.261 24 Y CB 0.548 38.970 38.460 -0.062 0.000 1.096 24 Y HN 0.248 nan 8.280 nan 0.000 0.546 25 Q N -2.100 117.572 119.800 -0.213 0.000 2.392 25 Q HA 0.124 4.464 4.340 -0.001 0.000 0.219 25 Q C 0.290 175.823 176.000 -0.778 0.000 0.895 25 Q CA 0.562 56.019 55.803 -0.577 0.000 0.929 25 Q CB 0.505 28.801 28.738 -0.736 0.000 1.077 25 Q HN 0.427 nan 8.270 nan 0.000 0.532 26 F N -1.134 118.765 119.950 -0.086 0.000 2.856 26 F HA 0.338 4.864 4.527 -0.001 0.000 0.338 26 F C 1.101 176.854 175.800 -0.078 0.000 1.100 26 F CA 0.189 58.135 58.000 -0.089 0.000 1.150 26 F CB 1.146 40.102 39.000 -0.073 0.000 1.101 26 F HN 0.035 nan 8.300 nan 0.000 0.548 27 G N 1.220 110.060 108.800 0.067 0.000 2.198 27 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.260 27 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.260 27 G C -0.028 174.913 174.900 0.069 0.000 1.025 27 G CA 0.455 45.575 45.100 0.034 0.000 0.769 27 G HN 0.310 nan 8.290 nan 0.000 0.507 28 D N 0.851 121.325 120.400 0.123 0.000 2.551 28 D HA 0.520 5.159 4.640 -0.001 0.000 0.223 28 D C 0.869 177.210 176.300 0.068 0.000 1.144 28 D CA 1.276 55.333 54.000 0.095 0.000 1.025 28 D CB -0.381 40.486 40.800 0.111 0.000 1.085 28 D HN 0.862 nan 8.370 nan 0.000 0.506 29 G N -0.217 108.627 108.800 0.074 0.000 2.441 29 G HA2 0.499 4.458 3.960 -0.001 0.000 0.294 29 G HA3 0.499 4.458 3.960 -0.001 0.000 0.294 29 G C -1.216 173.749 174.900 0.110 0.000 1.393 29 G CA -0.171 44.976 45.100 0.078 0.000 0.796 29 G HN 0.418 nan 8.290 nan 0.000 0.494 30 V N -2.040 117.937 119.914 0.105 0.000 3.102 30 V HA 0.978 5.097 4.120 -0.001 0.000 0.312 30 V C -0.753 175.419 176.094 0.129 0.000 1.135 30 V CA -1.082 61.284 62.300 0.111 0.000 1.022 30 V CB 1.310 33.142 31.823 0.016 0.000 1.056 30 V HN 1.920 nan 8.190 nan 0.000 0.436 31 Y N -0.712 119.537 120.300 -0.086 0.000 2.689 31 Y HA 0.982 5.531 4.550 -0.001 0.000 0.333 31 Y C -0.981 174.702 175.900 -0.361 0.000 1.190 31 Y CA -0.993 56.953 58.100 -0.257 0.000 1.063 31 Y CB 1.680 40.012 38.460 -0.213 0.000 1.294 31 Y HN 0.715 nan 8.280 nan 0.000 0.466 32 E N 0.342 120.076 120.200 -0.777 0.000 2.433 32 E HA 0.660 5.009 4.350 -0.001 0.000 0.278 32 E C -1.802 174.377 176.600 -0.703 0.000 0.976 32 E CA -0.866 55.035 56.400 -0.830 0.000 0.793 32 E CB 2.937 32.035 29.700 -1.003 0.000 1.311 32 E HN 0.574 nan 8.360 nan 0.000 0.460 33 V N 1.189 120.858 119.914 -0.408 0.000 2.577 33 V HA 0.412 4.531 4.120 -0.001 0.000 0.303 33 V C -0.611 175.254 176.094 -0.381 0.000 1.042 33 V CA -0.793 61.378 62.300 -0.216 0.000 0.872 33 V CB 2.017 33.812 31.823 -0.048 0.000 0.998 33 V HN 0.390 nan 8.190 nan 0.000 0.423 34 V N 4.253 124.050 119.914 -0.196 0.000 2.448 34 V HA 0.502 4.621 4.120 -0.001 0.000 0.295 34 V C -0.065 176.031 176.094 0.004 0.000 1.025 34 V CA -0.974 61.192 62.300 -0.224 0.000 0.859 34 V CB 1.990 33.825 31.823 0.019 0.000 0.988 34 V HN 0.842 nan 8.190 nan 0.000 0.431 35 K N 3.744 124.163 120.400 0.032 0.000 2.218 35 K HA 0.593 4.912 4.320 -0.001 0.000 0.276 35 K C -1.017 175.533 176.600 -0.084 0.000 1.022 35 K CA -0.097 56.175 56.287 -0.025 0.000 0.946 35 K CB 1.421 33.876 32.500 -0.075 0.000 1.000 35 K HN 0.426 nan 8.250 nan 0.000 0.468 36 V N 5.397 125.195 119.914 -0.193 0.000 2.495 36 V HA 0.388 4.508 4.120 -0.001 0.000 0.298 36 V C -1.316 174.631 176.094 -0.246 0.000 1.031 36 V CA -0.725 61.514 62.300 -0.102 0.000 0.871 36 V CB 1.129 32.959 31.823 0.012 0.000 0.988 36 V HN 0.640 nan 8.190 nan 0.000 0.432 37 Y N 3.832 124.179 120.300 0.079 0.000 2.326 37 Y HA 0.437 4.986 4.550 -0.001 0.000 0.331 37 Y C 0.820 176.742 175.900 0.038 0.000 0.962 37 Y CA -1.221 56.899 58.100 0.033 0.000 1.167 37 Y CB 1.267 39.711 38.460 -0.026 0.000 1.148 37 Y HN 0.745 nan 8.280 nan 0.000 0.463 38 N N 2.500 121.304 118.700 0.174 0.000 2.716 38 N HA -0.217 4.522 4.740 -0.001 0.000 0.250 38 N C 1.102 176.675 175.510 0.106 0.000 1.033 38 N CA 1.534 54.653 53.050 0.114 0.000 0.727 38 N CB -1.105 37.439 38.487 0.095 0.000 0.950 38 N HN 1.203 nan 8.380 nan 0.000 0.541 39 G N -1.297 107.565 108.800 0.104 0.000 2.179 39 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 39 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 39 G C -0.229 174.753 174.900 0.137 0.000 0.977 39 G CA 0.624 45.788 45.100 0.107 0.000 0.641 39 G HN 0.565 nan 8.290 nan 0.000 0.533 40 E N 0.274 120.567 120.200 0.155 0.000 2.171 40 E HA 0.568 4.917 4.350 -0.001 0.000 0.271 40 E C 0.396 177.126 176.600 0.217 0.000 0.916 40 E CA -0.743 55.763 56.400 0.177 0.000 0.774 40 E CB 1.036 30.835 29.700 0.166 0.000 1.128 40 E HN 0.337 nan 8.360 nan 0.000 0.403 41 M N 2.841 122.564 119.600 0.206 0.000 2.188 41 M HA 0.193 4.672 4.480 -0.001 0.000 0.354 41 M C -0.432 176.048 176.300 0.300 0.000 1.342 41 M CA -0.252 55.177 55.300 0.216 0.000 1.117 41 M CB 0.269 32.967 32.600 0.162 0.000 1.670 41 M HN 0.412 nan 8.290 nan 0.000 0.466 42 F N 3.756 123.812 119.950 0.177 0.000 2.411 42 F HA 0.219 4.745 4.527 -0.001 0.000 0.350 42 F C 0.930 176.862 175.800 0.220 0.000 1.114 42 F CA -0.304 57.830 58.000 0.223 0.000 1.135 42 F CB 0.593 39.815 39.000 0.370 0.000 1.120 42 F HN 0.864 nan 8.300 nan 0.000 0.495 43 T N 1.744 116.074 114.554 -0.375 0.000 3.897 43 T HA -0.251 4.098 4.350 -0.001 0.000 0.353 43 T C 1.035 175.747 174.700 0.020 0.000 0.758 43 T CA 0.692 62.607 62.100 -0.308 0.000 1.883 43 T CB -2.623 65.912 68.868 -0.556 0.000 1.849 43 T HN 0.716 nan 8.240 nan 0.000 0.791 44 V N 1.102 121.040 119.914 0.041 0.000 2.332 44 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 44 V C 2.422 178.494 176.094 -0.036 0.000 1.055 44 V CA 2.803 65.121 62.300 0.031 0.000 1.038 44 V CB -0.708 31.053 31.823 -0.103 0.000 0.651 44 V HN 0.847 nan 8.190 nan 0.000 0.450 45 N N -0.297 118.353 118.700 -0.083 0.000 2.149 45 N HA -0.202 4.538 4.740 -0.001 0.000 0.188 45 N C 1.691 177.165 175.510 -0.060 0.000 1.019 45 N CA 1.652 54.658 53.050 -0.073 0.000 0.857 45 N CB -0.174 38.293 38.487 -0.033 0.000 0.997 45 N HN 0.558 nan 8.380 nan 0.000 0.426 46 E N -0.160 119.992 120.200 -0.081 0.000 2.072 46 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 46 E C 1.636 178.155 176.600 -0.136 0.000 0.985 46 E CA 0.910 57.229 56.400 -0.135 0.000 0.801 46 E CB -0.083 29.487 29.700 -0.217 0.000 0.750 46 E HN 0.482 nan 8.360 nan 0.000 0.452 47 H N -0.282 118.769 119.070 -0.032 0.000 2.389 47 H HA 0.007 4.562 4.556 -0.001 0.000 0.299 47 H C 2.158 177.506 175.328 0.033 0.000 1.081 47 H CA 1.099 57.147 56.048 -0.000 0.000 1.345 47 H CB 0.009 29.803 29.762 0.054 0.000 1.393 47 H HN 0.192 nan 8.280 nan 0.000 0.520 48 I N 0.696 121.351 120.570 0.142 0.000 2.315 48 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 48 I C 2.001 178.129 176.117 0.017 0.000 1.117 48 I CA 0.943 62.279 61.300 0.060 0.000 1.404 48 I CB -0.115 37.850 38.000 -0.057 0.000 1.071 48 I HN 0.077 nan 8.210 nan 0.000 0.419 49 D N 0.671 121.049 120.400 -0.037 0.000 2.117 49 D HA -0.199 4.441 4.640 -0.001 0.000 0.197 49 D C 2.221 178.529 176.300 0.013 0.000 0.987 49 D CA 1.162 55.134 54.000 -0.046 0.000 0.829 49 D CB -0.239 40.524 40.800 -0.062 0.000 0.961 49 D HN 0.227 nan 8.370 nan 0.000 0.460 50 R N 0.104 120.601 120.500 -0.006 0.000 2.092 50 R HA -0.100 4.239 4.340 -0.001 0.000 0.231 50 R C 2.329 178.629 176.300 -0.000 0.000 1.119 50 R CA 0.528 56.617 56.100 -0.019 0.000 0.970 50 R CB -0.299 29.962 30.300 -0.065 0.000 0.864 50 R HN 0.094 nan 8.270 nan 0.000 0.440 51 L N -0.076 121.166 121.223 0.033 0.000 2.012 51 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 51 L C 1.648 178.519 176.870 0.000 0.000 1.073 51 L CA 1.784 56.620 54.840 -0.007 0.000 0.748 51 L CB -0.545 41.526 42.059 0.020 0.000 0.891 51 L HN 0.158 nan 8.230 nan 0.000 0.431 52 Y N -0.379 119.859 120.300 -0.102 0.000 2.293 52 Y HA -0.121 4.428 4.550 -0.001 0.000 0.291 52 Y C 2.507 178.379 175.900 -0.046 0.000 1.137 52 Y CA 1.144 59.200 58.100 -0.073 0.000 1.202 52 Y CB -0.989 37.430 38.460 -0.067 0.000 0.990 52 Y HN 0.319 nan 8.280 nan 0.000 0.537 53 A N -1.189 121.690 122.820 0.098 0.000 1.929 53 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 53 A C 2.446 180.039 177.584 0.014 0.000 1.176 53 A CA 1.692 53.755 52.037 0.043 0.000 0.628 53 A CB -0.892 18.119 19.000 0.019 0.000 0.816 53 A HN 0.339 nan 8.150 nan 0.000 0.444 54 S N -0.099 115.598 115.700 -0.004 0.000 2.356 54 S HA -0.061 4.408 4.470 -0.001 0.000 0.223 54 S C 2.342 176.939 174.600 -0.005 0.000 1.032 54 S CA 1.247 59.441 58.200 -0.010 0.000 1.005 54 S CB -0.458 62.720 63.200 -0.036 0.000 0.867 54 S HN 0.781 nan 8.310 nan 0.000 0.449 55 A N 1.291 124.088 122.820 -0.037 0.000 1.877 55 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 55 A C 2.003 179.568 177.584 -0.032 0.000 1.186 55 A CA 1.866 53.868 52.037 -0.059 0.000 0.620 55 A CB -0.729 18.186 19.000 -0.143 0.000 0.822 55 A HN 0.607 nan 8.150 nan 0.000 0.443 56 E N -0.162 120.031 120.200 -0.012 0.000 2.160 56 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 56 E C 1.868 178.484 176.600 0.026 0.000 0.991 56 E CA 1.460 57.867 56.400 0.013 0.000 0.810 56 E CB -0.093 29.627 29.700 0.033 0.000 0.742 56 E HN 0.632 nan 8.360 nan 0.000 0.466 57 K N 0.121 120.537 120.400 0.027 0.000 2.211 57 K HA -0.073 4.247 4.320 -0.001 0.000 0.203 57 K C 1.836 178.479 176.600 0.071 0.000 1.050 57 K CA 1.329 57.639 56.287 0.038 0.000 0.945 57 K CB -0.032 32.483 32.500 0.025 0.000 0.732 57 K HN 0.395 nan 8.250 nan 0.000 0.451 58 I N -2.626 117.987 120.570 0.073 0.000 3.927 58 I HA 0.246 4.415 4.170 -0.001 0.000 0.332 58 I C -0.812 175.338 176.117 0.056 0.000 1.485 58 I CA -0.619 60.748 61.300 0.111 0.000 1.131 58 I CB 0.225 38.292 38.000 0.111 0.000 1.092 58 I HN -0.045 nan 8.210 nan 0.000 0.410 59 R N 1.246 121.774 120.500 0.045 0.000 3.423 59 R HA -0.078 4.262 4.340 -0.001 0.000 0.271 59 R C -0.592 175.640 176.300 -0.114 0.000 1.093 59 R CA 0.530 56.640 56.100 0.017 0.000 0.730 59 R CB -2.263 28.145 30.300 0.181 0.000 1.190 59 R HN 0.525 nan 8.270 nan 0.000 0.437 60 I N 0.808 121.308 120.570 -0.116 0.000 2.315 60 I HA 0.131 4.300 4.170 -0.001 0.000 0.291 60 I C 0.621 176.671 176.117 -0.112 0.000 1.006 60 I CA -0.300 60.912 61.300 -0.146 0.000 1.265 60 I CB 1.828 39.746 38.000 -0.136 0.000 1.387 60 I HN 0.003 nan 8.210 nan 0.000 0.475 61 T N 7.449 121.942 114.554 -0.101 0.000 2.738 61 T HA 0.440 4.790 4.350 -0.001 0.000 0.298 61 T C 0.274 174.901 174.700 -0.121 0.000 0.962 61 T CA -0.330 61.722 62.100 -0.080 0.000 0.972 61 T CB 0.238 69.082 68.868 -0.041 0.000 0.928 61 T HN 0.276 nan 8.240 nan 0.000 0.474 62 I N 6.709 127.175 120.570 -0.174 0.000 2.452 62 I HA 0.127 4.296 4.170 -0.001 0.000 0.287 62 I C -0.637 175.386 176.117 -0.157 0.000 1.079 62 I CA -1.840 59.319 61.300 -0.235 0.000 1.387 62 I CB 1.288 38.997 38.000 -0.485 0.000 1.404 62 I HN 0.463 nan 8.210 nan 0.000 0.522 63 P HA -0.116 nan 4.420 nan 0.000 0.226 63 P C -0.372 176.871 177.300 -0.096 0.000 1.153 63 P CA 1.267 64.210 63.100 -0.263 0.000 0.777 63 P CB 0.112 31.575 31.700 -0.396 0.000 0.794 64 Y N 0.260 120.666 120.300 0.178 0.000 2.496 64 Y HA 0.364 4.913 4.550 -0.001 0.000 0.331 64 Y C 1.649 177.735 175.900 0.311 0.000 1.140 64 Y CA -1.798 56.428 58.100 0.211 0.000 1.166 64 Y CB -0.059 38.529 38.460 0.213 0.000 1.249 64 Y HN -0.225 nan 8.280 nan 0.000 0.479 65 T N -2.050 112.736 114.554 0.388 0.000 2.732 65 T HA 0.251 4.600 4.350 -0.001 0.000 0.287 65 T C 0.916 175.772 174.700 0.260 0.000 0.993 65 T CA -0.620 61.640 62.100 0.267 0.000 0.966 65 T CB 0.755 69.707 68.868 0.141 0.000 1.047 65 T HN 0.641 nan 8.240 nan 0.000 0.527 66 K N 0.049 120.445 120.400 -0.007 0.000 2.097 66 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 66 K C 1.876 178.543 176.600 0.112 0.000 1.050 66 K CA 1.349 57.572 56.287 -0.107 0.000 0.938 66 K CB -0.177 32.117 32.500 -0.343 0.000 0.718 66 K HN 0.544 nan 8.250 nan 0.000 0.442 67 D N 1.047 121.502 120.400 0.092 0.000 2.117 67 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 67 D C 1.812 178.185 176.300 0.121 0.000 0.987 67 D CA 1.237 55.294 54.000 0.095 0.000 0.829 67 D CB -0.002 40.821 40.800 0.037 0.000 0.961 67 D HN -0.001 nan 8.370 nan 0.000 0.460 68 K N 0.142 120.624 120.400 0.136 0.000 2.025 68 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 68 K C 1.933 178.606 176.600 0.122 0.000 1.049 68 K CA 0.705 57.042 56.287 0.085 0.000 0.933 68 K CB -0.774 31.764 32.500 0.064 0.000 0.714 68 K HN 0.010 nan 8.250 nan 0.000 0.438 69 F N 0.908 120.944 119.950 0.144 0.000 2.126 69 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 69 F C 2.326 178.180 175.800 0.091 0.000 1.096 69 F CA 2.254 60.342 58.000 0.147 0.000 1.255 69 F CB -0.566 38.591 39.000 0.262 0.000 0.997 69 F HN 0.354 nan 8.300 nan 0.000 0.479 70 H N -0.963 118.252 119.070 0.242 0.000 2.319 70 H HA -0.237 4.319 4.556 -0.001 0.000 0.299 70 H C 2.454 177.831 175.328 0.080 0.000 1.092 70 H CA 1.679 57.808 56.048 0.135 0.000 1.302 70 H CB -0.119 29.690 29.762 0.078 0.000 1.373 70 H HN 0.389 nan 8.280 nan 0.000 0.497 71 Q N 0.382 120.298 119.800 0.193 0.000 2.096 71 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 71 Q C 2.349 178.384 176.000 0.059 0.000 0.982 71 Q CA 1.849 57.703 55.803 0.086 0.000 0.850 71 Q CB -0.020 28.724 28.738 0.011 0.000 0.901 71 Q HN 0.550 nan 8.270 nan 0.000 0.422 72 L N 0.096 121.301 121.223 -0.029 0.000 2.046 72 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 72 L C 2.414 179.241 176.870 -0.071 0.000 1.077 72 L CA 0.908 55.679 54.840 -0.114 0.000 0.747 72 L CB -0.422 41.475 42.059 -0.270 0.000 0.896 72 L HN 0.319 nan 8.230 nan 0.000 0.432 73 L N -0.963 120.239 121.223 -0.035 0.000 2.042 73 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 73 L C 2.734 179.658 176.870 0.089 0.000 1.076 73 L CA 1.284 56.120 54.840 -0.006 0.000 0.749 73 L CB -0.733 41.316 42.059 -0.016 0.000 0.893 73 L HN 0.347 nan 8.230 nan 0.000 0.432 74 H N 0.403 119.510 119.070 0.061 0.000 2.387 74 H HA -0.152 4.403 4.556 -0.001 0.000 0.299 74 H C 2.101 177.437 175.328 0.014 0.000 1.090 74 H CA 1.773 57.857 56.048 0.060 0.000 1.332 74 H CB 0.104 29.908 29.762 0.069 0.000 1.386 74 H HN 0.325 nan 8.280 nan 0.000 0.516 75 E N -0.388 119.724 120.200 -0.146 0.000 2.077 75 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 75 E C 2.226 178.730 176.600 -0.161 0.000 0.989 75 E CA 0.994 57.268 56.400 -0.210 0.000 0.800 75 E CB -0.174 29.448 29.700 -0.129 0.000 0.746 75 E HN 0.323 nan 8.360 nan 0.000 0.452 76 L N 0.970 122.145 121.223 -0.080 0.000 2.012 76 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 76 L C 2.256 179.119 176.870 -0.013 0.000 1.073 76 L CA 1.455 56.282 54.840 -0.021 0.000 0.748 76 L CB -0.331 41.739 42.059 0.019 0.000 0.891 76 L HN -0.052 nan 8.230 nan 0.000 0.431 77 V N -0.543 119.360 119.914 -0.019 0.000 2.343 77 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 77 V C 2.548 178.617 176.094 -0.042 0.000 1.051 77 V CA 2.027 64.329 62.300 0.004 0.000 1.036 77 V CB -0.622 31.237 31.823 0.060 0.000 0.654 77 V HN 0.549 nan 8.190 nan 0.000 0.451 78 E N -0.011 120.102 120.200 -0.145 0.000 2.031 78 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 78 E C 2.325 178.852 176.600 -0.122 0.000 0.994 78 E CA 1.058 57.359 56.400 -0.164 0.000 0.800 78 E CB 0.023 29.534 29.700 -0.315 0.000 0.752 78 E HN 0.392 nan 8.360 nan 0.000 0.447 79 K N 0.583 120.890 120.400 -0.155 0.000 2.097 79 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 79 K C 1.569 178.127 176.600 -0.071 0.000 1.049 79 K CA 0.831 56.992 56.287 -0.211 0.000 0.933 79 K CB -0.274 31.997 32.500 -0.382 0.000 0.717 79 K HN 0.209 nan 8.250 nan 0.000 0.442 80 N N 1.192 119.906 118.700 0.024 0.000 2.412 80 N HA -0.052 4.687 4.740 -0.001 0.000 0.184 80 N C -0.636 174.910 175.510 0.061 0.000 1.101 80 N CA 0.140 53.254 53.050 0.106 0.000 0.881 80 N CB 0.337 38.895 38.487 0.118 0.000 0.969 80 N HN 0.231 nan 8.380 nan 0.000 0.459 81 E N 0.516 120.730 120.200 0.024 0.000 2.271 81 E HA -0.213 4.136 4.350 -0.001 0.000 0.223 81 E C -0.763 175.855 176.600 0.030 0.000 1.223 81 E CA 0.012 56.425 56.400 0.021 0.000 0.704 81 E CB -1.408 28.308 29.700 0.026 0.000 1.194 81 E HN 0.193 nan 8.360 nan 0.000 0.375 82 L N 0.965 122.206 121.223 0.031 0.000 2.319 82 L HA 0.195 4.534 4.340 -0.001 0.000 0.280 82 L C 1.012 177.905 176.870 0.038 0.000 1.099 82 L CA 0.631 55.489 54.840 0.031 0.000 0.828 82 L CB 0.842 42.918 42.059 0.029 0.000 1.150 82 L HN 0.290 nan 8.230 nan 0.000 0.442 83 N N 2.117 120.838 118.700 0.035 0.000 2.433 83 N HA 0.099 4.838 4.740 -0.001 0.000 0.213 83 N C -0.533 175.005 175.510 0.046 0.000 1.032 83 N CA 0.252 53.329 53.050 0.045 0.000 1.047 83 N CB 0.490 39.002 38.487 0.042 0.000 1.293 83 N HN 0.627 nan 8.380 nan 0.000 0.524 84 T N -0.048 114.526 114.554 0.034 0.000 2.841 84 T HA 0.666 5.016 4.350 -0.001 0.000 0.285 84 T C -0.343 174.350 174.700 -0.012 0.000 0.991 84 T CA -0.454 61.656 62.100 0.016 0.000 0.966 84 T CB 1.685 70.590 68.868 0.062 0.000 0.962 84 T HN 0.629 nan 8.240 nan 0.000 0.438 85 G N 2.012 110.781 108.800 -0.052 0.000 2.452 85 G HA2 0.401 4.361 3.960 -0.001 0.000 0.224 85 G HA3 0.401 4.361 3.960 -0.001 0.000 0.224 85 G C -1.703 173.196 174.900 -0.002 0.000 1.208 85 G CA -0.727 44.351 45.100 -0.037 0.000 0.946 85 G HN 0.998 nan 8.290 nan 0.000 0.481 86 H N -1.044 118.011 119.070 -0.025 0.000 2.985 86 H HA 0.726 5.282 4.556 -0.001 0.000 0.360 86 H C -1.469 173.865 175.328 0.010 0.000 1.221 86 H CA -0.981 55.057 56.048 -0.017 0.000 1.121 86 H CB 1.756 31.510 29.762 -0.013 0.000 1.854 86 H HN 0.546 nan 8.280 nan 0.000 0.551 87 I N 2.001 122.690 120.570 0.200 0.000 2.377 87 I HA 0.192 4.362 4.170 -0.001 0.000 0.293 87 I C -1.069 175.219 176.117 0.285 0.000 0.987 87 I CA -0.928 60.487 61.300 0.192 0.000 1.185 87 I CB 1.349 39.501 38.000 0.254 0.000 1.341 87 I HN 0.461 nan 8.210 nan 0.000 0.455 88 Y N 8.439 128.750 120.300 0.018 0.000 2.352 88 Y HA 0.670 5.219 4.550 -0.001 0.000 0.339 88 Y C -1.243 174.769 175.900 0.186 0.000 0.992 88 Y CA -1.073 57.006 58.100 -0.035 0.000 1.100 88 Y CB 1.116 39.385 38.460 -0.319 0.000 1.192 88 Y HN 0.426 nan 8.280 nan 0.000 0.458 89 F N 3.468 123.056 119.950 -0.603 0.000 2.601 89 F HA 0.692 5.219 4.527 -0.001 0.000 0.309 89 F C -1.560 174.009 175.800 -0.386 0.000 1.089 89 F CA -1.056 56.768 58.000 -0.293 0.000 0.940 89 F CB 1.472 40.523 39.000 0.085 0.000 1.273 89 F HN 0.560 nan 8.300 nan 0.000 0.450 90 Q N 1.021 120.861 119.800 0.066 0.000 2.501 90 Q HA 0.892 5.231 4.340 -0.001 0.000 0.288 90 Q C -2.262 173.869 176.000 0.219 0.000 1.051 90 Q CA -1.303 54.563 55.803 0.104 0.000 0.788 90 Q CB 3.014 31.844 28.738 0.153 0.000 1.469 90 Q HN 0.650 nan 8.270 nan 0.000 0.416 91 V N 1.135 121.146 119.914 0.163 0.000 2.686 91 V HA 0.636 4.756 4.120 -0.001 0.000 0.306 91 V C -0.382 175.766 176.094 0.090 0.000 1.065 91 V CA -0.310 62.069 62.300 0.132 0.000 0.894 91 V CB 1.678 33.545 31.823 0.074 0.000 1.004 91 V HN 1.012 nan 8.190 nan 0.000 0.424 92 T N 0.819 115.425 114.554 0.085 0.000 2.950 92 T HA 0.474 4.823 4.350 -0.001 0.000 0.288 92 T C 0.820 175.533 174.700 0.021 0.000 1.035 92 T CA -0.682 61.457 62.100 0.066 0.000 1.028 92 T CB 2.099 71.024 68.868 0.095 0.000 1.109 92 T HN 0.536 nan 8.240 nan 0.000 0.514 93 R N 0.406 120.899 120.500 -0.010 0.000 2.152 93 R HA 0.246 4.585 4.340 -0.001 0.000 0.232 93 R C 1.081 177.364 176.300 -0.028 0.000 1.117 93 R CA 1.413 57.472 56.100 -0.068 0.000 0.981 93 R CB -0.733 29.482 30.300 -0.142 0.000 0.870 93 R HN 1.097 nan 8.270 nan 0.000 0.451 94 G N -1.848 106.966 108.800 0.024 0.000 2.347 94 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.341 94 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.341 94 G C -1.199 173.740 174.900 0.066 0.000 1.287 94 G CA -0.657 44.468 45.100 0.041 0.000 0.984 94 G HN 0.050 nan 8.290 nan 0.000 0.526 95 T N 0.576 115.170 114.554 0.067 0.000 2.795 95 T HA 0.762 5.111 4.350 -0.001 0.000 0.282 95 T C -0.066 174.675 174.700 0.068 0.000 0.980 95 T CA 0.437 62.581 62.100 0.074 0.000 1.012 95 T CB 1.320 70.232 68.868 0.072 0.000 0.936 95 T HN 1.222 nan 8.240 nan 0.000 0.457 96 S N 2.781 118.529 115.700 0.081 0.000 2.552 96 S HA 0.527 4.996 4.470 -0.001 0.000 0.272 96 S C -2.917 171.736 174.600 0.089 0.000 1.150 96 S CA -1.271 56.975 58.200 0.077 0.000 0.849 96 S CB 1.438 64.684 63.200 0.077 0.000 1.113 96 S HN 0.395 nan 8.310 nan 0.000 0.458 97 P HA 0.085 nan 4.420 nan 0.000 0.264 97 P C -0.609 176.757 177.300 0.109 0.000 1.193 97 P CA -0.119 63.027 63.100 0.078 0.000 0.763 97 P CB 0.075 31.812 31.700 0.063 0.000 0.810 98 R N 2.564 123.133 120.500 0.116 0.000 2.501 98 R HA 0.248 4.587 4.340 -0.001 0.000 0.319 98 R C -0.593 175.823 176.300 0.193 0.000 0.913 98 R CA 0.492 56.699 56.100 0.178 0.000 1.104 98 R CB -0.581 29.773 30.300 0.090 0.000 0.901 98 R HN 0.616 nan 8.270 nan 0.000 0.407 99 A N 3.880 126.837 122.820 0.228 0.000 2.555 99 A HA 0.255 4.574 4.320 -0.001 0.000 0.297 99 A C -0.737 176.824 177.584 -0.037 0.000 1.060 99 A CA -0.841 51.282 52.037 0.144 0.000 0.710 99 A CB 1.004 20.066 19.000 0.104 0.000 1.282 99 A HN 0.910 nan 8.150 nan 0.000 0.399 100 H N 1.190 120.194 119.070 -0.110 0.000 2.293 100 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 100 H C 1.718 176.896 175.328 -0.250 0.000 1.082 100 H CA 2.248 58.076 56.048 -0.366 0.000 1.308 100 H CB 0.062 29.717 29.762 -0.178 0.000 1.375 100 H HN 0.770 nan 8.280 nan 0.000 0.495 101 Q N 1.358 121.166 119.800 0.014 0.000 2.540 101 Q HA -0.086 4.254 4.340 -0.001 0.000 0.256 101 Q C -0.385 175.698 176.000 0.138 0.000 1.084 101 Q CA -0.018 55.778 55.803 -0.011 0.000 0.956 101 Q CB 0.179 28.889 28.738 -0.047 0.000 1.303 101 Q HN 0.168 nan 8.270 nan 0.000 0.509 102 F N 1.136 121.055 119.950 -0.052 0.000 2.553 102 F HA 0.246 4.773 4.527 -0.001 0.000 0.356 102 F C -1.512 174.277 175.800 -0.018 0.000 1.142 102 F CA -1.994 55.983 58.000 -0.038 0.000 1.322 102 F CB -1.089 37.898 39.000 -0.021 0.000 1.126 102 F HN 0.457 nan 8.300 nan 0.000 0.599 103 P HA 0.099 nan 4.420 nan 0.000 0.286 103 P C -0.563 176.794 177.300 0.095 0.000 1.293 103 P CA -0.572 62.589 63.100 0.101 0.000 0.770 103 P CB 0.356 32.094 31.700 0.063 0.000 1.206 104 E N 0.405 120.643 120.200 0.065 0.000 2.344 104 E HA 0.001 4.350 4.350 -0.001 0.000 0.270 104 E C -0.548 176.080 176.600 0.046 0.000 1.021 104 E CA 0.017 56.450 56.400 0.054 0.000 0.887 104 E CB -0.444 29.280 29.700 0.040 0.000 0.997 104 E HN 0.258 nan 8.360 nan 0.000 0.429 105 N N 1.653 120.381 118.700 0.047 0.000 2.648 105 N HA -0.094 4.645 4.740 -0.001 0.000 0.210 105 N C 0.590 176.111 175.510 0.018 0.000 1.464 105 N CA 0.981 54.050 53.050 0.032 0.000 0.890 105 N CB -0.155 38.355 38.487 0.039 0.000 1.179 105 N HN 0.695 nan 8.380 nan 0.000 0.476 106 T N -4.937 109.628 114.554 0.018 0.000 3.000 106 T HA 0.128 4.477 4.350 -0.001 0.000 0.248 106 T C 0.697 175.401 174.700 0.007 0.000 1.034 106 T CA -0.270 61.837 62.100 0.013 0.000 1.060 106 T CB 0.045 68.923 68.868 0.016 0.000 0.983 106 T HN -0.144 nan 8.240 nan 0.000 0.482 107 V N 3.043 122.963 119.914 0.009 0.000 2.599 107 V HA 0.161 4.280 4.120 -0.001 0.000 0.300 107 V C 0.431 176.520 176.094 -0.008 0.000 1.034 107 V CA -0.111 62.193 62.300 0.007 0.000 1.115 107 V CB 0.261 32.093 31.823 0.014 0.000 0.934 107 V HN 0.391 nan 8.190 nan 0.000 0.485 108 K N 5.962 126.358 120.400 -0.007 0.000 2.174 108 K HA 0.379 4.698 4.320 -0.001 0.000 0.275 108 K C -2.461 174.129 176.600 -0.017 0.000 1.015 108 K CA -1.532 54.742 56.287 -0.023 0.000 0.933 108 K CB 1.110 33.597 32.500 -0.020 0.000 1.025 108 K HN 0.405 nan 8.250 nan 0.000 0.463 109 P HA 0.058 nan 4.420 nan 0.000 0.275 109 P C -0.873 176.441 177.300 0.024 0.000 1.228 109 P CA -0.382 62.704 63.100 -0.023 0.000 0.786 109 P CB 0.686 32.346 31.700 -0.067 0.000 0.927 110 V N 4.856 124.816 119.914 0.078 0.000 2.407 110 V HA 0.324 4.443 4.120 -0.001 0.000 0.278 110 V C 0.394 176.598 176.094 0.183 0.000 1.037 110 V CA -0.283 62.110 62.300 0.155 0.000 0.900 110 V CB 0.836 32.773 31.823 0.190 0.000 0.983 110 V HN 0.397 nan 8.190 nan 0.000 0.459 111 I N 5.942 126.655 120.570 0.238 0.000 2.378 111 I HA 0.474 4.644 4.170 -0.001 0.000 0.291 111 I C -0.742 175.554 176.117 0.298 0.000 0.992 111 I CA -0.371 61.086 61.300 0.261 0.000 1.154 111 I CB 1.585 39.733 38.000 0.247 0.000 1.315 111 I HN 0.327 nan 8.210 nan 0.000 0.448 112 I N 4.763 125.502 120.570 0.282 0.000 2.509 112 I HA 0.662 4.831 4.170 -0.001 0.000 0.293 112 I C 0.200 176.530 176.117 0.355 0.000 1.020 112 I CA -0.347 61.118 61.300 0.275 0.000 1.088 112 I CB 1.818 39.954 38.000 0.226 0.000 1.267 112 I HN 0.654 nan 8.210 nan 0.000 0.430 113 G N 5.980 115.000 108.800 0.366 0.000 2.753 113 G HA2 0.670 4.629 3.960 -0.001 0.000 0.297 113 G HA3 0.670 4.629 3.960 -0.001 0.000 0.297 113 G C -1.952 173.218 174.900 0.450 0.000 1.430 113 G CA -0.371 44.969 45.100 0.401 0.000 1.040 113 G HN 0.539 nan 8.290 nan 0.000 0.530 114 Y N -1.038 119.420 120.300 0.264 0.000 2.638 114 Y HA 0.841 5.390 4.550 -0.001 0.000 0.335 114 Y C -0.085 175.921 175.900 0.176 0.000 1.155 114 Y CA -1.131 57.078 58.100 0.180 0.000 1.046 114 Y CB 1.001 39.539 38.460 0.129 0.000 1.303 114 Y HN 0.785 nan 8.280 nan 0.000 0.460 115 T N -0.480 114.165 114.554 0.152 0.000 2.948 115 T HA 0.712 5.062 4.350 -0.001 0.000 0.285 115 T C -1.090 173.588 174.700 -0.036 0.000 1.019 115 T CA -0.921 61.178 62.100 -0.002 0.000 1.013 115 T CB 2.133 71.022 68.868 0.036 0.000 1.117 115 T HN 0.927 nan 8.240 nan 0.000 0.533 116 K N 0.760 121.032 120.400 -0.214 0.000 2.565 116 K HA 0.326 4.645 4.320 -0.001 0.000 0.251 116 K C -1.440 175.028 176.600 -0.219 0.000 0.956 116 K CA -0.459 55.697 56.287 -0.217 0.000 0.809 116 K CB 2.213 34.519 32.500 -0.323 0.000 1.267 116 K HN 0.714 nan 8.250 nan 0.000 0.438 117 E N 2.504 122.652 120.200 -0.087 0.000 2.290 117 E HA 0.173 4.522 4.350 -0.001 0.000 0.277 117 E C -1.348 175.234 176.600 -0.029 0.000 1.035 117 E CA 0.232 56.605 56.400 -0.044 0.000 0.873 117 E CB 0.640 30.336 29.700 -0.007 0.000 1.029 117 E HN 0.497 nan 8.360 nan 0.000 0.419 118 N N 4.417 123.115 118.700 -0.003 0.000 2.578 118 N HA 0.301 5.040 4.740 -0.001 0.000 0.282 118 N C -2.893 172.655 175.510 0.063 0.000 1.119 118 N CA -1.436 51.644 53.050 0.049 0.000 0.948 118 N CB 1.567 40.120 38.487 0.110 0.000 1.546 118 N HN 0.214 nan 8.380 nan 0.000 0.525 119 P HA 0.211 nan 4.420 nan 0.000 0.274 119 P C -0.705 176.650 177.300 0.091 0.000 1.237 119 P CA -0.233 62.910 63.100 0.072 0.000 0.793 119 P CB 1.014 32.751 31.700 0.061 0.000 0.977 120 R N 1.919 122.484 120.500 0.107 0.000 2.623 120 R HA 0.136 4.475 4.340 -0.001 0.000 0.271 120 R C -1.491 174.864 176.300 0.092 0.000 1.043 120 R CA -1.147 55.029 56.100 0.127 0.000 1.083 120 R CB -0.487 29.907 30.300 0.156 0.000 0.974 120 R HN 0.427 nan 8.270 nan 0.000 0.436 121 P HA 0.020 nan 4.420 nan 0.000 0.230 121 P C 0.439 177.754 177.300 0.024 0.000 1.791 121 P CA 0.167 63.300 63.100 0.055 0.000 1.020 121 P CB 0.056 31.792 31.700 0.059 0.000 1.977 122 L N 0.354 121.594 121.223 0.030 0.000 2.012 122 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 122 L C 2.640 179.506 176.870 -0.007 0.000 1.073 122 L CA 1.784 56.632 54.840 0.014 0.000 0.748 122 L CB -0.812 41.259 42.059 0.019 0.000 0.891 122 L HN 0.243 nan 8.230 nan 0.000 0.431 123 E N 0.298 120.494 120.200 -0.007 0.000 2.118 123 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 123 E C 1.903 178.476 176.600 -0.045 0.000 0.992 123 E CA 1.345 57.733 56.400 -0.020 0.000 0.804 123 E CB 0.120 29.813 29.700 -0.012 0.000 0.741 123 E HN 0.463 nan 8.360 nan 0.000 0.458 124 N N 0.427 119.086 118.700 -0.068 0.000 2.216 124 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 124 N C 1.954 177.400 175.510 -0.106 0.000 1.017 124 N CA 0.750 53.723 53.050 -0.129 0.000 0.861 124 N CB -0.202 38.149 38.487 -0.226 0.000 0.986 124 N HN 0.254 nan 8.380 nan 0.000 0.428 125 L N 0.782 121.962 121.223 -0.073 0.000 2.191 125 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 125 L C 2.331 179.166 176.870 -0.058 0.000 1.103 125 L CA 1.093 55.893 54.840 -0.067 0.000 0.769 125 L CB -0.259 41.773 42.059 -0.044 0.000 0.908 125 L HN 0.273 nan 8.230 nan 0.000 0.438 126 E N 0.210 120.382 120.200 -0.046 0.000 2.045 126 E HA -0.122 4.227 4.350 -0.001 0.000 0.190 126 E C 2.054 178.633 176.600 -0.035 0.000 0.968 126 E CA 0.410 56.788 56.400 -0.037 0.000 0.813 126 E CB 0.322 30.005 29.700 -0.028 0.000 0.780 126 E HN 0.172 nan 8.360 nan 0.000 0.455 127 K N 0.165 120.542 120.400 -0.038 0.000 2.228 127 K HA 0.122 4.442 4.320 -0.001 0.000 0.202 127 K C 0.882 177.460 176.600 -0.036 0.000 1.051 127 K CA 0.883 57.150 56.287 -0.033 0.000 0.960 127 K CB 0.330 32.812 32.500 -0.032 0.000 0.743 127 K HN 0.334 nan 8.250 nan 0.000 0.458 128 G N 0.761 109.528 108.800 -0.054 0.000 2.661 128 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.685 128 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.685 128 G C -0.525 174.328 174.900 -0.077 0.000 1.298 128 G CA -0.432 44.637 45.100 -0.051 0.000 0.855 128 G HN 0.299 nan 8.290 nan 0.000 0.560 129 V N -3.188 116.685 119.914 -0.069 0.000 3.167 129 V HA 0.961 5.080 4.120 -0.001 0.000 0.310 129 V C -0.015 176.081 176.094 0.003 0.000 1.207 129 V CA -1.226 61.032 62.300 -0.070 0.000 1.059 129 V CB 1.928 33.636 31.823 -0.193 0.000 1.079 129 V HN 1.024 nan 8.190 nan 0.000 0.446 130 K N 0.971 121.391 120.400 0.033 0.000 2.110 130 K HA 0.894 5.213 4.320 -0.001 0.000 0.263 130 K C -0.302 176.336 176.600 0.063 0.000 0.975 130 K CA 0.054 56.361 56.287 0.033 0.000 0.895 130 K CB 1.843 34.358 32.500 0.024 0.000 1.060 130 K HN 1.197 nan 8.250 nan 0.000 0.448 131 A N 0.844 123.668 122.820 0.007 0.000 2.564 131 A HA 0.756 5.075 4.320 -0.001 0.000 0.288 131 A C -1.065 176.460 177.584 -0.099 0.000 1.164 131 A CA -0.590 51.440 52.037 -0.013 0.000 0.712 131 A CB 2.097 21.086 19.000 -0.018 0.000 1.303 131 A HN 0.557 nan 8.150 nan 0.000 0.418 132 T N -0.807 113.683 114.554 -0.106 0.000 2.883 132 T HA 0.632 4.981 4.350 -0.001 0.000 0.301 132 T C -1.796 172.857 174.700 -0.079 0.000 1.158 132 T CA -0.319 61.707 62.100 -0.122 0.000 1.007 132 T CB 0.541 69.405 68.868 -0.006 0.000 1.186 132 T HN 0.422 nan 8.240 nan 0.000 0.499 133 F N 2.560 122.566 119.950 0.094 0.000 2.411 133 F HA 0.619 5.145 4.527 -0.000 0.000 0.355 133 F C 0.178 176.080 175.800 0.170 0.000 1.117 133 F CA -0.708 57.382 58.000 0.149 0.000 1.139 133 F CB 1.338 40.405 39.000 0.111 0.000 1.120 133 F HN 0.215 nan 8.300 nan 0.000 0.493 134 V N 3.168 123.290 119.914 0.346 0.000 2.588 134 V HA 0.248 4.368 4.120 -0.001 0.000 0.304 134 V C -0.089 175.913 176.094 -0.152 0.000 1.042 134 V CA -1.297 61.075 62.300 0.120 0.000 0.877 134 V CB 1.812 33.673 31.823 0.063 0.000 0.996 134 V HN 0.657 nan 8.190 nan 0.000 0.425 135 E N 2.529 122.566 120.200 -0.272 0.000 2.384 135 E HA 0.008 4.357 4.350 -0.001 0.000 0.266 135 E C -0.612 175.804 176.600 -0.306 0.000 1.012 135 E CA -0.278 55.791 56.400 -0.551 0.000 0.901 135 E CB 0.640 30.180 29.700 -0.267 0.000 0.967 135 E HN 0.683 nan 8.360 nan 0.000 0.435 136 D N 4.630 124.840 120.400 -0.317 0.000 2.374 136 D HA 0.061 4.700 4.640 -0.001 0.000 0.240 136 D C 0.567 176.812 176.300 -0.092 0.000 1.229 136 D CA -0.141 53.767 54.000 -0.153 0.000 0.895 136 D CB 0.269 40.987 40.800 -0.136 0.000 1.046 136 D HN 0.503 nan 8.370 nan 0.000 0.498 137 I N 0.535 121.074 120.570 -0.052 0.000 3.941 137 I HA 0.287 4.456 4.170 -0.001 0.000 0.335 137 I C 0.700 176.831 176.117 0.024 0.000 1.402 137 I CA -0.698 60.591 61.300 -0.019 0.000 1.112 137 I CB 0.169 38.157 38.000 -0.019 0.000 1.043 137 I HN -0.106 nan 8.210 nan 0.000 0.395 138 R N 1.957 122.484 120.500 0.045 0.000 2.822 138 R HA 0.121 4.460 4.340 -0.001 0.000 0.277 138 R C -0.020 176.413 176.300 0.221 0.000 1.102 138 R CA -0.491 55.687 56.100 0.131 0.000 1.207 138 R CB 0.200 30.594 30.300 0.158 0.000 1.139 138 R HN 0.461 nan 8.270 nan 0.000 0.557 139 W N 1.177 122.468 121.300 -0.016 0.000 1.992 139 W HA 0.088 4.747 4.660 -0.002 0.000 0.360 139 W C -0.022 176.487 176.519 -0.016 0.000 1.369 139 W CA -0.805 56.534 57.345 -0.010 0.000 1.403 139 W CB -0.340 29.122 29.460 0.004 0.000 1.215 139 W HN 0.439 nan 8.180 nan 0.000 0.643 140 L N 1.946 123.114 121.223 -0.092 0.000 2.627 140 L HA 0.182 4.521 4.340 -0.001 0.000 0.232 140 L C 1.158 177.702 176.870 -0.543 0.000 1.150 140 L CA 0.232 54.915 54.840 -0.261 0.000 0.917 140 L CB -0.612 41.365 42.059 -0.137 0.000 1.104 140 L HN 0.219 nan 8.230 nan 0.000 0.445 141 R N -0.833 118.957 120.500 -1.182 0.000 2.881 141 R HA 0.216 4.556 4.340 -0.001 0.000 0.331 141 R C 0.547 176.344 176.300 -0.839 0.000 1.207 141 R CA -0.158 55.260 56.100 -1.138 0.000 1.265 141 R CB -0.008 29.398 30.300 -1.491 0.000 1.351 141 R HN 0.155 nan 8.270 nan 0.000 0.613 142 C N 0.956 119.992 119.300 -0.439 0.000 2.449 142 C HA -0.071 4.389 4.460 -0.001 0.000 0.283 142 C C 1.981 176.928 174.990 -0.072 0.000 1.453 142 C CA 0.724 59.672 59.018 -0.116 0.000 1.779 142 C CB -0.561 27.134 27.740 -0.074 0.000 1.779 142 C HN 0.586 nan 8.230 nan 0.000 0.546 143 D N 0.764 121.084 120.400 -0.134 0.000 2.312 143 D HA -0.049 4.591 4.640 -0.001 0.000 0.211 143 D C 0.576 176.850 176.300 -0.043 0.000 0.964 143 D CA 0.648 54.598 54.000 -0.083 0.000 0.877 143 D CB -0.119 40.623 40.800 -0.096 0.000 0.924 143 D HN 0.418 nan 8.370 nan 0.000 0.515 144 I N 1.126 121.687 120.570 -0.014 0.000 2.342 144 I HA 0.082 4.251 4.170 -0.001 0.000 0.291 144 I C 0.835 177.019 176.117 0.111 0.000 1.010 144 I CA -0.555 60.781 61.300 0.060 0.000 1.308 144 I CB 1.371 39.456 38.000 0.141 0.000 1.400 144 I HN -0.367 nan 8.210 nan 0.000 0.488 145 K N 5.847 126.261 120.400 0.024 0.000 2.278 145 K HA 0.137 4.456 4.320 -0.001 0.000 0.237 145 K C 0.175 176.813 176.600 0.064 0.000 1.229 145 K CA -0.122 56.140 56.287 -0.042 0.000 1.155 145 K CB 0.201 32.523 32.500 -0.295 0.000 1.590 145 K HN 0.766 nan 8.250 nan 0.000 0.290 146 S N 0.314 116.152 115.700 0.231 0.000 2.730 146 S HA 0.297 4.766 4.470 -0.001 0.000 0.284 146 S C 1.148 175.926 174.600 0.297 0.000 1.153 146 S CA -0.787 57.563 58.200 0.250 0.000 0.995 146 S CB 0.879 64.209 63.200 0.215 0.000 1.058 146 S HN 0.439 nan 8.310 nan 0.000 0.552 147 L N 0.571 121.907 121.223 0.189 0.000 2.610 147 L HA 0.157 4.496 4.340 -0.001 0.000 0.232 147 L C 0.866 177.738 176.870 0.002 0.000 1.149 147 L CA 0.220 55.118 54.840 0.096 0.000 0.872 147 L CB -0.701 41.410 42.059 0.086 0.000 0.992 147 L HN 0.657 nan 8.230 nan 0.000 0.447 148 N N 1.245 119.920 118.700 -0.042 0.000 2.605 148 N HA 0.133 4.872 4.740 -0.001 0.000 0.258 148 N C 0.239 175.684 175.510 -0.108 0.000 1.156 148 N CA -0.034 52.922 53.050 -0.156 0.000 1.008 148 N CB 0.532 38.785 38.487 -0.390 0.000 1.354 148 N HN 0.305 nan 8.380 nan 0.000 0.509 149 L N 2.252 123.432 121.223 -0.072 0.000 3.014 149 L HA 0.115 4.454 4.340 -0.001 0.000 0.263 149 L C 1.554 178.390 176.870 -0.055 0.000 1.207 149 L CA -0.114 54.701 54.840 -0.041 0.000 1.017 149 L CB 0.299 42.334 42.059 -0.041 0.000 1.360 149 L HN 0.390 nan 8.230 nan 0.000 0.560 150 L N 0.652 121.830 121.223 -0.076 0.000 2.131 150 L HA -0.017 4.322 4.340 -0.001 0.000 0.210 150 L C 2.262 179.103 176.870 -0.048 0.000 1.092 150 L CA 2.002 56.801 54.840 -0.068 0.000 0.759 150 L CB -0.775 41.237 42.059 -0.078 0.000 0.903 150 L HN 0.247 nan 8.230 nan 0.000 0.435 151 G N -1.231 107.546 108.800 -0.039 0.000 2.421 151 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 151 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 151 G C 1.603 176.496 174.900 -0.012 0.000 1.171 151 G CA 0.755 45.844 45.100 -0.017 0.000 0.775 151 G HN 0.570 nan 8.290 nan 0.000 0.543 152 A N -0.069 122.748 122.820 -0.004 0.000 1.969 152 A HA 0.141 4.461 4.320 -0.001 0.000 0.218 152 A C 2.579 180.149 177.584 -0.023 0.000 1.169 152 A CA 1.657 53.691 52.037 -0.003 0.000 0.635 152 A CB -0.472 18.537 19.000 0.015 0.000 0.810 152 A HN 0.250 nan 8.150 nan 0.000 0.445 153 V N 0.078 119.969 119.914 -0.038 0.000 2.307 153 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 153 V C 2.523 178.590 176.094 -0.045 0.000 1.045 153 V CA 1.914 64.182 62.300 -0.053 0.000 1.024 153 V CB -0.643 31.142 31.823 -0.064 0.000 0.651 153 V HN 0.585 nan 8.190 nan 0.000 0.449 154 L N -0.233 120.969 121.223 -0.035 0.000 2.141 154 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 154 L C 2.640 179.502 176.870 -0.014 0.000 1.094 154 L CA 1.324 56.149 54.840 -0.026 0.000 0.763 154 L CB -0.693 41.352 42.059 -0.023 0.000 0.908 154 L HN 0.370 nan 8.230 nan 0.000 0.437 155 A N 0.290 123.103 122.820 -0.012 0.000 1.872 155 A HA -0.215 4.104 4.320 -0.001 0.000 0.214 155 A C 2.297 179.883 177.584 0.003 0.000 1.187 155 A CA 1.676 53.712 52.037 -0.000 0.000 0.614 155 A CB -0.335 18.664 19.000 -0.001 0.000 0.826 155 A HN 0.209 nan 8.150 nan 0.000 0.442 156 K N -0.189 120.203 120.400 -0.013 0.000 2.152 156 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 156 K C 2.127 178.731 176.600 0.008 0.000 1.048 156 K CA 1.954 58.229 56.287 -0.019 0.000 0.933 156 K CB -0.228 32.242 32.500 -0.051 0.000 0.721 156 K HN 0.464 nan 8.250 nan 0.000 0.447 157 Q N 0.709 120.505 119.800 -0.007 0.000 2.172 157 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 157 Q C 1.847 177.881 176.000 0.056 0.000 0.964 157 Q CA 1.782 57.592 55.803 0.012 0.000 0.855 157 Q CB -0.087 28.636 28.738 -0.027 0.000 0.918 157 Q HN 0.517 nan 8.270 nan 0.000 0.444 158 E N -0.881 119.342 120.200 0.037 0.000 2.110 158 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 158 E C 1.615 178.247 176.600 0.053 0.000 0.988 158 E CA 1.057 57.483 56.400 0.042 0.000 0.804 158 E CB -0.158 29.563 29.700 0.035 0.000 0.745 158 E HN 0.481 nan 8.360 nan 0.000 0.458 159 A N -0.011 122.842 122.820 0.056 0.000 1.872 159 A HA -0.179 4.140 4.320 -0.001 0.000 0.214 159 A C 1.927 179.549 177.584 0.065 0.000 1.187 159 A CA 1.665 53.732 52.037 0.050 0.000 0.614 159 A CB -0.880 18.141 19.000 0.035 0.000 0.826 159 A HN 0.460 nan 8.150 nan 0.000 0.442 160 H N 0.066 119.128 119.070 -0.013 0.000 2.390 160 H HA -0.126 4.429 4.556 -0.001 0.000 0.298 160 H C 1.922 177.252 175.328 0.004 0.000 1.106 160 H CA 2.120 58.163 56.048 -0.009 0.000 1.297 160 H CB 0.036 29.785 29.762 -0.022 0.000 1.375 160 H HN 0.629 nan 8.280 nan 0.000 0.509 161 E N 0.061 120.329 120.200 0.114 0.000 2.152 161 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 161 E C 1.462 178.070 176.600 0.014 0.000 0.983 161 E CA 0.808 57.245 56.400 0.062 0.000 0.818 161 E CB 0.119 29.859 29.700 0.066 0.000 0.758 161 E HN 0.482 nan 8.360 nan 0.000 0.467 162 K N -0.147 120.261 120.400 0.014 0.000 2.505 162 K HA 0.072 4.391 4.320 -0.001 0.000 0.192 162 K C 0.868 177.460 176.600 -0.014 0.000 1.025 162 K CA 0.409 56.700 56.287 0.006 0.000 1.086 162 K CB 0.491 33.001 32.500 0.017 0.000 0.840 162 K HN 0.222 nan 8.250 nan 0.000 0.514 163 G N 0.980 109.752 108.800 -0.048 0.000 2.168 163 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.263 163 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.263 163 G C 0.293 175.175 174.900 -0.030 0.000 0.977 163 G CA 0.070 45.129 45.100 -0.067 0.000 0.659 163 G HN 0.377 nan 8.290 nan 0.000 0.533 164 C N -1.024 118.272 119.300 -0.006 0.000 2.443 164 C HA 0.549 5.008 4.460 -0.001 0.000 0.369 164 C C 1.611 176.651 174.990 0.083 0.000 1.241 164 C CA 0.199 59.241 59.018 0.040 0.000 2.413 164 C CB 0.753 28.511 27.740 0.031 0.000 2.451 164 C HN 0.418 nan 8.230 nan 0.000 0.595 165 Y N 0.668 120.969 120.300 0.001 0.000 2.397 165 Y HA 0.153 4.703 4.550 -0.001 0.000 0.292 165 Y C 0.932 176.861 175.900 0.047 0.000 1.115 165 Y CA 1.429 59.545 58.100 0.026 0.000 1.208 165 Y CB 0.193 38.670 38.460 0.027 0.000 1.046 165 Y HN 0.787 nan 8.280 nan 0.000 0.552 166 E N 0.186 120.426 120.200 0.068 0.000 2.390 166 E HA 0.603 4.953 4.350 -0.001 0.000 0.277 166 E C -1.738 174.882 176.600 0.032 0.000 0.939 166 E CA -0.706 55.689 56.400 -0.009 0.000 0.769 166 E CB 1.702 31.456 29.700 0.090 0.000 1.251 166 E HN 0.153 nan 8.360 nan 0.000 0.450 167 A N 4.340 127.173 122.820 0.021 0.000 2.249 167 A HA 0.622 4.942 4.320 -0.001 0.000 0.314 167 A C -0.540 177.087 177.584 0.071 0.000 1.290 167 A CA -0.581 51.483 52.037 0.045 0.000 0.893 167 A CB 0.027 19.050 19.000 0.038 0.000 1.165 167 A HN 0.599 nan 8.150 nan 0.000 0.530 168 I N 3.665 124.300 120.570 0.110 0.000 2.325 168 I HA 0.206 4.375 4.170 -0.001 0.000 0.291 168 I C -0.213 176.054 176.117 0.250 0.000 1.019 168 I CA -0.007 61.397 61.300 0.172 0.000 1.302 168 I CB 0.971 39.096 38.000 0.209 0.000 1.401 168 I HN 0.520 nan 8.210 nan 0.000 0.485 169 L N 6.860 128.164 121.223 0.134 0.000 2.379 169 L HA 0.535 4.874 4.340 -0.001 0.000 0.269 169 L C -0.609 176.296 176.870 0.059 0.000 1.084 169 L CA -0.808 54.063 54.840 0.051 0.000 0.802 169 L CB 1.071 43.111 42.059 -0.031 0.000 1.175 169 L HN 0.668 nan 8.230 nan 0.000 0.448 170 H N -0.720 118.324 119.070 -0.043 0.000 2.954 170 H HA 0.510 5.065 4.556 -0.002 0.000 0.361 170 H C -1.238 174.033 175.328 -0.094 0.000 1.122 170 H CA -1.112 54.870 56.048 -0.109 0.000 1.217 170 H CB 1.083 30.728 29.762 -0.196 0.000 1.776 170 H HN 0.296 nan 8.280 nan 0.000 0.533 171 R N 3.016 123.504 120.500 -0.021 0.000 2.204 171 R HA 0.209 4.548 4.340 -0.001 0.000 0.341 171 R C -0.367 175.947 176.300 0.023 0.000 1.035 171 R CA -0.617 55.464 56.100 -0.033 0.000 0.887 171 R CB 0.055 30.334 30.300 -0.034 0.000 1.114 171 R HN 0.854 nan 8.270 nan 0.000 0.473 172 N N 3.217 121.949 118.700 0.054 0.000 2.714 172 N HA -0.239 4.500 4.740 -0.001 0.000 0.253 172 N C -0.204 175.315 175.510 0.016 0.000 1.024 172 N CA 0.832 53.911 53.050 0.049 0.000 0.726 172 N CB -0.784 37.708 38.487 0.010 0.000 0.908 172 N HN 0.752 nan 8.380 nan 0.000 0.542 173 N N -3.540 115.193 118.700 0.055 0.000 2.955 173 N HA -0.166 4.573 4.740 -0.001 0.000 0.230 173 N C -0.650 174.694 175.510 -0.278 0.000 0.891 173 N CA 1.788 54.667 53.050 -0.286 0.000 1.002 173 N CB -1.140 37.140 38.487 -0.344 0.000 1.063 173 N HN 0.481 nan 8.380 nan 0.000 0.601 174 T N 1.845 116.331 114.554 -0.113 0.000 2.749 174 T HA 0.413 4.762 4.350 -0.001 0.000 0.295 174 T C 0.699 175.337 174.700 -0.102 0.000 0.936 174 T CA -0.388 61.640 62.100 -0.119 0.000 1.060 174 T CB 1.987 70.819 68.868 -0.059 0.000 0.904 174 T HN -0.072 nan 8.240 nan 0.000 0.500 175 V N 5.063 124.851 119.914 -0.210 0.000 2.585 175 V HA 0.114 4.233 4.120 -0.001 0.000 0.296 175 V C 1.594 177.561 176.094 -0.212 0.000 1.035 175 V CA 0.403 62.577 62.300 -0.210 0.000 1.084 175 V CB 0.616 32.226 31.823 -0.355 0.000 0.953 175 V HN 1.165 nan 8.190 nan 0.000 0.483 176 T N 2.268 116.716 114.554 -0.177 0.000 3.395 176 T HA 0.317 4.666 4.350 -0.001 0.000 0.230 176 T C 0.312 174.846 174.700 -0.278 0.000 0.958 176 T CA 0.367 62.272 62.100 -0.325 0.000 1.377 176 T CB 0.288 68.963 68.868 -0.322 0.000 1.124 176 T HN 0.783 nan 8.240 nan 0.000 0.425 177 E N -0.164 119.938 120.200 -0.164 0.000 2.394 177 E HA 0.594 4.943 4.350 -0.001 0.000 0.266 177 E C -0.515 176.072 176.600 -0.021 0.000 1.065 177 E CA -1.344 54.996 56.400 -0.100 0.000 0.885 177 E CB 0.681 30.319 29.700 -0.105 0.000 1.659 177 E HN 0.470 nan 8.360 nan 0.000 0.462 178 G N -0.348 108.462 108.800 0.016 0.000 2.531 178 G HA2 0.326 4.285 3.960 -0.001 0.000 0.313 178 G HA3 0.326 4.285 3.960 -0.001 0.000 0.313 178 G C 0.729 175.647 174.900 0.030 0.000 1.238 178 G CA -0.093 45.033 45.100 0.044 0.000 0.994 178 G HN 0.553 nan 8.290 nan 0.000 0.493 179 S N -1.493 114.222 115.700 0.025 0.000 2.442 179 S HA -0.088 4.381 4.470 -0.001 0.000 0.236 179 S C 1.423 176.040 174.600 0.029 0.000 1.007 179 S CA 1.541 59.751 58.200 0.017 0.000 0.965 179 S CB -0.134 63.066 63.200 -0.001 0.000 0.773 179 S HN 1.312 nan 8.310 nan 0.000 0.504 180 S N -0.313 115.408 115.700 0.035 0.000 3.022 180 S HA 0.510 4.979 4.470 -0.001 0.000 0.247 180 S C -0.163 174.486 174.600 0.081 0.000 0.845 180 S CA -0.088 58.147 58.200 0.058 0.000 1.104 180 S CB -0.056 63.164 63.200 0.034 0.000 1.228 180 S HN 0.816 nan 8.310 nan 0.000 0.532 181 S N 0.481 116.232 115.700 0.085 0.000 2.643 181 S HA 0.636 5.105 4.470 -0.001 0.000 0.270 181 S C -1.508 173.151 174.600 0.099 0.000 1.166 181 S CA -0.963 57.309 58.200 0.121 0.000 0.815 181 S CB 0.542 63.839 63.200 0.162 0.000 1.139 181 S HN 0.284 nan 8.310 nan 0.000 0.472 182 N N -0.580 118.201 118.700 0.136 0.000 2.466 182 N HA 0.679 5.419 4.740 -0.001 0.000 0.294 182 N C -1.393 174.160 175.510 0.072 0.000 1.129 182 N CA -0.716 52.367 53.050 0.056 0.000 0.931 182 N CB 1.754 40.271 38.487 0.050 0.000 1.193 182 N HN 0.506 nan 8.380 nan 0.000 0.500 183 V N 2.330 122.192 119.914 -0.086 0.000 2.435 183 V HA 0.490 4.609 4.120 -0.001 0.000 0.290 183 V C -0.881 175.080 176.094 -0.221 0.000 1.030 183 V CA -0.460 61.823 62.300 -0.029 0.000 0.881 183 V CB 0.434 32.278 31.823 0.035 0.000 0.983 183 V HN 0.512 nan 8.190 nan 0.000 0.445 184 F N 1.806 121.648 119.950 -0.181 0.000 2.532 184 F HA 0.820 5.347 4.527 -0.001 0.000 0.321 184 F C 0.635 176.261 175.800 -0.290 0.000 1.089 184 F CA -0.487 57.309 58.000 -0.340 0.000 0.926 184 F CB 2.441 40.771 39.000 -1.115 0.000 1.168 184 F HN 0.585 nan 8.300 nan 0.000 0.459 185 G N 2.675 111.481 108.800 0.009 0.000 2.591 185 G HA2 0.746 4.706 3.960 -0.001 0.000 0.306 185 G HA3 0.746 4.706 3.960 -0.001 0.000 0.306 185 G C -1.619 173.252 174.900 -0.049 0.000 1.334 185 G CA -0.617 44.377 45.100 -0.178 0.000 0.981 185 G HN 0.547 nan 8.290 nan 0.000 0.491 186 I N 1.030 121.591 120.570 -0.015 0.000 2.465 186 I HA 0.484 4.653 4.170 -0.001 0.000 0.291 186 I C -0.605 175.525 176.117 0.021 0.000 1.014 186 I CA -0.979 60.322 61.300 0.001 0.000 1.093 186 I CB 2.566 40.590 38.000 0.041 0.000 1.267 186 I HN 0.270 nan 8.210 nan 0.000 0.431 187 K N 5.225 125.651 120.400 0.042 0.000 2.601 187 K HA 0.321 4.640 4.320 -0.001 0.000 0.249 187 K C -1.021 175.587 176.600 0.013 0.000 0.966 187 K CA -0.325 56.002 56.287 0.067 0.000 0.827 187 K CB 0.702 33.281 32.500 0.131 0.000 1.178 187 K HN 0.509 nan 8.250 nan 0.000 0.437 188 D N 3.794 124.190 120.400 -0.006 0.000 2.723 188 D HA -0.170 4.470 4.640 -0.001 0.000 0.236 188 D C 0.573 176.773 176.300 -0.166 0.000 1.138 188 D CA 1.891 55.877 54.000 -0.023 0.000 0.676 188 D CB -1.248 39.555 40.800 0.005 0.000 1.069 188 D HN 1.077 nan 8.370 nan 0.000 0.430 189 G N -0.689 107.876 108.800 -0.390 0.000 2.166 189 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.260 189 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.260 189 G C 0.358 174.748 174.900 -0.850 0.000 0.986 189 G CA 0.477 44.942 45.100 -1.057 0.000 0.683 189 G HN 0.581 nan 8.290 nan 0.000 0.527 190 I N 0.127 120.380 120.570 -0.528 0.000 2.433 190 I HA 0.462 4.632 4.170 -0.001 0.000 0.292 190 I C -0.081 175.675 176.117 -0.602 0.000 1.001 190 I CA -1.161 59.819 61.300 -0.533 0.000 1.119 190 I CB 1.716 39.424 38.000 -0.486 0.000 1.289 190 I HN 0.013 nan 8.210 nan 0.000 0.438 191 L N 8.036 128.956 121.223 -0.505 0.000 2.265 191 L HA 0.381 4.720 4.340 -0.001 0.000 0.288 191 L C -1.235 175.418 176.870 -0.363 0.000 1.058 191 L CA 0.187 54.854 54.840 -0.288 0.000 0.809 191 L CB 0.080 42.102 42.059 -0.062 0.000 1.179 191 L HN 0.265 nan 8.230 nan 0.000 0.429 192 Y N 3.006 123.329 120.300 0.038 0.000 2.429 192 Y HA 0.744 5.293 4.550 -0.001 0.000 0.342 192 Y C 0.411 176.435 175.900 0.206 0.000 1.004 192 Y CA -0.687 57.461 58.100 0.080 0.000 1.075 192 Y CB 2.295 40.734 38.460 -0.035 0.000 1.214 192 Y HN 0.568 nan 8.280 nan 0.000 0.455 193 T N 1.485 116.228 114.554 0.315 0.000 3.047 193 T HA 0.116 4.466 4.350 -0.001 0.000 0.340 193 T C -1.692 173.011 174.700 0.005 0.000 1.421 193 T CA -0.708 61.413 62.100 0.034 0.000 1.090 193 T CB 0.472 69.025 68.868 -0.525 0.000 1.292 193 T HN 0.759 nan 8.240 nan 0.000 0.480 194 H N 5.190 124.138 119.070 -0.203 0.000 3.001 194 H HA 0.184 4.739 4.556 -0.002 0.000 0.334 194 H C -2.183 173.071 175.328 -0.123 0.000 1.034 194 H CA -0.503 55.435 56.048 -0.183 0.000 1.420 194 H CB 1.011 30.626 29.762 -0.246 0.000 1.405 194 H HN 0.357 nan 8.280 nan 0.000 0.593 195 P HA 0.052 nan 4.420 nan 0.000 0.272 195 P C -1.014 176.377 177.300 0.152 0.000 1.230 195 P CA -0.473 62.635 63.100 0.014 0.000 0.788 195 P CB 0.495 32.147 31.700 -0.079 0.000 0.949 196 A N 2.281 125.139 122.820 0.063 0.000 2.922 196 A HA 0.248 4.568 4.320 -0.001 0.000 0.298 196 A C 0.611 178.209 177.584 0.023 0.000 1.588 196 A CA -0.351 51.710 52.037 0.040 0.000 1.288 196 A CB -1.524 17.486 19.000 0.016 0.000 1.130 196 A HN 0.668 nan 8.150 nan 0.000 0.557 197 N N 0.724 119.448 118.700 0.039 0.000 3.124 197 N HA 0.142 4.881 4.740 -0.001 0.000 0.350 197 N C 0.729 176.217 175.510 -0.038 0.000 1.411 197 N CA -0.360 52.694 53.050 0.006 0.000 0.729 197 N CB -0.080 38.423 38.487 0.027 0.000 1.379 197 N HN 0.226 nan 8.380 nan 0.000 0.599 198 N N -0.551 118.111 118.700 -0.064 0.000 2.520 198 N HA -0.093 4.646 4.740 -0.001 0.000 0.185 198 N C 0.656 176.076 175.510 -0.150 0.000 1.068 198 N CA 0.785 53.759 53.050 -0.126 0.000 0.911 198 N CB -0.274 38.122 38.487 -0.152 0.000 0.961 198 N HN 0.428 nan 8.380 nan 0.000 0.446 199 M N 0.697 120.226 119.600 -0.119 0.000 2.506 199 M HA 0.239 4.718 4.480 -0.001 0.000 0.260 199 M C 1.114 177.269 176.300 -0.241 0.000 1.104 199 M CA 0.431 55.621 55.300 -0.183 0.000 1.112 199 M CB -0.398 32.078 32.600 -0.206 0.000 1.401 199 M HN 0.268 nan 8.290 nan 0.000 0.473 200 I N -3.772 116.677 120.570 -0.201 0.000 3.191 200 I HA 0.780 4.949 4.170 -0.001 0.000 0.313 200 I C -0.785 175.277 176.117 -0.091 0.000 1.193 200 I CA -1.450 59.747 61.300 -0.171 0.000 0.968 200 I CB 1.787 39.649 38.000 -0.230 0.000 1.262 200 I HN -0.186 nan 8.210 nan 0.000 0.456 201 A N 2.324 125.110 122.820 -0.057 0.000 2.366 201 A HA 0.351 4.671 4.320 -0.001 0.000 0.272 201 A C 0.028 177.597 177.584 -0.025 0.000 1.135 201 A CA -0.468 51.551 52.037 -0.030 0.000 0.804 201 A CB 0.429 19.427 19.000 -0.004 0.000 1.064 201 A HN 0.737 nan 8.150 nan 0.000 0.499 202 K N 3.201 123.586 120.400 -0.024 0.000 2.111 202 K HA 0.255 4.574 4.320 -0.001 0.000 0.249 202 K C 0.735 177.334 176.600 -0.001 0.000 1.157 202 K CA 0.046 56.327 56.287 -0.010 0.000 1.048 202 K CB -0.367 32.124 32.500 -0.015 0.000 1.498 202 K HN 0.863 nan 8.250 nan 0.000 0.344 203 G N 2.706 111.523 108.800 0.028 0.000 2.484 203 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.235 203 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.235 203 G C 0.885 175.813 174.900 0.046 0.000 1.282 203 G CA -0.419 44.714 45.100 0.055 0.000 0.857 203 G HN 0.676 nan 8.290 nan 0.000 0.571 204 I N 0.892 121.464 120.570 0.004 0.000 2.584 204 I HA -0.102 4.068 4.170 -0.001 0.000 0.255 204 I C 2.787 178.954 176.117 0.083 0.000 1.145 204 I CA 1.003 62.265 61.300 -0.064 0.000 1.462 204 I CB -0.096 37.677 38.000 -0.378 0.000 1.102 204 I HN 0.511 nan 8.210 nan 0.000 0.433 205 T N 0.564 115.229 114.554 0.185 0.000 2.777 205 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 205 T C 1.999 176.853 174.700 0.256 0.000 1.040 205 T CA 1.099 63.368 62.100 0.282 0.000 1.141 205 T CB -0.292 68.739 68.868 0.272 0.000 0.868 205 T HN 0.307 nan 8.240 nan 0.000 0.444 206 R N 1.240 121.910 120.500 0.283 0.000 2.096 206 R HA -0.184 4.155 4.340 -0.001 0.000 0.240 206 R C 1.605 178.105 176.300 0.333 0.000 1.139 206 R CA 2.152 58.509 56.100 0.429 0.000 0.952 206 R CB -0.395 30.114 30.300 0.348 0.000 0.854 206 R HN 0.246 nan 8.270 nan 0.000 0.436 207 D N -0.212 120.311 120.400 0.205 0.000 2.219 207 D HA -0.081 4.558 4.640 -0.001 0.000 0.205 207 D C 1.880 178.265 176.300 0.142 0.000 0.970 207 D CA 0.809 54.897 54.000 0.146 0.000 0.851 207 D CB 0.081 40.925 40.800 0.073 0.000 0.943 207 D HN 0.108 nan 8.370 nan 0.000 0.488 208 V N 0.171 120.191 119.914 0.175 0.000 2.453 208 V HA -0.140 3.979 4.120 -0.001 0.000 0.247 208 V C 2.474 178.704 176.094 0.227 0.000 1.048 208 V CA 0.780 63.209 62.300 0.215 0.000 1.049 208 V CB -0.123 31.910 31.823 0.350 0.000 0.672 208 V HN 0.068 nan 8.190 nan 0.000 0.457 209 V N -0.080 119.944 119.914 0.182 0.000 2.427 209 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 209 V C 2.147 178.278 176.094 0.061 0.000 1.051 209 V CA 1.955 64.286 62.300 0.052 0.000 1.048 209 V CB -0.397 31.323 31.823 -0.171 0.000 0.666 209 V HN 0.448 nan 8.190 nan 0.000 0.456 210 I N 0.322 120.968 120.570 0.128 0.000 2.394 210 I HA -0.183 3.986 4.170 -0.001 0.000 0.251 210 I C 2.553 178.729 176.117 0.098 0.000 1.136 210 I CA 1.282 62.665 61.300 0.138 0.000 1.425 210 I CB -0.441 37.669 38.000 0.183 0.000 1.079 210 I HN 0.294 nan 8.210 nan 0.000 0.425 211 A N -0.310 122.570 122.820 0.099 0.000 1.968 211 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 211 A C 2.404 180.036 177.584 0.079 0.000 1.169 211 A CA 1.223 53.308 52.037 0.079 0.000 0.638 211 A CB -0.984 18.062 19.000 0.076 0.000 0.812 211 A HN 0.501 nan 8.150 nan 0.000 0.446 212 C N -1.001 118.357 119.300 0.097 0.000 2.446 212 C HA 0.079 4.539 4.460 -0.001 0.000 0.277 212 C C 3.295 178.332 174.990 0.079 0.000 1.275 212 C CA 0.783 59.857 59.018 0.093 0.000 1.727 212 C CB -1.198 26.612 27.740 0.117 0.000 2.010 212 C HN 0.700 nan 8.230 nan 0.000 0.486 213 A N 1.246 124.109 122.820 0.072 0.000 1.898 213 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 213 A C 1.889 179.507 177.584 0.056 0.000 1.181 213 A CA 1.823 53.900 52.037 0.067 0.000 0.620 213 A CB -0.574 18.455 19.000 0.049 0.000 0.819 213 A HN 0.629 nan 8.150 nan 0.000 0.442 214 N N 0.121 118.852 118.700 0.050 0.000 2.166 214 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 214 N C 1.567 177.103 175.510 0.044 0.000 1.019 214 N CA 1.563 54.637 53.050 0.040 0.000 0.856 214 N CB -0.400 38.110 38.487 0.038 0.000 0.993 214 N HN 0.678 nan 8.380 nan 0.000 0.426 215 E N 0.283 120.514 120.200 0.050 0.000 2.204 215 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 215 E C 1.350 177.983 176.600 0.055 0.000 0.989 215 E CA 0.618 57.046 56.400 0.047 0.000 0.824 215 E CB -0.003 29.724 29.700 0.046 0.000 0.756 215 E HN 0.556 nan 8.360 nan 0.000 0.477 216 I N -2.297 118.317 120.570 0.074 0.000 3.884 216 I HA 0.210 4.380 4.170 -0.001 0.000 0.330 216 I C -0.400 175.789 176.117 0.119 0.000 1.451 216 I CA -0.370 60.988 61.300 0.097 0.000 1.165 216 I CB 0.161 38.236 38.000 0.126 0.000 1.097 216 I HN -0.117 nan 8.210 nan 0.000 0.404 217 N N 2.159 120.908 118.700 0.080 0.000 2.714 217 N HA -0.228 4.511 4.740 -0.001 0.000 0.250 217 N C 0.017 175.558 175.510 0.051 0.000 1.117 217 N CA 1.251 54.338 53.050 0.063 0.000 0.719 217 N CB -1.022 37.504 38.487 0.064 0.000 1.081 217 N HN 0.689 nan 8.380 nan 0.000 0.557 218 M N 1.101 120.724 119.600 0.039 0.000 2.144 218 M HA 0.296 4.776 4.480 -0.001 0.000 0.356 218 M C -2.321 173.911 176.300 -0.114 0.000 1.217 218 M CA -1.185 54.065 55.300 -0.083 0.000 1.087 218 M CB 1.051 33.609 32.600 -0.071 0.000 1.609 218 M HN -0.237 nan 8.290 nan 0.000 0.467 219 P HA 0.119 nan 4.420 nan 0.000 0.268 219 P C -1.385 175.805 177.300 -0.184 0.000 1.204 219 P CA -0.290 62.718 63.100 -0.152 0.000 0.768 219 P CB 0.653 32.249 31.700 -0.175 0.000 0.842 220 V N 4.706 124.549 119.914 -0.118 0.000 2.448 220 V HA 0.370 4.489 4.120 -0.001 0.000 0.295 220 V C 0.062 176.102 176.094 -0.091 0.000 1.025 220 V CA -0.463 61.779 62.300 -0.097 0.000 0.859 220 V CB 1.708 33.531 31.823 -0.000 0.000 0.988 220 V HN 0.418 nan 8.190 nan 0.000 0.431 221 K N 3.562 123.886 120.400 -0.126 0.000 2.535 221 K HA 0.435 4.754 4.320 -0.001 0.000 0.253 221 K C -0.606 176.045 176.600 0.084 0.000 0.953 221 K CA -0.439 55.836 56.287 -0.020 0.000 0.863 221 K CB 2.145 34.644 32.500 -0.001 0.000 1.111 221 K HN 0.659 nan 8.250 nan 0.000 0.431 222 E N 4.122 124.361 120.200 0.065 0.000 1.856 222 E HA 0.206 4.556 4.350 -0.001 0.000 0.263 222 E C -0.512 176.108 176.600 0.032 0.000 1.137 222 E CA 0.044 56.477 56.400 0.054 0.000 1.007 222 E CB 0.189 29.904 29.700 0.025 0.000 1.117 222 E HN 0.357 nan 8.360 nan 0.000 0.438 223 I N 3.438 124.064 120.570 0.093 0.000 2.582 223 I HA 0.293 4.463 4.170 -0.001 0.000 0.292 223 I C -2.322 173.813 176.117 0.030 0.000 1.066 223 I CA -2.608 58.717 61.300 0.042 0.000 1.053 223 I CB 2.640 40.711 38.000 0.119 0.000 1.241 223 I HN 0.147 nan 8.210 nan 0.000 0.421 224 P HA 0.271 nan 4.420 nan 0.000 0.278 224 P C -1.302 175.961 177.300 -0.062 0.000 1.238 224 P CA -0.033 62.938 63.100 -0.216 0.000 0.794 224 P CB 0.578 32.054 31.700 -0.373 0.000 0.955 225 F N -1.248 118.648 119.950 -0.090 0.000 2.561 225 F HA 0.667 5.193 4.527 -0.001 0.000 0.321 225 F C 0.546 176.280 175.800 -0.110 0.000 1.065 225 F CA -1.149 56.779 58.000 -0.120 0.000 0.934 225 F CB 0.496 39.407 39.000 -0.150 0.000 1.215 225 F HN 0.285 nan 8.300 nan 0.000 0.471 226 T N -2.707 111.875 114.554 0.047 0.000 2.788 226 T HA 0.247 4.597 4.350 -0.001 0.000 0.280 226 T C 1.273 175.876 174.700 -0.162 0.000 0.984 226 T CA 0.192 62.206 62.100 -0.145 0.000 0.972 226 T CB 1.028 69.777 68.868 -0.197 0.000 1.039 226 T HN 0.940 nan 8.240 nan 0.000 0.530 227 T N -1.535 112.701 114.554 -0.531 0.000 2.833 227 T HA -0.163 4.186 4.350 -0.001 0.000 0.269 227 T C 1.554 176.097 174.700 -0.261 0.000 1.054 227 T CA 1.605 63.283 62.100 -0.703 0.000 1.135 227 T CB -1.023 66.898 68.868 -1.578 0.000 0.869 227 T HN 0.845 nan 8.240 nan 0.000 0.466 228 H N 1.337 120.339 119.070 -0.114 0.000 2.326 228 H HA 0.104 4.659 4.556 -0.002 0.000 0.301 228 H C 2.558 177.899 175.328 0.021 0.000 1.081 228 H CA 1.369 57.401 56.048 -0.028 0.000 1.334 228 H CB -0.065 29.666 29.762 -0.051 0.000 1.385 228 H HN 0.464 nan 8.280 nan 0.000 0.504 229 E N 0.877 121.148 120.200 0.118 0.000 2.110 229 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 229 E C 2.458 179.083 176.600 0.040 0.000 0.988 229 E CA 0.624 57.058 56.400 0.058 0.000 0.804 229 E CB -0.059 29.659 29.700 0.030 0.000 0.745 229 E HN 0.494 nan 8.360 nan 0.000 0.458 230 A N 1.252 124.173 122.820 0.167 0.000 1.902 230 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 230 A C 2.150 179.818 177.584 0.140 0.000 1.181 230 A CA 1.101 53.250 52.037 0.186 0.000 0.623 230 A CB -0.618 18.669 19.000 0.480 0.000 0.818 230 A HN 0.152 nan 8.150 nan 0.000 0.443 231 L N -1.111 120.225 121.223 0.188 0.000 2.362 231 L HA -0.094 4.245 4.340 -0.001 0.000 0.219 231 L C 1.946 178.863 176.870 0.078 0.000 1.134 231 L CA 1.074 56.000 54.840 0.144 0.000 0.807 231 L CB -0.228 41.940 42.059 0.181 0.000 0.927 231 L HN 0.313 nan 8.230 nan 0.000 0.447 232 K N -0.878 119.553 120.400 0.052 0.000 2.404 232 K HA 0.164 4.483 4.320 -0.001 0.000 0.194 232 K C 0.512 177.108 176.600 -0.006 0.000 1.023 232 K CA -0.151 56.148 56.287 0.020 0.000 1.094 232 K CB 0.288 32.794 32.500 0.010 0.000 0.841 232 K HN 0.149 nan 8.250 nan 0.000 0.523 233 M N 1.346 120.932 119.600 -0.023 0.000 2.226 233 M HA -0.017 4.462 4.480 -0.001 0.000 0.324 233 M C 0.746 177.053 176.300 0.011 0.000 1.112 233 M CA 0.635 55.910 55.300 -0.041 0.000 1.176 233 M CB 0.453 32.995 32.600 -0.096 0.000 1.430 233 M HN -0.011 nan 8.290 nan 0.000 0.462 234 D N 1.120 121.538 120.400 0.029 0.000 2.137 234 D HA 0.012 4.651 4.640 -0.001 0.000 0.202 234 D C 0.001 176.352 176.300 0.085 0.000 0.970 234 D CA 1.252 55.291 54.000 0.065 0.000 0.837 234 D CB 0.495 41.349 40.800 0.090 0.000 0.981 234 D HN 0.577 nan 8.370 nan 0.000 0.475 235 E N -0.712 119.543 120.200 0.091 0.000 2.429 235 E HA 0.624 4.973 4.350 -0.001 0.000 0.276 235 E C -1.256 175.408 176.600 0.106 0.000 0.953 235 E CA -0.812 55.665 56.400 0.129 0.000 0.787 235 E CB 2.881 32.702 29.700 0.202 0.000 1.307 235 E HN -0.162 nan 8.360 nan 0.000 0.458 236 L N 2.113 123.424 121.223 0.147 0.000 2.505 236 L HA 0.642 4.981 4.340 -0.001 0.000 0.259 236 L C -2.004 175.004 176.870 0.229 0.000 0.952 236 L CA -0.490 54.414 54.840 0.107 0.000 0.840 236 L CB 1.617 43.730 42.059 0.090 0.000 1.358 236 L HN 0.637 nan 8.230 nan 0.000 0.409 237 F N 2.899 122.954 119.950 0.176 0.000 2.693 237 F HA 0.824 5.350 4.527 -0.001 0.000 0.309 237 F C -1.391 174.549 175.800 0.232 0.000 1.129 237 F CA -1.020 57.068 58.000 0.146 0.000 0.948 237 F CB 0.902 39.945 39.000 0.071 0.000 1.315 237 F HN 0.354 nan 8.300 nan 0.000 0.447 238 V N -0.429 119.773 119.914 0.481 0.000 2.815 238 V HA 0.969 5.088 4.120 -0.001 0.000 0.314 238 V C -0.492 175.878 176.094 0.459 0.000 1.064 238 V CA -0.220 62.325 62.300 0.409 0.000 0.952 238 V CB 1.240 33.238 31.823 0.291 0.000 1.020 238 V HN 1.276 nan 8.190 nan 0.000 0.439 239 T N 0.318 115.127 114.554 0.426 0.000 2.863 239 T HA 0.885 5.234 4.350 -0.001 0.000 0.285 239 T C -0.267 174.578 174.700 0.242 0.000 1.009 239 T CA 0.034 62.323 62.100 0.316 0.000 0.989 239 T CB 1.405 70.506 68.868 0.389 0.000 1.004 239 T HN 2.106 nan 8.240 nan 0.000 0.455 240 S N 0.736 116.553 115.700 0.196 0.000 2.578 240 S HA 0.365 4.834 4.470 -0.001 0.000 0.272 240 S C 0.806 175.530 174.600 0.207 0.000 1.145 240 S CA -0.482 57.832 58.200 0.190 0.000 0.835 240 S CB 0.865 64.164 63.200 0.164 0.000 1.104 240 S HN 0.615 nan 8.310 nan 0.000 0.458 241 T N 1.893 116.583 114.554 0.227 0.000 2.760 241 T HA -0.117 4.232 4.350 -0.001 0.000 0.269 241 T C 1.894 176.715 174.700 0.203 0.000 1.047 241 T CA 2.623 64.883 62.100 0.268 0.000 1.139 241 T CB -0.810 68.181 68.868 0.206 0.000 0.855 241 T HN 0.970 nan 8.240 nan 0.000 0.471 242 T N -1.358 113.274 114.554 0.130 0.000 3.039 242 T HA 0.149 4.498 4.350 -0.001 0.000 0.250 242 T C 2.192 176.983 174.700 0.152 0.000 1.052 242 T CA 0.513 62.675 62.100 0.104 0.000 1.125 242 T CB -0.126 68.755 68.868 0.022 0.000 0.908 242 T HN 0.199 nan 8.240 nan 0.000 0.473 243 S N 0.834 116.637 115.700 0.171 0.000 2.496 243 S HA 0.137 4.606 4.470 -0.001 0.000 0.224 243 S C 0.824 175.486 174.600 0.103 0.000 0.996 243 S CA 0.359 58.668 58.200 0.182 0.000 0.927 243 S CB -0.192 63.161 63.200 0.256 0.000 0.774 243 S HN 0.688 nan 8.310 nan 0.000 0.524 244 E N 0.047 120.308 120.200 0.101 0.000 3.211 244 E HA -0.268 4.082 4.350 -0.001 0.000 0.393 244 E C -0.330 176.132 176.600 -0.231 0.000 1.515 244 E CA 1.557 57.929 56.400 -0.048 0.000 1.385 244 E CB -1.020 28.705 29.700 0.041 0.000 1.616 244 E HN 0.321 nan 8.360 nan 0.000 0.489 245 I N 1.765 122.125 120.570 -0.350 0.000 2.460 245 I HA 0.199 4.369 4.170 -0.001 0.000 0.277 245 I C -0.584 175.403 176.117 -0.217 0.000 1.057 245 I CA -0.138 60.925 61.300 -0.394 0.000 1.179 245 I CB 1.355 38.933 38.000 -0.703 0.000 1.329 245 I HN 0.127 nan 8.210 nan 0.000 0.478 246 T N 6.905 121.433 114.554 -0.043 0.000 2.749 246 T HA 0.336 4.685 4.350 -0.001 0.000 0.287 246 T C -2.474 172.270 174.700 0.074 0.000 0.970 246 T CA -1.369 60.719 62.100 -0.020 0.000 0.980 246 T CB 1.228 70.073 68.868 -0.039 0.000 0.924 246 T HN 0.160 nan 8.240 nan 0.000 0.456 247 P HA 0.247 nan 4.420 nan 0.000 0.276 247 P C -0.874 176.477 177.300 0.085 0.000 1.230 247 P CA -0.440 62.721 63.100 0.102 0.000 0.776 247 P CB 0.598 32.320 31.700 0.037 0.000 0.888 248 V N 5.545 125.536 119.914 0.130 0.000 2.311 248 V HA 0.170 4.289 4.120 -0.001 0.000 0.275 248 V C 1.486 177.618 176.094 0.064 0.000 1.022 248 V CA -0.124 62.228 62.300 0.087 0.000 0.830 248 V CB 0.565 32.449 31.823 0.103 0.000 1.012 248 V HN 0.539 nan 8.190 nan 0.000 0.452 249 I N 1.030 121.621 120.570 0.036 0.000 3.860 249 I HA 0.475 4.644 4.170 -0.001 0.000 0.319 249 I C 0.579 176.707 176.117 0.018 0.000 1.279 249 I CA 0.524 61.841 61.300 0.029 0.000 1.220 249 I CB 0.399 38.410 38.000 0.018 0.000 1.027 249 I HN 0.631 nan 8.210 nan 0.000 0.428 250 E N 1.644 121.848 120.200 0.007 0.000 2.354 250 E HA 0.534 4.884 4.350 -0.001 0.000 0.283 250 E C -1.747 174.828 176.600 -0.042 0.000 0.938 250 E CA -0.697 55.698 56.400 -0.009 0.000 0.777 250 E CB 2.710 32.407 29.700 -0.004 0.000 1.222 250 E HN 0.282 nan 8.360 nan 0.000 0.423 251 I N 3.618 124.144 120.570 -0.074 0.000 2.468 251 I HA 0.225 4.394 4.170 -0.001 0.000 0.285 251 I C -0.838 175.200 176.117 -0.130 0.000 1.039 251 I CA -0.614 60.581 61.300 -0.176 0.000 1.074 251 I CB 1.741 39.522 38.000 -0.366 0.000 1.228 251 I HN 0.616 nan 8.210 nan 0.000 0.436 252 D N 5.257 125.598 120.400 -0.098 0.000 2.723 252 D HA -0.188 4.451 4.640 -0.001 0.000 0.236 252 D C 1.159 177.461 176.300 0.002 0.000 1.138 252 D CA 1.775 55.758 54.000 -0.029 0.000 0.676 252 D CB -0.888 39.916 40.800 0.006 0.000 1.069 252 D HN 1.159 nan 8.370 nan 0.000 0.430 253 G N -0.720 108.077 108.800 -0.004 0.000 2.179 253 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.260 253 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.260 253 G C 0.245 175.153 174.900 0.014 0.000 0.977 253 G CA 0.694 45.798 45.100 0.008 0.000 0.641 253 G HN 0.480 nan 8.290 nan 0.000 0.533 254 K N 0.362 120.770 120.400 0.014 0.000 2.263 254 K HA 0.602 4.921 4.320 -0.001 0.000 0.272 254 K C 0.038 176.648 176.600 0.017 0.000 1.033 254 K CA -0.865 55.437 56.287 0.025 0.000 0.884 254 K CB 1.644 34.172 32.500 0.046 0.000 1.107 254 K HN 0.085 nan 8.250 nan 0.000 0.460 255 L N 3.335 124.570 121.223 0.019 0.000 2.439 255 L HA 0.116 4.455 4.340 -0.001 0.000 0.269 255 L C 0.245 177.131 176.870 0.027 0.000 1.179 255 L CA 0.077 54.929 54.840 0.019 0.000 0.828 255 L CB 0.297 42.367 42.059 0.019 0.000 1.106 255 L HN 0.448 nan 8.230 nan 0.000 0.467 256 I N 4.496 125.083 120.570 0.029 0.000 2.312 256 I HA 0.216 4.385 4.170 -0.001 0.000 0.291 256 I C 1.053 177.194 176.117 0.040 0.000 1.031 256 I CA 0.211 61.534 61.300 0.039 0.000 1.293 256 I CB 0.315 38.342 38.000 0.046 0.000 1.403 256 I HN 0.700 nan 8.210 nan 0.000 0.484 257 R N 4.877 125.401 120.500 0.039 0.000 3.950 257 R HA -0.305 4.034 4.340 -0.001 0.000 0.351 257 R C 0.465 176.784 176.300 0.032 0.000 0.245 257 R CA 2.644 58.767 56.100 0.038 0.000 1.155 257 R CB -0.917 29.411 30.300 0.048 0.000 0.980 257 R HN 0.747 nan 8.270 nan 0.000 0.569 258 D N -0.085 120.334 120.400 0.031 0.000 2.369 258 D HA 0.225 4.864 4.640 -0.001 0.000 0.211 258 D C 0.990 177.302 176.300 0.021 0.000 1.077 258 D CA 0.858 54.872 54.000 0.024 0.000 0.842 258 D CB 0.743 41.556 40.800 0.022 0.000 0.947 258 D HN 0.988 nan 8.370 nan 0.000 0.509 259 G N 0.222 109.036 108.800 0.024 0.000 2.149 259 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.235 259 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.235 259 G C -0.109 174.802 174.900 0.017 0.000 1.018 259 G CA 0.058 45.169 45.100 0.020 0.000 0.728 259 G HN 0.456 nan 8.290 nan 0.000 0.508 260 K N -0.826 119.588 120.400 0.022 0.000 2.443 260 K HA 0.644 4.964 4.320 -0.001 0.000 0.251 260 K C 0.061 176.678 176.600 0.027 0.000 0.972 260 K CA -1.099 55.198 56.287 0.018 0.000 0.833 260 K CB 2.683 35.191 32.500 0.014 0.000 1.317 260 K HN 0.026 nan 8.250 nan 0.000 0.441 261 V N 2.483 122.409 119.914 0.019 0.000 2.421 261 V HA 0.099 4.218 4.120 -0.001 0.000 0.271 261 V C 0.971 177.085 176.094 0.033 0.000 1.031 261 V CA -0.213 62.103 62.300 0.027 0.000 1.032 261 V CB 0.254 32.079 31.823 0.003 0.000 1.009 261 V HN 0.902 nan 8.190 nan 0.000 0.477 262 G N 3.243 112.084 108.800 0.068 0.000 2.750 262 G HA2 0.052 4.011 3.960 -0.001 0.000 0.250 262 G HA3 0.052 4.011 3.960 -0.001 0.000 0.250 262 G C 0.829 175.757 174.900 0.046 0.000 1.230 262 G CA 0.136 45.285 45.100 0.082 0.000 0.883 262 G HN 0.838 nan 8.290 nan 0.000 0.573 263 E N -0.460 119.749 120.200 0.015 0.000 2.072 263 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 263 E C 1.924 178.414 176.600 -0.183 0.000 0.985 263 E CA 1.163 57.482 56.400 -0.136 0.000 0.801 263 E CB -0.091 29.454 29.700 -0.257 0.000 0.750 263 E HN 0.701 nan 8.360 nan 0.000 0.452 264 W N 0.663 121.971 121.300 0.014 0.000 2.476 264 W HA -0.007 4.653 4.660 -0.001 0.000 0.281 264 W C 2.501 179.015 176.519 -0.008 0.000 1.230 264 W CA 1.108 58.461 57.345 0.013 0.000 1.287 264 W CB -0.325 29.157 29.460 0.037 0.000 1.108 264 W HN 0.048 nan 8.180 nan 0.000 0.567 265 T N 0.234 114.906 114.554 0.196 0.000 2.746 265 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 265 T C 1.938 176.587 174.700 -0.086 0.000 1.039 265 T CA 1.079 63.186 62.100 0.012 0.000 1.142 265 T CB -0.161 68.738 68.868 0.051 0.000 0.866 265 T HN -0.029 nan 8.240 nan 0.000 0.444 266 R N 1.328 121.799 120.500 -0.049 0.000 2.096 266 R HA 0.046 4.386 4.340 -0.001 0.000 0.235 266 R C 2.376 178.633 176.300 -0.072 0.000 1.127 266 R CA 1.088 57.144 56.100 -0.073 0.000 0.968 266 R CB -0.308 29.947 30.300 -0.074 0.000 0.861 266 R HN 0.441 nan 8.270 nan 0.000 0.440 267 K N 0.455 120.818 120.400 -0.062 0.000 2.097 267 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 267 K C 2.262 178.861 176.600 -0.001 0.000 1.050 267 K CA 0.921 57.182 56.287 -0.043 0.000 0.938 267 K CB -0.117 32.349 32.500 -0.057 0.000 0.718 267 K HN 0.099 nan 8.250 nan 0.000 0.442 268 L N 1.041 122.260 121.223 -0.007 0.000 2.027 268 L HA -0.214 4.125 4.340 -0.001 0.000 0.206 268 L C 2.534 179.365 176.870 -0.065 0.000 1.074 268 L CA 1.324 56.135 54.840 -0.047 0.000 0.745 268 L CB -0.448 41.514 42.059 -0.161 0.000 0.898 268 L HN 0.229 nan 8.230 nan 0.000 0.433 269 Q N 0.097 119.820 119.800 -0.128 0.000 2.152 269 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 269 Q C 2.206 178.219 176.000 0.022 0.000 0.985 269 Q CA 1.618 57.374 55.803 -0.079 0.000 0.863 269 Q CB -0.094 28.576 28.738 -0.114 0.000 0.904 269 Q HN 0.465 nan 8.270 nan 0.000 0.422 270 K N 0.048 120.444 120.400 -0.006 0.000 2.103 270 K HA -0.170 4.149 4.320 -0.001 0.000 0.204 270 K C 2.104 178.712 176.600 0.014 0.000 1.052 270 K CA 0.997 57.282 56.287 -0.005 0.000 0.945 270 K CB 0.037 32.521 32.500 -0.026 0.000 0.722 270 K HN 0.019 nan 8.250 nan 0.000 0.443 271 Q N 0.382 120.204 119.800 0.037 0.000 2.083 271 Q HA -0.095 4.244 4.340 -0.001 0.000 0.198 271 Q C 1.689 177.736 176.000 0.077 0.000 0.969 271 Q CA 1.246 57.079 55.803 0.049 0.000 0.838 271 Q CB -0.243 28.532 28.738 0.061 0.000 0.900 271 Q HN 0.243 nan 8.270 nan 0.000 0.436 272 F N 1.082 121.005 119.950 -0.046 0.000 2.126 272 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 272 F C 1.942 177.697 175.800 -0.076 0.000 1.096 272 F CA 1.914 59.893 58.000 -0.036 0.000 1.255 272 F CB -0.180 38.783 39.000 -0.062 0.000 0.997 272 F HN 0.197 nan 8.300 nan 0.000 0.479 273 E N -0.299 119.890 120.200 -0.018 0.000 2.265 273 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 273 E C 2.052 178.531 176.600 -0.202 0.000 0.996 273 E CA 1.609 57.917 56.400 -0.153 0.000 0.832 273 E CB -0.336 29.328 29.700 -0.059 0.000 0.756 273 E HN 0.522 nan 8.360 nan 0.000 0.491 274 T N -2.432 112.039 114.554 -0.137 0.000 3.055 274 T HA 0.005 4.355 4.350 -0.001 0.000 0.265 274 T C 1.499 176.122 174.700 -0.129 0.000 1.111 274 T CA 0.680 62.714 62.100 -0.109 0.000 1.118 274 T CB -0.016 68.820 68.868 -0.054 0.000 0.909 274 T HN 0.085 nan 8.240 nan 0.000 0.501 275 K N 0.931 121.215 120.400 -0.195 0.000 2.323 275 K HA 0.327 4.646 4.320 -0.001 0.000 0.197 275 K C 0.996 177.494 176.600 -0.171 0.000 1.043 275 K CA 0.055 56.269 56.287 -0.123 0.000 0.997 275 K CB 0.017 32.487 32.500 -0.050 0.000 0.807 275 K HN 0.619 nan 8.250 nan 0.000 0.497 276 I N 0.715 120.960 120.570 -0.542 0.000 2.575 276 I HA 0.219 4.388 4.170 -0.001 0.000 0.285 276 I C -2.620 173.239 176.117 -0.431 0.000 1.085 276 I CA -2.483 58.328 61.300 -0.815 0.000 1.403 276 I CB 0.385 37.542 38.000 -1.405 0.000 1.409 276 I HN -0.273 nan 8.210 nan 0.000 0.557 277 P HA 0.128 nan 4.420 nan 0.000 0.265 277 P C -1.144 176.085 177.300 -0.117 0.000 1.193 277 P CA 0.017 63.072 63.100 -0.076 0.000 0.765 277 P CB 0.338 32.086 31.700 0.081 0.000 0.823 278 K N 2.559 122.917 120.400 -0.070 0.000 3.350 278 K HA 0.221 4.540 4.320 -0.001 0.000 0.167 278 K C -2.191 174.396 176.600 -0.021 0.000 1.058 278 K CA -0.996 55.257 56.287 -0.057 0.000 0.783 278 K CB 0.613 33.058 32.500 -0.092 0.000 0.872 278 K HN 0.462 nan 8.250 nan 0.000 0.561 279 P HA 0.191 nan 4.420 nan 0.000 0.274 279 P C -0.101 177.206 177.300 0.011 0.000 1.246 279 P CA -0.494 62.612 63.100 0.011 0.000 0.795 279 P CB 1.294 33.009 31.700 0.026 0.000 1.006 280 L N 0.000 121.229 121.223 0.010 0.000 2.949 280 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 280 L CA 0.000 54.846 54.840 0.010 0.000 0.813 280 L CB 0.000 42.062 42.059 0.006 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502