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 1g2w_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 RNNTVTSGSS SNVFGIKDGI LYTHPANNMI DATA SEQUENCE LKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.771 174.900 -0.216 0.000 0.946 1 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 2 Y N -0.123 120.188 120.300 0.018 0.000 2.446 2 Y HA 0.730 5.279 4.550 -0.002 0.000 0.338 2 Y C 0.503 176.436 175.900 0.055 0.000 1.055 2 Y CA -0.500 57.615 58.100 0.026 0.000 1.101 2 Y CB 2.662 41.134 38.460 0.021 0.000 1.221 2 Y HN 0.425 nan 8.280 nan 0.000 0.460 3 T N 3.511 118.180 114.554 0.191 0.000 2.863 3 T HA 0.363 4.712 4.350 -0.001 0.000 0.285 3 T C -1.285 173.537 174.700 0.204 0.000 1.009 3 T CA -0.653 61.553 62.100 0.176 0.000 0.989 3 T CB 1.226 70.131 68.868 0.061 0.000 1.004 3 T HN 0.411 nan 8.240 nan 0.000 0.455 4 L N 3.586 124.935 121.223 0.210 0.000 2.313 4 L HA 0.555 4.894 4.340 -0.001 0.000 0.282 4 L C -1.406 175.634 176.870 0.283 0.000 1.092 4 L CA -0.250 54.701 54.840 0.185 0.000 0.831 4 L CB 0.125 42.252 42.059 0.113 0.000 1.159 4 L HN 0.718 nan 8.230 nan 0.000 0.442 5 W N 8.044 129.373 121.300 0.048 0.000 2.463 5 W HA 0.367 5.026 4.660 -0.002 0.000 0.316 5 W C 0.251 176.795 176.519 0.043 0.000 1.004 5 W CA -0.675 56.703 57.345 0.054 0.000 1.309 5 W CB 0.284 29.769 29.460 0.042 0.000 1.288 5 W HN 0.822 nan 8.180 nan 0.000 0.423 6 N N 2.114 120.963 118.700 0.249 0.000 2.065 6 N HA -0.315 4.424 4.740 -0.001 0.000 0.169 6 N C 0.536 176.084 175.510 0.064 0.000 0.608 6 N CA 2.445 55.579 53.050 0.141 0.000 1.363 6 N CB -1.185 37.277 38.487 -0.043 0.000 1.390 6 N HN 0.637 nan 8.380 nan 0.000 0.417 7 D N 1.583 121.932 120.400 -0.085 0.000 2.501 7 D HA 0.099 4.738 4.640 -0.001 0.000 0.224 7 D C -0.344 175.849 176.300 -0.179 0.000 1.202 7 D CA 0.270 54.087 54.000 -0.305 0.000 0.829 7 D CB 0.167 40.615 40.800 -0.587 0.000 1.023 7 D HN 0.273 nan 8.370 nan 0.000 0.499 8 Q N 0.392 120.149 119.800 -0.073 0.000 2.348 8 Q HA 0.413 4.752 4.340 -0.001 0.000 0.271 8 Q C -0.268 175.774 176.000 0.070 0.000 1.067 8 Q CA -0.743 55.051 55.803 -0.016 0.000 0.839 8 Q CB 2.779 31.512 28.738 -0.009 0.000 1.354 8 Q HN 0.148 nan 8.270 nan 0.000 0.447 9 I N 2.790 123.402 120.570 0.070 0.000 2.328 9 I HA 0.297 4.466 4.170 -0.001 0.000 0.287 9 I C 0.257 176.509 176.117 0.225 0.000 1.012 9 I CA -0.601 60.775 61.300 0.126 0.000 1.195 9 I CB 0.659 38.680 38.000 0.034 0.000 1.350 9 I HN 0.327 nan 8.210 nan 0.000 0.464 10 V N 3.867 123.947 119.914 0.277 0.000 3.046 10 V HA 0.610 4.729 4.120 -0.001 0.000 0.316 10 V C 0.033 176.210 176.094 0.138 0.000 1.104 10 V CA -1.262 61.190 62.300 0.252 0.000 1.006 10 V CB 1.959 33.942 31.823 0.267 0.000 1.058 10 V HN 0.569 nan 8.190 nan 0.000 0.440 11 K N 1.547 121.923 120.400 -0.039 0.000 2.401 11 K HA 0.160 4.479 4.320 -0.001 0.000 0.278 11 K C 0.492 176.983 176.600 -0.181 0.000 1.018 11 K CA -0.035 56.072 56.287 -0.301 0.000 0.981 11 K CB 0.481 32.814 32.500 -0.278 0.000 0.933 11 K HN 0.729 nan 8.250 nan 0.000 0.477 12 D N 2.961 123.235 120.400 -0.210 0.000 2.149 12 D HA -0.207 4.432 4.640 -0.001 0.000 0.194 12 D C 1.192 177.375 176.300 -0.194 0.000 1.001 12 D CA 1.650 55.539 54.000 -0.185 0.000 0.849 12 D CB 0.139 40.831 40.800 -0.181 0.000 0.939 12 D HN 0.530 nan 8.370 nan 0.000 0.449 13 E N 0.856 120.954 120.200 -0.170 0.000 2.160 13 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 13 E C 1.853 178.371 176.600 -0.137 0.000 0.991 13 E CA 0.770 57.084 56.400 -0.144 0.000 0.810 13 E CB -0.252 29.379 29.700 -0.115 0.000 0.742 13 E HN 0.509 nan 8.360 nan 0.000 0.466 14 E N 0.017 120.145 120.200 -0.120 0.000 2.371 14 E HA 0.010 4.359 4.350 -0.001 0.000 0.194 14 E C -0.072 176.394 176.600 -0.224 0.000 1.012 14 E CA 0.035 56.391 56.400 -0.073 0.000 0.860 14 E CB 0.390 30.119 29.700 0.050 0.000 0.811 14 E HN 0.016 nan 8.360 nan 0.000 0.502 15 V N 2.511 122.167 119.914 -0.430 0.000 2.521 15 V HA 0.025 4.144 4.120 -0.001 0.000 0.286 15 V C 0.094 175.771 176.094 -0.695 0.000 1.034 15 V CA 0.542 62.288 62.300 -0.923 0.000 1.045 15 V CB 0.582 31.935 31.823 -0.784 0.000 0.974 15 V HN 0.077 nan 8.190 nan 0.000 0.480 16 K N 5.515 125.441 120.400 -0.790 0.000 2.443 16 K HA 0.584 4.903 4.320 -0.001 0.000 0.252 16 K C -1.372 175.095 176.600 -0.221 0.000 0.933 16 K CA -0.779 55.304 56.287 -0.339 0.000 0.792 16 K CB 2.292 34.717 32.500 -0.124 0.000 1.185 16 K HN 0.359 nan 8.250 nan 0.000 0.425 17 I N 1.663 122.106 120.570 -0.211 0.000 2.385 17 I HA 0.178 4.347 4.170 -0.001 0.000 0.294 17 I C 0.389 176.420 176.117 -0.144 0.000 0.988 17 I CA -0.402 60.802 61.300 -0.160 0.000 1.265 17 I CB 1.178 39.024 38.000 -0.257 0.000 1.388 17 I HN 0.665 nan 8.210 nan 0.000 0.480 18 D N 5.447 125.810 120.400 -0.061 0.000 2.302 18 D HA 0.060 4.699 4.640 -0.001 0.000 0.248 18 D C 1.053 177.306 176.300 -0.079 0.000 1.094 18 D CA -0.310 53.665 54.000 -0.042 0.000 0.897 18 D CB 1.660 42.476 40.800 0.026 0.000 1.200 18 D HN 0.606 nan 8.370 nan 0.000 0.429 19 K N 2.123 122.492 120.400 -0.052 0.000 2.360 19 K HA -0.122 4.197 4.320 -0.001 0.000 0.201 19 K C 0.717 177.383 176.600 0.111 0.000 1.046 19 K CA 1.244 57.551 56.287 0.033 0.000 0.945 19 K CB 0.149 32.680 32.500 0.053 0.000 0.750 19 K HN 0.390 nan 8.250 nan 0.000 0.464 20 E N 1.478 121.712 120.200 0.056 0.000 2.499 20 E HA 0.022 4.371 4.350 -0.001 0.000 0.199 20 E C -0.696 175.943 176.600 0.066 0.000 1.016 20 E CA -0.352 56.078 56.400 0.049 0.000 0.933 20 E CB 0.349 30.073 29.700 0.040 0.000 1.050 20 E HN 0.265 nan 8.360 nan 0.000 0.462 21 D N 1.278 121.726 120.400 0.079 0.000 2.417 21 D HA -0.014 4.625 4.640 -0.001 0.000 0.250 21 D C 0.867 177.235 176.300 0.113 0.000 1.166 21 D CA 0.258 54.314 54.000 0.094 0.000 0.881 21 D CB 0.765 41.614 40.800 0.081 0.000 1.164 21 D HN 0.056 nan 8.370 nan 0.000 0.467 22 R N 2.302 122.883 120.500 0.136 0.000 2.241 22 R HA -0.062 4.277 4.340 -0.001 0.000 0.224 22 R C 1.949 178.355 176.300 0.178 0.000 1.101 22 R CA 0.980 57.205 56.100 0.207 0.000 0.995 22 R CB 0.003 30.473 30.300 0.284 0.000 0.870 22 R HN 0.511 nan 8.270 nan 0.000 0.463 23 G N -0.658 108.229 108.800 0.145 0.000 2.511 23 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 23 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 23 G C 0.991 175.973 174.900 0.137 0.000 1.133 23 G CA 0.089 45.270 45.100 0.135 0.000 0.792 23 G HN 0.291 nan 8.290 nan 0.000 0.539 24 Y N 0.456 120.734 120.300 -0.038 0.000 2.476 24 Y HA 0.215 4.764 4.550 -0.001 0.000 0.283 24 Y C 2.663 178.463 175.900 -0.166 0.000 1.109 24 Y CA 0.896 58.946 58.100 -0.083 0.000 1.246 24 Y CB 0.452 38.868 38.460 -0.073 0.000 1.068 24 Y HN 0.242 nan 8.280 nan 0.000 0.552 25 Q N -2.190 117.458 119.800 -0.254 0.000 2.392 25 Q HA 0.099 4.438 4.340 -0.001 0.000 0.219 25 Q C 0.378 175.906 176.000 -0.785 0.000 0.895 25 Q CA 0.583 56.009 55.803 -0.628 0.000 0.929 25 Q CB 0.439 28.663 28.738 -0.857 0.000 1.077 25 Q HN 0.430 nan 8.270 nan 0.000 0.532 26 F N -1.443 118.457 119.950 -0.083 0.000 2.871 26 F HA 0.337 4.863 4.527 -0.002 0.000 0.344 26 F C 1.125 176.875 175.800 -0.083 0.000 1.078 26 F CA 0.245 58.191 58.000 -0.090 0.000 1.149 26 F CB 0.974 39.930 39.000 -0.073 0.000 1.087 26 F HN 0.017 nan 8.300 nan 0.000 0.557 27 G N 1.285 110.131 108.800 0.076 0.000 2.176 27 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.252 27 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.252 27 G C -0.100 174.842 174.900 0.069 0.000 1.024 27 G CA 0.388 45.508 45.100 0.034 0.000 0.755 27 G HN 0.313 nan 8.290 nan 0.000 0.507 28 D N 0.795 121.277 120.400 0.137 0.000 2.551 28 D HA 0.525 5.164 4.640 -0.001 0.000 0.223 28 D C 0.863 177.218 176.300 0.091 0.000 1.144 28 D CA 1.248 55.321 54.000 0.121 0.000 1.025 28 D CB -0.387 40.516 40.800 0.171 0.000 1.085 28 D HN 0.890 nan 8.370 nan 0.000 0.506 29 G N -0.166 108.686 108.800 0.087 0.000 2.441 29 G HA2 0.497 4.456 3.960 -0.001 0.000 0.294 29 G HA3 0.497 4.456 3.960 -0.001 0.000 0.294 29 G C -1.180 173.793 174.900 0.122 0.000 1.393 29 G CA -0.162 44.994 45.100 0.092 0.000 0.796 29 G HN 0.459 nan 8.290 nan 0.000 0.494 30 V N -2.087 117.899 119.914 0.120 0.000 3.141 30 V HA 0.994 5.113 4.120 -0.001 0.000 0.312 30 V C -0.772 175.417 176.094 0.158 0.000 1.157 30 V CA -1.072 61.309 62.300 0.134 0.000 1.041 30 V CB 1.406 33.251 31.823 0.036 0.000 1.071 30 V HN 1.999 nan 8.190 nan 0.000 0.441 31 Y N -1.030 119.214 120.300 -0.094 0.000 2.670 31 Y HA 0.962 5.511 4.550 -0.002 0.000 0.334 31 Y C -1.100 174.578 175.900 -0.370 0.000 1.185 31 Y CA -1.001 56.935 58.100 -0.273 0.000 1.053 31 Y CB 1.596 39.922 38.460 -0.224 0.000 1.298 31 Y HN 0.727 nan 8.280 nan 0.000 0.459 32 E N 0.584 120.309 120.200 -0.791 0.000 2.413 32 E HA 0.663 5.012 4.350 -0.001 0.000 0.277 32 E C -1.767 174.397 176.600 -0.727 0.000 0.958 32 E CA -0.880 55.017 56.400 -0.837 0.000 0.779 32 E CB 3.031 32.129 29.700 -1.002 0.000 1.278 32 E HN 0.581 nan 8.360 nan 0.000 0.456 33 V N 1.231 120.917 119.914 -0.379 0.000 2.577 33 V HA 0.441 4.560 4.120 -0.001 0.000 0.303 33 V C -0.510 175.399 176.094 -0.308 0.000 1.042 33 V CA -0.824 61.370 62.300 -0.176 0.000 0.872 33 V CB 1.984 33.799 31.823 -0.013 0.000 0.998 33 V HN 0.393 nan 8.190 nan 0.000 0.423 34 V N 3.931 123.776 119.914 -0.115 0.000 2.540 34 V HA 0.515 4.634 4.120 -0.001 0.000 0.302 34 V C -0.079 176.042 176.094 0.046 0.000 1.035 34 V CA -1.002 61.204 62.300 -0.157 0.000 0.873 34 V CB 1.996 33.844 31.823 0.042 0.000 0.992 34 V HN 0.843 nan 8.190 nan 0.000 0.428 35 K N 3.436 123.874 120.400 0.064 0.000 2.218 35 K HA 0.594 4.914 4.320 -0.001 0.000 0.276 35 K C -1.012 175.547 176.600 -0.068 0.000 1.022 35 K CA -0.100 56.177 56.287 -0.016 0.000 0.946 35 K CB 1.399 33.841 32.500 -0.097 0.000 1.000 35 K HN 0.438 nan 8.250 nan 0.000 0.468 36 V N 5.320 125.124 119.914 -0.183 0.000 2.487 36 V HA 0.369 4.489 4.120 -0.001 0.000 0.298 36 V C -1.301 174.656 176.094 -0.229 0.000 1.028 36 V CA -0.760 61.485 62.300 -0.091 0.000 0.860 36 V CB 1.061 32.883 31.823 -0.000 0.000 0.991 36 V HN 0.626 nan 8.190 nan 0.000 0.427 37 Y N 3.794 124.148 120.300 0.089 0.000 2.328 37 Y HA 0.432 4.981 4.550 -0.002 0.000 0.333 37 Y C 0.955 176.882 175.900 0.045 0.000 0.958 37 Y CA -1.126 57.002 58.100 0.048 0.000 1.167 37 Y CB 1.208 39.673 38.460 0.008 0.000 1.151 37 Y HN 0.742 nan 8.280 nan 0.000 0.470 38 N N 2.716 121.518 118.700 0.170 0.000 2.714 38 N HA -0.228 4.511 4.740 -0.001 0.000 0.252 38 N C 1.110 176.677 175.510 0.094 0.000 1.014 38 N CA 1.481 54.596 53.050 0.109 0.000 0.735 38 N CB -1.006 37.540 38.487 0.099 0.000 0.924 38 N HN 1.206 nan 8.380 nan 0.000 0.540 39 G N -1.167 107.682 108.800 0.081 0.000 2.179 39 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 39 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 39 G C -0.228 174.731 174.900 0.099 0.000 0.977 39 G CA 0.665 45.806 45.100 0.068 0.000 0.641 39 G HN 0.563 nan 8.290 nan 0.000 0.533 40 E N 0.221 120.506 120.200 0.141 0.000 2.183 40 E HA 0.564 4.913 4.350 -0.001 0.000 0.271 40 E C 0.241 176.973 176.600 0.219 0.000 0.919 40 E CA -0.802 55.703 56.400 0.176 0.000 0.781 40 E CB 1.189 30.996 29.700 0.179 0.000 1.140 40 E HN 0.325 nan 8.360 nan 0.000 0.402 41 M N 2.544 122.273 119.600 0.216 0.000 2.162 41 M HA 0.204 4.683 4.480 -0.001 0.000 0.356 41 M C -0.380 176.120 176.300 0.334 0.000 1.303 41 M CA -0.418 55.025 55.300 0.239 0.000 1.116 41 M CB 0.324 33.041 32.600 0.195 0.000 1.632 41 M HN 0.412 nan 8.290 nan 0.000 0.469 42 F N 3.874 123.959 119.950 0.225 0.000 2.420 42 F HA 0.201 4.727 4.527 -0.002 0.000 0.352 42 F C 0.933 176.888 175.800 0.258 0.000 1.108 42 F CA -0.259 57.899 58.000 0.264 0.000 1.162 42 F CB 0.485 39.737 39.000 0.420 0.000 1.118 42 F HN 0.856 nan 8.300 nan 0.000 0.510 43 T N 1.965 116.286 114.554 -0.388 0.000 3.760 43 T HA -0.246 4.104 4.350 -0.001 0.000 0.366 43 T C 0.962 175.698 174.700 0.059 0.000 0.761 43 T CA 0.684 62.598 62.100 -0.310 0.000 1.887 43 T CB -2.586 65.933 68.868 -0.582 0.000 1.811 43 T HN 0.763 nan 8.240 nan 0.000 0.749 44 V N 0.999 120.991 119.914 0.131 0.000 2.343 44 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 44 V C 2.447 178.643 176.094 0.170 0.000 1.051 44 V CA 2.669 65.102 62.300 0.222 0.000 1.036 44 V CB -0.682 31.298 31.823 0.263 0.000 0.654 44 V HN 0.877 nan 8.190 nan 0.000 0.451 45 N N -0.429 118.302 118.700 0.052 0.000 2.104 45 N HA -0.216 4.523 4.740 -0.001 0.000 0.190 45 N C 1.699 177.194 175.510 -0.025 0.000 1.024 45 N CA 1.575 54.611 53.050 -0.024 0.000 0.853 45 N CB -0.144 38.290 38.487 -0.090 0.000 1.008 45 N HN 0.529 nan 8.380 nan 0.000 0.424 46 E N 0.066 120.235 120.200 -0.051 0.000 2.110 46 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 46 E C 1.694 178.221 176.600 -0.122 0.000 0.988 46 E CA 0.935 57.266 56.400 -0.115 0.000 0.804 46 E CB -0.109 29.473 29.700 -0.197 0.000 0.745 46 E HN 0.461 nan 8.360 nan 0.000 0.458 47 H N -0.393 118.688 119.070 0.018 0.000 2.395 47 H HA 0.035 4.590 4.556 -0.001 0.000 0.299 47 H C 2.179 177.560 175.328 0.088 0.000 1.070 47 H CA 1.085 57.166 56.048 0.055 0.000 1.356 47 H CB -0.000 29.840 29.762 0.131 0.000 1.401 47 H HN 0.182 nan 8.280 nan 0.000 0.524 48 I N 0.731 121.424 120.570 0.204 0.000 2.252 48 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 48 I C 2.054 178.216 176.117 0.075 0.000 1.102 48 I CA 1.020 62.391 61.300 0.120 0.000 1.385 48 I CB -0.105 37.913 38.000 0.031 0.000 1.064 48 I HN 0.074 nan 8.210 nan 0.000 0.414 49 D N 0.576 120.975 120.400 -0.003 0.000 2.123 49 D HA -0.216 4.423 4.640 -0.001 0.000 0.196 49 D C 2.223 178.542 176.300 0.032 0.000 0.992 49 D CA 1.213 55.197 54.000 -0.027 0.000 0.833 49 D CB -0.259 40.507 40.800 -0.057 0.000 0.954 49 D HN 0.225 nan 8.370 nan 0.000 0.455 50 R N 0.025 120.529 120.500 0.007 0.000 2.115 50 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 50 R C 2.293 178.601 176.300 0.012 0.000 1.111 50 R CA 0.456 56.550 56.100 -0.010 0.000 0.976 50 R CB -0.271 29.988 30.300 -0.068 0.000 0.870 50 R HN 0.106 nan 8.270 nan 0.000 0.445 51 L N -0.074 121.177 121.223 0.046 0.000 2.046 51 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 51 L C 1.568 178.447 176.870 0.016 0.000 1.077 51 L CA 1.759 56.600 54.840 0.002 0.000 0.747 51 L CB -0.483 41.584 42.059 0.014 0.000 0.896 51 L HN 0.151 nan 8.230 nan 0.000 0.432 52 Y N -0.465 119.797 120.300 -0.064 0.000 2.293 52 Y HA -0.063 4.486 4.550 -0.002 0.000 0.291 52 Y C 2.503 178.389 175.900 -0.024 0.000 1.137 52 Y CA 1.052 59.130 58.100 -0.036 0.000 1.202 52 Y CB -0.938 37.504 38.460 -0.029 0.000 0.990 52 Y HN 0.305 nan 8.280 nan 0.000 0.537 53 A N -1.013 121.879 122.820 0.121 0.000 1.897 53 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 53 A C 2.436 180.037 177.584 0.028 0.000 1.181 53 A CA 1.809 53.881 52.037 0.058 0.000 0.620 53 A CB -0.923 18.094 19.000 0.029 0.000 0.821 53 A HN 0.345 nan 8.150 nan 0.000 0.443 54 S N -0.024 115.682 115.700 0.010 0.000 2.356 54 S HA -0.058 4.411 4.470 -0.001 0.000 0.223 54 S C 2.329 176.936 174.600 0.011 0.000 1.032 54 S CA 1.220 59.424 58.200 0.006 0.000 1.005 54 S CB -0.479 62.709 63.200 -0.020 0.000 0.867 54 S HN 0.786 nan 8.310 nan 0.000 0.449 55 A N 1.326 124.135 122.820 -0.019 0.000 1.908 55 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 55 A C 2.026 179.596 177.584 -0.023 0.000 1.181 55 A CA 1.848 53.858 52.037 -0.044 0.000 0.627 55 A CB -0.661 18.265 19.000 -0.124 0.000 0.818 55 A HN 0.607 nan 8.150 nan 0.000 0.445 56 E N -0.097 120.104 120.200 0.002 0.000 2.110 56 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 56 E C 1.837 178.455 176.600 0.030 0.000 0.988 56 E CA 1.287 57.699 56.400 0.020 0.000 0.804 56 E CB -0.107 29.618 29.700 0.042 0.000 0.745 56 E HN 0.609 nan 8.360 nan 0.000 0.458 57 K N 0.230 120.650 120.400 0.034 0.000 2.280 57 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 57 K C 1.735 178.380 176.600 0.075 0.000 1.047 57 K CA 1.295 57.608 56.287 0.044 0.000 0.942 57 K CB -0.096 32.425 32.500 0.035 0.000 0.739 57 K HN 0.430 nan 8.250 nan 0.000 0.457 58 I N -3.405 117.208 120.570 0.073 0.000 3.833 58 I HA 0.289 4.458 4.170 -0.001 0.000 0.328 58 I C -0.651 175.483 176.117 0.028 0.000 1.554 58 I CA -0.739 60.625 61.300 0.107 0.000 1.116 58 I CB 0.460 38.531 38.000 0.118 0.000 1.182 58 I HN -0.132 nan 8.210 nan 0.000 0.459 59 R N 1.455 121.966 120.500 0.019 0.000 3.416 59 R HA -0.076 4.263 4.340 -0.001 0.000 0.263 59 R C -0.676 175.519 176.300 -0.176 0.000 1.053 59 R CA 0.627 56.706 56.100 -0.034 0.000 0.705 59 R CB -1.792 28.565 30.300 0.096 0.000 1.124 59 R HN 0.593 nan 8.270 nan 0.000 0.444 60 I N 0.134 120.616 120.570 -0.147 0.000 2.336 60 I HA 0.148 4.317 4.170 -0.001 0.000 0.292 60 I C 0.536 176.581 176.117 -0.119 0.000 0.991 60 I CA -0.373 60.827 61.300 -0.167 0.000 1.227 60 I CB 1.898 39.815 38.000 -0.138 0.000 1.366 60 I HN -0.013 nan 8.210 nan 0.000 0.466 61 T N 7.390 121.876 114.554 -0.112 0.000 2.762 61 T HA 0.440 4.790 4.350 -0.001 0.000 0.303 61 T C 0.265 174.891 174.700 -0.124 0.000 0.977 61 T CA -0.341 61.707 62.100 -0.086 0.000 0.961 61 T CB 0.049 68.885 68.868 -0.053 0.000 0.944 61 T HN 0.267 nan 8.240 nan 0.000 0.481 62 I N 6.743 127.211 120.570 -0.171 0.000 2.533 62 I HA 0.102 4.271 4.170 -0.001 0.000 0.284 62 I C -0.598 175.411 176.117 -0.179 0.000 1.109 62 I CA -1.686 59.476 61.300 -0.230 0.000 1.412 62 I CB 1.142 38.884 38.000 -0.429 0.000 1.396 62 I HN 0.451 nan 8.210 nan 0.000 0.543 63 P HA -0.118 nan 4.420 nan 0.000 0.226 63 P C -0.399 176.767 177.300 -0.224 0.000 1.153 63 P CA 1.270 64.159 63.100 -0.351 0.000 0.777 63 P CB 0.119 31.523 31.700 -0.494 0.000 0.794 64 Y N 0.154 120.542 120.300 0.147 0.000 2.496 64 Y HA 0.382 4.931 4.550 -0.001 0.000 0.331 64 Y C 1.525 177.602 175.900 0.294 0.000 1.140 64 Y CA -1.677 56.527 58.100 0.173 0.000 1.166 64 Y CB -0.120 38.416 38.460 0.127 0.000 1.249 64 Y HN -0.255 nan 8.280 nan 0.000 0.479 65 T N -2.135 112.644 114.554 0.376 0.000 2.788 65 T HA 0.241 4.590 4.350 -0.001 0.000 0.287 65 T C 0.841 175.711 174.700 0.285 0.000 1.007 65 T CA -0.737 61.520 62.100 0.262 0.000 1.005 65 T CB 0.840 69.793 68.868 0.141 0.000 1.012 65 T HN 0.663 nan 8.240 nan 0.000 0.530 66 K N 0.284 120.701 120.400 0.030 0.000 2.147 66 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 66 K C 1.810 178.481 176.600 0.119 0.000 1.049 66 K CA 1.467 57.720 56.287 -0.057 0.000 0.936 66 K CB -0.118 32.165 32.500 -0.360 0.000 0.722 66 K HN 0.586 nan 8.250 nan 0.000 0.446 67 D N 1.005 121.454 120.400 0.082 0.000 2.144 67 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 67 D C 1.850 178.243 176.300 0.154 0.000 0.984 67 D CA 1.168 55.227 54.000 0.100 0.000 0.834 67 D CB 0.044 40.873 40.800 0.048 0.000 0.955 67 D HN 0.042 nan 8.370 nan 0.000 0.465 68 K N 0.542 121.033 120.400 0.153 0.000 2.057 68 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 68 K C 1.919 178.589 176.600 0.117 0.000 1.050 68 K CA 0.701 57.047 56.287 0.099 0.000 0.935 68 K CB -0.740 31.814 32.500 0.090 0.000 0.715 68 K HN -0.029 nan 8.250 nan 0.000 0.439 69 F N 0.956 120.995 119.950 0.148 0.000 2.134 69 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 69 F C 2.326 178.164 175.800 0.063 0.000 1.097 69 F CA 2.089 60.178 58.000 0.148 0.000 1.264 69 F CB -0.738 38.435 39.000 0.288 0.000 1.001 69 F HN 0.364 nan 8.300 nan 0.000 0.479 70 H N -0.308 118.920 119.070 0.264 0.000 2.353 70 H HA -0.187 4.369 4.556 -0.002 0.000 0.300 70 H C 2.352 177.733 175.328 0.088 0.000 1.090 70 H CA 2.342 58.472 56.048 0.136 0.000 1.327 70 H CB -0.352 29.450 29.762 0.066 0.000 1.383 70 H HN 0.420 nan 8.280 nan 0.000 0.508 71 Q N -0.165 119.661 119.800 0.043 0.000 2.084 71 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 71 Q C 2.296 178.264 176.000 -0.054 0.000 0.978 71 Q CA 1.592 57.380 55.803 -0.025 0.000 0.844 71 Q CB -0.029 28.713 28.738 0.007 0.000 0.898 71 Q HN 0.550 nan 8.270 nan 0.000 0.426 72 L N 0.179 121.347 121.223 -0.091 0.000 2.046 72 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 72 L C 2.383 179.183 176.870 -0.117 0.000 1.077 72 L CA 0.920 55.673 54.840 -0.145 0.000 0.747 72 L CB -0.448 41.444 42.059 -0.277 0.000 0.896 72 L HN 0.326 nan 8.230 nan 0.000 0.432 73 L N -1.035 120.124 121.223 -0.107 0.000 2.017 73 L HA -0.279 4.060 4.340 -0.001 0.000 0.208 73 L C 2.704 179.522 176.870 -0.087 0.000 1.073 73 L CA 1.484 56.258 54.840 -0.110 0.000 0.745 73 L CB -0.860 41.120 42.059 -0.133 0.000 0.894 73 L HN 0.322 nan 8.230 nan 0.000 0.432 74 H N 0.186 119.127 119.070 -0.216 0.000 2.352 74 H HA -0.215 4.340 4.556 -0.002 0.000 0.299 74 H C 2.227 177.487 175.328 -0.114 0.000 1.097 74 H CA 2.086 58.028 56.048 -0.177 0.000 1.311 74 H CB 0.088 29.717 29.762 -0.222 0.000 1.377 74 H HN 0.280 nan 8.280 nan 0.000 0.504 75 E N -0.684 119.449 120.200 -0.113 0.000 2.051 75 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 75 E C 2.167 178.674 176.600 -0.156 0.000 0.991 75 E CA 1.029 57.341 56.400 -0.147 0.000 0.799 75 E CB -0.153 29.490 29.700 -0.095 0.000 0.748 75 E HN 0.380 nan 8.360 nan 0.000 0.449 76 L N 0.352 121.512 121.223 -0.106 0.000 2.042 76 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 76 L C 2.197 179.029 176.870 -0.064 0.000 1.076 76 L CA 1.360 56.167 54.840 -0.055 0.000 0.749 76 L CB -0.361 41.692 42.059 -0.010 0.000 0.893 76 L HN 0.009 nan 8.230 nan 0.000 0.432 77 V N -0.322 119.532 119.914 -0.100 0.000 2.307 77 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 77 V C 2.612 178.627 176.094 -0.131 0.000 1.045 77 V CA 1.813 64.056 62.300 -0.095 0.000 1.024 77 V CB -0.635 31.129 31.823 -0.098 0.000 0.651 77 V HN 0.463 nan 8.190 nan 0.000 0.449 78 E N -0.031 120.033 120.200 -0.225 0.000 2.031 78 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 78 E C 2.327 178.835 176.600 -0.153 0.000 0.994 78 E CA 1.004 57.277 56.400 -0.212 0.000 0.800 78 E CB -0.321 29.210 29.700 -0.283 0.000 0.752 78 E HN 0.356 nan 8.360 nan 0.000 0.447 79 K N 0.873 121.164 120.400 -0.182 0.000 2.103 79 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 79 K C 1.544 178.080 176.600 -0.106 0.000 1.048 79 K CA 0.725 56.867 56.287 -0.241 0.000 0.930 79 K CB -0.245 32.008 32.500 -0.412 0.000 0.716 79 K HN 0.098 nan 8.250 nan 0.000 0.444 80 N N 1.134 119.825 118.700 -0.016 0.000 2.398 80 N HA -0.049 4.690 4.740 -0.001 0.000 0.188 80 N C -0.568 174.958 175.510 0.027 0.000 1.122 80 N CA 0.153 53.243 53.050 0.067 0.000 0.866 80 N CB 0.368 38.906 38.487 0.085 0.000 0.970 80 N HN 0.218 nan 8.380 nan 0.000 0.462 81 E N 0.303 120.496 120.200 -0.013 0.000 2.360 81 E HA -0.225 4.124 4.350 -0.001 0.000 0.238 81 E C -0.542 176.055 176.600 -0.005 0.000 1.186 81 E CA 0.045 56.437 56.400 -0.014 0.000 0.719 81 E CB -1.456 28.244 29.700 -0.000 0.000 1.236 81 E HN 0.195 nan 8.360 nan 0.000 0.386 82 L N 0.891 122.108 121.223 -0.010 0.000 2.410 82 L HA 0.096 4.435 4.340 -0.001 0.000 0.273 82 L C 1.078 177.947 176.870 -0.000 0.000 1.144 82 L CA 0.956 55.792 54.840 -0.006 0.000 0.863 82 L CB 0.596 42.648 42.059 -0.011 0.000 1.140 82 L HN 0.224 nan 8.230 nan 0.000 0.463 83 N N 1.864 120.568 118.700 0.006 0.000 2.523 83 N HA 0.103 4.842 4.740 -0.001 0.000 0.209 83 N C -0.527 174.997 175.510 0.024 0.000 1.039 83 N CA 0.262 53.325 53.050 0.020 0.000 1.002 83 N CB 0.534 39.036 38.487 0.024 0.000 1.270 83 N HN 0.627 nan 8.380 nan 0.000 0.481 84 T N 0.052 114.614 114.554 0.014 0.000 2.881 84 T HA 0.641 4.990 4.350 -0.001 0.000 0.291 84 T C -0.405 174.281 174.700 -0.024 0.000 0.990 84 T CA -0.465 61.634 62.100 -0.002 0.000 0.976 84 T CB 1.689 70.581 68.868 0.040 0.000 0.970 84 T HN 0.567 nan 8.240 nan 0.000 0.438 85 G N 2.298 111.063 108.800 -0.059 0.000 2.566 85 G HA2 0.383 4.342 3.960 -0.001 0.000 0.138 85 G HA3 0.383 4.342 3.960 -0.001 0.000 0.138 85 G C -1.618 173.289 174.900 0.011 0.000 1.133 85 G CA -0.649 44.434 45.100 -0.029 0.000 1.037 85 G HN 0.954 nan 8.290 nan 0.000 0.491 86 H N -0.923 118.130 119.070 -0.027 0.000 2.977 86 H HA 0.753 5.308 4.556 -0.001 0.000 0.350 86 H C -1.493 173.844 175.328 0.016 0.000 1.238 86 H CA -1.003 55.037 56.048 -0.013 0.000 1.124 86 H CB 1.688 31.450 29.762 -0.002 0.000 1.866 86 H HN 0.556 nan 8.280 nan 0.000 0.550 87 I N 1.667 122.358 120.570 0.201 0.000 2.433 87 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 87 I C -1.205 175.095 176.117 0.305 0.000 1.001 87 I CA -0.939 60.473 61.300 0.187 0.000 1.119 87 I CB 1.633 39.764 38.000 0.218 0.000 1.289 87 I HN 0.454 nan 8.210 nan 0.000 0.438 88 Y N 8.406 128.728 120.300 0.036 0.000 2.335 88 Y HA 0.687 5.236 4.550 -0.002 0.000 0.338 88 Y C -1.306 174.718 175.900 0.207 0.000 0.977 88 Y CA -1.059 57.032 58.100 -0.014 0.000 1.114 88 Y CB 1.116 39.377 38.460 -0.333 0.000 1.182 88 Y HN 0.420 nan 8.280 nan 0.000 0.463 89 F N 3.460 123.050 119.950 -0.600 0.000 2.591 89 F HA 0.673 5.199 4.527 -0.001 0.000 0.309 89 F C -1.554 174.036 175.800 -0.350 0.000 1.098 89 F CA -1.103 56.736 58.000 -0.269 0.000 0.937 89 F CB 1.413 40.473 39.000 0.100 0.000 1.250 89 F HN 0.556 nan 8.300 nan 0.000 0.447 90 Q N 1.052 120.889 119.800 0.060 0.000 2.456 90 Q HA 0.885 5.224 4.340 -0.001 0.000 0.284 90 Q C -2.298 173.834 176.000 0.221 0.000 1.061 90 Q CA -1.293 54.566 55.803 0.094 0.000 0.799 90 Q CB 3.003 31.831 28.738 0.150 0.000 1.445 90 Q HN 0.635 nan 8.270 nan 0.000 0.411 91 V N 1.390 121.405 119.914 0.169 0.000 2.577 91 V HA 0.621 4.740 4.120 -0.001 0.000 0.303 91 V C -0.277 175.879 176.094 0.103 0.000 1.042 91 V CA -0.251 62.136 62.300 0.145 0.000 0.872 91 V CB 1.656 33.537 31.823 0.098 0.000 0.998 91 V HN 1.008 nan 8.190 nan 0.000 0.423 92 T N 1.160 115.774 114.554 0.100 0.000 2.950 92 T HA 0.451 4.800 4.350 -0.001 0.000 0.288 92 T C 0.832 175.555 174.700 0.039 0.000 1.035 92 T CA -0.676 61.474 62.100 0.082 0.000 1.028 92 T CB 1.903 70.837 68.868 0.109 0.000 1.109 92 T HN 0.519 nan 8.240 nan 0.000 0.514 93 R N 0.224 120.735 120.500 0.018 0.000 2.241 93 R HA 0.255 4.594 4.340 -0.001 0.000 0.224 93 R C 1.126 177.425 176.300 -0.001 0.000 1.101 93 R CA 1.266 57.345 56.100 -0.034 0.000 0.995 93 R CB -0.818 29.436 30.300 -0.078 0.000 0.870 93 R HN 1.115 nan 8.270 nan 0.000 0.463 94 G N -1.501 107.326 108.800 0.045 0.000 2.384 94 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.668 94 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.668 94 G C -1.056 173.889 174.900 0.076 0.000 1.280 94 G CA -0.578 44.555 45.100 0.054 0.000 0.992 94 G HN 0.085 nan 8.290 nan 0.000 0.512 95 T N 0.554 115.149 114.554 0.069 0.000 2.767 95 T HA 0.727 5.077 4.350 -0.001 0.000 0.284 95 T C 0.026 174.767 174.700 0.068 0.000 0.973 95 T CA 0.533 62.677 62.100 0.073 0.000 0.996 95 T CB 1.299 70.207 68.868 0.066 0.000 0.927 95 T HN 1.451 nan 8.240 nan 0.000 0.456 96 S N 3.165 118.914 115.700 0.081 0.000 2.552 96 S HA 0.540 5.009 4.470 -0.001 0.000 0.272 96 S C -3.004 171.649 174.600 0.089 0.000 1.150 96 S CA -1.338 56.911 58.200 0.081 0.000 0.849 96 S CB 1.178 64.433 63.200 0.092 0.000 1.113 96 S HN 0.304 nan 8.310 nan 0.000 0.458 97 P HA 0.102 nan 4.420 nan 0.000 0.262 97 P C -0.692 176.671 177.300 0.104 0.000 1.182 97 P CA 0.051 63.195 63.100 0.073 0.000 0.761 97 P CB 0.159 31.897 31.700 0.063 0.000 0.795 98 R N 2.766 123.323 120.500 0.095 0.000 2.501 98 R HA 0.280 4.619 4.340 -0.001 0.000 0.319 98 R C -0.663 175.756 176.300 0.198 0.000 0.913 98 R CA 0.506 56.692 56.100 0.143 0.000 1.104 98 R CB -0.560 29.767 30.300 0.046 0.000 0.901 98 R HN 0.559 nan 8.270 nan 0.000 0.407 99 A N 3.835 126.823 122.820 0.281 0.000 2.555 99 A HA 0.263 4.582 4.320 -0.001 0.000 0.297 99 A C -0.763 176.844 177.584 0.038 0.000 1.060 99 A CA -0.851 51.306 52.037 0.199 0.000 0.710 99 A CB 1.029 20.111 19.000 0.138 0.000 1.282 99 A HN 0.907 nan 8.150 nan 0.000 0.399 100 H N 1.132 120.147 119.070 -0.090 0.000 2.321 100 H HA -0.090 4.465 4.556 -0.001 0.000 0.300 100 H C 1.610 176.780 175.328 -0.264 0.000 1.087 100 H CA 2.131 57.949 56.048 -0.383 0.000 1.319 100 H CB 0.075 29.700 29.762 -0.229 0.000 1.379 100 H HN 0.749 nan 8.280 nan 0.000 0.501 101 Q N 1.100 120.897 119.800 -0.004 0.000 2.524 101 Q HA -0.048 4.291 4.340 -0.001 0.000 0.246 101 Q C -0.329 175.733 176.000 0.105 0.000 1.063 101 Q CA -0.108 55.659 55.803 -0.059 0.000 0.945 101 Q CB 0.151 28.844 28.738 -0.074 0.000 1.292 101 Q HN 0.150 nan 8.270 nan 0.000 0.518 102 F N 0.770 120.702 119.950 -0.029 0.000 2.506 102 F HA 0.288 4.814 4.527 -0.001 0.000 0.351 102 F C -1.574 174.229 175.800 0.004 0.000 1.136 102 F CA -2.194 55.797 58.000 -0.015 0.000 1.298 102 F CB -1.103 37.894 39.000 -0.006 0.000 1.145 102 F HN 0.394 nan 8.300 nan 0.000 0.593 103 P HA 0.137 nan 4.420 nan 0.000 0.276 103 P C -0.575 176.791 177.300 0.110 0.000 1.252 103 P CA -0.677 62.496 63.100 0.122 0.000 0.802 103 P CB 0.455 32.207 31.700 0.087 0.000 1.035 104 E N 1.111 121.358 120.200 0.078 0.000 2.384 104 E HA -0.014 4.335 4.350 -0.001 0.000 0.266 104 E C -0.717 175.912 176.600 0.049 0.000 1.012 104 E CA -0.126 56.313 56.400 0.065 0.000 0.901 104 E CB -0.263 29.466 29.700 0.048 0.000 0.967 104 E HN 0.227 nan 8.360 nan 0.000 0.435 105 N N 2.645 121.373 118.700 0.046 0.000 2.718 105 N HA -0.064 4.675 4.740 -0.001 0.000 0.315 105 N C 0.043 175.562 175.510 0.016 0.000 1.191 105 N CA 0.787 53.852 53.050 0.025 0.000 1.172 105 N CB -0.055 38.449 38.487 0.028 0.000 1.441 105 N HN 0.640 nan 8.380 nan 0.000 0.519 106 T N -1.556 113.005 114.554 0.013 0.000 3.177 106 T HA 0.090 4.439 4.350 -0.001 0.000 0.267 106 T C -0.102 174.601 174.700 0.005 0.000 0.858 106 T CA -0.151 61.955 62.100 0.009 0.000 0.846 106 T CB 0.238 69.115 68.868 0.015 0.000 1.256 106 T HN 0.006 nan 8.240 nan 0.000 0.601 107 V N 4.836 124.754 119.914 0.007 0.000 2.488 107 V HA 0.392 4.511 4.120 -0.001 0.000 0.277 107 V C 0.129 176.215 176.094 -0.012 0.000 1.046 107 V CA -0.444 61.859 62.300 0.006 0.000 0.986 107 V CB 0.865 32.699 31.823 0.019 0.000 0.989 107 V HN 0.435 nan 8.190 nan 0.000 0.475 108 K N 6.097 126.488 120.400 -0.015 0.000 2.143 108 K HA 0.608 4.927 4.320 -0.001 0.000 0.272 108 K C -2.827 173.757 176.600 -0.027 0.000 1.001 108 K CA -1.793 54.473 56.287 -0.035 0.000 0.915 108 K CB 0.894 33.370 32.500 -0.041 0.000 1.047 108 K HN 0.285 nan 8.250 nan 0.000 0.458 109 P HA -0.029 nan 4.420 nan 0.000 0.269 109 P C -0.989 176.322 177.300 0.017 0.000 1.215 109 P CA -0.512 62.573 63.100 -0.026 0.000 0.780 109 P CB 0.639 32.300 31.700 -0.065 0.000 0.898 110 V N 4.069 124.027 119.914 0.074 0.000 2.370 110 V HA 0.343 4.462 4.120 -0.001 0.000 0.283 110 V C 0.304 176.510 176.094 0.186 0.000 1.023 110 V CA -0.305 62.082 62.300 0.145 0.000 0.857 110 V CB 0.864 32.797 31.823 0.182 0.000 0.985 110 V HN 0.374 nan 8.190 nan 0.000 0.443 111 I N 5.969 126.678 120.570 0.232 0.000 2.378 111 I HA 0.503 4.672 4.170 -0.001 0.000 0.291 111 I C -0.759 175.557 176.117 0.332 0.000 0.992 111 I CA -0.431 61.031 61.300 0.270 0.000 1.154 111 I CB 1.677 39.823 38.000 0.244 0.000 1.315 111 I HN 0.320 nan 8.210 nan 0.000 0.448 112 I N 4.583 125.349 120.570 0.327 0.000 2.582 112 I HA 0.635 4.804 4.170 -0.001 0.000 0.292 112 I C 0.112 176.467 176.117 0.397 0.000 1.066 112 I CA -0.335 61.165 61.300 0.332 0.000 1.053 112 I CB 1.845 40.015 38.000 0.283 0.000 1.241 112 I HN 0.663 nan 8.210 nan 0.000 0.421 113 G N 6.027 115.064 108.800 0.396 0.000 2.731 113 G HA2 0.685 4.645 3.960 -0.001 0.000 0.298 113 G HA3 0.685 4.645 3.960 -0.001 0.000 0.298 113 G C -1.915 173.253 174.900 0.448 0.000 1.424 113 G CA -0.365 44.985 45.100 0.418 0.000 1.029 113 G HN 0.531 nan 8.290 nan 0.000 0.518 114 Y N -0.998 119.464 120.300 0.271 0.000 2.670 114 Y HA 0.849 5.398 4.550 -0.002 0.000 0.334 114 Y C -0.053 175.946 175.900 0.165 0.000 1.185 114 Y CA -1.101 57.105 58.100 0.177 0.000 1.053 114 Y CB 1.038 39.574 38.460 0.126 0.000 1.298 114 Y HN 0.778 nan 8.280 nan 0.000 0.459 115 T N -0.630 114.022 114.554 0.163 0.000 2.949 115 T HA 0.711 5.060 4.350 -0.001 0.000 0.287 115 T C -1.150 173.539 174.700 -0.019 0.000 1.034 115 T CA -0.947 61.154 62.100 0.002 0.000 1.018 115 T CB 2.144 71.025 68.868 0.022 0.000 1.135 115 T HN 0.929 nan 8.240 nan 0.000 0.532 116 K N 0.900 121.184 120.400 -0.192 0.000 2.589 116 K HA 0.294 4.613 4.320 -0.001 0.000 0.253 116 K C -1.413 175.061 176.600 -0.210 0.000 0.974 116 K CA -0.427 55.740 56.287 -0.201 0.000 0.835 116 K CB 2.210 34.518 32.500 -0.321 0.000 1.272 116 K HN 0.728 nan 8.250 nan 0.000 0.444 117 E N 2.482 122.632 120.200 -0.085 0.000 2.344 117 E HA 0.156 4.505 4.350 -0.001 0.000 0.270 117 E C -1.279 175.303 176.600 -0.029 0.000 1.021 117 E CA 0.404 56.776 56.400 -0.046 0.000 0.887 117 E CB 0.616 30.308 29.700 -0.012 0.000 0.997 117 E HN 0.517 nan 8.360 nan 0.000 0.429 118 N N 4.149 122.848 118.700 -0.001 0.000 2.648 118 N HA 0.260 5.000 4.740 -0.001 0.000 0.272 118 N C -2.933 172.613 175.510 0.059 0.000 1.118 118 N CA -1.310 51.771 53.050 0.052 0.000 0.973 118 N CB 1.459 40.018 38.487 0.120 0.000 1.565 118 N HN 0.198 nan 8.380 nan 0.000 0.542 119 P HA 0.184 nan 4.420 nan 0.000 0.272 119 P C -0.655 176.693 177.300 0.079 0.000 1.230 119 P CA -0.174 62.964 63.100 0.063 0.000 0.788 119 P CB 0.974 32.707 31.700 0.055 0.000 0.949 120 R N 1.969 122.526 120.500 0.095 0.000 2.679 120 R HA 0.132 4.471 4.340 -0.001 0.000 0.268 120 R C -1.491 174.857 176.300 0.079 0.000 1.044 120 R CA -1.109 55.060 56.100 0.115 0.000 1.105 120 R CB -0.492 29.900 30.300 0.154 0.000 0.989 120 R HN 0.438 nan 8.270 nan 0.000 0.447 121 P HA 0.055 nan 4.420 nan 0.000 0.225 121 P C 0.440 177.743 177.300 0.005 0.000 1.813 121 P CA 0.080 63.200 63.100 0.034 0.000 1.013 121 P CB 0.048 31.764 31.700 0.027 0.000 1.961 122 L N 0.337 121.570 121.223 0.016 0.000 2.013 122 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 122 L C 2.648 179.507 176.870 -0.017 0.000 1.073 122 L CA 1.865 56.707 54.840 0.003 0.000 0.753 122 L CB -0.933 41.133 42.059 0.012 0.000 0.890 122 L HN 0.225 nan 8.230 nan 0.000 0.432 123 E N 0.707 120.897 120.200 -0.017 0.000 2.085 123 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 123 E C 1.895 178.463 176.600 -0.053 0.000 0.994 123 E CA 1.684 58.068 56.400 -0.027 0.000 0.801 123 E CB -0.029 29.660 29.700 -0.017 0.000 0.743 123 E HN 0.517 nan 8.360 nan 0.000 0.453 124 N N -0.121 118.530 118.700 -0.082 0.000 2.142 124 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 124 N C 1.921 177.360 175.510 -0.118 0.000 1.023 124 N CA 0.957 53.920 53.050 -0.144 0.000 0.852 124 N CB -0.045 38.285 38.487 -0.262 0.000 0.998 124 N HN 0.190 nan 8.380 nan 0.000 0.424 125 L N 0.852 122.021 121.223 -0.089 0.000 2.131 125 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 125 L C 2.379 179.209 176.870 -0.068 0.000 1.092 125 L CA 1.180 55.972 54.840 -0.081 0.000 0.759 125 L CB -0.296 41.727 42.059 -0.061 0.000 0.903 125 L HN 0.289 nan 8.230 nan 0.000 0.435 126 E N 0.407 120.575 120.200 -0.053 0.000 2.075 126 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 126 E C 1.930 178.508 176.600 -0.037 0.000 0.969 126 E CA 0.605 56.980 56.400 -0.042 0.000 0.815 126 E CB 0.322 30.003 29.700 -0.031 0.000 0.776 126 E HN 0.373 nan 8.360 nan 0.000 0.457 127 K N -0.325 120.051 120.400 -0.040 0.000 2.356 127 K HA 0.190 4.509 4.320 -0.001 0.000 0.195 127 K C 0.531 177.112 176.600 -0.033 0.000 1.037 127 K CA 0.375 56.643 56.287 -0.032 0.000 1.014 127 K CB 1.083 33.566 32.500 -0.029 0.000 0.815 127 K HN 0.226 nan 8.250 nan 0.000 0.507 128 G N 1.258 110.028 108.800 -0.050 0.000 2.795 128 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.664 128 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.664 128 G C -0.449 174.416 174.900 -0.059 0.000 1.381 128 G CA -0.465 44.609 45.100 -0.043 0.000 0.853 128 G HN 0.284 nan 8.290 nan 0.000 0.545 129 V N -3.411 116.476 119.914 -0.044 0.000 3.167 129 V HA 0.954 5.073 4.120 -0.001 0.000 0.310 129 V C -0.019 176.092 176.094 0.029 0.000 1.207 129 V CA -1.187 61.097 62.300 -0.028 0.000 1.059 129 V CB 1.956 33.726 31.823 -0.088 0.000 1.079 129 V HN 1.019 nan 8.190 nan 0.000 0.446 130 K N 0.962 121.394 120.400 0.053 0.000 2.138 130 K HA 0.876 5.195 4.320 -0.001 0.000 0.263 130 K C -0.334 176.303 176.600 0.061 0.000 0.965 130 K CA -0.080 56.231 56.287 0.040 0.000 0.868 130 K CB 1.908 34.423 32.500 0.026 0.000 1.083 130 K HN 1.157 nan 8.250 nan 0.000 0.443 131 A N 1.055 123.878 122.820 0.004 0.000 2.486 131 A HA 0.751 5.070 4.320 -0.001 0.000 0.289 131 A C -0.982 176.540 177.584 -0.103 0.000 1.176 131 A CA -0.604 51.419 52.037 -0.022 0.000 0.757 131 A CB 2.129 21.107 19.000 -0.037 0.000 1.337 131 A HN 0.554 nan 8.150 nan 0.000 0.423 132 T N -0.562 113.926 114.554 -0.109 0.000 2.916 132 T HA 0.616 4.965 4.350 -0.001 0.000 0.305 132 T C -1.633 173.024 174.700 -0.072 0.000 1.119 132 T CA -0.326 61.706 62.100 -0.113 0.000 1.008 132 T CB 0.351 69.217 68.868 -0.003 0.000 1.129 132 T HN 0.369 nan 8.240 nan 0.000 0.480 133 F N 2.711 122.708 119.950 0.080 0.000 2.412 133 F HA 0.656 5.182 4.527 -0.000 0.000 0.348 133 F C 0.294 176.180 175.800 0.144 0.000 1.102 133 F CA -0.489 57.587 58.000 0.126 0.000 1.196 133 F CB 1.374 40.428 39.000 0.090 0.000 1.144 133 F HN 0.226 nan 8.300 nan 0.000 0.541 134 V N 2.856 122.987 119.914 0.362 0.000 2.733 134 V HA 0.198 4.318 4.120 -0.001 0.000 0.306 134 V C -0.251 175.761 176.094 -0.137 0.000 1.084 134 V CA -1.170 61.208 62.300 0.130 0.000 0.905 134 V CB 1.873 33.737 31.823 0.069 0.000 1.010 134 V HN 0.521 nan 8.190 nan 0.000 0.424 135 E N 2.518 122.567 120.200 -0.252 0.000 2.452 135 E HA -0.012 4.337 4.350 -0.001 0.000 0.261 135 E C -0.498 175.923 176.600 -0.299 0.000 0.987 135 E CA 0.224 56.323 56.400 -0.502 0.000 0.926 135 E CB 0.762 30.327 29.700 -0.225 0.000 0.934 135 E HN 0.665 nan 8.360 nan 0.000 0.452 136 D N 3.539 123.750 120.400 -0.315 0.000 2.352 136 D HA 0.067 4.706 4.640 -0.001 0.000 0.245 136 D C 0.831 177.077 176.300 -0.091 0.000 1.224 136 D CA -0.211 53.697 54.000 -0.153 0.000 0.879 136 D CB 0.063 40.781 40.800 -0.137 0.000 1.057 136 D HN 0.440 nan 8.370 nan 0.000 0.491 137 I N 0.554 121.096 120.570 -0.047 0.000 3.941 137 I HA 0.300 4.469 4.170 -0.001 0.000 0.335 137 I C 0.619 176.755 176.117 0.033 0.000 1.402 137 I CA -0.707 60.586 61.300 -0.013 0.000 1.112 137 I CB 0.160 38.152 38.000 -0.013 0.000 1.043 137 I HN -0.109 nan 8.210 nan 0.000 0.395 138 R N 2.325 122.857 120.500 0.053 0.000 2.774 138 R HA 0.090 4.429 4.340 -0.001 0.000 0.269 138 R C -0.009 176.430 176.300 0.231 0.000 1.068 138 R CA -0.441 55.747 56.100 0.147 0.000 1.180 138 R CB 0.324 30.723 30.300 0.165 0.000 1.077 138 R HN 0.464 nan 8.270 nan 0.000 0.513 139 W N 2.413 123.705 121.300 -0.013 0.000 1.975 139 W HA 0.050 4.709 4.660 -0.002 0.000 0.359 139 W C -0.101 176.410 176.519 -0.014 0.000 1.363 139 W CA -0.762 56.578 57.345 -0.008 0.000 1.376 139 W CB -0.274 29.189 29.460 0.006 0.000 1.231 139 W HN 0.464 nan 8.180 nan 0.000 0.641 140 L N 2.037 123.149 121.223 -0.185 0.000 2.645 140 L HA 0.169 4.508 4.340 -0.001 0.000 0.234 140 L C 1.051 177.550 176.870 -0.618 0.000 1.165 140 L CA 0.226 54.862 54.840 -0.340 0.000 0.944 140 L CB -0.617 41.333 42.059 -0.181 0.000 1.149 140 L HN 0.204 nan 8.230 nan 0.000 0.446 141 R N -0.828 118.907 120.500 -1.276 0.000 2.886 141 R HA 0.217 4.556 4.340 -0.001 0.000 0.306 141 R C 0.421 176.292 176.300 -0.714 0.000 1.300 141 R CA -0.187 55.263 56.100 -1.085 0.000 1.441 141 R CB 0.010 29.466 30.300 -1.406 0.000 1.328 141 R HN 0.131 nan 8.270 nan 0.000 0.629 142 C N 0.802 119.877 119.300 -0.375 0.000 2.491 142 C HA -0.050 4.410 4.460 -0.001 0.000 0.277 142 C C 1.831 176.794 174.990 -0.046 0.000 1.455 142 C CA 0.489 59.462 59.018 -0.074 0.000 1.758 142 C CB -0.558 27.147 27.740 -0.058 0.000 1.745 142 C HN 0.582 nan 8.230 nan 0.000 0.558 143 D N 0.586 120.923 120.400 -0.104 0.000 2.363 143 D HA -0.013 4.626 4.640 -0.001 0.000 0.220 143 D C 0.516 176.802 176.300 -0.024 0.000 0.994 143 D CA 0.560 54.522 54.000 -0.063 0.000 0.890 143 D CB -0.007 40.746 40.800 -0.079 0.000 0.906 143 D HN 0.417 nan 8.370 nan 0.000 0.530 144 I N 0.833 121.413 120.570 0.016 0.000 2.336 144 I HA 0.138 4.307 4.170 -0.001 0.000 0.292 144 I C 0.588 176.777 176.117 0.120 0.000 0.991 144 I CA -0.785 60.565 61.300 0.084 0.000 1.227 144 I CB 1.742 39.852 38.000 0.183 0.000 1.366 144 I HN -0.321 nan 8.210 nan 0.000 0.466 145 K N 5.842 126.258 120.400 0.027 0.000 2.187 145 K HA 0.178 4.498 4.320 -0.001 0.000 0.242 145 K C 0.068 176.705 176.600 0.062 0.000 1.179 145 K CA -0.187 56.070 56.287 -0.049 0.000 1.097 145 K CB 0.272 32.587 32.500 -0.308 0.000 1.634 145 K HN 0.781 nan 8.250 nan 0.000 0.335 146 S N 1.552 117.397 115.700 0.241 0.000 2.730 146 S HA 0.284 4.753 4.470 -0.001 0.000 0.284 146 S C 1.031 175.813 174.600 0.303 0.000 1.153 146 S CA -0.889 57.469 58.200 0.262 0.000 0.995 146 S CB 0.924 64.249 63.200 0.208 0.000 1.058 146 S HN 0.495 nan 8.310 nan 0.000 0.552 147 L N 0.557 121.887 121.223 0.178 0.000 2.610 147 L HA 0.138 4.477 4.340 -0.001 0.000 0.232 147 L C 0.858 177.712 176.870 -0.027 0.000 1.149 147 L CA 0.282 55.161 54.840 0.066 0.000 0.872 147 L CB -0.716 41.380 42.059 0.063 0.000 0.992 147 L HN 0.665 nan 8.230 nan 0.000 0.447 148 N N 1.262 119.911 118.700 -0.085 0.000 2.739 148 N HA 0.123 4.862 4.740 -0.001 0.000 0.266 148 N C 0.260 175.683 175.510 -0.143 0.000 1.168 148 N CA -0.055 52.870 53.050 -0.207 0.000 1.055 148 N CB 0.461 38.648 38.487 -0.500 0.000 1.393 148 N HN 0.315 nan 8.380 nan 0.000 0.514 149 L N 2.060 123.231 121.223 -0.087 0.000 2.965 149 L HA 0.111 4.450 4.340 -0.001 0.000 0.254 149 L C 1.552 178.388 176.870 -0.056 0.000 1.220 149 L CA -0.116 54.696 54.840 -0.047 0.000 1.023 149 L CB 0.269 42.301 42.059 -0.044 0.000 1.355 149 L HN 0.391 nan 8.230 nan 0.000 0.545 150 L N 0.646 121.824 121.223 -0.075 0.000 2.131 150 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 150 L C 2.228 179.073 176.870 -0.043 0.000 1.092 150 L CA 2.006 56.808 54.840 -0.064 0.000 0.759 150 L CB -0.761 41.255 42.059 -0.072 0.000 0.903 150 L HN 0.235 nan 8.230 nan 0.000 0.435 151 G N -1.196 107.585 108.800 -0.032 0.000 2.421 151 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 151 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 151 G C 1.609 176.505 174.900 -0.008 0.000 1.171 151 G CA 0.743 45.837 45.100 -0.010 0.000 0.775 151 G HN 0.578 nan 8.290 nan 0.000 0.543 152 A N -0.006 122.813 122.820 -0.001 0.000 1.972 152 A HA 0.098 4.418 4.320 -0.001 0.000 0.219 152 A C 2.588 180.158 177.584 -0.023 0.000 1.169 152 A CA 1.747 53.782 52.037 -0.002 0.000 0.635 152 A CB -0.531 18.478 19.000 0.014 0.000 0.810 152 A HN 0.257 nan 8.150 nan 0.000 0.446 153 V N 0.041 119.934 119.914 -0.035 0.000 2.295 153 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 153 V C 2.553 178.624 176.094 -0.038 0.000 1.049 153 V CA 1.998 64.269 62.300 -0.048 0.000 1.024 153 V CB -0.671 31.118 31.823 -0.057 0.000 0.648 153 V HN 0.586 nan 8.190 nan 0.000 0.447 154 L N -0.160 121.046 121.223 -0.028 0.000 2.093 154 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 154 L C 2.718 179.583 176.870 -0.009 0.000 1.085 154 L CA 1.406 56.235 54.840 -0.018 0.000 0.755 154 L CB -0.819 41.230 42.059 -0.016 0.000 0.904 154 L HN 0.348 nan 8.230 nan 0.000 0.435 155 A N 0.469 123.284 122.820 -0.009 0.000 1.858 155 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 155 A C 2.319 179.903 177.584 0.001 0.000 1.190 155 A CA 2.082 54.119 52.037 -0.000 0.000 0.617 155 A CB -0.446 18.554 19.000 -0.001 0.000 0.827 155 A HN 0.236 nan 8.150 nan 0.000 0.443 156 K N -0.335 120.055 120.400 -0.017 0.000 2.063 156 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 156 K C 2.191 178.790 176.600 -0.003 0.000 1.048 156 K CA 2.051 58.320 56.287 -0.030 0.000 0.928 156 K CB -0.316 32.142 32.500 -0.070 0.000 0.713 156 K HN 0.430 nan 8.250 nan 0.000 0.442 157 Q N 0.957 120.752 119.800 -0.008 0.000 2.119 157 Q HA -0.138 4.201 4.340 -0.001 0.000 0.201 157 Q C 1.882 177.919 176.000 0.062 0.000 0.972 157 Q CA 2.022 57.839 55.803 0.022 0.000 0.847 157 Q CB -0.198 28.538 28.738 -0.004 0.000 0.903 157 Q HN 0.550 nan 8.270 nan 0.000 0.433 158 E N -1.100 119.124 120.200 0.039 0.000 2.150 158 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 158 E C 1.610 178.241 176.600 0.052 0.000 0.985 158 E CA 0.916 57.341 56.400 0.042 0.000 0.814 158 E CB -0.143 29.577 29.700 0.034 0.000 0.752 158 E HN 0.473 nan 8.360 nan 0.000 0.466 159 A N 0.043 122.896 122.820 0.055 0.000 1.897 159 A HA -0.177 4.142 4.320 -0.001 0.000 0.215 159 A C 1.898 179.528 177.584 0.076 0.000 1.181 159 A CA 1.623 53.693 52.037 0.053 0.000 0.620 159 A CB -0.761 18.262 19.000 0.037 0.000 0.821 159 A HN 0.371 nan 8.150 nan 0.000 0.443 160 H N 0.971 120.035 119.070 -0.010 0.000 2.352 160 H HA -0.142 4.413 4.556 -0.002 0.000 0.299 160 H C 1.940 177.272 175.328 0.007 0.000 1.097 160 H CA 1.993 58.038 56.048 -0.004 0.000 1.311 160 H CB -0.041 29.712 29.762 -0.014 0.000 1.377 160 H HN 0.737 nan 8.280 nan 0.000 0.504 161 E N -0.143 120.091 120.200 0.057 0.000 2.511 161 E HA -0.064 4.285 4.350 -0.001 0.000 0.196 161 E C 1.142 177.733 176.600 -0.016 0.000 1.066 161 E CA 0.516 56.916 56.400 0.001 0.000 0.871 161 E CB 0.103 29.825 29.700 0.036 0.000 0.863 161 E HN 0.373 nan 8.360 nan 0.000 0.520 162 K N 0.245 120.639 120.400 -0.010 0.000 2.372 162 K HA 0.140 4.459 4.320 -0.001 0.000 0.200 162 K C 0.659 177.247 176.600 -0.021 0.000 1.022 162 K CA 0.338 56.622 56.287 -0.005 0.000 1.125 162 K CB 0.870 33.377 32.500 0.012 0.000 0.855 162 K HN 0.271 nan 8.250 nan 0.000 0.524 163 G N 1.447 110.212 108.800 -0.059 0.000 2.176 163 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.252 163 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.252 163 G C 0.078 174.968 174.900 -0.016 0.000 1.024 163 G CA -0.022 45.039 45.100 -0.065 0.000 0.755 163 G HN 0.338 nan 8.290 nan 0.000 0.507 164 C N -1.307 117.998 119.300 0.007 0.000 2.397 164 C HA 0.611 5.070 4.460 -0.001 0.000 0.343 164 C C 1.521 176.584 174.990 0.121 0.000 1.188 164 C CA -0.196 58.858 59.018 0.061 0.000 1.992 164 C CB 1.175 28.940 27.740 0.041 0.000 2.358 164 C HN 0.424 nan 8.230 nan 0.000 0.518 165 Y N 1.144 121.466 120.300 0.036 0.000 2.243 165 Y HA 0.115 4.664 4.550 -0.001 0.000 0.293 165 Y C 1.009 176.951 175.900 0.071 0.000 1.124 165 Y CA 1.796 59.934 58.100 0.063 0.000 1.159 165 Y CB 0.153 38.644 38.460 0.051 0.000 1.008 165 Y HN 0.782 nan 8.280 nan 0.000 0.527 166 E N 0.014 120.228 120.200 0.023 0.000 2.408 166 E HA 0.627 4.976 4.350 -0.001 0.000 0.275 166 E C -1.717 174.890 176.600 0.013 0.000 0.935 166 E CA -0.786 55.582 56.400 -0.052 0.000 0.775 166 E CB 1.767 31.484 29.700 0.028 0.000 1.277 166 E HN 0.163 nan 8.360 nan 0.000 0.455 167 A N 3.787 126.611 122.820 0.007 0.000 2.271 167 A HA 0.627 4.946 4.320 -0.001 0.000 0.317 167 A C -0.572 177.047 177.584 0.058 0.000 1.245 167 A CA -0.633 51.423 52.037 0.032 0.000 0.857 167 A CB 0.184 19.203 19.000 0.031 0.000 1.175 167 A HN 0.590 nan 8.150 nan 0.000 0.512 168 I N 4.030 124.654 120.570 0.090 0.000 2.312 168 I HA 0.191 4.360 4.170 -0.001 0.000 0.291 168 I C -0.335 175.934 176.117 0.252 0.000 1.031 168 I CA -0.031 61.363 61.300 0.157 0.000 1.293 168 I CB 0.777 38.877 38.000 0.167 0.000 1.403 168 I HN 0.530 nan 8.210 nan 0.000 0.484 169 L N 6.978 128.283 121.223 0.137 0.000 2.399 169 L HA 0.520 4.859 4.340 -0.001 0.000 0.265 169 L C -0.444 176.467 176.870 0.068 0.000 1.089 169 L CA -0.714 54.162 54.840 0.060 0.000 0.802 169 L CB 0.964 43.007 42.059 -0.026 0.000 1.180 169 L HN 0.656 nan 8.230 nan 0.000 0.454 170 H N -0.970 118.081 119.070 -0.032 0.000 3.046 170 H HA 0.561 5.115 4.556 -0.002 0.000 0.363 170 H C -1.351 173.928 175.328 -0.082 0.000 1.203 170 H CA -1.119 54.873 56.048 -0.093 0.000 1.169 170 H CB 1.134 30.794 29.762 -0.170 0.000 1.851 170 H HN 0.364 nan 8.280 nan 0.000 0.546 171 R N 2.240 122.726 120.500 -0.023 0.000 2.288 171 R HA 0.297 4.636 4.340 -0.001 0.000 0.326 171 R C -0.374 175.949 176.300 0.038 0.000 0.959 171 R CA -0.866 55.213 56.100 -0.034 0.000 0.834 171 R CB 0.563 30.839 30.300 -0.041 0.000 1.157 171 R HN 0.788 nan 8.270 nan 0.000 0.470 172 N N 3.230 121.971 118.700 0.069 0.000 2.740 172 N HA -0.241 4.499 4.740 -0.001 0.000 0.248 172 N C -0.496 175.037 175.510 0.039 0.000 1.062 172 N CA 0.845 53.930 53.050 0.058 0.000 0.704 172 N CB -0.721 37.777 38.487 0.018 0.000 0.968 172 N HN 0.882 nan 8.380 nan 0.000 0.547 173 N N -2.997 115.764 118.700 0.101 0.000 2.936 173 N HA -0.161 4.578 4.740 -0.001 0.000 0.236 173 N C -0.631 174.745 175.510 -0.224 0.000 0.930 173 N CA 1.682 54.585 53.050 -0.245 0.000 0.966 173 N CB -1.164 37.146 38.487 -0.295 0.000 1.090 173 N HN 0.368 nan 8.380 nan 0.000 0.592 174 T N 1.800 116.311 114.554 -0.071 0.000 2.729 174 T HA 0.387 4.736 4.350 -0.001 0.000 0.296 174 T C 0.709 175.363 174.700 -0.077 0.000 0.928 174 T CA -0.354 61.692 62.100 -0.089 0.000 1.045 174 T CB 1.919 70.766 68.868 -0.036 0.000 0.902 174 T HN -0.076 nan 8.240 nan 0.000 0.500 175 V N 5.149 124.949 119.914 -0.190 0.000 2.585 175 V HA 0.103 4.222 4.120 -0.001 0.000 0.296 175 V C 1.633 177.623 176.094 -0.173 0.000 1.035 175 V CA 0.482 62.670 62.300 -0.187 0.000 1.084 175 V CB 0.602 32.217 31.823 -0.346 0.000 0.953 175 V HN 1.160 nan 8.190 nan 0.000 0.483 176 T N 1.125 115.588 114.554 -0.152 0.000 3.252 176 T HA 0.309 4.658 4.350 -0.001 0.000 0.233 176 T C 0.638 175.184 174.700 -0.256 0.000 0.975 176 T CA 0.532 62.442 62.100 -0.317 0.000 1.318 176 T CB 0.450 69.132 68.868 -0.310 0.000 1.014 176 T HN 0.891 nan 8.240 nan 0.000 0.418 177 S N -0.686 114.931 115.700 -0.138 0.000 2.661 177 S HA 0.679 5.148 4.470 -0.001 0.000 0.268 177 S C -0.035 174.562 174.600 -0.006 0.000 1.162 177 S CA -0.624 57.532 58.200 -0.073 0.000 0.817 177 S CB 0.912 64.064 63.200 -0.082 0.000 1.141 177 S HN 0.816 nan 8.310 nan 0.000 0.477 178 G N 0.413 109.229 108.800 0.028 0.000 2.588 178 G HA2 0.444 4.404 3.960 -0.001 0.000 0.281 178 G HA3 0.444 4.404 3.960 -0.001 0.000 0.281 178 G C 1.108 176.025 174.900 0.028 0.000 1.236 178 G CA -0.034 45.093 45.100 0.045 0.000 0.969 178 G HN 1.525 nan 8.290 nan 0.000 0.504 179 S N -1.483 114.229 115.700 0.019 0.000 2.399 179 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 179 S C 1.526 176.143 174.600 0.028 0.000 1.022 179 S CA 1.606 59.815 58.200 0.014 0.000 0.983 179 S CB -0.149 63.048 63.200 -0.005 0.000 0.803 179 S HN 1.328 nan 8.310 nan 0.000 0.480 180 S N -0.130 115.588 115.700 0.030 0.000 3.041 180 S HA 0.519 4.988 4.470 -0.001 0.000 0.250 180 S C -0.159 174.486 174.600 0.076 0.000 0.898 180 S CA -0.082 58.152 58.200 0.056 0.000 1.100 180 S CB 0.017 63.242 63.200 0.041 0.000 1.149 180 S HN 0.816 nan 8.310 nan 0.000 0.540 181 S N 0.427 116.175 115.700 0.080 0.000 2.625 181 S HA 0.635 5.104 4.470 -0.001 0.000 0.271 181 S C -1.358 173.305 174.600 0.105 0.000 1.161 181 S CA -0.949 57.322 58.200 0.118 0.000 0.820 181 S CB 0.577 63.870 63.200 0.154 0.000 1.137 181 S HN 0.313 nan 8.310 nan 0.000 0.470 182 N N -0.447 118.340 118.700 0.145 0.000 2.492 182 N HA 0.666 5.405 4.740 -0.001 0.000 0.289 182 N C -1.349 174.234 175.510 0.122 0.000 1.133 182 N CA -0.733 52.370 53.050 0.088 0.000 0.961 182 N CB 1.609 40.153 38.487 0.095 0.000 1.186 182 N HN 0.503 nan 8.380 nan 0.000 0.493 183 V N 2.241 122.150 119.914 -0.009 0.000 2.417 183 V HA 0.476 4.595 4.120 -0.001 0.000 0.291 183 V C -0.935 175.112 176.094 -0.077 0.000 1.024 183 V CA -0.567 61.758 62.300 0.042 0.000 0.861 183 V CB 0.406 32.274 31.823 0.075 0.000 0.985 183 V HN 0.503 nan 8.190 nan 0.000 0.436 184 F N 1.939 121.768 119.950 -0.203 0.000 2.508 184 F HA 0.830 5.357 4.527 -0.001 0.000 0.325 184 F C 0.721 176.332 175.800 -0.316 0.000 1.090 184 F CA -0.489 57.314 58.000 -0.329 0.000 0.945 184 F CB 2.345 40.774 39.000 -0.951 0.000 1.156 184 F HN 0.584 nan 8.300 nan 0.000 0.463 185 G N 2.669 111.463 108.800 -0.011 0.000 2.542 185 G HA2 0.742 4.701 3.960 -0.001 0.000 0.311 185 G HA3 0.742 4.701 3.960 -0.001 0.000 0.311 185 G C -1.541 173.341 174.900 -0.029 0.000 1.298 185 G CA -0.629 44.352 45.100 -0.200 0.000 0.973 185 G HN 0.550 nan 8.290 nan 0.000 0.487 186 I N 0.919 121.497 120.570 0.012 0.000 2.436 186 I HA 0.450 4.619 4.170 -0.001 0.000 0.289 186 I C -0.521 175.632 176.117 0.060 0.000 1.010 186 I CA -0.902 60.433 61.300 0.058 0.000 1.098 186 I CB 2.496 40.554 38.000 0.096 0.000 1.266 186 I HN 0.358 nan 8.210 nan 0.000 0.434 187 K N 5.475 125.939 120.400 0.107 0.000 2.578 187 K HA 0.339 4.658 4.320 -0.001 0.000 0.250 187 K C -1.028 175.606 176.600 0.056 0.000 0.955 187 K CA -0.279 56.066 56.287 0.097 0.000 0.825 187 K CB 0.818 33.385 32.500 0.112 0.000 1.151 187 K HN 0.471 nan 8.250 nan 0.000 0.432 188 D N 4.033 124.448 120.400 0.025 0.000 2.699 188 D HA -0.164 4.475 4.640 -0.001 0.000 0.239 188 D C 0.676 176.910 176.300 -0.109 0.000 1.136 188 D CA 2.039 56.044 54.000 0.008 0.000 0.668 188 D CB -1.224 39.590 40.800 0.024 0.000 1.060 188 D HN 1.076 nan 8.370 nan 0.000 0.429 189 G N -0.905 107.731 108.800 -0.274 0.000 2.175 189 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.265 189 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.265 189 G C 0.453 174.849 174.900 -0.839 0.000 0.979 189 G CA 0.511 45.090 45.100 -0.869 0.000 0.663 189 G HN 0.586 nan 8.290 nan 0.000 0.533 190 I N 0.261 120.538 120.570 -0.488 0.000 2.412 190 I HA 0.507 4.676 4.170 -0.001 0.000 0.296 190 I C 0.077 175.870 176.117 -0.539 0.000 0.987 190 I CA -1.126 59.867 61.300 -0.511 0.000 1.180 190 I CB 1.661 39.369 38.000 -0.487 0.000 1.340 190 I HN 0.033 nan 8.210 nan 0.000 0.455 191 L N 7.723 128.659 121.223 -0.477 0.000 2.276 191 L HA 0.396 4.735 4.340 -0.001 0.000 0.286 191 L C -1.304 175.367 176.870 -0.333 0.000 1.061 191 L CA 0.151 54.846 54.840 -0.243 0.000 0.807 191 L CB 0.254 42.297 42.059 -0.026 0.000 1.177 191 L HN 0.272 nan 8.230 nan 0.000 0.429 192 Y N 3.059 123.373 120.300 0.024 0.000 2.429 192 Y HA 0.743 5.293 4.550 -0.001 0.000 0.342 192 Y C 0.357 176.342 175.900 0.143 0.000 1.004 192 Y CA -0.635 57.488 58.100 0.038 0.000 1.075 192 Y CB 2.342 40.731 38.460 -0.119 0.000 1.214 192 Y HN 0.590 nan 8.280 nan 0.000 0.455 193 T N 1.445 116.164 114.554 0.275 0.000 2.957 193 T HA 0.123 4.473 4.350 -0.001 0.000 0.336 193 T C -1.700 172.999 174.700 -0.002 0.000 1.462 193 T CA -0.701 61.404 62.100 0.008 0.000 1.073 193 T CB 0.542 69.016 68.868 -0.657 0.000 1.319 193 T HN 0.744 nan 8.240 nan 0.000 0.485 194 H N 4.783 123.746 119.070 -0.178 0.000 3.001 194 H HA 0.188 4.743 4.556 -0.002 0.000 0.334 194 H C -2.107 173.149 175.328 -0.120 0.000 1.034 194 H CA -0.472 55.476 56.048 -0.167 0.000 1.420 194 H CB 1.038 30.667 29.762 -0.222 0.000 1.405 194 H HN 0.362 nan 8.280 nan 0.000 0.593 195 P HA 0.036 nan 4.420 nan 0.000 0.271 195 P C -1.035 176.338 177.300 0.121 0.000 1.233 195 P CA -0.446 62.658 63.100 0.008 0.000 0.789 195 P CB 0.486 32.144 31.700 -0.071 0.000 0.951 196 A N 1.944 124.795 122.820 0.050 0.000 2.922 196 A HA 0.284 4.603 4.320 -0.001 0.000 0.298 196 A C 0.536 178.132 177.584 0.020 0.000 1.588 196 A CA -0.362 51.696 52.037 0.034 0.000 1.288 196 A CB -1.501 17.507 19.000 0.015 0.000 1.130 196 A HN 0.664 nan 8.150 nan 0.000 0.557 197 N N 0.651 119.370 118.700 0.031 0.000 3.255 197 N HA 0.161 4.900 4.740 -0.001 0.000 0.359 197 N C 0.698 176.183 175.510 -0.041 0.000 1.463 197 N CA -0.375 52.676 53.050 0.000 0.000 0.695 197 N CB -0.015 38.483 38.487 0.019 0.000 1.581 197 N HN 0.211 nan 8.380 nan 0.000 0.622 198 N N -0.678 117.983 118.700 -0.066 0.000 2.550 198 N HA -0.082 4.658 4.740 -0.001 0.000 0.186 198 N C 0.463 175.885 175.510 -0.146 0.000 1.110 198 N CA 0.660 53.637 53.050 -0.123 0.000 0.912 198 N CB -0.237 38.160 38.487 -0.150 0.000 0.968 198 N HN 0.402 nan 8.380 nan 0.000 0.448 199 M N 0.801 120.328 119.600 -0.122 0.000 2.558 199 M HA 0.261 4.741 4.480 -0.001 0.000 0.255 199 M C 1.058 177.220 176.300 -0.230 0.000 1.113 199 M CA 0.339 55.531 55.300 -0.179 0.000 1.097 199 M CB -0.489 31.990 32.600 -0.201 0.000 1.426 199 M HN 0.295 nan 8.290 nan 0.000 0.488 200 I N -3.746 116.713 120.570 -0.186 0.000 3.195 200 I HA 0.460 4.630 4.170 -0.001 0.000 0.313 200 I C -1.156 174.913 176.117 -0.080 0.000 1.237 200 I CA -1.246 59.961 61.300 -0.155 0.000 0.963 200 I CB 2.287 40.163 38.000 -0.207 0.000 1.278 200 I HN -0.276 nan 8.210 nan 0.000 0.460 201 L N 2.935 124.130 121.223 -0.046 0.000 2.292 201 L HA 0.397 4.736 4.340 -0.001 0.000 0.284 201 L C -0.009 176.851 176.870 -0.016 0.000 1.065 201 L CA -0.179 54.649 54.840 -0.021 0.000 0.806 201 L CB 1.272 43.333 42.059 0.003 0.000 1.175 201 L HN 0.805 nan 8.230 nan 0.000 0.431 202 K N 4.410 124.801 120.400 -0.015 0.000 2.127 202 K HA 0.240 4.559 4.320 -0.001 0.000 0.261 202 K C 0.304 176.912 176.600 0.012 0.000 1.129 202 K CA -0.265 56.022 56.287 0.000 0.000 0.993 202 K CB 0.024 32.521 32.500 -0.005 0.000 1.410 202 K HN 0.887 nan 8.250 nan 0.000 0.380 203 G N 3.104 111.931 108.800 0.046 0.000 2.484 203 G HA2 0.011 3.970 3.960 -0.001 0.000 0.235 203 G HA3 0.011 3.970 3.960 -0.001 0.000 0.235 203 G C 0.912 175.857 174.900 0.075 0.000 1.282 203 G CA -0.466 44.679 45.100 0.075 0.000 0.857 203 G HN 0.705 nan 8.290 nan 0.000 0.571 204 I N 0.903 121.493 120.570 0.033 0.000 2.500 204 I HA -0.107 4.062 4.170 -0.001 0.000 0.252 204 I C 2.759 178.963 176.117 0.145 0.000 1.142 204 I CA 0.997 62.292 61.300 -0.008 0.000 1.451 204 I CB -0.070 37.779 38.000 -0.250 0.000 1.093 204 I HN 0.498 nan 8.210 nan 0.000 0.430 205 T N 0.488 115.186 114.554 0.240 0.000 2.812 205 T HA -0.166 4.183 4.350 -0.001 0.000 0.264 205 T C 1.996 176.881 174.700 0.308 0.000 1.042 205 T CA 1.041 63.344 62.100 0.340 0.000 1.140 205 T CB -0.254 68.802 68.868 0.313 0.000 0.870 205 T HN 0.323 nan 8.240 nan 0.000 0.445 206 R N 1.284 121.978 120.500 0.324 0.000 2.083 206 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 206 R C 1.645 178.178 176.300 0.388 0.000 1.137 206 R CA 2.062 58.450 56.100 0.480 0.000 0.951 206 R CB -0.363 30.161 30.300 0.374 0.000 0.851 206 R HN 0.233 nan 8.270 nan 0.000 0.434 207 D N -0.032 120.513 120.400 0.242 0.000 2.178 207 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 207 D C 1.956 178.362 176.300 0.176 0.000 0.974 207 D CA 0.970 55.077 54.000 0.179 0.000 0.841 207 D CB -0.037 40.821 40.800 0.098 0.000 0.953 207 D HN 0.121 nan 8.370 nan 0.000 0.478 208 V N 0.486 120.526 119.914 0.210 0.000 2.358 208 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 208 V C 2.580 178.818 176.094 0.241 0.000 1.047 208 V CA 0.866 63.308 62.300 0.237 0.000 1.035 208 V CB -0.253 31.796 31.823 0.376 0.000 0.658 208 V HN 0.061 nan 8.190 nan 0.000 0.452 209 V N -0.149 119.897 119.914 0.219 0.000 2.407 209 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 209 V C 2.153 178.297 176.094 0.083 0.000 1.055 209 V CA 2.013 64.363 62.300 0.083 0.000 1.049 209 V CB -0.453 31.272 31.823 -0.163 0.000 0.662 209 V HN 0.452 nan 8.190 nan 0.000 0.455 210 I N 0.222 120.890 120.570 0.163 0.000 2.394 210 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 210 I C 2.591 178.780 176.117 0.120 0.000 1.136 210 I CA 1.257 62.664 61.300 0.177 0.000 1.425 210 I CB -0.449 37.684 38.000 0.223 0.000 1.079 210 I HN 0.298 nan 8.210 nan 0.000 0.425 211 A N -0.096 122.794 122.820 0.117 0.000 1.898 211 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 211 A C 2.442 180.077 177.584 0.085 0.000 1.181 211 A CA 1.568 53.659 52.037 0.090 0.000 0.620 211 A CB -1.152 17.900 19.000 0.086 0.000 0.819 211 A HN 0.509 nan 8.150 nan 0.000 0.442 212 C N -0.886 118.476 119.300 0.103 0.000 2.413 212 C HA -0.002 4.458 4.460 -0.001 0.000 0.276 212 C C 3.313 178.355 174.990 0.086 0.000 1.248 212 C CA 0.846 59.922 59.018 0.096 0.000 1.742 212 C CB -1.377 26.434 27.740 0.119 0.000 2.017 212 C HN 0.698 nan 8.230 nan 0.000 0.481 213 A N 1.439 124.309 122.820 0.085 0.000 1.902 213 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 213 A C 1.910 179.535 177.584 0.069 0.000 1.181 213 A CA 2.000 54.086 52.037 0.082 0.000 0.623 213 A CB -0.599 18.442 19.000 0.069 0.000 0.818 213 A HN 0.681 nan 8.150 nan 0.000 0.443 214 N N 0.113 118.849 118.700 0.060 0.000 2.244 214 N HA -0.130 4.609 4.740 -0.001 0.000 0.183 214 N C 1.539 177.079 175.510 0.050 0.000 1.016 214 N CA 1.482 54.560 53.050 0.047 0.000 0.866 214 N CB -0.420 38.092 38.487 0.042 0.000 0.980 214 N HN 0.684 nan 8.380 nan 0.000 0.430 215 E N 0.613 120.846 120.200 0.055 0.000 2.150 215 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 215 E C 1.498 178.132 176.600 0.058 0.000 0.985 215 E CA 0.661 57.091 56.400 0.050 0.000 0.814 215 E CB -0.050 29.678 29.700 0.046 0.000 0.752 215 E HN 0.554 nan 8.360 nan 0.000 0.466 216 I N -2.097 118.521 120.570 0.080 0.000 3.891 216 I HA 0.202 4.371 4.170 -0.001 0.000 0.331 216 I C -0.455 175.742 176.117 0.133 0.000 1.406 216 I CA -0.422 60.940 61.300 0.103 0.000 1.139 216 I CB 0.108 38.185 38.000 0.129 0.000 1.056 216 I HN -0.145 nan 8.210 nan 0.000 0.399 217 N N 2.537 121.293 118.700 0.093 0.000 2.727 217 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 217 N C -0.159 175.396 175.510 0.075 0.000 1.048 217 N CA 1.171 54.266 53.050 0.076 0.000 0.714 217 N CB -0.943 37.588 38.487 0.074 0.000 0.959 217 N HN 0.693 nan 8.380 nan 0.000 0.544 218 M N 1.422 121.055 119.600 0.055 0.000 2.157 218 M HA 0.326 4.806 4.480 -0.001 0.000 0.354 218 M C -2.179 174.049 176.300 -0.120 0.000 1.170 218 M CA -1.314 53.938 55.300 -0.080 0.000 1.060 218 M CB 1.373 33.929 32.600 -0.074 0.000 1.615 218 M HN -0.160 nan 8.290 nan 0.000 0.460 219 P HA 0.124 nan 4.420 nan 0.000 0.268 219 P C -1.337 175.849 177.300 -0.191 0.000 1.205 219 P CA -0.216 62.790 63.100 -0.158 0.000 0.771 219 P CB 0.760 32.357 31.700 -0.172 0.000 0.858 220 V N 4.106 123.943 119.914 -0.127 0.000 2.588 220 V HA 0.375 4.494 4.120 -0.001 0.000 0.304 220 V C 0.192 176.221 176.094 -0.109 0.000 1.042 220 V CA -0.522 61.713 62.300 -0.109 0.000 0.877 220 V CB 1.908 33.733 31.823 0.003 0.000 0.996 220 V HN 0.442 nan 8.190 nan 0.000 0.425 221 K N 3.327 123.632 120.400 -0.159 0.000 2.535 221 K HA 0.437 4.756 4.320 -0.001 0.000 0.253 221 K C -0.575 176.050 176.600 0.041 0.000 0.953 221 K CA -0.423 55.825 56.287 -0.064 0.000 0.863 221 K CB 2.150 34.604 32.500 -0.076 0.000 1.111 221 K HN 0.669 nan 8.250 nan 0.000 0.431 222 E N 4.441 124.663 120.200 0.038 0.000 1.892 222 E HA 0.129 4.478 4.350 -0.001 0.000 0.271 222 E C -0.188 176.421 176.600 0.015 0.000 1.146 222 E CA -0.112 56.307 56.400 0.033 0.000 1.096 222 E CB -0.178 29.529 29.700 0.011 0.000 1.155 222 E HN 0.473 nan 8.360 nan 0.000 0.458 223 I N -1.343 119.271 120.570 0.074 0.000 2.647 223 I HA 0.614 4.783 4.170 -0.001 0.000 0.295 223 I C -2.798 173.330 176.117 0.019 0.000 1.078 223 I CA -3.087 58.221 61.300 0.014 0.000 1.048 223 I CB 2.502 40.545 38.000 0.072 0.000 1.239 223 I HN -0.051 nan 8.210 nan 0.000 0.421 224 P HA 0.319 nan 4.420 nan 0.000 0.274 224 P C -1.300 175.969 177.300 -0.052 0.000 1.237 224 P CA 0.148 63.100 63.100 -0.246 0.000 0.793 224 P CB 0.735 32.175 31.700 -0.434 0.000 0.977 225 F N -2.074 117.826 119.950 -0.084 0.000 2.603 225 F HA 0.654 5.180 4.527 -0.002 0.000 0.317 225 F C 0.470 176.217 175.800 -0.088 0.000 1.066 225 F CA -1.176 56.758 58.000 -0.110 0.000 0.941 225 F CB 0.340 39.249 39.000 -0.153 0.000 1.291 225 F HN 0.311 nan 8.300 nan 0.000 0.472 226 T N -2.985 111.604 114.554 0.059 0.000 2.788 226 T HA 0.286 4.635 4.350 -0.001 0.000 0.280 226 T C 1.188 175.803 174.700 -0.141 0.000 0.984 226 T CA 0.226 62.263 62.100 -0.104 0.000 0.972 226 T CB 1.013 69.824 68.868 -0.095 0.000 1.039 226 T HN 0.936 nan 8.240 nan 0.000 0.530 227 T N -1.576 112.672 114.554 -0.510 0.000 2.867 227 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 227 T C 1.623 176.088 174.700 -0.391 0.000 1.057 227 T CA 1.025 62.667 62.100 -0.763 0.000 1.136 227 T CB -0.692 67.188 68.868 -1.647 0.000 0.874 227 T HN 0.731 nan 8.240 nan 0.000 0.466 228 H N 1.705 120.690 119.070 -0.142 0.000 2.363 228 H HA 0.121 4.676 4.556 -0.002 0.000 0.301 228 H C 2.278 177.615 175.328 0.014 0.000 1.074 228 H CA 1.534 57.554 56.048 -0.047 0.000 1.354 228 H CB -0.231 29.492 29.762 -0.064 0.000 1.397 228 H HN 0.603 nan 8.280 nan 0.000 0.516 229 E N 0.772 121.044 120.200 0.120 0.000 2.150 229 E HA -0.036 4.313 4.350 -0.001 0.000 0.193 229 E C 2.423 179.057 176.600 0.057 0.000 0.985 229 E CA 0.656 57.096 56.400 0.065 0.000 0.814 229 E CB 0.040 29.765 29.700 0.042 0.000 0.752 229 E HN 0.372 nan 8.360 nan 0.000 0.466 230 A N 1.344 124.276 122.820 0.185 0.000 1.902 230 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 230 A C 2.156 179.835 177.584 0.159 0.000 1.181 230 A CA 1.041 53.212 52.037 0.223 0.000 0.623 230 A CB -0.609 18.689 19.000 0.496 0.000 0.818 230 A HN 0.152 nan 8.150 nan 0.000 0.443 231 L N -1.101 120.243 121.223 0.201 0.000 2.362 231 L HA -0.114 4.225 4.340 -0.001 0.000 0.219 231 L C 1.852 178.774 176.870 0.087 0.000 1.134 231 L CA 1.158 56.093 54.840 0.159 0.000 0.807 231 L CB -0.224 41.953 42.059 0.198 0.000 0.927 231 L HN 0.344 nan 8.230 nan 0.000 0.447 232 K N -0.979 119.457 120.400 0.058 0.000 2.374 232 K HA 0.165 4.484 4.320 -0.001 0.000 0.196 232 K C 0.474 177.071 176.600 -0.004 0.000 1.023 232 K CA -0.210 56.092 56.287 0.025 0.000 1.103 232 K CB 0.306 32.813 32.500 0.013 0.000 0.848 232 K HN 0.140 nan 8.250 nan 0.000 0.528 233 M N 1.328 120.917 119.600 -0.018 0.000 2.232 233 M HA -0.016 4.463 4.480 -0.001 0.000 0.321 233 M C 0.712 177.020 176.300 0.014 0.000 1.101 233 M CA 0.687 55.963 55.300 -0.040 0.000 1.181 233 M CB 0.396 32.947 32.600 -0.082 0.000 1.432 233 M HN 0.004 nan 8.290 nan 0.000 0.457 234 D N 0.827 121.247 120.400 0.032 0.000 2.213 234 D HA 0.052 4.691 4.640 -0.001 0.000 0.205 234 D C -0.068 176.287 176.300 0.091 0.000 0.961 234 D CA 1.077 55.118 54.000 0.068 0.000 0.853 234 D CB 0.543 41.398 40.800 0.092 0.000 0.967 234 D HN 0.565 nan 8.370 nan 0.000 0.496 235 E N -0.504 119.755 120.200 0.100 0.000 2.413 235 E HA 0.598 4.947 4.350 -0.001 0.000 0.277 235 E C -1.347 175.327 176.600 0.124 0.000 0.958 235 E CA -0.787 55.699 56.400 0.142 0.000 0.779 235 E CB 2.873 32.705 29.700 0.220 0.000 1.278 235 E HN -0.172 nan 8.360 nan 0.000 0.456 236 L N 2.480 123.800 121.223 0.162 0.000 2.505 236 L HA 0.647 4.987 4.340 -0.001 0.000 0.259 236 L C -1.963 175.047 176.870 0.234 0.000 0.952 236 L CA -0.488 54.420 54.840 0.115 0.000 0.840 236 L CB 1.553 43.665 42.059 0.089 0.000 1.358 236 L HN 0.624 nan 8.230 nan 0.000 0.409 237 F N 3.167 123.215 119.950 0.162 0.000 2.693 237 F HA 0.844 5.371 4.527 -0.001 0.000 0.309 237 F C -1.340 174.587 175.800 0.212 0.000 1.129 237 F CA -1.062 57.019 58.000 0.134 0.000 0.948 237 F CB 0.954 39.991 39.000 0.062 0.000 1.315 237 F HN 0.344 nan 8.300 nan 0.000 0.447 238 V N -0.463 119.712 119.914 0.435 0.000 2.815 238 V HA 0.991 5.110 4.120 -0.001 0.000 0.314 238 V C -0.550 175.791 176.094 0.411 0.000 1.064 238 V CA -0.205 62.316 62.300 0.368 0.000 0.952 238 V CB 1.274 33.263 31.823 0.277 0.000 1.020 238 V HN 1.335 nan 8.190 nan 0.000 0.439 239 T N -0.152 114.627 114.554 0.374 0.000 2.900 239 T HA 0.903 5.252 4.350 -0.001 0.000 0.295 239 T C -0.378 174.466 174.700 0.239 0.000 1.044 239 T CA 0.074 62.346 62.100 0.287 0.000 0.995 239 T CB 1.520 70.590 68.868 0.336 0.000 1.072 239 T HN 2.272 nan 8.240 nan 0.000 0.473 240 S N 0.518 116.337 115.700 0.199 0.000 2.611 240 S HA 0.385 4.855 4.470 -0.001 0.000 0.270 240 S C 0.778 175.507 174.600 0.214 0.000 1.131 240 S CA -0.343 57.975 58.200 0.197 0.000 0.826 240 S CB 0.739 64.039 63.200 0.167 0.000 1.095 240 S HN 0.658 nan 8.310 nan 0.000 0.461 241 T N 1.722 116.416 114.554 0.233 0.000 2.737 241 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 241 T C 1.964 176.783 174.700 0.198 0.000 1.040 241 T CA 2.553 64.817 62.100 0.274 0.000 1.142 241 T CB -0.873 68.129 68.868 0.223 0.000 0.861 241 T HN 0.996 nan 8.240 nan 0.000 0.456 242 T N -1.106 113.518 114.554 0.117 0.000 3.044 242 T HA 0.140 4.489 4.350 -0.001 0.000 0.255 242 T C 2.090 176.870 174.700 0.133 0.000 1.073 242 T CA 0.559 62.710 62.100 0.084 0.000 1.125 242 T CB -0.084 68.778 68.868 -0.009 0.000 0.908 242 T HN 0.204 nan 8.240 nan 0.000 0.480 243 S N 0.632 116.427 115.700 0.159 0.000 2.524 243 S HA 0.202 4.671 4.470 -0.001 0.000 0.216 243 S C 0.692 175.336 174.600 0.074 0.000 0.987 243 S CA -0.003 58.295 58.200 0.164 0.000 0.909 243 S CB -0.081 63.273 63.200 0.257 0.000 0.781 243 S HN 0.682 nan 8.310 nan 0.000 0.521 244 E N 0.210 120.449 120.200 0.065 0.000 3.304 244 E HA -0.262 4.087 4.350 -0.001 0.000 0.365 244 E C -0.413 176.032 176.600 -0.257 0.000 1.512 244 E CA 1.502 57.824 56.400 -0.131 0.000 1.642 244 E CB -0.951 28.691 29.700 -0.097 0.000 1.738 244 E HN 0.309 nan 8.360 nan 0.000 0.483 245 I N 1.725 122.045 120.570 -0.417 0.000 2.361 245 I HA 0.172 4.341 4.170 -0.001 0.000 0.282 245 I C -0.409 175.583 176.117 -0.207 0.000 1.075 245 I CA -0.104 60.972 61.300 -0.374 0.000 1.205 245 I CB 1.080 38.680 38.000 -0.667 0.000 1.406 245 I HN 0.146 nan 8.210 nan 0.000 0.481 246 T N 7.164 121.701 114.554 -0.028 0.000 2.753 246 T HA 0.302 4.652 4.350 -0.001 0.000 0.297 246 T C -2.415 172.336 174.700 0.084 0.000 0.981 246 T CA -1.355 60.735 62.100 -0.016 0.000 0.956 246 T CB 1.003 69.847 68.868 -0.041 0.000 0.936 246 T HN 0.184 nan 8.240 nan 0.000 0.463 247 P HA 0.192 nan 4.420 nan 0.000 0.271 247 P C -0.827 176.531 177.300 0.098 0.000 1.216 247 P CA -0.376 62.795 63.100 0.118 0.000 0.771 247 P CB 0.565 32.293 31.700 0.046 0.000 0.864 248 V N 5.479 125.476 119.914 0.139 0.000 2.311 248 V HA 0.169 4.288 4.120 -0.001 0.000 0.275 248 V C 1.461 177.597 176.094 0.070 0.000 1.022 248 V CA -0.140 62.216 62.300 0.093 0.000 0.830 248 V CB 0.565 32.448 31.823 0.101 0.000 1.012 248 V HN 0.526 nan 8.190 nan 0.000 0.452 249 I N 0.951 121.547 120.570 0.043 0.000 3.603 249 I HA 0.460 4.629 4.170 -0.001 0.000 0.297 249 I C 0.624 176.754 176.117 0.022 0.000 1.269 249 I CA 0.549 61.870 61.300 0.035 0.000 1.361 249 I CB 0.403 38.417 38.000 0.024 0.000 1.063 249 I HN 0.609 nan 8.210 nan 0.000 0.448 250 E N 1.630 121.835 120.200 0.010 0.000 2.335 250 E HA 0.570 4.920 4.350 -0.001 0.000 0.280 250 E C -1.656 174.919 176.600 -0.042 0.000 0.918 250 E CA -0.709 55.688 56.400 -0.006 0.000 0.765 250 E CB 2.800 32.499 29.700 -0.000 0.000 1.218 250 E HN 0.248 nan 8.360 nan 0.000 0.425 251 I N 3.556 124.082 120.570 -0.073 0.000 2.468 251 I HA 0.208 4.377 4.170 -0.001 0.000 0.285 251 I C -0.803 175.246 176.117 -0.113 0.000 1.039 251 I CA -0.665 60.531 61.300 -0.174 0.000 1.074 251 I CB 1.789 39.569 38.000 -0.366 0.000 1.228 251 I HN 0.651 nan 8.210 nan 0.000 0.436 252 D N 5.589 125.935 120.400 -0.089 0.000 2.697 252 D HA -0.199 4.441 4.640 -0.001 0.000 0.235 252 D C 1.177 177.482 176.300 0.009 0.000 1.167 252 D CA 1.631 55.620 54.000 -0.017 0.000 0.656 252 D CB -0.707 40.108 40.800 0.026 0.000 1.025 252 D HN 1.168 nan 8.370 nan 0.000 0.419 253 G N -0.437 108.364 108.800 0.002 0.000 2.184 253 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.264 253 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.264 253 G C 0.230 175.140 174.900 0.017 0.000 0.975 253 G CA 0.821 45.928 45.100 0.012 0.000 0.642 253 G HN 0.497 nan 8.290 nan 0.000 0.536 254 K N 0.727 121.137 120.400 0.017 0.000 2.293 254 K HA 0.641 4.960 4.320 -0.001 0.000 0.267 254 K C 0.658 177.270 176.600 0.020 0.000 1.010 254 K CA -0.739 55.564 56.287 0.028 0.000 0.875 254 K CB 1.665 34.195 32.500 0.050 0.000 1.106 254 K HN 0.209 nan 8.250 nan 0.000 0.450 255 L N 3.264 124.500 121.223 0.022 0.000 2.461 255 L HA 0.122 4.461 4.340 -0.001 0.000 0.272 255 L C 0.289 177.177 176.870 0.030 0.000 1.197 255 L CA -0.417 54.436 54.840 0.022 0.000 0.836 255 L CB 0.312 42.384 42.059 0.022 0.000 1.105 255 L HN 0.438 nan 8.230 nan 0.000 0.477 256 I N 3.912 124.502 120.570 0.032 0.000 2.291 256 I HA 0.181 4.350 4.170 -0.001 0.000 0.292 256 I C 0.913 177.056 176.117 0.043 0.000 1.064 256 I CA 0.506 61.831 61.300 0.041 0.000 1.269 256 I CB 0.234 38.264 38.000 0.049 0.000 1.418 256 I HN 0.749 nan 8.210 nan 0.000 0.485 257 R N 4.693 125.217 120.500 0.041 0.000 3.956 257 R HA -0.282 4.057 4.340 -0.001 0.000 0.281 257 R C 0.718 177.038 176.300 0.034 0.000 0.339 257 R CA 2.530 58.654 56.100 0.039 0.000 1.009 257 R CB -0.980 29.349 30.300 0.047 0.000 0.951 257 R HN 0.734 nan 8.270 nan 0.000 0.579 258 D N 0.204 120.624 120.400 0.033 0.000 2.369 258 D HA 0.167 4.806 4.640 -0.001 0.000 0.211 258 D C 1.102 177.416 176.300 0.024 0.000 1.077 258 D CA 0.988 55.004 54.000 0.026 0.000 0.842 258 D CB 0.757 41.571 40.800 0.024 0.000 0.947 258 D HN 0.955 nan 8.370 nan 0.000 0.509 259 G N 0.707 109.523 108.800 0.027 0.000 2.143 259 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.249 259 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.249 259 G C 0.007 174.920 174.900 0.021 0.000 0.981 259 G CA 0.234 45.348 45.100 0.023 0.000 0.665 259 G HN 0.461 nan 8.290 nan 0.000 0.528 260 K N -0.158 120.257 120.400 0.025 0.000 2.267 260 K HA 0.650 4.970 4.320 -0.001 0.000 0.246 260 K C 0.407 177.024 176.600 0.029 0.000 0.954 260 K CA -1.059 55.240 56.287 0.020 0.000 0.824 260 K CB 2.693 35.202 32.500 0.014 0.000 1.167 260 K HN 0.019 nan 8.250 nan 0.000 0.431 261 V N 2.085 122.011 119.914 0.020 0.000 2.599 261 V HA 0.039 4.158 4.120 -0.001 0.000 0.300 261 V C 0.971 177.084 176.094 0.032 0.000 1.034 261 V CA 0.087 62.402 62.300 0.026 0.000 1.115 261 V CB 0.548 32.370 31.823 -0.001 0.000 0.934 261 V HN 0.921 nan 8.190 nan 0.000 0.485 262 G N 3.005 111.844 108.800 0.064 0.000 2.562 262 G HA2 0.299 4.258 3.960 -0.001 0.000 0.275 262 G HA3 0.299 4.258 3.960 -0.001 0.000 0.275 262 G C 0.572 175.495 174.900 0.037 0.000 1.196 262 G CA -0.363 44.783 45.100 0.076 0.000 0.908 262 G HN 0.804 nan 8.290 nan 0.000 0.524 263 E N -0.003 120.196 120.200 -0.003 0.000 2.058 263 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 263 E C 1.953 178.430 176.600 -0.205 0.000 0.997 263 E CA 1.507 57.817 56.400 -0.151 0.000 0.801 263 E CB -0.029 29.504 29.700 -0.278 0.000 0.746 263 E HN 0.735 nan 8.360 nan 0.000 0.450 264 W N 0.714 122.019 121.300 0.008 0.000 2.388 264 W HA -0.104 4.555 4.660 -0.001 0.000 0.294 264 W C 2.597 179.098 176.519 -0.030 0.000 1.212 264 W CA 1.136 58.485 57.345 0.007 0.000 1.271 264 W CB -0.535 28.950 29.460 0.041 0.000 1.126 264 W HN -0.008 nan 8.180 nan 0.000 0.535 265 T N 0.298 114.956 114.554 0.172 0.000 2.720 265 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 265 T C 1.906 176.534 174.700 -0.120 0.000 1.037 265 T CA 1.240 63.318 62.100 -0.038 0.000 1.144 265 T CB -0.204 68.664 68.868 0.000 0.000 0.864 265 T HN -0.042 nan 8.240 nan 0.000 0.444 266 R N 1.340 121.797 120.500 -0.073 0.000 2.081 266 R HA 0.046 4.385 4.340 -0.001 0.000 0.235 266 R C 2.387 178.633 176.300 -0.091 0.000 1.131 266 R CA 1.174 57.219 56.100 -0.092 0.000 0.960 266 R CB -0.394 29.853 30.300 -0.087 0.000 0.856 266 R HN 0.461 nan 8.270 nan 0.000 0.436 267 K N 0.464 120.811 120.400 -0.090 0.000 2.097 267 K HA -0.047 4.272 4.320 -0.001 0.000 0.206 267 K C 2.250 178.837 176.600 -0.021 0.000 1.049 267 K CA 1.012 57.256 56.287 -0.072 0.000 0.933 267 K CB -0.160 32.276 32.500 -0.105 0.000 0.717 267 K HN 0.106 nan 8.250 nan 0.000 0.442 268 L N 1.007 122.214 121.223 -0.026 0.000 2.056 268 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 268 L C 2.505 179.334 176.870 -0.070 0.000 1.078 268 L CA 1.294 56.100 54.840 -0.055 0.000 0.749 268 L CB -0.418 41.538 42.059 -0.173 0.000 0.901 268 L HN 0.239 nan 8.230 nan 0.000 0.433 269 Q N 0.006 119.726 119.800 -0.134 0.000 2.124 269 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 269 Q C 2.203 178.212 176.000 0.016 0.000 0.977 269 Q CA 1.559 57.310 55.803 -0.087 0.000 0.850 269 Q CB -0.128 28.532 28.738 -0.131 0.000 0.901 269 Q HN 0.376 nan 8.270 nan 0.000 0.429 270 K N 0.585 120.975 120.400 -0.016 0.000 2.057 270 K HA -0.248 4.071 4.320 -0.001 0.000 0.207 270 K C 2.159 178.764 176.600 0.009 0.000 1.049 270 K CA 1.404 57.684 56.287 -0.012 0.000 0.931 270 K CB 0.105 32.585 32.500 -0.034 0.000 0.714 270 K HN -0.017 nan 8.250 nan 0.000 0.440 271 Q N -0.013 119.805 119.800 0.030 0.000 2.123 271 Q HA -0.122 4.217 4.340 -0.001 0.000 0.199 271 Q C 1.718 177.754 176.000 0.060 0.000 0.966 271 Q CA 1.464 57.290 55.803 0.039 0.000 0.845 271 Q CB -0.376 28.396 28.738 0.056 0.000 0.907 271 Q HN 0.363 nan 8.270 nan 0.000 0.439 272 F N 1.064 120.978 119.950 -0.060 0.000 2.095 272 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 272 F C 2.024 177.762 175.800 -0.103 0.000 1.104 272 F CA 1.989 59.952 58.000 -0.062 0.000 1.232 272 F CB -0.304 38.643 39.000 -0.088 0.000 0.987 272 F HN 0.185 nan 8.300 nan 0.000 0.475 273 E N -0.199 120.006 120.200 0.007 0.000 2.219 273 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 273 E C 2.130 178.611 176.600 -0.199 0.000 0.998 273 E CA 1.893 58.220 56.400 -0.122 0.000 0.818 273 E CB -0.476 29.196 29.700 -0.046 0.000 0.741 273 E HN 0.525 nan 8.360 nan 0.000 0.477 274 T N -2.145 112.324 114.554 -0.143 0.000 3.072 274 T HA -0.014 4.335 4.350 -0.001 0.000 0.266 274 T C 1.470 176.079 174.700 -0.150 0.000 1.127 274 T CA 0.475 62.504 62.100 -0.120 0.000 1.107 274 T CB 0.010 68.839 68.868 -0.065 0.000 0.910 274 T HN -0.026 nan 8.240 nan 0.000 0.513 275 K N 1.380 121.633 120.400 -0.245 0.000 2.211 275 K HA 0.294 4.613 4.320 -0.001 0.000 0.201 275 K C 1.412 177.876 176.600 -0.226 0.000 1.052 275 K CA 0.167 56.336 56.287 -0.197 0.000 0.973 275 K CB -0.256 32.112 32.500 -0.220 0.000 0.766 275 K HN 0.689 nan 8.250 nan 0.000 0.466 276 I N 1.180 121.404 120.570 -0.576 0.000 2.638 276 I HA 0.216 4.385 4.170 -0.001 0.000 0.286 276 I C -2.121 173.758 176.117 -0.397 0.000 1.088 276 I CA -2.034 58.811 61.300 -0.758 0.000 1.397 276 I CB -0.042 37.143 38.000 -1.358 0.000 1.414 276 I HN -0.199 nan 8.210 nan 0.000 0.566 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.067 63.100 -0.055 0.000 0.800 277 P CB 0.000 31.762 31.700 0.104 0.000 0.726