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 1r6l_1_A DATA FIRST_RESID 2 DATA SEQUENCE NRPSGRAADQ LRPIRITRHY TKHAEGSVLV EFGDTKVICT VSAESGVPRF DATA SEQUENCE LKXXXQGWLT AEYGXLPRST GERNQREASR GKQGGRTLEI QRLIGRSLRA DATA SEQUENCE ALDLSKLGEN TLYIDCDVIQ ADGGTRTASI TGATVALIDA LAVLKKRGAL DATA SEQUENCE KGNPLKQXVA AVSVGIYQGV PVLDLDYLED SAAETDLNVV XTDAGGFIEV DATA SEQUENCE QGTAEGAPFR PAELNAXLEL AQQGXQELFE LQRAALAE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.601 175.510 0.151 0.000 1.280 2 N CA 0.000 53.109 53.050 0.099 0.000 0.885 2 N CB 0.000 38.526 38.487 0.065 0.000 1.341 3 R N 2.246 122.796 120.500 0.083 0.000 2.623 3 R HA 0.160 4.500 4.340 -0.000 0.000 0.271 3 R C -1.469 174.808 176.300 -0.038 0.000 1.043 3 R CA -1.228 54.852 56.100 -0.033 0.000 1.083 3 R CB 0.195 30.438 30.300 -0.096 0.000 0.974 3 R HN 0.421 nan 8.270 nan 0.000 0.436 4 P HA -0.247 nan 4.420 nan 0.000 0.216 4 P C 1.052 178.333 177.300 -0.032 0.000 1.154 4 P CA 1.635 64.710 63.100 -0.041 0.000 0.865 4 P CB 0.153 31.807 31.700 -0.076 0.000 0.789 5 S N -2.292 113.375 115.700 -0.054 0.000 2.607 5 S HA 0.206 4.676 4.470 -0.000 0.000 0.224 5 S C 1.696 176.280 174.600 -0.025 0.000 0.969 5 S CA 0.550 58.728 58.200 -0.035 0.000 0.927 5 S CB -1.214 61.960 63.200 -0.044 0.000 0.772 5 S HN 0.326 nan 8.310 nan 0.000 0.533 6 G N 1.175 109.963 108.800 -0.021 0.000 2.184 6 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 6 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 6 G C 0.167 175.058 174.900 -0.016 0.000 0.975 6 G CA 0.277 45.370 45.100 -0.010 0.000 0.642 6 G HN 0.745 nan 8.290 nan 0.000 0.536 7 R N 0.805 121.288 120.500 -0.028 0.000 2.641 7 R HA 0.621 4.961 4.340 -0.000 0.000 0.269 7 R C 1.093 177.378 176.300 -0.024 0.000 1.074 7 R CA 0.380 56.461 56.100 -0.032 0.000 1.133 7 R CB 0.276 30.547 30.300 -0.048 0.000 1.029 7 R HN 0.630 nan 8.270 nan 0.000 0.488 8 A N 2.448 125.256 122.820 -0.021 0.000 2.313 8 A HA 0.388 4.708 4.320 -0.000 0.000 0.261 8 A C 1.049 178.624 177.584 -0.014 0.000 1.090 8 A CA 0.282 52.312 52.037 -0.012 0.000 0.807 8 A CB 0.374 19.367 19.000 -0.012 0.000 1.055 8 A HN 0.969 nan 8.150 nan 0.000 0.492 9 A N 0.175 122.993 122.820 -0.002 0.000 2.019 9 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 9 A C 1.223 178.800 177.584 -0.011 0.000 1.164 9 A CA 1.928 53.965 52.037 0.000 0.000 0.644 9 A CB -0.396 18.613 19.000 0.015 0.000 0.805 9 A HN 0.862 nan 8.150 nan 0.000 0.449 10 D N -1.201 119.191 120.400 -0.014 0.000 2.463 10 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 10 D C 0.340 176.621 176.300 -0.032 0.000 1.174 10 D CA -0.209 53.779 54.000 -0.019 0.000 0.829 10 D CB -0.459 40.334 40.800 -0.012 0.000 0.993 10 D HN 0.510 nan 8.370 nan 0.000 0.497 11 Q N 0.906 120.682 119.800 -0.039 0.000 2.307 11 Q HA 0.399 4.739 4.340 -0.000 0.000 0.262 11 Q C -0.476 175.480 176.000 -0.073 0.000 0.961 11 Q CA -0.729 55.042 55.803 -0.052 0.000 0.882 11 Q CB 1.510 30.221 28.738 -0.045 0.000 1.264 11 Q HN 0.172 nan 8.270 nan 0.000 0.446 12 L N 2.751 123.915 121.223 -0.099 0.000 2.472 12 L HA 0.347 4.687 4.340 -0.000 0.000 0.260 12 L C 0.791 177.575 176.870 -0.144 0.000 1.209 12 L CA -0.333 54.418 54.840 -0.148 0.000 0.817 12 L CB 0.430 42.364 42.059 -0.209 0.000 1.106 12 L HN 0.629 nan 8.230 nan 0.000 0.479 13 R N 0.809 121.204 120.500 -0.175 0.000 2.649 13 R HA 0.269 4.609 4.340 -0.000 0.000 0.270 13 R C -2.264 173.941 176.300 -0.158 0.000 1.105 13 R CA -1.527 54.494 56.100 -0.131 0.000 1.193 13 R CB -0.031 30.212 30.300 -0.094 0.000 1.120 13 R HN 0.329 nan 8.270 nan 0.000 0.561 14 P HA 0.084 nan 4.420 nan 0.000 0.271 14 P C -0.774 176.456 177.300 -0.116 0.000 1.220 14 P CA 0.554 63.598 63.100 -0.093 0.000 0.768 14 P CB 0.483 32.152 31.700 -0.052 0.000 0.848 15 I N 3.070 123.558 120.570 -0.138 0.000 2.646 15 I HA 0.595 4.765 4.170 -0.000 0.000 0.299 15 I C 0.248 176.333 176.117 -0.052 0.000 1.036 15 I CA -0.813 60.406 61.300 -0.135 0.000 1.074 15 I CB 2.401 40.218 38.000 -0.304 0.000 1.258 15 I HN 0.208 nan 8.210 nan 0.000 0.430 16 R N 5.760 126.262 120.500 0.003 0.000 2.566 16 R HA 0.665 5.005 4.340 -0.000 0.000 0.271 16 R C -2.154 174.155 176.300 0.015 0.000 1.071 16 R CA -0.557 55.545 56.100 0.004 0.000 0.915 16 R CB 2.046 32.345 30.300 -0.002 0.000 1.228 16 R HN 0.621 nan 8.270 nan 0.000 0.449 17 I N 2.768 123.341 120.570 0.005 0.000 2.418 17 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 17 I C -0.624 175.483 176.117 -0.017 0.000 1.008 17 I CA -0.634 60.660 61.300 -0.009 0.000 1.104 17 I CB 2.515 40.519 38.000 0.007 0.000 1.264 17 I HN 0.508 nan 8.210 nan 0.000 0.438 18 T N 5.940 120.467 114.554 -0.044 0.000 2.791 18 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 18 T C 0.030 174.740 174.700 0.016 0.000 0.999 18 T CA -0.669 61.435 62.100 0.006 0.000 0.952 18 T CB 0.960 69.852 68.868 0.039 0.000 0.938 18 T HN 0.438 nan 8.240 nan 0.000 0.444 19 R N 0.965 121.473 120.500 0.013 0.000 2.546 19 R HA 0.408 4.747 4.340 -0.000 0.000 0.266 19 R C 0.107 176.412 176.300 0.008 0.000 1.086 19 R CA -0.757 55.289 56.100 -0.091 0.000 1.160 19 R CB 0.153 30.303 30.300 -0.251 0.000 1.138 19 R HN 0.813 nan 8.270 nan 0.000 0.567 20 H N -1.070 118.051 119.070 0.085 0.000 2.655 20 H HA -0.246 4.310 4.556 -0.000 0.000 0.313 20 H C 0.164 175.548 175.328 0.094 0.000 1.141 20 H CA 0.551 56.640 56.048 0.067 0.000 1.138 20 H CB -1.431 28.352 29.762 0.036 0.000 1.446 20 H HN 0.590 nan 8.280 nan 0.000 0.415 21 Y N 1.383 121.708 120.300 0.041 0.000 2.133 21 Y HA -0.120 4.430 4.550 -0.000 0.000 0.287 21 Y C 1.604 177.509 175.900 0.008 0.000 1.134 21 Y CA 1.586 59.699 58.100 0.021 0.000 1.133 21 Y CB 0.533 38.994 38.460 0.002 0.000 0.987 21 Y HN 0.421 nan 8.280 nan 0.000 0.502 22 T N -1.644 112.924 114.554 0.024 0.000 2.856 22 T HA 0.251 4.601 4.350 -0.000 0.000 0.283 22 T C 0.571 175.228 174.700 -0.072 0.000 1.008 22 T CA -0.630 61.416 62.100 -0.090 0.000 0.997 22 T CB 1.987 70.842 68.868 -0.021 0.000 0.992 22 T HN 0.369 nan 8.240 nan 0.000 0.454 23 K N 1.143 121.426 120.400 -0.195 0.000 2.442 23 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 23 K C 0.982 177.462 176.600 -0.199 0.000 1.042 23 K CA 1.131 57.285 56.287 -0.221 0.000 0.958 23 K CB -0.378 31.938 32.500 -0.307 0.000 0.766 23 K HN 0.834 nan 8.250 nan 0.000 0.474 24 H N 0.635 119.717 119.070 0.019 0.000 2.451 24 H HA 0.257 4.813 4.556 -0.000 0.000 0.294 24 H C 0.762 176.108 175.328 0.031 0.000 1.028 24 H CA 0.042 56.101 56.048 0.019 0.000 1.349 24 H CB 0.310 30.076 29.762 0.008 0.000 1.444 24 H HN 0.306 nan 8.280 nan 0.000 0.538 25 A N 0.963 123.873 122.820 0.149 0.000 2.425 25 A HA -0.002 4.318 4.320 -0.000 0.000 0.242 25 A C 0.842 178.484 177.584 0.097 0.000 1.077 25 A CA -0.246 51.857 52.037 0.110 0.000 0.781 25 A CB 0.371 19.427 19.000 0.093 0.000 1.020 25 A HN 0.366 nan 8.150 nan 0.000 0.494 26 E N 0.237 120.488 120.200 0.086 0.000 2.347 26 E HA 0.181 4.531 4.350 -0.000 0.000 0.196 26 E C 0.800 177.444 176.600 0.074 0.000 1.008 26 E CA 1.330 57.779 56.400 0.081 0.000 0.852 26 E CB 0.149 29.892 29.700 0.073 0.000 0.783 26 E HN 0.781 nan 8.360 nan 0.000 0.505 27 G N -0.837 107.999 108.800 0.060 0.000 2.753 27 G HA2 0.486 4.446 3.960 -0.000 0.000 0.295 27 G HA3 0.486 4.446 3.960 -0.000 0.000 0.295 27 G C -1.356 173.562 174.900 0.030 0.000 1.437 27 G CA -0.464 44.651 45.100 0.025 0.000 1.094 27 G HN -0.043 nan 8.290 nan 0.000 0.540 28 S N 0.799 116.506 115.700 0.012 0.000 2.649 28 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 28 S C -1.148 173.477 174.600 0.041 0.000 1.176 28 S CA -0.447 57.784 58.200 0.051 0.000 0.988 28 S CB 1.547 64.808 63.200 0.101 0.000 1.071 28 S HN 0.849 nan 8.310 nan 0.000 0.478 29 V N 4.741 124.666 119.914 0.017 0.000 2.789 29 V HA 0.628 4.748 4.120 -0.000 0.000 0.311 29 V C -0.854 175.147 176.094 -0.155 0.000 1.073 29 V CA -0.867 61.408 62.300 -0.041 0.000 0.921 29 V CB 1.910 33.696 31.823 -0.062 0.000 1.009 29 V HN 0.839 nan 8.190 nan 0.000 0.426 30 L N 5.522 126.528 121.223 -0.362 0.000 2.265 30 L HA 0.746 5.086 4.340 -0.000 0.000 0.289 30 L C -0.584 176.109 176.870 -0.294 0.000 1.033 30 L CA 0.087 54.567 54.840 -0.601 0.000 0.814 30 L CB 1.467 42.709 42.059 -1.363 0.000 1.203 30 L HN 0.508 nan 8.230 nan 0.000 0.423 31 V N 5.813 125.614 119.914 -0.189 0.000 2.483 31 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 31 V C -0.644 175.427 176.094 -0.039 0.000 1.035 31 V CA -0.225 62.026 62.300 -0.081 0.000 0.896 31 V CB 1.759 33.537 31.823 -0.076 0.000 0.986 31 V HN 0.925 nan 8.190 nan 0.000 0.447 32 E N 6.415 126.660 120.200 0.074 0.000 2.216 32 E HA 0.397 4.747 4.350 -0.000 0.000 0.260 32 E C -1.734 175.061 176.600 0.325 0.000 0.880 32 E CA -0.419 56.051 56.400 0.117 0.000 0.765 32 E CB 1.925 31.646 29.700 0.036 0.000 1.174 32 E HN 0.560 nan 8.360 nan 0.000 0.417 33 F N 2.472 122.394 119.950 -0.046 0.000 2.310 33 F HA 0.358 4.885 4.527 0.000 0.000 0.365 33 F C 1.113 176.894 175.800 -0.032 0.000 1.080 33 F CA -0.332 57.645 58.000 -0.039 0.000 1.187 33 F CB 0.708 39.686 39.000 -0.036 0.000 1.465 33 F HN 0.798 nan 8.300 nan 0.000 0.496 34 G N 3.082 111.930 108.800 0.081 0.000 2.591 34 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.298 34 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.298 34 G C 0.839 175.769 174.900 0.049 0.000 1.195 34 G CA 0.510 45.633 45.100 0.040 0.000 0.989 34 G HN 0.374 nan 8.290 nan 0.000 0.551 35 D N 1.330 121.755 120.400 0.042 0.000 2.363 35 D HA 0.208 4.847 4.640 -0.000 0.000 0.226 35 D C 1.194 177.512 176.300 0.030 0.000 1.020 35 D CA 1.082 55.099 54.000 0.029 0.000 0.892 35 D CB -0.090 40.723 40.800 0.021 0.000 0.900 35 D HN 0.315 nan 8.370 nan 0.000 0.531 36 T N 1.263 115.850 114.554 0.056 0.000 2.729 36 T HA 0.294 4.644 4.350 -0.000 0.000 0.296 36 T C 0.114 174.822 174.700 0.013 0.000 0.928 36 T CA -0.268 61.852 62.100 0.034 0.000 1.045 36 T CB 0.770 69.667 68.868 0.049 0.000 0.902 36 T HN -0.244 nan 8.240 nan 0.000 0.500 37 K N 2.829 123.216 120.400 -0.023 0.000 2.502 37 K HA 0.637 4.957 4.320 -0.000 0.000 0.254 37 K C -1.148 175.406 176.600 -0.077 0.000 0.947 37 K CA -0.486 55.771 56.287 -0.050 0.000 0.834 37 K CB 1.781 34.256 32.500 -0.042 0.000 1.112 37 K HN 0.309 nan 8.250 nan 0.000 0.427 38 V N 3.481 123.331 119.914 -0.107 0.000 2.656 38 V HA 0.486 4.606 4.120 -0.000 0.000 0.307 38 V C -0.783 175.236 176.094 -0.125 0.000 1.051 38 V CA -1.065 61.170 62.300 -0.108 0.000 0.893 38 V CB 1.927 33.687 31.823 -0.105 0.000 0.999 38 V HN 0.652 nan 8.190 nan 0.000 0.426 39 I N 4.165 124.682 120.570 -0.089 0.000 2.321 39 I HA 0.565 4.735 4.170 -0.000 0.000 0.291 39 I C -0.382 175.715 176.117 -0.033 0.000 0.998 39 I CA 0.211 61.474 61.300 -0.061 0.000 1.227 39 I CB 0.566 38.585 38.000 0.031 0.000 1.368 39 I HN 0.727 nan 8.210 nan 0.000 0.466 40 C N 5.935 125.216 119.300 -0.031 0.000 2.301 40 C HA 0.762 5.222 4.460 -0.000 0.000 0.323 40 C C 0.317 175.316 174.990 0.014 0.000 1.265 40 C CA -0.506 58.505 59.018 -0.012 0.000 1.503 40 C CB 0.128 27.850 27.740 -0.030 0.000 2.195 40 C HN 0.841 nan 8.230 nan 0.000 0.477 41 T N 0.006 114.580 114.554 0.033 0.000 2.912 41 T HA 0.815 5.165 4.350 -0.000 0.000 0.288 41 T C -0.829 173.903 174.700 0.054 0.000 1.030 41 T CA -0.565 61.565 62.100 0.049 0.000 1.020 41 T CB 1.458 70.365 68.868 0.065 0.000 1.056 41 T HN 0.360 nan 8.240 nan 0.000 0.480 42 V N 1.976 121.925 119.914 0.058 0.000 2.487 42 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 42 V C -0.285 175.864 176.094 0.093 0.000 1.028 42 V CA -0.769 61.572 62.300 0.069 0.000 0.860 42 V CB 1.886 33.736 31.823 0.044 0.000 0.991 42 V HN 1.088 nan 8.190 nan 0.000 0.427 43 S N 3.680 119.463 115.700 0.137 0.000 2.566 43 S HA 0.702 5.172 4.470 -0.000 0.000 0.324 43 S C 0.176 174.896 174.600 0.201 0.000 1.081 43 S CA -0.427 57.858 58.200 0.142 0.000 1.105 43 S CB 1.505 64.767 63.200 0.104 0.000 0.981 43 S HN 1.010 nan 8.310 nan 0.000 0.464 44 A N 3.035 125.940 122.820 0.142 0.000 2.366 44 A HA 0.660 4.980 4.320 -0.000 0.000 0.272 44 A C 0.035 177.712 177.584 0.155 0.000 1.135 44 A CA -0.269 51.855 52.037 0.145 0.000 0.804 44 A CB 0.325 19.384 19.000 0.097 0.000 1.064 44 A HN 0.659 nan 8.150 nan 0.000 0.499 45 E N 0.975 121.298 120.200 0.204 0.000 2.266 45 E HA 0.496 4.846 4.350 -0.000 0.000 0.268 45 E C -0.431 176.261 176.600 0.153 0.000 0.879 45 E CA -0.250 56.263 56.400 0.189 0.000 0.762 45 E CB 1.892 31.788 29.700 0.327 0.000 1.199 45 E HN 0.584 nan 8.360 nan 0.000 0.422 46 S N 2.226 117.992 115.700 0.110 0.000 2.565 46 S HA 0.685 5.155 4.470 -0.000 0.000 0.276 46 S C 0.234 174.893 174.600 0.098 0.000 1.326 46 S CA 0.800 59.054 58.200 0.091 0.000 1.045 46 S CB 0.086 63.324 63.200 0.064 0.000 0.918 46 S HN 0.923 nan 8.310 nan 0.000 0.505 47 G N 1.339 110.195 108.800 0.093 0.000 2.685 47 G HA2 0.069 4.029 3.960 -0.000 0.000 0.387 47 G HA3 0.069 4.029 3.960 -0.000 0.000 0.387 47 G C -0.610 174.359 174.900 0.115 0.000 1.324 47 G CA -0.339 44.814 45.100 0.088 0.000 0.878 47 G HN 1.982 nan 8.290 nan 0.000 0.527 48 V N -3.306 116.663 119.914 0.092 0.000 3.188 48 V HA 0.892 5.012 4.120 -0.000 0.000 0.305 48 V C -1.089 174.977 176.094 -0.045 0.000 1.232 48 V CA -0.553 61.808 62.300 0.102 0.000 1.043 48 V CB 0.897 32.842 31.823 0.203 0.000 1.068 48 V HN 0.828 nan 8.190 nan 0.000 0.439 49 P HA 0.032 nan 4.420 nan 0.000 0.198 49 P C -0.104 176.910 177.300 -0.477 0.000 1.043 49 P CA 1.204 64.073 63.100 -0.385 0.000 0.892 49 P CB -0.032 31.282 31.700 -0.643 0.000 0.701 50 R N -0.467 119.496 120.500 -0.894 0.000 2.681 50 R HA 0.395 4.735 4.340 -0.000 0.000 0.277 50 R C -1.547 174.334 176.300 -0.698 0.000 1.563 50 R CA -0.417 55.305 56.100 -0.630 0.000 1.673 50 R CB -1.008 29.012 30.300 -0.467 0.000 1.258 50 R HN 0.111 nan 8.270 nan 0.000 0.650 51 F N 1.178 121.055 119.950 -0.121 0.000 2.640 51 F HA 0.506 5.033 4.527 -0.000 0.000 0.324 51 F C 1.096 176.866 175.800 -0.051 0.000 1.077 51 F CA -1.233 56.707 58.000 -0.100 0.000 0.965 51 F CB 1.515 40.447 39.000 -0.113 0.000 1.351 51 F HN 0.010 nan 8.300 nan 0.000 0.487 52 L N -2.162 119.177 121.223 0.193 0.000 3.712 52 L HA 0.392 4.732 4.340 -0.000 0.000 0.357 52 L C 0.107 177.020 176.870 0.072 0.000 1.071 52 L CA -0.084 54.814 54.840 0.097 0.000 1.346 52 L CB -1.189 40.906 42.059 0.060 0.000 1.923 52 L HN 0.448 nan 8.230 nan 0.000 0.621 58 G N 0.237 109.095 108.800 0.097 0.000 2.535 58 G HA2 0.499 4.459 3.960 -0.000 0.000 0.282 58 G HA3 0.499 4.459 3.960 -0.000 0.000 0.282 58 G C -1.486 173.603 174.900 0.314 0.000 1.350 58 G CA -0.568 44.638 45.100 0.176 0.000 1.039 58 G HN 0.582 nan 8.290 nan 0.000 0.509 59 W N -0.997 120.325 121.300 0.037 0.000 3.118 59 W HA 0.619 5.279 4.660 0.000 0.000 0.328 59 W C -2.098 174.405 176.519 -0.027 0.000 1.239 59 W CA -0.798 56.570 57.345 0.038 0.000 1.176 59 W CB 1.851 31.431 29.460 0.200 0.000 1.433 59 W HN 0.528 nan 8.180 nan 0.000 0.562 60 L N 3.713 124.387 121.223 -0.915 0.000 2.464 60 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 60 L C -1.214 175.111 176.870 -0.909 0.000 0.965 60 L CA 0.061 54.489 54.840 -0.687 0.000 0.833 60 L CB 2.319 44.103 42.059 -0.458 0.000 1.296 60 L HN 0.367 nan 8.230 nan 0.000 0.405 61 T N 3.163 117.414 114.554 -0.505 0.000 2.903 61 T HA 0.903 5.253 4.350 -0.000 0.000 0.299 61 T C -1.290 173.325 174.700 -0.142 0.000 1.093 61 T CA 0.051 61.982 62.100 -0.281 0.000 1.002 61 T CB 1.718 70.528 68.868 -0.097 0.000 1.127 61 T HN 0.884 nan 8.240 nan 0.000 0.488 62 A N 2.740 125.529 122.820 -0.052 0.000 2.454 62 A HA 0.871 5.191 4.320 -0.000 0.000 0.302 62 A C -0.996 176.627 177.584 0.065 0.000 1.079 62 A CA -0.700 51.343 52.037 0.009 0.000 0.731 62 A CB 1.483 20.476 19.000 -0.012 0.000 1.299 62 A HN 0.813 nan 8.150 nan 0.000 0.413 63 E N -0.271 119.986 120.200 0.095 0.000 2.317 63 E HA 0.462 4.812 4.350 -0.000 0.000 0.270 63 E C -2.055 174.638 176.600 0.155 0.000 0.885 63 E CA -0.486 55.986 56.400 0.119 0.000 0.760 63 E CB 2.667 32.434 29.700 0.111 0.000 1.227 63 E HN 0.609 nan 8.360 nan 0.000 0.434 64 Y N 0.407 120.714 120.300 0.011 0.000 2.446 64 Y HA 0.680 5.229 4.550 -0.000 0.000 0.345 64 Y C -0.384 175.517 175.900 0.001 0.000 0.984 64 Y CA -0.296 57.803 58.100 -0.002 0.000 1.058 64 Y CB 1.966 40.420 38.460 -0.010 0.000 1.220 64 Y HN 0.611 nan 8.280 nan 0.000 0.455 68 P HA -0.152 nan 4.420 nan 0.000 0.217 68 P C 0.731 178.008 177.300 -0.037 0.000 1.151 68 P CA 1.260 64.339 63.100 -0.034 0.000 0.849 68 P CB 0.159 31.844 31.700 -0.025 0.000 0.787 69 R N -0.827 119.651 120.500 -0.038 0.000 2.767 69 R HA 0.168 4.508 4.340 -0.000 0.000 0.377 69 R C 0.990 177.261 176.300 -0.049 0.000 1.151 69 R CA 0.135 56.211 56.100 -0.040 0.000 1.046 69 R CB -1.190 29.092 30.300 -0.030 0.000 1.404 69 R HN 0.047 nan 8.270 nan 0.000 0.580 70 S N -2.689 112.976 115.700 -0.059 0.000 2.527 70 S HA -0.006 4.464 4.470 -0.000 0.000 0.222 70 S C 0.815 175.364 174.600 -0.085 0.000 0.985 70 S CA 0.307 58.468 58.200 -0.065 0.000 0.921 70 S CB -0.144 63.012 63.200 -0.073 0.000 0.772 70 S HN 0.306 nan 8.310 nan 0.000 0.529 71 T N -2.436 112.060 114.554 -0.098 0.000 2.945 71 T HA 0.697 5.047 4.350 -0.000 0.000 0.286 71 T C 1.453 176.070 174.700 -0.138 0.000 1.025 71 T CA -0.279 61.729 62.100 -0.153 0.000 1.039 71 T CB 1.292 70.064 68.868 -0.159 0.000 1.068 71 T HN 0.064 nan 8.240 nan 0.000 0.497 72 G N 0.390 109.073 108.800 -0.195 0.000 2.476 72 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 72 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 72 G C 0.340 175.199 174.900 -0.069 0.000 1.164 72 G CA 0.747 45.777 45.100 -0.117 0.000 0.768 72 G HN 0.691 nan 8.290 nan 0.000 0.560 73 E N -0.865 119.291 120.200 -0.073 0.000 2.171 73 E HA 0.484 4.834 4.350 -0.000 0.000 0.271 73 E C 0.085 176.662 176.600 -0.039 0.000 0.916 73 E CA -0.825 55.555 56.400 -0.034 0.000 0.774 73 E CB 1.227 30.922 29.700 -0.009 0.000 1.128 73 E HN 0.231 nan 8.360 nan 0.000 0.403 74 R N 2.405 122.889 120.500 -0.026 0.000 2.537 74 R HA -0.012 4.328 4.340 -0.000 0.000 0.281 74 R C -0.468 175.820 176.300 -0.019 0.000 0.988 74 R CA 0.195 56.280 56.100 -0.024 0.000 1.077 74 R CB 0.004 30.294 30.300 -0.016 0.000 0.932 74 R HN 0.619 nan 8.270 nan 0.000 0.409 75 N N 1.886 120.573 118.700 -0.021 0.000 2.405 75 N HA 0.078 4.818 4.740 -0.000 0.000 0.299 75 N C -1.253 174.252 175.510 -0.007 0.000 1.075 75 N CA -0.947 52.097 53.050 -0.010 0.000 0.884 75 N CB 1.506 39.987 38.487 -0.011 0.000 1.194 75 N HN 0.599 nan 8.380 nan 0.000 0.491 76 Q N 1.425 121.226 119.800 0.001 0.000 2.330 76 Q HA -0.034 4.306 4.340 -0.000 0.000 0.279 76 Q C -0.229 175.771 176.000 -0.000 0.000 1.024 76 Q CA -0.307 55.496 55.803 0.001 0.000 0.900 76 Q CB 0.689 29.431 28.738 0.007 0.000 1.221 76 Q HN 0.603 nan 8.270 nan 0.000 0.396 77 R N 3.629 124.127 120.500 -0.004 0.000 2.421 77 R HA -0.037 4.303 4.340 -0.000 0.000 0.305 77 R C 0.388 176.689 176.300 0.001 0.000 1.039 77 R CA 0.247 56.344 56.100 -0.006 0.000 1.003 77 R CB 0.451 30.746 30.300 -0.009 0.000 0.959 77 R HN 0.805 nan 8.270 nan 0.000 0.427 78 E N 3.114 123.316 120.200 0.004 0.000 2.204 78 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 78 E C 1.638 178.244 176.600 0.010 0.000 0.990 78 E CA 1.302 57.710 56.400 0.012 0.000 0.821 78 E CB 0.029 29.741 29.700 0.021 0.000 0.750 78 E HN 0.772 nan 8.360 nan 0.000 0.477 79 A N 1.553 124.375 122.820 0.004 0.000 1.902 79 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 79 A C 2.357 179.944 177.584 0.003 0.000 1.181 79 A CA 1.899 53.938 52.037 0.003 0.000 0.623 79 A CB -0.474 18.525 19.000 -0.002 0.000 0.818 79 A HN 0.329 nan 8.150 nan 0.000 0.443 80 S N 0.206 115.907 115.700 0.002 0.000 2.470 80 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 80 S C 1.784 176.387 174.600 0.005 0.000 1.006 80 S CA 0.859 59.060 58.200 0.002 0.000 0.934 80 S CB -0.287 62.913 63.200 0.000 0.000 0.778 80 S HN 0.748 nan 8.310 nan 0.000 0.517 81 R N 1.718 122.222 120.500 0.007 0.000 2.240 81 R HA 0.355 4.695 4.340 -0.000 0.000 0.203 81 R C 1.353 177.660 176.300 0.010 0.000 1.011 81 R CA 0.833 56.939 56.100 0.009 0.000 1.007 81 R CB -1.174 29.133 30.300 0.011 0.000 0.911 81 R HN 0.420 nan 8.270 nan 0.000 0.468 82 G N 0.968 109.775 108.800 0.010 0.000 2.298 82 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.287 82 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.287 82 G C -0.480 174.429 174.900 0.015 0.000 1.075 82 G CA 0.685 45.792 45.100 0.011 0.000 0.960 82 G HN 0.639 nan 8.290 nan 0.000 0.502 83 K N -0.867 119.544 120.400 0.018 0.000 2.768 83 K HA 0.250 4.570 4.320 -0.000 0.000 0.283 83 K C -0.938 175.679 176.600 0.028 0.000 1.078 83 K CA -0.642 55.658 56.287 0.023 0.000 0.920 83 K CB 0.643 33.155 32.500 0.020 0.000 1.390 83 K HN 0.197 nan 8.250 nan 0.000 0.389 84 Q N 1.682 121.503 119.800 0.035 0.000 2.278 84 Q HA 0.349 4.689 4.340 -0.000 0.000 0.257 84 Q C 0.326 176.352 176.000 0.043 0.000 0.928 84 Q CA -0.509 55.321 55.803 0.045 0.000 0.932 84 Q CB 1.693 30.465 28.738 0.056 0.000 1.221 84 Q HN 0.739 nan 8.270 nan 0.000 0.434 85 G N 1.068 109.897 108.800 0.047 0.000 2.684 85 G HA2 0.172 4.132 3.960 -0.000 0.000 0.255 85 G HA3 0.172 4.132 3.960 -0.000 0.000 0.255 85 G C 0.941 175.863 174.900 0.037 0.000 1.219 85 G CA -0.027 45.097 45.100 0.040 0.000 0.901 85 G HN 0.780 nan 8.290 nan 0.000 0.548 86 G N -0.574 108.242 108.800 0.027 0.000 2.440 86 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 86 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 86 G C 1.747 176.652 174.900 0.009 0.000 1.154 86 G CA 1.121 46.232 45.100 0.018 0.000 0.767 86 G HN 0.639 nan 8.290 nan 0.000 0.552 87 R N -0.082 120.425 120.500 0.012 0.000 2.083 87 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 87 R C 2.535 178.814 176.300 -0.036 0.000 1.137 87 R CA 2.081 58.175 56.100 -0.010 0.000 0.951 87 R CB -0.845 29.465 30.300 0.015 0.000 0.851 87 R HN 0.318 nan 8.270 nan 0.000 0.434 88 T N 1.948 116.523 114.554 0.034 0.000 2.684 88 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 88 T C 1.881 176.597 174.700 0.026 0.000 1.036 88 T CA 1.604 63.756 62.100 0.086 0.000 1.148 88 T CB -0.173 68.798 68.868 0.171 0.000 0.863 88 T HN 0.200 nan 8.240 nan 0.000 0.436 89 L N 0.656 121.895 121.223 0.027 0.000 2.046 89 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 89 L C 2.792 179.655 176.870 -0.012 0.000 1.077 89 L CA 1.487 56.339 54.840 0.020 0.000 0.747 89 L CB -0.565 41.509 42.059 0.026 0.000 0.896 89 L HN 0.380 nan 8.230 nan 0.000 0.432 90 E N 0.975 121.154 120.200 -0.035 0.000 2.031 90 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 90 E C 2.321 178.862 176.600 -0.098 0.000 0.994 90 E CA 1.422 57.790 56.400 -0.054 0.000 0.800 90 E CB -0.053 29.614 29.700 -0.055 0.000 0.752 90 E HN 0.448 nan 8.360 nan 0.000 0.447 91 I N 0.868 121.329 120.570 -0.182 0.000 2.226 91 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 91 I C 2.716 178.722 176.117 -0.185 0.000 1.100 91 I CA 1.236 62.361 61.300 -0.292 0.000 1.374 91 I CB -0.307 37.266 38.000 -0.711 0.000 1.057 91 I HN 0.226 nan 8.210 nan 0.000 0.413 92 Q N 0.434 120.176 119.800 -0.097 0.000 2.061 92 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 92 Q C 2.423 178.415 176.000 -0.014 0.000 0.984 92 Q CA 1.640 57.440 55.803 -0.004 0.000 0.846 92 Q CB -0.159 28.610 28.738 0.052 0.000 0.902 92 Q HN 0.460 nan 8.270 nan 0.000 0.421 93 R N 0.218 120.710 120.500 -0.014 0.000 2.083 93 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 93 R C 2.346 178.631 176.300 -0.025 0.000 1.137 93 R CA 1.224 57.321 56.100 -0.005 0.000 0.951 93 R CB -0.528 29.775 30.300 0.006 0.000 0.851 93 R HN 0.169 nan 8.270 nan 0.000 0.434 94 L N 1.075 122.272 121.223 -0.042 0.000 1.990 94 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 94 L C 1.977 178.818 176.870 -0.049 0.000 1.072 94 L CA 1.798 56.609 54.840 -0.047 0.000 0.755 94 L CB -0.437 41.582 42.059 -0.067 0.000 0.889 94 L HN 0.122 nan 8.230 nan 0.000 0.432 95 I N 0.049 120.584 120.570 -0.057 0.000 2.163 95 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 95 I C 2.623 178.702 176.117 -0.062 0.000 1.085 95 I CA 1.598 62.867 61.300 -0.051 0.000 1.347 95 I CB -2.336 35.645 38.000 -0.032 0.000 1.044 95 I HN 0.443 nan 8.210 nan 0.000 0.408 96 G N 0.775 109.535 108.800 -0.067 0.000 2.446 96 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 96 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 96 G C 1.903 176.722 174.900 -0.134 0.000 1.168 96 G CA 0.472 45.502 45.100 -0.117 0.000 0.771 96 G HN 0.327 nan 8.290 nan 0.000 0.551 97 R N 0.354 120.806 120.500 -0.080 0.000 2.073 97 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 97 R C 3.043 179.307 176.300 -0.060 0.000 1.134 97 R CA 1.476 57.538 56.100 -0.064 0.000 0.952 97 R CB -0.501 29.785 30.300 -0.023 0.000 0.850 97 R HN 0.319 nan 8.270 nan 0.000 0.433 98 S N 1.147 116.819 115.700 -0.046 0.000 2.359 98 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 98 S C 1.849 176.425 174.600 -0.040 0.000 1.035 98 S CA 1.111 59.294 58.200 -0.028 0.000 1.018 98 S CB -0.177 63.011 63.200 -0.020 0.000 0.876 98 S HN 0.083 nan 8.310 nan 0.000 0.448 99 L N 1.225 122.407 121.223 -0.067 0.000 2.156 99 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 99 L C 2.372 179.178 176.870 -0.107 0.000 1.095 99 L CA 1.425 56.219 54.840 -0.077 0.000 0.770 99 L CB -0.585 41.421 42.059 -0.089 0.000 0.914 99 L HN 0.150 nan 8.230 nan 0.000 0.439 100 R N -1.059 119.347 120.500 -0.156 0.000 2.115 100 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 100 R C 2.187 178.423 176.300 -0.106 0.000 1.111 100 R CA 1.019 57.005 56.100 -0.189 0.000 0.976 100 R CB -0.348 29.775 30.300 -0.295 0.000 0.870 100 R HN 0.348 nan 8.270 nan 0.000 0.445 101 A N 0.838 123.616 122.820 -0.070 0.000 2.019 101 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 101 A C 2.133 179.700 177.584 -0.028 0.000 1.164 101 A CA 1.575 53.591 52.037 -0.035 0.000 0.644 101 A CB -0.307 18.687 19.000 -0.012 0.000 0.805 101 A HN 0.376 nan 8.150 nan 0.000 0.449 102 A N -1.149 121.652 122.820 -0.032 0.000 2.208 102 A HA 0.474 4.794 4.320 -0.000 0.000 0.209 102 A C 0.735 178.301 177.584 -0.030 0.000 1.161 102 A CA 0.174 52.198 52.037 -0.021 0.000 0.782 102 A CB -0.215 18.779 19.000 -0.010 0.000 0.816 102 A HN 0.414 nan 8.150 nan 0.000 0.477 103 L N -0.686 120.510 121.223 -0.044 0.000 2.333 103 L HA 0.388 4.728 4.340 -0.000 0.000 0.269 103 L C -0.785 176.064 176.870 -0.036 0.000 1.010 103 L CA -0.921 53.894 54.840 -0.042 0.000 0.818 103 L CB 1.723 43.747 42.059 -0.058 0.000 1.306 103 L HN 0.006 nan 8.230 nan 0.000 0.430 104 D N 2.215 122.600 120.400 -0.025 0.000 2.499 104 D HA 0.216 4.856 4.640 -0.000 0.000 0.225 104 D C 0.981 177.272 176.300 -0.015 0.000 1.124 104 D CA -0.201 53.788 54.000 -0.019 0.000 0.938 104 D CB 0.861 41.654 40.800 -0.013 0.000 1.014 104 D HN 0.432 nan 8.370 nan 0.000 0.517 105 L N 2.099 123.311 121.223 -0.019 0.000 2.263 105 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 105 L C 2.363 179.235 176.870 0.005 0.000 1.111 105 L CA 1.231 56.068 54.840 -0.005 0.000 0.773 105 L CB -0.508 41.552 42.059 0.002 0.000 0.906 105 L HN 0.348 nan 8.230 nan 0.000 0.439 106 S N -0.597 115.101 115.700 -0.004 0.000 2.453 106 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 106 S C 1.706 176.312 174.600 0.009 0.000 1.005 106 S CA 0.592 58.793 58.200 0.001 0.000 0.949 106 S CB -0.139 63.058 63.200 -0.005 0.000 0.774 106 S HN 0.454 nan 8.310 nan 0.000 0.510 107 K N 0.091 120.495 120.400 0.007 0.000 2.374 107 K HA 0.321 4.641 4.320 -0.000 0.000 0.196 107 K C 1.272 177.882 176.600 0.016 0.000 1.023 107 K CA -0.051 56.242 56.287 0.010 0.000 1.103 107 K CB 0.039 32.541 32.500 0.004 0.000 0.848 107 K HN 0.247 nan 8.250 nan 0.000 0.528 108 L N 0.427 121.662 121.223 0.020 0.000 2.341 108 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 108 L C 0.685 177.581 176.870 0.043 0.000 1.115 108 L CA 1.307 56.164 54.840 0.029 0.000 0.820 108 L CB -0.184 41.894 42.059 0.030 0.000 0.944 108 L HN 0.290 nan 8.230 nan 0.000 0.452 109 G N 0.161 108.988 108.800 0.046 0.000 2.728 109 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.294 109 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.294 109 G C -0.176 174.769 174.900 0.075 0.000 1.342 109 G CA -0.110 45.022 45.100 0.053 0.000 0.866 109 G HN 0.596 nan 8.290 nan 0.000 0.534 110 E N 0.297 120.542 120.200 0.076 0.000 2.346 110 E HA 0.380 4.730 4.350 -0.000 0.000 0.317 110 E C 0.220 176.884 176.600 0.106 0.000 1.404 110 E CA -0.097 56.360 56.400 0.096 0.000 1.534 110 E CB -0.475 29.272 29.700 0.078 0.000 1.309 110 E HN 0.472 nan 8.360 nan 0.000 0.499 111 N N 0.294 119.066 118.700 0.120 0.000 2.312 111 N HA 0.406 5.146 4.740 -0.000 0.000 0.296 111 N C -1.321 174.284 175.510 0.159 0.000 1.193 111 N CA -0.798 52.328 53.050 0.126 0.000 0.773 111 N CB 2.208 40.755 38.487 0.099 0.000 1.435 111 N HN 0.020 nan 8.380 nan 0.000 0.484 112 T N 0.975 115.625 114.554 0.161 0.000 2.812 112 T HA 0.456 4.806 4.350 -0.000 0.000 0.282 112 T C -0.684 174.051 174.700 0.059 0.000 0.990 112 T CA -0.535 61.640 62.100 0.126 0.000 0.960 112 T CB 0.412 69.357 68.868 0.127 0.000 0.948 112 T HN 0.151 nan 8.240 nan 0.000 0.438 113 L N 3.675 124.866 121.223 -0.054 0.000 2.282 113 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 113 L C -0.956 175.830 176.870 -0.139 0.000 1.033 113 L CA -0.960 53.868 54.840 -0.020 0.000 0.807 113 L CB 0.666 42.702 42.059 -0.037 0.000 1.209 113 L HN 0.635 nan 8.230 nan 0.000 0.423 114 Y N 3.849 124.164 120.300 0.025 0.000 2.353 114 Y HA 0.386 4.936 4.550 -0.000 0.000 0.340 114 Y C 0.227 176.133 175.900 0.011 0.000 0.972 114 Y CA -0.725 57.390 58.100 0.024 0.000 1.157 114 Y CB 1.131 39.614 38.460 0.040 0.000 1.157 114 Y HN 0.294 nan 8.280 nan 0.000 0.495 115 I N 4.428 125.054 120.570 0.093 0.000 2.336 115 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 115 I C -0.429 175.737 176.117 0.081 0.000 0.991 115 I CA -0.770 60.566 61.300 0.060 0.000 1.227 115 I CB 1.233 39.235 38.000 0.003 0.000 1.366 115 I HN 0.563 nan 8.210 nan 0.000 0.466 116 D N 6.083 126.526 120.400 0.071 0.000 2.481 116 D HA 0.275 4.915 4.640 -0.000 0.000 0.246 116 D C -1.086 175.233 176.300 0.033 0.000 1.109 116 D CA -0.053 53.984 54.000 0.060 0.000 0.845 116 D CB 2.185 43.019 40.800 0.057 0.000 1.160 116 D HN 0.406 nan 8.370 nan 0.000 0.534 117 C N 2.485 121.805 119.300 0.033 0.000 2.264 117 C HA 0.371 4.831 4.460 -0.000 0.000 0.322 117 C C -0.115 174.818 174.990 -0.096 0.000 1.210 117 C CA -0.858 58.166 59.018 0.010 0.000 1.539 117 C CB -0.245 27.551 27.740 0.093 0.000 2.167 117 C HN 0.470 nan 8.230 nan 0.000 0.463 118 D N 1.713 122.044 120.400 -0.116 0.000 2.408 118 D HA 0.386 5.026 4.640 -0.000 0.000 0.243 118 D C -0.479 175.716 176.300 -0.175 0.000 1.075 118 D CA -0.267 53.617 54.000 -0.192 0.000 0.832 118 D CB 1.525 42.255 40.800 -0.116 0.000 1.162 118 D HN 0.259 nan 8.370 nan 0.000 0.515 119 V N 4.348 124.109 119.914 -0.256 0.000 2.439 119 V HA 0.033 4.152 4.120 -0.000 0.000 0.271 119 V C 1.083 177.108 176.094 -0.115 0.000 1.040 119 V CA -0.165 62.036 62.300 -0.165 0.000 1.002 119 V CB 0.660 32.381 31.823 -0.171 0.000 1.000 119 V HN 0.604 nan 8.190 nan 0.000 0.477 120 I N 2.920 123.445 120.570 -0.075 0.000 2.867 120 I HA 0.139 4.309 4.170 -0.000 0.000 0.265 120 I C 0.904 176.996 176.117 -0.043 0.000 1.162 120 I CA 1.067 62.339 61.300 -0.046 0.000 1.471 120 I CB -0.222 37.767 38.000 -0.019 0.000 1.123 120 I HN 0.705 nan 8.210 nan 0.000 0.440 121 Q N 0.680 120.453 119.800 -0.045 0.000 2.280 121 Q HA 0.631 4.971 4.340 -0.000 0.000 0.259 121 Q C -1.634 174.341 176.000 -0.041 0.000 0.964 121 Q CA -0.375 55.404 55.803 -0.040 0.000 0.844 121 Q CB 2.742 31.465 28.738 -0.025 0.000 1.334 121 Q HN 0.205 nan 8.270 nan 0.000 0.423 122 A N 2.783 125.570 122.820 -0.055 0.000 2.330 122 A HA 0.616 4.936 4.320 -0.000 0.000 0.327 122 A C -0.728 176.824 177.584 -0.053 0.000 1.155 122 A CA -0.315 51.693 52.037 -0.049 0.000 0.803 122 A CB 1.227 20.189 19.000 -0.062 0.000 1.208 122 A HN 0.750 nan 8.150 nan 0.000 0.477 123 D N 0.842 121.246 120.400 0.007 0.000 3.404 123 D HA 0.425 5.065 4.640 -0.000 0.000 0.329 123 D C 0.087 176.463 176.300 0.125 0.000 1.421 123 D CA 1.155 55.193 54.000 0.063 0.000 0.742 123 D CB -0.045 40.787 40.800 0.053 0.000 1.290 123 D HN 1.615 nan 8.370 nan 0.000 0.600 124 G N -0.527 108.359 108.800 0.144 0.000 2.721 124 G HA2 0.398 4.358 3.960 -0.000 0.000 0.686 124 G HA3 0.398 4.358 3.960 -0.000 0.000 0.686 124 G C 0.789 175.740 174.900 0.086 0.000 1.236 124 G CA 0.029 45.213 45.100 0.139 0.000 0.786 124 G HN 1.239 nan 8.290 nan 0.000 0.616 125 G N 0.279 109.114 108.800 0.058 0.000 2.221 125 G HA2 0.033 3.993 3.960 -0.000 0.000 0.265 125 G HA3 0.033 3.993 3.960 -0.000 0.000 0.265 125 G C 1.578 176.436 174.900 -0.071 0.000 1.041 125 G CA 1.667 46.778 45.100 0.018 0.000 0.807 125 G HN 2.633 nan 8.290 nan 0.000 0.502 126 T N -1.526 113.012 114.554 -0.026 0.000 2.821 126 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 126 T C 2.347 177.013 174.700 -0.057 0.000 1.046 126 T CA 1.587 63.677 62.100 -0.016 0.000 1.139 126 T CB -0.217 68.739 68.868 0.146 0.000 0.871 126 T HN 0.862 nan 8.240 nan 0.000 0.454 127 R N 1.699 122.139 120.500 -0.100 0.000 2.090 127 R HA -0.052 4.288 4.340 -0.000 0.000 0.228 127 R C 2.498 178.706 176.300 -0.153 0.000 1.110 127 R CA 1.804 57.815 56.100 -0.149 0.000 0.973 127 R CB -1.413 28.773 30.300 -0.191 0.000 0.869 127 R HN 0.576 nan 8.270 nan 0.000 0.440 128 T N -1.339 113.115 114.554 -0.167 0.000 2.857 128 T HA 0.147 4.497 4.350 -0.000 0.000 0.266 128 T C 2.267 176.717 174.700 -0.416 0.000 1.048 128 T CA 0.707 62.703 62.100 -0.173 0.000 1.139 128 T CB -0.149 68.697 68.868 -0.038 0.000 0.874 128 T HN 0.337 nan 8.240 nan 0.000 0.455 129 A N 1.790 124.138 122.820 -0.786 0.000 1.902 129 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 129 A C 2.703 179.977 177.584 -0.518 0.000 1.181 129 A CA 1.854 53.124 52.037 -1.278 0.000 0.623 129 A CB -1.153 17.141 19.000 -1.176 0.000 0.818 129 A HN 0.508 nan 8.150 nan 0.000 0.443 130 S N -0.425 115.099 115.700 -0.293 0.000 2.359 130 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 130 S C 1.910 176.445 174.600 -0.108 0.000 1.035 130 S CA 1.645 59.765 58.200 -0.133 0.000 1.018 130 S CB -0.477 62.709 63.200 -0.023 0.000 0.876 130 S HN 0.657 nan 8.310 nan 0.000 0.448 131 I N 1.664 122.166 120.570 -0.113 0.000 2.202 131 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 131 I C 2.102 178.185 176.117 -0.057 0.000 1.091 131 I CA 1.754 63.012 61.300 -0.070 0.000 1.368 131 I CB -1.005 36.961 38.000 -0.057 0.000 1.058 131 I HN 0.147 nan 8.210 nan 0.000 0.410 132 T N 0.507 115.016 114.554 -0.075 0.000 2.720 132 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 132 T C 1.740 176.434 174.700 -0.010 0.000 1.037 132 T CA 1.514 63.604 62.100 -0.017 0.000 1.144 132 T CB -1.047 67.874 68.868 0.089 0.000 0.864 132 T HN 0.621 nan 8.240 nan 0.000 0.444 133 G N 0.634 109.402 108.800 -0.052 0.000 2.426 133 G HA2 0.153 4.113 3.960 -0.000 0.000 0.214 133 G HA3 0.153 4.113 3.960 -0.000 0.000 0.214 133 G C 1.825 176.703 174.900 -0.036 0.000 1.156 133 G CA 0.657 45.733 45.100 -0.040 0.000 0.802 133 G HN 0.554 nan 8.290 nan 0.000 0.534 134 A N 0.633 123.430 122.820 -0.039 0.000 1.940 134 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 134 A C 2.485 180.058 177.584 -0.017 0.000 1.176 134 A CA 2.408 54.429 52.037 -0.026 0.000 0.631 134 A CB -0.916 18.068 19.000 -0.026 0.000 0.814 134 A HN 0.274 nan 8.150 nan 0.000 0.446 135 T N -0.345 114.204 114.554 -0.009 0.000 2.788 135 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 135 T C 1.860 176.563 174.700 0.005 0.000 1.044 135 T CA 1.602 63.705 62.100 0.006 0.000 1.139 135 T CB -0.387 68.501 68.868 0.033 0.000 0.867 135 T HN 0.194 nan 8.240 nan 0.000 0.454 136 V N 1.638 121.553 119.914 0.001 0.000 2.358 136 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 136 V C 2.895 178.971 176.094 -0.029 0.000 1.047 136 V CA 1.606 63.900 62.300 -0.009 0.000 1.035 136 V CB -1.219 30.595 31.823 -0.014 0.000 0.658 136 V HN 0.517 nan 8.190 nan 0.000 0.452 137 A N 0.076 122.877 122.820 -0.031 0.000 1.902 137 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 137 A C 2.171 179.745 177.584 -0.017 0.000 1.181 137 A CA 2.111 54.129 52.037 -0.033 0.000 0.623 137 A CB -0.620 18.369 19.000 -0.018 0.000 0.818 137 A HN 0.456 nan 8.150 nan 0.000 0.443 138 L N 0.061 121.278 121.223 -0.011 0.000 2.042 138 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 138 L C 2.176 179.045 176.870 -0.002 0.000 1.076 138 L CA 1.829 56.666 54.840 -0.006 0.000 0.749 138 L CB -0.544 41.508 42.059 -0.013 0.000 0.893 138 L HN 0.444 nan 8.230 nan 0.000 0.432 139 I N -0.472 120.096 120.570 -0.003 0.000 2.226 139 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 139 I C 2.060 178.180 176.117 0.005 0.000 1.100 139 I CA 1.282 62.583 61.300 0.002 0.000 1.374 139 I CB -0.548 37.454 38.000 0.003 0.000 1.057 139 I HN 0.257 nan 8.210 nan 0.000 0.413 140 D N 1.059 121.453 120.400 -0.010 0.000 2.144 140 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 140 D C 2.256 178.573 176.300 0.028 0.000 0.984 140 D CA 1.579 55.578 54.000 -0.002 0.000 0.834 140 D CB -0.128 40.628 40.800 -0.073 0.000 0.955 140 D HN 0.355 nan 8.370 nan 0.000 0.465 141 A N 0.493 123.326 122.820 0.022 0.000 1.930 141 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 141 A C 2.384 179.989 177.584 0.036 0.000 1.175 141 A CA 0.759 52.818 52.037 0.037 0.000 0.627 141 A CB -0.659 18.362 19.000 0.035 0.000 0.815 141 A HN 0.211 nan 8.150 nan 0.000 0.443 142 L N -0.866 120.373 121.223 0.026 0.000 2.093 142 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 142 L C 3.045 179.933 176.870 0.029 0.000 1.085 142 L CA 0.925 55.780 54.840 0.024 0.000 0.755 142 L CB -0.525 41.543 42.059 0.015 0.000 0.904 142 L HN 0.438 nan 8.230 nan 0.000 0.435 143 A N -0.321 122.519 122.820 0.032 0.000 1.933 143 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 143 A C 2.334 179.943 177.584 0.041 0.000 1.175 143 A CA 1.525 53.584 52.037 0.037 0.000 0.628 143 A CB -0.656 18.371 19.000 0.045 0.000 0.814 143 A HN 0.190 nan 8.150 nan 0.000 0.444 144 V N 0.106 120.049 119.914 0.048 0.000 2.307 144 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 144 V C 2.536 178.656 176.094 0.042 0.000 1.045 144 V CA 1.913 64.243 62.300 0.050 0.000 1.024 144 V CB -0.724 31.135 31.823 0.058 0.000 0.651 144 V HN 0.574 nan 8.190 nan 0.000 0.449 145 L N -0.256 120.992 121.223 0.042 0.000 2.141 145 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 145 L C 2.566 179.456 176.870 0.033 0.000 1.094 145 L CA 1.646 56.510 54.840 0.039 0.000 0.763 145 L CB -0.583 41.500 42.059 0.041 0.000 0.908 145 L HN 0.330 nan 8.230 nan 0.000 0.437 146 K N 0.968 121.386 120.400 0.030 0.000 2.025 146 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 146 K C 2.253 178.868 176.600 0.025 0.000 1.049 146 K CA 1.493 57.795 56.287 0.025 0.000 0.933 146 K CB 0.006 32.520 32.500 0.023 0.000 0.714 146 K HN 0.107 nan 8.250 nan 0.000 0.438 147 K N 0.836 121.252 120.400 0.027 0.000 2.063 147 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 147 K C 1.709 178.323 176.600 0.024 0.000 1.048 147 K CA 1.481 57.783 56.287 0.025 0.000 0.928 147 K CB -0.008 32.508 32.500 0.027 0.000 0.713 147 K HN 0.112 nan 8.250 nan 0.000 0.442 148 R N -0.351 120.166 120.500 0.027 0.000 2.323 148 R HA 0.027 4.367 4.340 -0.000 0.000 0.198 148 R C 0.736 177.051 176.300 0.025 0.000 0.988 148 R CA 0.500 56.616 56.100 0.027 0.000 1.041 148 R CB -0.047 30.271 30.300 0.031 0.000 0.926 148 R HN 0.501 nan 8.270 nan 0.000 0.476 149 G N 0.841 109.655 108.800 0.024 0.000 2.323 149 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 149 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 149 G C 0.532 175.447 174.900 0.025 0.000 1.040 149 G CA 0.360 45.473 45.100 0.022 0.000 0.942 149 G HN 0.477 nan 8.290 nan 0.000 0.506 150 A N -0.996 121.841 122.820 0.029 0.000 2.390 150 A HA 0.705 5.025 4.320 -0.000 0.000 0.232 150 A C 1.121 178.725 177.584 0.034 0.000 1.233 150 A CA 0.337 52.394 52.037 0.034 0.000 0.907 150 A CB 0.337 19.361 19.000 0.039 0.000 0.967 150 A HN 0.553 nan 8.150 nan 0.000 0.512 151 L N -1.327 119.913 121.223 0.029 0.000 2.365 151 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 151 L C -0.053 176.831 176.870 0.023 0.000 1.033 151 L CA -0.939 53.917 54.840 0.027 0.000 0.802 151 L CB 1.199 43.272 42.059 0.024 0.000 1.267 151 L HN -0.142 nan 8.230 nan 0.000 0.457 152 K N 0.840 121.252 120.400 0.021 0.000 2.961 152 K HA 0.542 4.862 4.320 -0.000 0.000 0.187 152 K C -0.232 176.376 176.600 0.013 0.000 1.110 152 K CA 0.173 56.470 56.287 0.017 0.000 0.968 152 K CB 0.726 33.237 32.500 0.018 0.000 1.287 152 K HN 0.793 nan 8.250 nan 0.000 0.578 153 G N 0.730 109.536 108.800 0.012 0.000 2.466 153 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.316 153 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.316 153 G C -1.179 173.726 174.900 0.008 0.000 1.270 153 G CA -1.150 43.955 45.100 0.008 0.000 0.982 153 G HN 0.414 nan 8.290 nan 0.000 0.506 154 N N 2.383 121.086 118.700 0.004 0.000 2.500 154 N HA 0.415 5.155 4.740 -0.000 0.000 0.236 154 N C -1.521 173.989 175.510 -0.001 0.000 1.022 154 N CA -1.323 51.729 53.050 0.003 0.000 0.935 154 N CB 1.861 40.348 38.487 0.000 0.000 1.147 154 N HN 0.398 nan 8.380 nan 0.000 0.512 155 P HA -0.083 nan 4.420 nan 0.000 0.237 155 P C 0.257 177.550 177.300 -0.011 0.000 1.178 155 P CA 0.380 63.477 63.100 -0.005 0.000 0.766 155 P CB 0.545 32.244 31.700 -0.002 0.000 0.876 156 L N 0.985 122.202 121.223 -0.009 0.000 2.515 156 L HA 0.074 4.414 4.340 -0.000 0.000 0.281 156 L C 1.430 178.289 176.870 -0.018 0.000 1.131 156 L CA -0.156 54.677 54.840 -0.013 0.000 0.905 156 L CB 0.291 42.345 42.059 -0.009 0.000 1.246 156 L HN -0.154 nan 8.230 nan 0.000 0.463 157 K N 3.652 124.040 120.400 -0.021 0.000 2.007 157 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 157 K C 0.133 176.713 176.600 -0.033 0.000 1.047 157 K CA 1.177 57.449 56.287 -0.025 0.000 0.937 157 K CB 0.172 32.657 32.500 -0.024 0.000 0.718 157 K HN 0.767 nan 8.250 nan 0.000 0.438 161 A N 2.421 125.296 122.820 0.092 0.000 2.569 161 A HA 1.127 5.447 4.320 -0.000 0.000 0.290 161 A C -0.742 176.797 177.584 -0.074 0.000 1.136 161 A CA -0.144 51.817 52.037 -0.127 0.000 0.710 161 A CB 2.149 20.806 19.000 -0.572 0.000 1.303 161 A HN 2.400 nan 8.150 nan 0.000 0.413 162 A N -0.814 121.978 122.820 -0.047 0.000 2.587 162 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 162 A C -1.346 176.272 177.584 0.057 0.000 1.087 162 A CA -0.251 51.788 52.037 0.002 0.000 0.692 162 A CB 1.405 20.403 19.000 -0.004 0.000 1.291 162 A HN 2.265 nan 8.150 nan 0.000 0.407 163 V N 0.397 120.344 119.914 0.055 0.000 3.204 163 V HA 0.783 4.903 4.120 -0.000 0.000 0.298 163 V C -0.438 175.685 176.094 0.047 0.000 1.328 163 V CA 0.275 62.627 62.300 0.087 0.000 1.035 163 V CB 2.589 34.438 31.823 0.045 0.000 1.095 163 V HN 1.934 nan 8.190 nan 0.000 0.442 164 S N 2.783 118.509 115.700 0.045 0.000 2.704 164 S HA 0.964 5.434 4.470 -0.000 0.000 0.305 164 S C -1.113 173.484 174.600 -0.004 0.000 1.107 164 S CA -0.658 57.548 58.200 0.009 0.000 0.993 164 S CB 1.971 65.174 63.200 0.007 0.000 1.110 164 S HN 1.071 nan 8.310 nan 0.000 0.534 165 V N 0.142 120.040 119.914 -0.027 0.000 2.932 165 V HA 0.861 4.981 4.120 -0.000 0.000 0.307 165 V C 0.257 176.322 176.094 -0.049 0.000 1.147 165 V CA -0.076 62.204 62.300 -0.034 0.000 0.951 165 V CB 1.978 33.777 31.823 -0.039 0.000 1.031 165 V HN 1.372 nan 8.190 nan 0.000 0.426 166 G N 2.711 111.493 108.800 -0.030 0.000 2.690 166 G HA2 0.666 4.626 3.960 -0.000 0.000 0.293 166 G HA3 0.666 4.626 3.960 -0.000 0.000 0.293 166 G C -1.592 173.319 174.900 0.018 0.000 1.399 166 G CA -0.665 44.423 45.100 -0.020 0.000 0.890 166 G HN 0.416 nan 8.290 nan 0.000 0.485 167 I N 1.478 122.062 120.570 0.023 0.000 2.291 167 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 167 I C -0.978 175.199 176.117 0.100 0.000 1.064 167 I CA -0.656 60.670 61.300 0.044 0.000 1.269 167 I CB 0.373 38.384 38.000 0.018 0.000 1.418 167 I HN 0.442 nan 8.210 nan 0.000 0.485 168 Y N 5.956 126.242 120.300 -0.023 0.000 2.331 168 Y HA 0.299 4.849 4.550 -0.000 0.000 0.334 168 Y C 0.666 176.557 175.900 -0.016 0.000 0.960 168 Y CA -0.577 57.509 58.100 -0.022 0.000 1.130 168 Y CB 1.100 39.546 38.460 -0.024 0.000 1.164 168 Y HN 0.655 nan 8.280 nan 0.000 0.458 169 Q N 4.257 123.785 119.800 -0.453 0.000 2.475 169 Q HA -0.237 4.103 4.340 -0.000 0.000 0.280 169 Q C 0.991 176.922 176.000 -0.116 0.000 1.234 169 Q CA 1.122 56.740 55.803 -0.309 0.000 0.873 169 Q CB -1.534 27.039 28.738 -0.275 0.000 1.256 169 Q HN 1.368 nan 8.270 nan 0.000 0.475 170 G N -2.056 106.696 108.800 -0.079 0.000 2.155 170 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 170 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 170 G C 0.064 174.963 174.900 -0.002 0.000 0.983 170 G CA 0.243 45.324 45.100 -0.031 0.000 0.676 170 G HN 0.457 nan 8.290 nan 0.000 0.528 171 V N 0.422 120.347 119.914 0.017 0.000 2.656 171 V HA 0.541 4.661 4.120 -0.000 0.000 0.307 171 V C -2.280 173.843 176.094 0.049 0.000 1.051 171 V CA -1.980 60.340 62.300 0.034 0.000 0.893 171 V CB 2.471 34.320 31.823 0.043 0.000 0.999 171 V HN 0.033 nan 8.190 nan 0.000 0.426 172 P HA 0.230 nan 4.420 nan 0.000 0.271 172 P C -0.769 176.545 177.300 0.023 0.000 1.233 172 P CA 0.129 63.240 63.100 0.019 0.000 0.764 172 P CB 0.661 32.363 31.700 0.004 0.000 0.825 173 V N 2.550 122.478 119.914 0.023 0.000 2.680 173 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 173 V C -0.622 175.464 176.094 -0.014 0.000 1.052 173 V CA -1.315 60.989 62.300 0.007 0.000 0.908 173 V CB 1.944 33.771 31.823 0.008 0.000 1.001 173 V HN 0.229 nan 8.190 nan 0.000 0.431 174 L N 3.589 124.799 121.223 -0.023 0.000 2.292 174 L HA 0.694 5.034 4.340 -0.000 0.000 0.284 174 L C 0.073 176.921 176.870 -0.036 0.000 1.065 174 L CA 0.847 55.670 54.840 -0.028 0.000 0.806 174 L CB 0.573 42.613 42.059 -0.031 0.000 1.175 174 L HN 1.127 nan 8.230 nan 0.000 0.431 175 D N 3.477 123.866 120.400 -0.019 0.000 3.437 175 D HA -0.206 4.434 4.640 -0.000 0.000 0.243 175 D C -1.029 175.268 176.300 -0.005 0.000 1.104 175 D CA 0.721 54.722 54.000 0.002 0.000 1.009 175 D CB -0.624 40.152 40.800 -0.040 0.000 0.937 175 D HN 0.534 nan 8.370 nan 0.000 0.417 176 L N 2.071 123.293 121.223 -0.002 0.000 2.453 176 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 176 L C 1.360 178.229 176.870 -0.001 0.000 1.182 176 L CA -0.320 54.503 54.840 -0.029 0.000 0.858 176 L CB 0.385 42.426 42.059 -0.031 0.000 1.120 176 L HN 0.380 nan 8.230 nan 0.000 0.474 177 D N 0.731 121.113 120.400 -0.031 0.000 2.506 177 D HA -0.004 4.636 4.640 -0.000 0.000 0.272 177 D C 0.759 177.087 176.300 0.046 0.000 1.214 177 D CA -0.447 53.567 54.000 0.023 0.000 1.067 177 D CB 0.354 41.157 40.800 0.005 0.000 1.117 177 D HN 0.428 nan 8.370 nan 0.000 0.578 178 Y N -0.243 120.045 120.300 -0.019 0.000 2.128 178 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 178 Y C 1.940 177.833 175.900 -0.012 0.000 1.154 178 Y CA 1.614 59.709 58.100 -0.009 0.000 1.149 178 Y CB -0.417 38.043 38.460 0.001 0.000 0.976 178 Y HN 0.351 nan 8.280 nan 0.000 0.505 179 L N -0.151 121.009 121.223 -0.104 0.000 2.017 179 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 179 L C 2.379 179.142 176.870 -0.178 0.000 1.073 179 L CA 1.967 56.706 54.840 -0.167 0.000 0.745 179 L CB -0.559 41.467 42.059 -0.055 0.000 0.894 179 L HN 0.272 nan 8.230 nan 0.000 0.432 180 E N -0.257 119.813 120.200 -0.217 0.000 2.077 180 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 180 E C 1.711 178.259 176.600 -0.086 0.000 0.989 180 E CA 1.473 57.720 56.400 -0.254 0.000 0.800 180 E CB -0.144 29.319 29.700 -0.396 0.000 0.746 180 E HN 0.427 nan 8.360 nan 0.000 0.452 181 D N 0.234 120.561 120.400 -0.121 0.000 2.144 181 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 181 D C 1.827 178.048 176.300 -0.131 0.000 0.984 181 D CA 1.104 55.049 54.000 -0.092 0.000 0.834 181 D CB 0.087 40.850 40.800 -0.063 0.000 0.955 181 D HN -0.083 nan 8.370 nan 0.000 0.465 182 S N -0.616 114.922 115.700 -0.270 0.000 2.383 182 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 182 S C 1.963 176.502 174.600 -0.102 0.000 1.026 182 S CA 0.948 58.987 58.200 -0.270 0.000 0.981 182 S CB -0.152 62.758 63.200 -0.482 0.000 0.818 182 S HN 0.456 nan 8.310 nan 0.000 0.472 183 A N 1.219 124.024 122.820 -0.026 0.000 1.935 183 A HA 0.576 4.896 4.320 -0.000 0.000 0.214 183 A C 1.221 178.836 177.584 0.052 0.000 1.178 183 A CA 0.544 52.611 52.037 0.049 0.000 0.640 183 A CB -0.548 18.564 19.000 0.186 0.000 0.825 183 A HN 0.463 nan 8.150 nan 0.000 0.447 184 A N 0.343 123.213 122.820 0.082 0.000 2.488 184 A HA 0.377 4.697 4.320 -0.000 0.000 0.249 184 A C 0.552 178.149 177.584 0.022 0.000 1.083 184 A CA -0.007 52.068 52.037 0.063 0.000 0.768 184 A CB 0.041 19.087 19.000 0.075 0.000 1.017 184 A HN 0.511 nan 8.150 nan 0.000 0.496 185 E N 0.761 120.972 120.200 0.019 0.000 2.452 185 E HA 0.043 4.393 4.350 -0.000 0.000 0.197 185 E C -0.426 176.194 176.600 0.032 0.000 1.022 185 E CA 0.484 56.896 56.400 0.020 0.000 0.890 185 E CB 0.490 30.202 29.700 0.019 0.000 0.918 185 E HN 0.648 nan 8.360 nan 0.000 0.496 186 T N 2.059 116.626 114.554 0.023 0.000 2.840 186 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 186 T C -0.925 173.741 174.700 -0.056 0.000 0.991 186 T CA -0.904 61.199 62.100 0.005 0.000 0.964 186 T CB 1.349 70.234 68.868 0.029 0.000 0.954 186 T HN 0.106 nan 8.240 nan 0.000 0.438 187 D N 2.309 122.649 120.400 -0.100 0.000 2.579 187 D HA 0.643 5.282 4.640 -0.000 0.000 0.257 187 D C -1.431 174.762 176.300 -0.179 0.000 1.176 187 D CA -0.818 53.115 54.000 -0.112 0.000 0.914 187 D CB 2.180 42.945 40.800 -0.058 0.000 1.431 187 D HN 0.421 nan 8.370 nan 0.000 0.454 188 L N 0.405 121.541 121.223 -0.145 0.000 2.493 188 L HA 0.479 4.819 4.340 -0.000 0.000 0.265 188 L C -1.945 174.873 176.870 -0.087 0.000 0.954 188 L CA -0.323 54.425 54.840 -0.155 0.000 0.844 188 L CB 1.891 43.832 42.059 -0.197 0.000 1.302 188 L HN 0.376 nan 8.230 nan 0.000 0.405 189 N N 3.203 121.859 118.700 -0.072 0.000 2.372 189 N HA 0.661 5.401 4.740 -0.000 0.000 0.291 189 N C -1.594 173.898 175.510 -0.030 0.000 1.024 189 N CA -0.241 52.785 53.050 -0.040 0.000 0.873 189 N CB 2.799 41.261 38.487 -0.041 0.000 1.206 189 N HN 0.475 nan 8.380 nan 0.000 0.486 190 V N 2.684 122.604 119.914 0.010 0.000 2.789 190 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 190 V C -0.799 175.352 176.094 0.095 0.000 1.073 190 V CA -0.397 61.941 62.300 0.063 0.000 0.921 190 V CB 1.991 33.892 31.823 0.130 0.000 1.009 190 V HN 0.318 nan 8.190 nan 0.000 0.426 194 D N 0.791 120.820 120.400 -0.619 0.000 2.104 194 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 194 D C 2.264 178.300 176.300 -0.440 0.000 0.994 194 D CA 1.817 55.310 54.000 -0.843 0.000 0.830 194 D CB -0.577 39.904 40.800 -0.532 0.000 0.959 194 D HN 0.809 nan 8.370 nan 0.000 0.452 195 A N 0.227 122.887 122.820 -0.267 0.000 2.259 195 A HA 0.179 4.499 4.320 -0.000 0.000 0.212 195 A C 1.769 179.256 177.584 -0.161 0.000 1.178 195 A CA 1.501 53.433 52.037 -0.175 0.000 0.734 195 A CB -0.545 18.381 19.000 -0.124 0.000 0.774 195 A HN 0.364 nan 8.150 nan 0.000 0.481 196 G N -2.362 106.327 108.800 -0.186 0.000 2.137 196 G HA2 0.019 3.979 3.960 -0.000 0.000 0.237 196 G HA3 0.019 3.979 3.960 -0.000 0.000 0.237 196 G C 0.515 175.251 174.900 -0.274 0.000 1.002 196 G CA 0.255 45.241 45.100 -0.191 0.000 0.702 196 G HN 1.434 nan 8.290 nan 0.000 0.515 197 G N -0.710 107.968 108.800 -0.203 0.000 2.389 197 G HA2 0.644 4.604 3.960 -0.000 0.000 0.317 197 G HA3 0.644 4.604 3.960 -0.000 0.000 0.317 197 G C -0.368 174.437 174.900 -0.157 0.000 1.137 197 G CA -0.919 44.077 45.100 -0.174 0.000 0.870 197 G HN 0.198 nan 8.290 nan 0.000 0.496 198 F N 0.997 120.965 119.950 0.031 0.000 2.396 198 F HA 0.331 4.858 4.527 -0.000 0.000 0.343 198 F C 1.496 177.310 175.800 0.025 0.000 1.104 198 F CA -0.863 57.157 58.000 0.032 0.000 1.161 198 F CB 1.750 40.765 39.000 0.025 0.000 1.146 198 F HN 0.472 nan 8.300 nan 0.000 0.522 199 I N -1.347 119.364 120.570 0.235 0.000 4.312 199 I HA 0.427 4.597 4.170 -0.000 0.000 0.324 199 I C -0.385 175.794 176.117 0.103 0.000 1.298 199 I CA 0.222 61.599 61.300 0.128 0.000 1.231 199 I CB 0.905 38.955 38.000 0.082 0.000 1.152 199 I HN 0.474 nan 8.210 nan 0.000 0.421 200 E N 0.729 121.003 120.200 0.124 0.000 2.321 200 E HA 0.616 4.966 4.350 -0.000 0.000 0.281 200 E C -1.802 174.803 176.600 0.008 0.000 0.910 200 E CA -0.514 55.916 56.400 0.050 0.000 0.770 200 E CB 2.526 32.245 29.700 0.032 0.000 1.225 200 E HN 0.039 nan 8.360 nan 0.000 0.417 201 V N 4.382 124.254 119.914 -0.069 0.000 2.612 201 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 201 V C -1.037 175.000 176.094 -0.095 0.000 1.059 201 V CA -0.656 61.554 62.300 -0.151 0.000 0.886 201 V CB 1.781 33.408 31.823 -0.326 0.000 1.007 201 V HN 0.715 nan 8.190 nan 0.000 0.426 202 Q N 2.967 122.717 119.800 -0.083 0.000 2.294 202 Q HA 0.684 5.024 4.340 -0.000 0.000 0.264 202 Q C -0.456 175.499 176.000 -0.076 0.000 0.992 202 Q CA -0.382 55.389 55.803 -0.054 0.000 0.747 202 Q CB 1.968 30.684 28.738 -0.037 0.000 1.262 202 Q HN 0.926 nan 8.270 nan 0.000 0.452 203 G N 1.656 110.423 108.800 -0.056 0.000 2.461 203 G HA2 0.644 4.604 3.960 -0.000 0.000 0.323 203 G HA3 0.644 4.604 3.960 -0.000 0.000 0.323 203 G C -0.790 174.143 174.900 0.055 0.000 1.229 203 G CA -0.459 44.547 45.100 -0.158 0.000 0.941 203 G HN 0.530 nan 8.290 nan 0.000 0.477 204 T N -1.354 113.216 114.554 0.026 0.000 2.886 204 T HA 0.766 5.116 4.350 -0.000 0.000 0.292 204 T C -0.508 174.306 174.700 0.190 0.000 1.012 204 T CA -0.643 61.551 62.100 0.158 0.000 0.982 204 T CB 2.082 70.989 68.868 0.066 0.000 1.018 204 T HN 1.355 nan 8.240 nan 0.000 0.451 205 A N 2.100 125.076 122.820 0.260 0.000 2.335 205 A HA 0.662 4.982 4.320 -0.000 0.000 0.304 205 A C 0.495 178.140 177.584 0.102 0.000 1.118 205 A CA -0.813 51.351 52.037 0.211 0.000 0.757 205 A CB 1.074 20.267 19.000 0.321 0.000 1.188 205 A HN 0.949 nan 8.150 nan 0.000 0.460 206 E N 1.890 122.130 120.200 0.068 0.000 2.276 206 E HA 0.117 4.467 4.350 -0.000 0.000 0.193 206 E C 1.330 177.947 176.600 0.028 0.000 0.983 206 E CA 0.854 57.277 56.400 0.039 0.000 0.861 206 E CB 0.469 30.186 29.700 0.028 0.000 0.817 206 E HN 0.769 nan 8.360 nan 0.000 0.485 207 G N 1.163 109.983 108.800 0.033 0.000 3.069 207 G HA2 0.480 4.440 3.960 -0.000 0.000 0.205 207 G HA3 0.480 4.440 3.960 -0.000 0.000 0.205 207 G C -0.373 174.540 174.900 0.022 0.000 1.771 207 G CA -0.027 45.085 45.100 0.020 0.000 0.739 207 G HN 0.217 nan 8.290 nan 0.000 0.784 208 A N 1.508 124.343 122.820 0.024 0.000 2.522 208 A HA 0.546 4.865 4.320 -0.000 0.000 0.256 208 A C -2.170 175.439 177.584 0.041 0.000 1.086 208 A CA -0.452 51.599 52.037 0.022 0.000 0.763 208 A CB -0.492 18.522 19.000 0.023 0.000 1.024 208 A HN 0.265 nan 8.150 nan 0.000 0.502 209 P HA 0.268 nan 4.420 nan 0.000 0.271 209 P C -0.476 176.814 177.300 -0.017 0.000 1.218 209 P CA 0.042 63.106 63.100 -0.060 0.000 0.780 209 P CB 0.281 31.897 31.700 -0.139 0.000 0.901 210 F N 0.723 120.666 119.950 -0.011 0.000 2.410 210 F HA 0.506 5.033 4.527 -0.000 0.000 0.348 210 F C 0.596 176.389 175.800 -0.011 0.000 1.106 210 F CA -0.940 57.053 58.000 -0.010 0.000 1.163 210 F CB 0.487 39.480 39.000 -0.011 0.000 1.129 210 F HN 0.066 nan 8.300 nan 0.000 0.516 211 R N 3.564 124.126 120.500 0.104 0.000 2.546 211 R HA 0.275 4.615 4.340 -0.000 0.000 0.266 211 R C -1.713 174.649 176.300 0.104 0.000 1.086 211 R CA -1.538 54.581 56.100 0.032 0.000 1.160 211 R CB 0.186 30.499 30.300 0.021 0.000 1.138 211 R HN 0.355 nan 8.270 nan 0.000 0.567 212 P HA -0.301 nan 4.420 nan 0.000 0.216 212 P C 0.997 178.345 177.300 0.079 0.000 1.167 212 P CA 2.160 65.300 63.100 0.067 0.000 0.914 212 P CB 0.027 31.745 31.700 0.031 0.000 0.793 213 A N -0.659 122.196 122.820 0.059 0.000 1.908 213 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 213 A C 2.319 179.940 177.584 0.062 0.000 1.181 213 A CA 2.042 54.110 52.037 0.051 0.000 0.627 213 A CB -1.362 17.661 19.000 0.038 0.000 0.818 213 A HN 0.221 nan 8.150 nan 0.000 0.445 214 E N -0.763 119.487 120.200 0.085 0.000 2.038 214 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 214 E C 1.937 178.580 176.600 0.071 0.000 1.000 214 E CA 1.432 57.885 56.400 0.089 0.000 0.803 214 E CB -0.208 29.578 29.700 0.143 0.000 0.750 214 E HN 0.478 nan 8.360 nan 0.000 0.448 215 L N 1.687 122.993 121.223 0.139 0.000 2.017 215 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 215 L C 1.735 178.617 176.870 0.019 0.000 1.073 215 L CA 1.785 56.663 54.840 0.063 0.000 0.745 215 L CB -0.682 41.510 42.059 0.221 0.000 0.894 215 L HN 0.121 nan 8.230 nan 0.000 0.432 216 N N 0.451 119.180 118.700 0.049 0.000 2.149 216 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 216 N C 1.035 176.567 175.510 0.037 0.000 1.019 216 N CA 1.029 54.105 53.050 0.043 0.000 0.857 216 N CB -0.512 38.004 38.487 0.049 0.000 0.997 216 N HN 0.532 nan 8.380 nan 0.000 0.426 220 E N 0.817 121.069 120.200 0.088 0.000 2.106 220 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 220 E C 1.845 178.478 176.600 0.054 0.000 0.984 220 E CA 1.462 57.908 56.400 0.076 0.000 0.806 220 E CB 0.179 29.911 29.700 0.054 0.000 0.750 220 E HN 0.237 nan 8.360 nan 0.000 0.458 221 L N 1.084 122.330 121.223 0.038 0.000 2.056 221 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 221 L C 2.212 179.097 176.870 0.025 0.000 1.078 221 L CA 1.870 56.723 54.840 0.022 0.000 0.749 221 L CB -0.608 41.457 42.059 0.009 0.000 0.901 221 L HN 0.033 nan 8.230 nan 0.000 0.433 222 A N -0.989 121.857 122.820 0.043 0.000 1.877 222 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 222 A C 2.138 179.757 177.584 0.058 0.000 1.186 222 A CA 1.840 53.908 52.037 0.052 0.000 0.620 222 A CB -0.621 18.431 19.000 0.087 0.000 0.822 222 A HN 0.653 nan 8.150 nan 0.000 0.443 223 Q N -0.819 119.033 119.800 0.086 0.000 2.061 223 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 223 Q C 2.354 178.373 176.000 0.032 0.000 0.984 223 Q CA 1.782 57.616 55.803 0.052 0.000 0.846 223 Q CB -0.317 28.444 28.738 0.037 0.000 0.902 223 Q HN 0.869 nan 8.270 nan 0.000 0.421 224 Q N 0.654 120.470 119.800 0.026 0.000 2.045 224 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 224 Q C 0.945 176.943 176.000 -0.002 0.000 0.991 224 Q CA 1.404 57.214 55.803 0.012 0.000 0.851 224 Q CB -0.327 28.415 28.738 0.008 0.000 0.911 224 Q HN 0.324 nan 8.270 nan 0.000 0.418 228 E N 1.565 121.750 120.200 -0.024 0.000 2.106 228 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 228 E C 1.916 178.466 176.600 -0.083 0.000 0.984 228 E CA 0.782 57.152 56.400 -0.049 0.000 0.806 228 E CB 0.140 29.791 29.700 -0.082 0.000 0.750 228 E HN 0.212 nan 8.360 nan 0.000 0.458 229 L N -0.184 120.936 121.223 -0.171 0.000 2.056 229 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 229 L C 2.267 179.039 176.870 -0.163 0.000 1.078 229 L CA 0.919 55.625 54.840 -0.223 0.000 0.749 229 L CB -0.459 41.398 42.059 -0.337 0.000 0.901 229 L HN 0.176 nan 8.230 nan 0.000 0.433 230 F N 0.398 120.343 119.950 -0.007 0.000 2.171 230 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 230 F C 2.627 178.421 175.800 -0.011 0.000 1.090 230 F CA 1.436 59.431 58.000 -0.008 0.000 1.293 230 F CB -0.612 38.379 39.000 -0.016 0.000 1.013 230 F HN 0.183 nan 8.300 nan 0.000 0.486 231 E N 0.742 121.034 120.200 0.153 0.000 2.051 231 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 231 E C 2.217 178.844 176.600 0.045 0.000 0.991 231 E CA 1.297 57.744 56.400 0.079 0.000 0.799 231 E CB -0.271 29.455 29.700 0.044 0.000 0.748 231 E HN 0.393 nan 8.360 nan 0.000 0.449 232 L N 0.559 121.792 121.223 0.017 0.000 2.046 232 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 232 L C 2.803 179.688 176.870 0.024 0.000 1.077 232 L CA 1.432 56.274 54.840 0.004 0.000 0.747 232 L CB -0.468 41.575 42.059 -0.028 0.000 0.896 232 L HN 0.218 nan 8.230 nan 0.000 0.432 233 Q N -0.260 119.566 119.800 0.044 0.000 2.050 233 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 233 Q C 2.406 178.438 176.000 0.054 0.000 0.980 233 Q CA 1.415 57.252 55.803 0.057 0.000 0.840 233 Q CB -0.138 28.658 28.738 0.096 0.000 0.898 233 Q HN 0.484 nan 8.270 nan 0.000 0.424 234 R N 0.360 120.899 120.500 0.065 0.000 2.066 234 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 234 R C 2.360 178.680 176.300 0.032 0.000 1.131 234 R CA 1.124 57.252 56.100 0.047 0.000 0.955 234 R CB -0.492 29.835 30.300 0.046 0.000 0.851 234 R HN 0.203 nan 8.270 nan 0.000 0.432 235 A N 1.619 124.456 122.820 0.029 0.000 1.908 235 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 235 A C 2.419 180.016 177.584 0.021 0.000 1.181 235 A CA 1.870 53.920 52.037 0.021 0.000 0.627 235 A CB -0.636 18.374 19.000 0.016 0.000 0.818 235 A HN 0.415 nan 8.150 nan 0.000 0.445 236 A N -0.579 122.253 122.820 0.021 0.000 1.930 236 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 236 A C 2.089 179.684 177.584 0.019 0.000 1.175 236 A CA 1.411 53.459 52.037 0.018 0.000 0.627 236 A CB -0.507 18.500 19.000 0.012 0.000 0.815 236 A HN 0.468 nan 8.150 nan 0.000 0.443 237 L N -1.181 120.054 121.223 0.020 0.000 2.395 237 L HA -0.024 4.316 4.340 -0.000 0.000 0.218 237 L C 2.509 179.396 176.870 0.029 0.000 1.130 237 L CA 0.710 55.562 54.840 0.020 0.000 0.826 237 L CB -0.138 41.933 42.059 0.019 0.000 0.941 237 L HN 0.418 nan 8.230 nan 0.000 0.451 238 A N -1.201 121.635 122.820 0.027 0.000 2.308 238 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 238 A C 0.906 178.508 177.584 0.030 0.000 1.216 238 A CA -0.042 52.010 52.037 0.027 0.000 0.864 238 A CB -0.030 18.983 19.000 0.021 0.000 0.902 238 A HN 0.246 nan 8.150 nan 0.000 0.499 239 E N 0.000 120.221 120.200 0.035 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 56.423 56.400 0.038 0.000 0.976 239 E CB 0.000 29.722 29.700 0.037 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440