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 3pu9_1_B DATA FIRST_RESID 5 DATA SEQUENCE PVTIELAVAK THKFGTRESG DTVELVERPG GGFSAVLVDG QGSGAGAKRL DATA SEQUENCE SLLVAGAAVR LLNEGVRDGA AARAAHDFLY AXRDGKVSAA LDILSVDLAS DATA SEQUENCE RSVLVTRNSE VPXLLGRNGE FEQISESGGR IGIYRHTRPR VLEFPAEPGL DATA SEQUENCE TVILVSDGII GAGGRRGQPL EFLATGGRVA GPETPAQAIA DELLEAALVA DATA SEQUENCE DDGRAGDDXT VVVLRLRNVE EVEPIRRXAL TVPLG 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.308 177.300 0.013 0.000 1.155 5 P CA 0.000 63.108 63.100 0.014 0.000 0.800 5 P CB 0.000 31.708 31.700 0.013 0.000 0.726 6 V N -2.008 117.917 119.914 0.018 0.000 2.680 6 V HA 0.871 4.992 4.120 0.001 0.000 0.309 6 V C -0.312 175.792 176.094 0.017 0.000 1.052 6 V CA -0.327 61.983 62.300 0.016 0.000 0.908 6 V CB 1.978 33.813 31.823 0.020 0.000 1.001 6 V HN 0.611 nan 8.190 nan 0.000 0.431 7 T N 5.857 120.417 114.554 0.009 0.000 2.795 7 T HA 0.641 4.992 4.350 0.001 0.000 0.282 7 T C -0.077 174.621 174.700 -0.003 0.000 0.980 7 T CA -0.042 62.058 62.100 0.001 0.000 1.012 7 T CB 0.831 69.696 68.868 -0.005 0.000 0.936 7 T HN 0.643 nan 8.240 nan 0.000 0.457 8 I N 3.405 123.968 120.570 -0.012 0.000 2.315 8 I HA 0.281 4.452 4.170 0.001 0.000 0.291 8 I C 0.496 176.584 176.117 -0.049 0.000 1.006 8 I CA -0.420 60.868 61.300 -0.020 0.000 1.265 8 I CB 0.897 38.888 38.000 -0.016 0.000 1.387 8 I HN 0.515 nan 8.210 nan 0.000 0.475 9 E N 6.417 126.597 120.200 -0.034 0.000 2.133 9 E HA 0.512 4.863 4.350 0.001 0.000 0.274 9 E C -1.199 175.382 176.600 -0.031 0.000 0.930 9 E CA -0.818 55.559 56.400 -0.039 0.000 0.770 9 E CB 2.635 32.322 29.700 -0.021 0.000 1.104 9 E HN 0.303 nan 8.360 nan 0.000 0.403 10 L N 2.632 123.829 121.223 -0.044 0.000 2.365 10 L HA 0.783 5.124 4.340 0.001 0.000 0.273 10 L C -1.380 175.479 176.870 -0.019 0.000 1.000 10 L CA -0.370 54.455 54.840 -0.024 0.000 0.819 10 L CB 1.652 43.693 42.059 -0.031 0.000 1.284 10 L HN 0.652 nan 8.230 nan 0.000 0.418 11 A N 3.821 126.641 122.820 -0.001 0.000 2.556 11 A HA 0.915 5.236 4.320 0.001 0.000 0.294 11 A C -1.804 175.788 177.584 0.013 0.000 1.091 11 A CA -0.579 51.459 52.037 0.001 0.000 0.704 11 A CB 2.000 21.001 19.000 0.001 0.000 1.300 11 A HN 0.520 nan 8.150 nan 0.000 0.406 12 V N -0.100 119.821 119.914 0.013 0.000 2.808 12 V HA 0.807 4.928 4.120 0.001 0.000 0.308 12 V C -0.124 175.980 176.094 0.016 0.000 1.099 12 V CA -0.104 62.207 62.300 0.019 0.000 0.920 12 V CB 1.748 33.583 31.823 0.021 0.000 1.014 12 V HN 1.698 nan 8.190 nan 0.000 0.425 13 A N 4.644 127.475 122.820 0.018 0.000 2.374 13 A HA 0.957 5.278 4.320 0.001 0.000 0.305 13 A C -0.743 176.850 177.584 0.015 0.000 1.053 13 A CA -0.680 51.365 52.037 0.013 0.000 0.726 13 A CB 1.589 20.595 19.000 0.009 0.000 1.229 13 A HN 0.926 nan 8.150 nan 0.000 0.431 14 K N 0.362 120.770 120.400 0.013 0.000 2.551 14 K HA 0.845 5.166 4.320 0.001 0.000 0.269 14 K C -1.173 175.432 176.600 0.007 0.000 0.949 14 K CA -0.549 55.748 56.287 0.016 0.000 0.849 14 K CB 2.129 34.646 32.500 0.028 0.000 1.411 14 K HN 0.531 nan 8.250 nan 0.000 0.432 15 T N 0.231 114.786 114.554 0.002 0.000 2.816 15 T HA 0.423 4.774 4.350 0.001 0.000 0.299 15 T C -1.712 172.998 174.700 0.017 0.000 1.230 15 T CA -0.646 61.431 62.100 -0.040 0.000 1.007 15 T CB 0.955 69.760 68.868 -0.105 0.000 1.289 15 T HN 0.860 nan 8.240 nan 0.000 0.508 16 H N 0.094 119.183 119.070 0.031 0.000 2.525 16 H HA 0.665 5.222 4.556 0.001 0.000 0.340 16 H C 0.111 175.469 175.328 0.049 0.000 1.168 16 H CA -1.036 55.029 56.048 0.029 0.000 1.247 16 H CB 0.631 30.400 29.762 0.013 0.000 1.568 16 H HN 0.561 nan 8.280 nan 0.000 0.536 17 K N 1.779 122.313 120.400 0.224 0.000 2.511 17 K HA -0.039 4.282 4.320 0.001 0.000 0.280 17 K C -0.759 175.985 176.600 0.240 0.000 1.008 17 K CA -0.217 56.177 56.287 0.179 0.000 1.050 17 K CB 0.100 32.674 32.500 0.123 0.000 0.889 17 K HN 0.552 nan 8.250 nan 0.000 0.484 18 F N 3.806 123.797 119.950 0.068 0.000 2.602 18 F HA 0.135 4.662 4.527 0.000 0.000 0.385 18 F C 1.337 177.179 175.800 0.069 0.000 1.063 18 F CA 2.006 60.044 58.000 0.062 0.000 1.233 18 F CB 0.407 39.420 39.000 0.022 0.000 1.067 18 F HN 0.869 nan 8.300 nan 0.000 0.564 19 G N 2.700 111.224 108.800 -0.460 0.000 2.218 19 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 19 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 19 G C 0.210 175.023 174.900 -0.146 0.000 0.994 19 G CA 0.085 45.010 45.100 -0.293 0.000 0.637 19 G HN 1.072 nan 8.290 nan 0.000 0.505 20 T N -2.155 112.354 114.554 -0.074 0.000 2.937 20 T HA 0.702 5.053 4.350 0.001 0.000 0.283 20 T C 1.029 175.591 174.700 -0.229 0.000 1.012 20 T CA 0.106 62.141 62.100 -0.108 0.000 0.997 20 T CB 1.766 70.585 68.868 -0.083 0.000 1.136 20 T HN 0.734 nan 8.240 nan 0.000 0.551 21 R N -0.202 120.098 120.500 -0.333 0.000 2.476 21 R HA 0.400 4.741 4.340 0.001 0.000 0.276 21 R C 0.183 176.114 176.300 -0.616 0.000 0.941 21 R CA -0.553 55.295 56.100 -0.421 0.000 1.088 21 R CB 0.203 30.389 30.300 -0.189 0.000 1.216 21 R HN 0.845 nan 8.270 nan 0.000 0.533 22 E N 0.046 119.878 120.200 -0.613 0.000 2.423 22 E HA 0.240 4.591 4.350 0.001 0.000 0.280 22 E C -1.610 174.860 176.600 -0.217 0.000 1.030 22 E CA -1.010 55.143 56.400 -0.413 0.000 0.812 22 E CB 1.303 30.898 29.700 -0.176 0.000 1.313 22 E HN -0.063 nan 8.360 nan 0.000 0.456 23 S N -0.565 115.114 115.700 -0.035 0.000 2.554 23 S HA 0.476 4.947 4.470 0.001 0.000 0.278 23 S C 0.747 175.360 174.600 0.021 0.000 1.242 23 S CA 0.164 58.394 58.200 0.049 0.000 1.051 23 S CB 0.857 64.118 63.200 0.101 0.000 0.986 23 S HN 0.643 nan 8.310 nan 0.000 0.502 24 G N 2.523 111.338 108.800 0.025 0.000 3.026 24 G HA2 0.123 4.084 3.960 0.001 0.000 0.208 24 G HA3 0.123 4.084 3.960 0.001 0.000 0.208 24 G C -0.338 174.580 174.900 0.031 0.000 1.169 24 G CA -0.205 44.909 45.100 0.023 0.000 0.788 24 G HN 0.656 nan 8.290 nan 0.000 0.533 25 D N 0.696 121.119 120.400 0.037 0.000 2.225 25 D HA 0.437 5.078 4.640 0.001 0.000 0.248 25 D C -0.250 176.072 176.300 0.036 0.000 1.096 25 D CA 0.350 54.372 54.000 0.037 0.000 0.863 25 D CB 1.676 42.498 40.800 0.037 0.000 1.156 25 D HN -0.179 nan 8.370 nan 0.000 0.450 26 T N 1.132 115.706 114.554 0.034 0.000 2.824 26 T HA 0.470 4.821 4.350 0.001 0.000 0.282 26 T C -0.399 174.320 174.700 0.032 0.000 0.993 26 T CA -0.607 61.511 62.100 0.031 0.000 0.967 26 T CB 1.531 70.415 68.868 0.027 0.000 0.960 26 T HN -0.024 nan 8.240 nan 0.000 0.441 27 V N 3.956 123.889 119.914 0.031 0.000 2.407 27 V HA 0.467 4.588 4.120 0.001 0.000 0.291 27 V C -0.428 175.684 176.094 0.031 0.000 1.018 27 V CA -0.846 61.473 62.300 0.033 0.000 0.842 27 V CB 1.654 33.497 31.823 0.034 0.000 0.996 27 V HN 0.748 nan 8.190 nan 0.000 0.426 28 E N 3.860 124.079 120.200 0.031 0.000 2.195 28 E HA 0.619 4.970 4.350 0.001 0.000 0.271 28 E C -1.279 175.347 176.600 0.043 0.000 0.923 28 E CA -0.862 55.557 56.400 0.031 0.000 0.790 28 E CB 2.799 32.511 29.700 0.021 0.000 1.155 28 E HN 0.283 nan 8.360 nan 0.000 0.402 29 L N 1.642 122.896 121.223 0.052 0.000 2.329 29 L HA 0.503 4.844 4.340 0.001 0.000 0.279 29 L C -0.416 176.510 176.870 0.093 0.000 1.014 29 L CA -0.937 53.951 54.840 0.080 0.000 0.814 29 L CB 1.698 43.803 42.059 0.077 0.000 1.257 29 L HN 0.264 nan 8.230 nan 0.000 0.424 30 V N 3.156 123.141 119.914 0.118 0.000 2.808 30 V HA 0.451 4.572 4.120 0.001 0.000 0.308 30 V C -0.544 175.598 176.094 0.081 0.000 1.099 30 V CA -0.601 61.750 62.300 0.084 0.000 0.920 30 V CB 2.107 33.949 31.823 0.032 0.000 1.014 30 V HN 0.885 nan 8.190 nan 0.000 0.425 31 E N 5.669 125.878 120.200 0.014 0.000 2.316 31 E HA 0.352 4.703 4.350 0.001 0.000 0.275 31 E C -0.197 176.252 176.600 -0.252 0.000 1.029 31 E CA -0.508 55.741 56.400 -0.252 0.000 0.871 31 E CB 0.716 30.297 29.700 -0.199 0.000 1.022 31 E HN 0.634 nan 8.360 nan 0.000 0.418 32 R N 5.153 125.437 120.500 -0.361 0.000 2.438 32 R HA 0.117 4.458 4.340 0.001 0.000 0.287 32 R C -1.513 174.670 176.300 -0.195 0.000 1.077 32 R CA -1.378 54.593 56.100 -0.216 0.000 1.034 32 R CB 0.583 30.769 30.300 -0.189 0.000 0.993 32 R HN 0.532 nan 8.270 nan 0.000 0.459 33 P HA -0.078 nan 4.420 nan 0.000 0.225 33 P C 0.916 178.167 177.300 -0.082 0.000 1.156 33 P CA 0.973 64.018 63.100 -0.092 0.000 0.787 33 P CB 0.255 31.918 31.700 -0.060 0.000 0.802 34 G N -0.542 108.211 108.800 -0.079 0.000 2.848 34 G HA2 0.335 4.296 3.960 0.001 0.000 0.208 34 G HA3 0.335 4.296 3.960 0.001 0.000 0.208 34 G C 0.610 175.466 174.900 -0.073 0.000 1.152 34 G CA 0.425 45.488 45.100 -0.062 0.000 0.789 34 G HN 0.619 nan 8.290 nan 0.000 0.531 35 G N -1.803 106.923 108.800 -0.124 0.000 3.069 35 G HA2 0.520 4.481 3.960 0.001 0.000 0.686 35 G HA3 0.520 4.481 3.960 0.001 0.000 0.686 35 G C 0.331 175.130 174.900 -0.168 0.000 1.161 35 G CA -0.058 44.960 45.100 -0.138 0.000 0.804 35 G HN 2.055 nan 8.290 nan 0.000 0.608 36 G N -0.042 108.590 108.800 -0.281 0.000 2.582 36 G HA2 0.492 4.453 3.960 0.001 0.000 0.222 36 G HA3 0.492 4.453 3.960 0.001 0.000 0.222 36 G C -0.590 173.861 174.900 -0.748 0.000 1.311 36 G CA 0.184 45.173 45.100 -0.184 0.000 0.915 36 G HN 1.907 nan 8.290 nan 0.000 0.528 37 F N -0.407 119.553 119.950 0.016 0.000 2.668 37 F HA 0.774 5.301 4.527 0.002 0.000 0.309 37 F C 0.342 176.154 175.800 0.019 0.000 1.117 37 F CA -0.483 57.526 58.000 0.016 0.000 0.951 37 F CB 2.307 41.316 39.000 0.015 0.000 1.323 37 F HN 0.622 nan 8.300 nan 0.000 0.451 38 S N 0.357 116.169 115.700 0.187 0.000 2.548 38 S HA 0.877 5.348 4.470 0.001 0.000 0.286 38 S C -1.155 173.516 174.600 0.118 0.000 1.098 38 S CA -0.789 57.484 58.200 0.121 0.000 0.930 38 S CB 2.009 65.248 63.200 0.065 0.000 1.070 38 S HN 0.804 nan 8.310 nan 0.000 0.480 39 A N 1.942 124.818 122.820 0.092 0.000 2.303 39 A HA 0.751 5.072 4.320 0.001 0.000 0.320 39 A C -0.823 176.797 177.584 0.060 0.000 1.192 39 A CA -0.609 51.472 52.037 0.073 0.000 0.821 39 A CB 0.613 19.652 19.000 0.065 0.000 1.188 39 A HN 0.611 nan 8.150 nan 0.000 0.492 40 V N 3.629 123.573 119.914 0.050 0.000 2.347 40 V HA 0.388 4.509 4.120 0.001 0.000 0.280 40 V C -0.579 175.540 176.094 0.042 0.000 1.021 40 V CA -0.426 61.900 62.300 0.043 0.000 0.847 40 V CB 1.092 32.934 31.823 0.032 0.000 0.990 40 V HN 0.781 nan 8.190 nan 0.000 0.444 41 L N 7.469 128.719 121.223 0.045 0.000 2.298 41 L HA 0.740 5.081 4.340 0.001 0.000 0.284 41 L C -0.623 176.274 176.870 0.044 0.000 1.013 41 L CA 0.092 54.958 54.840 0.044 0.000 0.824 41 L CB 1.592 43.679 42.059 0.046 0.000 1.221 41 L HN 0.418 nan 8.230 nan 0.000 0.418 42 V N 4.310 124.249 119.914 0.041 0.000 2.531 42 V HA 0.428 4.549 4.120 0.001 0.000 0.301 42 V C -1.060 175.059 176.094 0.042 0.000 1.034 42 V CA -0.570 61.758 62.300 0.046 0.000 0.865 42 V CB 1.736 33.587 31.823 0.047 0.000 0.995 42 V HN 0.752 nan 8.190 nan 0.000 0.424 43 D N 3.930 124.356 120.400 0.043 0.000 2.464 43 D HA 0.480 5.121 4.640 0.001 0.000 0.243 43 D C 0.393 176.718 176.300 0.041 0.000 1.104 43 D CA -0.052 53.970 54.000 0.037 0.000 0.883 43 D CB 1.444 42.261 40.800 0.029 0.000 1.050 43 D HN 0.651 nan 8.370 nan 0.000 0.524 44 G N 2.429 111.254 108.800 0.042 0.000 2.503 44 G HA2 0.234 4.195 3.960 0.001 0.000 0.257 44 G HA3 0.234 4.195 3.960 0.001 0.000 0.257 44 G C -0.018 174.903 174.900 0.035 0.000 1.214 44 G CA -0.577 44.550 45.100 0.044 0.000 0.839 44 G HN 0.565 nan 8.290 nan 0.000 0.559 45 Q N 0.208 120.029 119.800 0.035 0.000 2.315 45 Q HA 0.420 4.760 4.340 0.001 0.000 0.289 45 Q C 0.857 176.869 176.000 0.021 0.000 1.044 45 Q CA 1.294 57.113 55.803 0.027 0.000 0.920 45 Q CB 0.157 28.911 28.738 0.026 0.000 1.214 45 Q HN 1.399 nan 8.270 nan 0.000 0.392 46 G N 1.824 110.634 108.800 0.018 0.000 2.685 46 G HA2 -0.153 3.808 3.960 0.001 0.000 0.387 46 G HA3 -0.153 3.808 3.960 0.001 0.000 0.387 46 G C -0.983 173.926 174.900 0.014 0.000 1.324 46 G CA -0.374 44.734 45.100 0.013 0.000 0.878 46 G HN 0.687 nan 8.290 nan 0.000 0.527 47 S N -0.716 114.989 115.700 0.009 0.000 2.632 47 S HA 0.966 5.437 4.470 0.001 0.000 0.289 47 S C 0.826 175.420 174.600 -0.010 0.000 1.115 47 S CA 1.163 59.367 58.200 0.006 0.000 0.889 47 S CB 1.234 64.442 63.200 0.013 0.000 1.116 47 S HN 2.814 nan 8.310 nan 0.000 0.486 48 G N 1.501 110.285 108.800 -0.027 0.000 2.553 48 G HA2 -0.029 3.932 3.960 0.001 0.000 0.242 48 G HA3 -0.029 3.932 3.960 0.001 0.000 0.242 48 G C 0.952 175.829 174.900 -0.040 0.000 1.277 48 G CA 0.175 45.244 45.100 -0.051 0.000 0.910 48 G HN 1.352 nan 8.290 nan 0.000 0.576 49 A N -0.863 121.933 122.820 -0.040 0.000 1.877 49 A HA 0.272 4.593 4.320 0.001 0.000 0.216 49 A C 2.948 180.522 177.584 -0.017 0.000 1.186 49 A CA 3.041 55.059 52.037 -0.033 0.000 0.620 49 A CB -1.185 17.796 19.000 -0.032 0.000 0.822 49 A HN 2.313 nan 8.150 nan 0.000 0.443 50 G N -0.674 108.119 108.800 -0.013 0.000 2.408 50 G HA2 0.052 4.012 3.960 0.001 0.000 0.217 50 G HA3 0.052 4.012 3.960 0.001 0.000 0.217 50 G C 1.729 176.632 174.900 0.004 0.000 1.150 50 G CA 1.370 46.467 45.100 -0.004 0.000 0.776 50 G HN 0.787 nan 8.290 nan 0.000 0.542 51 A N 0.799 123.621 122.820 0.002 0.000 1.902 51 A HA -0.034 4.287 4.320 0.001 0.000 0.217 51 A C 2.219 179.813 177.584 0.016 0.000 1.181 51 A CA 2.396 54.440 52.037 0.011 0.000 0.623 51 A CB -0.364 18.642 19.000 0.009 0.000 0.818 51 A HN 0.346 nan 8.150 nan 0.000 0.443 52 K N 0.284 120.688 120.400 0.006 0.000 2.025 52 K HA -0.082 4.238 4.320 0.001 0.000 0.207 52 K C 2.098 178.708 176.600 0.016 0.000 1.049 52 K CA 1.651 57.943 56.287 0.008 0.000 0.933 52 K CB -0.384 32.112 32.500 -0.006 0.000 0.714 52 K HN 0.500 nan 8.250 nan 0.000 0.438 53 R N -0.093 120.416 120.500 0.015 0.000 2.096 53 R HA -0.156 4.185 4.340 0.001 0.000 0.240 53 R C 2.279 178.606 176.300 0.044 0.000 1.139 53 R CA 1.618 57.732 56.100 0.024 0.000 0.952 53 R CB -0.681 29.631 30.300 0.019 0.000 0.854 53 R HN 0.170 nan 8.270 nan 0.000 0.436 54 L N 1.047 122.299 121.223 0.049 0.000 2.072 54 L HA -0.116 4.225 4.340 0.001 0.000 0.205 54 L C 2.440 179.361 176.870 0.086 0.000 1.079 54 L CA 1.980 56.867 54.840 0.079 0.000 0.752 54 L CB -0.517 41.579 42.059 0.063 0.000 0.906 54 L HN 0.198 nan 8.230 nan 0.000 0.436 55 S N -0.937 114.798 115.700 0.058 0.000 2.382 55 S HA -0.209 4.262 4.470 0.001 0.000 0.228 55 S C 2.064 176.688 174.600 0.040 0.000 1.027 55 S CA 1.479 59.711 58.200 0.053 0.000 0.991 55 S CB -0.972 62.253 63.200 0.042 0.000 0.823 55 S HN 0.488 nan 8.310 nan 0.000 0.469 56 L N 0.522 121.764 121.223 0.031 0.000 2.046 56 L HA -0.038 4.303 4.340 0.001 0.000 0.208 56 L C 2.694 179.559 176.870 -0.009 0.000 1.077 56 L CA 1.325 56.173 54.840 0.012 0.000 0.747 56 L CB -0.567 41.498 42.059 0.011 0.000 0.896 56 L HN 0.336 nan 8.230 nan 0.000 0.432 57 L N -1.253 119.979 121.223 0.015 0.000 2.109 57 L HA -0.142 4.199 4.340 0.001 0.000 0.207 57 L C 2.484 179.254 176.870 -0.168 0.000 1.086 57 L CA 0.535 55.348 54.840 -0.045 0.000 0.760 57 L CB -0.359 41.772 42.059 0.120 0.000 0.910 57 L HN 0.062 nan 8.230 nan 0.000 0.437 58 V N 0.233 120.156 119.914 0.016 0.000 2.295 58 V HA -0.290 3.831 4.120 0.001 0.000 0.246 58 V C 2.794 178.855 176.094 -0.054 0.000 1.049 58 V CA 1.842 64.155 62.300 0.021 0.000 1.024 58 V CB -0.925 30.981 31.823 0.137 0.000 0.648 58 V HN 0.473 nan 8.190 nan 0.000 0.447 59 A N 0.642 123.446 122.820 -0.026 0.000 1.908 59 A HA -0.145 4.176 4.320 0.001 0.000 0.218 59 A C 2.424 179.970 177.584 -0.065 0.000 1.181 59 A CA 2.095 54.118 52.037 -0.024 0.000 0.627 59 A CB -1.304 17.695 19.000 -0.002 0.000 0.818 59 A HN 0.549 nan 8.150 nan 0.000 0.445 60 G N -0.678 108.060 108.800 -0.105 0.000 2.422 60 G HA2 0.008 3.969 3.960 0.001 0.000 0.218 60 G HA3 0.008 3.969 3.960 0.001 0.000 0.218 60 G C 1.699 176.491 174.900 -0.180 0.000 1.146 60 G CA 1.398 46.421 45.100 -0.128 0.000 0.769 60 G HN 0.823 nan 8.290 nan 0.000 0.547 61 A N 0.984 123.630 122.820 -0.289 0.000 1.933 61 A HA 0.300 4.621 4.320 0.001 0.000 0.218 61 A C 2.751 180.258 177.584 -0.129 0.000 1.175 61 A CA 2.211 54.068 52.037 -0.301 0.000 0.628 61 A CB -0.586 18.122 19.000 -0.487 0.000 0.814 61 A HN 0.711 nan 8.150 nan 0.000 0.444 62 A N -0.883 121.887 122.820 -0.083 0.000 1.898 62 A HA 0.146 4.467 4.320 0.001 0.000 0.214 62 A C 2.174 179.741 177.584 -0.029 0.000 1.183 62 A CA 1.357 53.376 52.037 -0.031 0.000 0.622 62 A CB -0.734 18.263 19.000 -0.004 0.000 0.824 62 A HN 0.318 nan 8.150 nan 0.000 0.444 63 V N 0.318 120.209 119.914 -0.038 0.000 2.407 63 V HA -0.265 3.856 4.120 0.001 0.000 0.248 63 V C 2.624 178.699 176.094 -0.031 0.000 1.055 63 V CA 2.160 64.445 62.300 -0.025 0.000 1.049 63 V CB -0.810 31.000 31.823 -0.023 0.000 0.662 63 V HN 0.513 nan 8.190 nan 0.000 0.455 64 R N -0.491 119.981 120.500 -0.047 0.000 2.091 64 R HA -0.151 4.190 4.340 0.001 0.000 0.238 64 R C 2.247 178.528 176.300 -0.030 0.000 1.136 64 R CA 1.548 57.623 56.100 -0.042 0.000 0.959 64 R CB -0.382 29.884 30.300 -0.057 0.000 0.856 64 R HN 0.423 nan 8.270 nan 0.000 0.437 65 L N 0.271 121.477 121.223 -0.028 0.000 2.131 65 L HA -0.099 4.242 4.340 0.001 0.000 0.206 65 L C 2.291 179.151 176.870 -0.016 0.000 1.087 65 L CA 0.720 55.550 54.840 -0.018 0.000 0.767 65 L CB -0.263 41.790 42.059 -0.011 0.000 0.917 65 L HN 0.172 nan 8.230 nan 0.000 0.441 66 L N -0.072 121.142 121.223 -0.016 0.000 2.042 66 L HA -0.255 4.086 4.340 0.001 0.000 0.210 66 L C 2.248 179.101 176.870 -0.027 0.000 1.076 66 L CA 1.769 56.599 54.840 -0.017 0.000 0.749 66 L CB -0.709 41.344 42.059 -0.010 0.000 0.893 66 L HN 0.388 nan 8.230 nan 0.000 0.432 67 N N 0.281 118.965 118.700 -0.026 0.000 2.289 67 N HA -0.205 4.536 4.740 0.001 0.000 0.184 67 N C 1.538 177.030 175.510 -0.030 0.000 1.016 67 N CA 1.001 54.032 53.050 -0.031 0.000 0.872 67 N CB 0.082 38.554 38.487 -0.025 0.000 0.973 67 N HN 0.353 nan 8.380 nan 0.000 0.433 68 E N -1.072 119.113 120.200 -0.024 0.000 2.502 68 E HA 0.108 4.459 4.350 0.001 0.000 0.194 68 E C 0.804 177.392 176.600 -0.021 0.000 1.062 68 E CA 0.320 56.708 56.400 -0.020 0.000 0.867 68 E CB 0.039 29.730 29.700 -0.015 0.000 0.888 68 E HN 0.493 nan 8.360 nan 0.000 0.510 69 G N 1.467 110.252 108.800 -0.025 0.000 2.153 69 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 69 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 69 G C 0.395 175.285 174.900 -0.016 0.000 0.994 69 G CA 0.182 45.267 45.100 -0.025 0.000 0.698 69 G HN 0.181 nan 8.290 nan 0.000 0.521 70 V N 1.078 120.984 119.914 -0.013 0.000 2.637 70 V HA 0.242 4.363 4.120 0.001 0.000 0.296 70 V C 1.529 177.620 176.094 -0.005 0.000 1.046 70 V CA -0.151 62.145 62.300 -0.007 0.000 1.066 70 V CB 0.791 32.612 31.823 -0.003 0.000 0.968 70 V HN 0.495 nan 8.190 nan 0.000 0.483 71 R N 2.938 123.437 120.500 -0.002 0.000 2.734 71 R HA 0.056 4.397 4.340 0.001 0.000 0.266 71 R C 0.655 176.958 176.300 0.005 0.000 1.044 71 R CA -0.526 55.573 56.100 -0.000 0.000 1.128 71 R CB 0.260 30.560 30.300 -0.001 0.000 1.010 71 R HN 0.659 nan 8.270 nan 0.000 0.461 72 D N 1.609 122.014 120.400 0.008 0.000 2.104 72 D HA -0.134 4.507 4.640 0.001 0.000 0.194 72 D C 1.944 178.255 176.300 0.018 0.000 0.994 72 D CA 1.824 55.833 54.000 0.015 0.000 0.830 72 D CB -0.490 40.322 40.800 0.020 0.000 0.959 72 D HN 0.820 nan 8.370 nan 0.000 0.452 73 G N 0.648 109.456 108.800 0.014 0.000 2.440 73 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 73 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 73 G C 1.698 176.610 174.900 0.020 0.000 1.154 73 G CA 1.377 46.486 45.100 0.015 0.000 0.767 73 G HN 0.421 nan 8.290 nan 0.000 0.552 74 A N 0.963 123.793 122.820 0.017 0.000 1.930 74 A HA 0.352 4.673 4.320 0.001 0.000 0.217 74 A C 2.790 180.390 177.584 0.028 0.000 1.175 74 A CA 2.070 54.119 52.037 0.021 0.000 0.627 74 A CB -0.652 18.356 19.000 0.014 0.000 0.815 74 A HN 0.760 nan 8.150 nan 0.000 0.443 75 A N -0.102 122.732 122.820 0.023 0.000 1.898 75 A HA 0.203 4.524 4.320 0.001 0.000 0.216 75 A C 2.474 180.083 177.584 0.040 0.000 1.181 75 A CA 1.906 53.958 52.037 0.024 0.000 0.620 75 A CB -0.912 18.097 19.000 0.015 0.000 0.819 75 A HN 0.981 nan 8.150 nan 0.000 0.442 76 A N -0.153 122.694 122.820 0.045 0.000 1.898 76 A HA -0.120 4.201 4.320 0.001 0.000 0.216 76 A C 2.173 179.812 177.584 0.092 0.000 1.181 76 A CA 2.018 54.093 52.037 0.063 0.000 0.620 76 A CB -0.413 18.618 19.000 0.052 0.000 0.819 76 A HN 0.459 nan 8.150 nan 0.000 0.442 77 R N 0.298 120.843 120.500 0.076 0.000 2.096 77 R HA 0.007 4.348 4.340 0.001 0.000 0.235 77 R C 2.064 178.447 176.300 0.139 0.000 1.127 77 R CA 1.854 58.015 56.100 0.102 0.000 0.968 77 R CB -0.823 29.514 30.300 0.061 0.000 0.861 77 R HN 0.374 nan 8.270 nan 0.000 0.440 78 A N 0.299 123.179 122.820 0.099 0.000 1.902 78 A HA -0.021 4.300 4.320 0.001 0.000 0.217 78 A C 2.388 180.051 177.584 0.132 0.000 1.181 78 A CA 1.708 53.804 52.037 0.098 0.000 0.623 78 A CB -1.070 17.965 19.000 0.058 0.000 0.818 78 A HN 0.485 nan 8.150 nan 0.000 0.443 79 A N -0.666 122.226 122.820 0.121 0.000 1.902 79 A HA -0.188 4.133 4.320 0.001 0.000 0.217 79 A C 2.024 179.737 177.584 0.215 0.000 1.181 79 A CA 2.186 54.309 52.037 0.143 0.000 0.623 79 A CB -0.944 18.117 19.000 0.101 0.000 0.818 79 A HN 0.819 nan 8.150 nan 0.000 0.443 80 H N 0.192 119.332 119.070 0.117 0.000 2.293 80 H HA -0.136 4.421 4.556 0.001 0.000 0.300 80 H C 1.502 176.909 175.328 0.131 0.000 1.082 80 H CA 2.082 58.195 56.048 0.109 0.000 1.308 80 H CB -0.209 29.584 29.762 0.052 0.000 1.375 80 H HN 0.380 nan 8.280 nan 0.000 0.495 81 D N -0.264 120.119 120.400 -0.029 0.000 2.149 81 D HA -0.183 4.458 4.640 0.001 0.000 0.198 81 D C 2.035 178.341 176.300 0.011 0.000 0.990 81 D CA 1.162 55.127 54.000 -0.058 0.000 0.839 81 D CB -0.638 40.198 40.800 0.060 0.000 0.948 81 D HN 0.429 nan 8.370 nan 0.000 0.460 82 F N 1.131 121.057 119.950 -0.041 0.000 2.075 82 F HA -0.172 4.356 4.527 0.001 0.000 0.297 82 F C 2.069 177.845 175.800 -0.039 0.000 1.113 82 F CA 0.942 58.928 58.000 -0.024 0.000 1.218 82 F CB -0.310 38.686 39.000 -0.006 0.000 0.984 82 F HN -0.068 nan 8.300 nan 0.000 0.472 83 L N -0.351 120.861 121.223 -0.019 0.000 2.056 83 L HA -0.151 4.190 4.340 0.001 0.000 0.207 83 L C 2.198 178.961 176.870 -0.179 0.000 1.078 83 L CA 1.856 56.631 54.840 -0.109 0.000 0.749 83 L CB -1.503 40.602 42.059 0.077 0.000 0.901 83 L HN 0.362 nan 8.230 nan 0.000 0.433 84 Y N 0.759 120.861 120.300 -0.331 0.000 2.128 84 Y HA -0.031 4.520 4.550 0.001 0.000 0.284 84 Y C 1.644 177.396 175.900 -0.247 0.000 1.154 84 Y CA 0.820 58.729 58.100 -0.318 0.000 1.149 84 Y CB -0.701 37.454 38.460 -0.507 0.000 0.976 84 Y HN 0.278 nan 8.280 nan 0.000 0.505 88 D N 0.675 120.881 120.400 -0.322 0.000 2.907 88 D HA -0.156 4.485 4.640 0.001 0.000 0.226 88 D C 0.791 176.826 176.300 -0.442 0.000 1.141 88 D CA 2.192 55.973 54.000 -0.365 0.000 0.779 88 D CB -1.137 39.529 40.800 -0.223 0.000 1.095 88 D HN 0.620 nan 8.370 nan 0.000 0.430 89 G N -0.406 108.051 108.800 -0.571 0.000 2.143 89 G HA2 -0.363 3.597 3.960 0.001 0.000 0.248 89 G HA3 -0.363 3.597 3.960 0.001 0.000 0.248 89 G C 1.082 175.913 174.900 -0.116 0.000 0.991 89 G CA 0.803 45.662 45.100 -0.401 0.000 0.689 89 G HN 0.466 nan 8.290 nan 0.000 0.522 90 K N -0.608 119.724 120.400 -0.113 0.000 2.354 90 K HA 0.333 4.654 4.320 0.001 0.000 0.194 90 K C 1.093 177.682 176.600 -0.018 0.000 1.045 90 K CA 1.003 57.259 56.287 -0.051 0.000 1.026 90 K CB 0.820 33.282 32.500 -0.064 0.000 0.866 90 K HN 1.090 nan 8.250 nan 0.000 0.530 91 V N 0.164 120.066 119.914 -0.019 0.000 2.495 91 V HA 0.586 4.707 4.120 0.001 0.000 0.298 91 V C -0.093 176.026 176.094 0.042 0.000 1.031 91 V CA -0.855 61.448 62.300 0.006 0.000 0.871 91 V CB 1.754 33.573 31.823 -0.007 0.000 0.988 91 V HN 0.191 nan 8.190 nan 0.000 0.432 92 S N 4.124 119.858 115.700 0.056 0.000 2.690 92 S HA 0.986 5.457 4.470 0.001 0.000 0.291 92 S C -0.079 174.566 174.600 0.075 0.000 1.138 92 S CA -0.178 58.071 58.200 0.082 0.000 1.013 92 S CB 1.774 65.021 63.200 0.079 0.000 1.053 92 S HN 2.409 nan 8.310 nan 0.000 0.539 93 A N 0.319 123.194 122.820 0.091 0.000 2.574 93 A HA 0.820 5.141 4.320 0.001 0.000 0.297 93 A C -0.433 177.199 177.584 0.080 0.000 1.062 93 A CA -0.561 51.524 52.037 0.080 0.000 0.686 93 A CB 1.002 20.055 19.000 0.088 0.000 1.285 93 A HN 1.673 nan 8.150 nan 0.000 0.403 94 A N 0.804 123.661 122.820 0.063 0.000 2.366 94 A HA 0.636 4.957 4.320 0.001 0.000 0.272 94 A C -0.627 176.995 177.584 0.062 0.000 1.135 94 A CA -0.153 51.919 52.037 0.058 0.000 0.804 94 A CB 0.250 19.275 19.000 0.041 0.000 1.064 94 A HN 1.836 nan 8.150 nan 0.000 0.499 95 L N 2.539 123.802 121.223 0.066 0.000 2.410 95 L HA 0.657 4.998 4.340 0.001 0.000 0.270 95 L C -1.461 175.445 176.870 0.060 0.000 0.983 95 L CA -0.200 54.679 54.840 0.065 0.000 0.822 95 L CB 2.091 44.196 42.059 0.078 0.000 1.285 95 L HN 0.683 nan 8.230 nan 0.000 0.409 96 D N 5.555 125.990 120.400 0.057 0.000 2.738 96 D HA 0.518 5.159 4.640 0.001 0.000 0.237 96 D C -0.858 175.477 176.300 0.058 0.000 1.123 96 D CA -0.071 53.965 54.000 0.060 0.000 0.856 96 D CB 2.728 43.567 40.800 0.064 0.000 1.552 96 D HN 0.432 nan 8.370 nan 0.000 0.480 97 I N 1.887 122.493 120.570 0.059 0.000 2.418 97 I HA 0.268 4.439 4.170 0.001 0.000 0.287 97 I C -0.902 175.256 176.117 0.068 0.000 1.008 97 I CA -0.932 60.403 61.300 0.058 0.000 1.104 97 I CB 1.971 40.000 38.000 0.048 0.000 1.264 97 I HN 0.016 nan 8.210 nan 0.000 0.438 98 L N 6.307 127.574 121.223 0.073 0.000 2.316 98 L HA 0.581 4.922 4.340 0.001 0.000 0.280 98 L C -0.716 176.207 176.870 0.088 0.000 1.006 98 L CA 0.272 55.163 54.840 0.085 0.000 0.836 98 L CB 1.437 43.546 42.059 0.083 0.000 1.221 98 L HN 0.494 nan 8.230 nan 0.000 0.418 99 S N 3.461 119.216 115.700 0.092 0.000 2.526 99 S HA 0.771 5.242 4.470 0.001 0.000 0.293 99 S C -1.022 173.638 174.600 0.100 0.000 1.092 99 S CA -0.612 57.643 58.200 0.092 0.000 0.980 99 S CB 2.134 65.373 63.200 0.066 0.000 1.048 99 S HN 0.345 nan 8.310 nan 0.000 0.483 100 V N 2.767 122.752 119.914 0.119 0.000 2.357 100 V HA 0.389 4.509 4.120 0.001 0.000 0.284 100 V C -0.548 175.602 176.094 0.094 0.000 1.018 100 V CA -0.703 61.665 62.300 0.113 0.000 0.841 100 V CB 1.501 33.403 31.823 0.131 0.000 0.991 100 V HN 0.845 nan 8.190 nan 0.000 0.437 101 D N 4.726 125.163 120.400 0.061 0.000 2.427 101 D HA 0.315 4.956 4.640 0.001 0.000 0.226 101 D C 0.698 177.015 176.300 0.029 0.000 1.076 101 D CA -0.307 53.710 54.000 0.029 0.000 0.849 101 D CB 1.713 42.524 40.800 0.019 0.000 1.052 101 D HN 0.460 nan 8.370 nan 0.000 0.515 102 L N 2.717 123.953 121.223 0.022 0.000 2.599 102 L HA 0.076 4.417 4.340 0.001 0.000 0.230 102 L C 2.154 179.033 176.870 0.014 0.000 1.141 102 L CA 0.236 55.094 54.840 0.030 0.000 0.877 102 L CB -0.018 42.067 42.059 0.042 0.000 1.009 102 L HN 0.368 nan 8.230 nan 0.000 0.447 103 A N -0.002 122.819 122.820 0.002 0.000 1.911 103 A HA -0.073 4.248 4.320 0.001 0.000 0.212 103 A C 2.334 179.920 177.584 0.003 0.000 1.189 103 A CA 1.204 53.240 52.037 -0.002 0.000 0.639 103 A CB -0.229 18.764 19.000 -0.011 0.000 0.839 103 A HN 0.405 nan 8.150 nan 0.000 0.449 104 S N -1.450 114.253 115.700 0.006 0.000 2.575 104 S HA 0.141 4.612 4.470 0.001 0.000 0.215 104 S C 0.553 175.162 174.600 0.015 0.000 0.966 104 S CA -0.078 58.127 58.200 0.008 0.000 0.911 104 S CB -0.017 63.186 63.200 0.005 0.000 0.780 104 S HN 0.385 nan 8.310 nan 0.000 0.514 105 R N 0.438 120.951 120.500 0.022 0.000 3.322 105 R HA -0.108 4.233 4.340 0.001 0.000 0.253 105 R C -0.581 175.742 176.300 0.038 0.000 0.987 105 R CA 0.692 56.810 56.100 0.030 0.000 0.666 105 R CB -2.812 27.502 30.300 0.024 0.000 1.072 105 R HN 0.512 nan 8.270 nan 0.000 0.447 106 S N -0.756 114.970 115.700 0.044 0.000 2.549 106 S HA 0.587 5.058 4.470 0.001 0.000 0.280 106 S C -0.351 174.296 174.600 0.079 0.000 1.109 106 S CA -0.612 57.621 58.200 0.056 0.000 0.905 106 S CB 2.416 65.636 63.200 0.033 0.000 1.081 106 S HN 0.088 nan 8.310 nan 0.000 0.477 107 V N 5.047 125.033 119.914 0.120 0.000 2.383 107 V HA 0.491 4.612 4.120 0.001 0.000 0.275 107 V C -0.519 175.674 176.094 0.164 0.000 1.036 107 V CA -0.395 61.998 62.300 0.154 0.000 0.889 107 V CB 0.843 32.785 31.823 0.198 0.000 0.985 107 V HN 0.678 nan 8.190 nan 0.000 0.459 108 L N 5.699 126.994 121.223 0.119 0.000 2.329 108 L HA 0.732 5.073 4.340 0.001 0.000 0.279 108 L C -0.788 176.148 176.870 0.111 0.000 1.014 108 L CA -0.834 54.057 54.840 0.084 0.000 0.814 108 L CB 2.091 44.177 42.059 0.044 0.000 1.257 108 L HN 0.336 nan 8.230 nan 0.000 0.424 109 V N 1.027 121.008 119.914 0.111 0.000 2.443 109 V HA 0.385 4.506 4.120 0.001 0.000 0.293 109 V C -0.223 175.915 176.094 0.075 0.000 1.021 109 V CA -0.440 61.931 62.300 0.118 0.000 0.848 109 V CB 1.654 33.587 31.823 0.183 0.000 0.998 109 V HN 0.758 nan 8.190 nan 0.000 0.424 110 T N 5.921 120.512 114.554 0.063 0.000 2.756 110 T HA 0.529 4.880 4.350 0.001 0.000 0.290 110 T C -0.179 174.553 174.700 0.053 0.000 0.985 110 T CA -0.600 61.528 62.100 0.046 0.000 0.955 110 T CB 0.599 69.490 68.868 0.038 0.000 0.930 110 T HN 0.479 nan 8.240 nan 0.000 0.451 111 R N 3.303 123.833 120.500 0.050 0.000 2.534 111 R HA 0.422 4.763 4.340 0.001 0.000 0.301 111 R C -0.707 175.620 176.300 0.046 0.000 0.961 111 R CA -0.710 55.423 56.100 0.054 0.000 0.871 111 R CB 1.577 31.915 30.300 0.062 0.000 1.170 111 R HN 0.586 nan 8.270 nan 0.000 0.446 112 N N 0.107 118.837 118.700 0.049 0.000 2.711 112 N HA 0.046 4.787 4.740 0.001 0.000 0.263 112 N C -0.104 175.436 175.510 0.051 0.000 1.667 112 N CA -0.043 53.035 53.050 0.047 0.000 0.785 112 N CB 1.227 39.745 38.487 0.052 0.000 1.231 112 N HN 0.509 nan 8.380 nan 0.000 0.503 113 S N 0.737 116.465 115.700 0.046 0.000 2.653 113 S HA -0.015 4.456 4.470 0.001 0.000 0.259 113 S C 0.809 175.429 174.600 0.034 0.000 1.076 113 S CA 0.420 58.645 58.200 0.042 0.000 1.051 113 S CB -0.008 63.218 63.200 0.043 0.000 0.994 113 S HN 0.561 nan 8.310 nan 0.000 0.552 114 E N 0.310 120.530 120.200 0.034 0.000 3.049 114 E HA -0.200 4.150 4.350 0.001 0.000 0.272 114 E C -0.970 175.642 176.600 0.020 0.000 1.051 114 E CA 0.976 57.392 56.400 0.027 0.000 0.813 114 E CB -2.104 27.609 29.700 0.023 0.000 1.409 114 E HN 0.355 nan 8.360 nan 0.000 0.454 115 V N 1.675 121.600 119.914 0.019 0.000 2.483 115 V HA 0.441 4.561 4.120 0.001 0.000 0.295 115 V C -1.447 174.672 176.094 0.041 0.000 1.035 115 V CA -1.191 61.108 62.300 -0.002 0.000 0.896 115 V CB 1.523 33.322 31.823 -0.040 0.000 0.986 115 V HN 0.173 nan 8.190 nan 0.000 0.447 119 L N 1.436 122.656 121.223 -0.005 0.000 2.356 119 L HA 0.927 5.268 4.340 0.001 0.000 0.277 119 L C -0.102 176.540 176.870 -0.380 0.000 0.996 119 L CA 0.252 54.980 54.840 -0.188 0.000 0.822 119 L CB 1.917 43.826 42.059 -0.250 0.000 1.256 119 L HN 0.612 nan 8.230 nan 0.000 0.413 120 G N 4.567 112.948 108.800 -0.699 0.000 2.368 120 G HA2 0.561 4.522 3.960 0.001 0.000 0.320 120 G HA3 0.561 4.522 3.960 0.001 0.000 0.320 120 G C -0.831 173.653 174.900 -0.693 0.000 1.158 120 G CA -0.701 43.587 45.100 -1.354 0.000 0.912 120 G HN 0.602 nan 8.290 nan 0.000 0.456 121 R N 2.456 122.647 120.500 -0.516 0.000 2.312 121 R HA 0.210 4.551 4.340 0.001 0.000 0.310 121 R C -0.249 175.912 176.300 -0.231 0.000 1.064 121 R CA -0.683 55.240 56.100 -0.293 0.000 0.983 121 R CB 0.602 30.787 30.300 -0.191 0.000 1.139 121 R HN 0.753 nan 8.270 nan 0.000 0.536 122 N N 1.599 120.179 118.700 -0.199 0.000 2.727 122 N HA -0.252 4.489 4.740 0.001 0.000 0.249 122 N C 0.761 176.207 175.510 -0.106 0.000 1.048 122 N CA 1.073 54.049 53.050 -0.124 0.000 0.714 122 N CB -0.740 37.699 38.487 -0.079 0.000 0.959 122 N HN 1.061 nan 8.380 nan 0.000 0.544 123 G N -1.355 107.353 108.800 -0.155 0.000 2.234 123 G HA2 -0.309 3.652 3.960 0.001 0.000 0.235 123 G HA3 -0.309 3.652 3.960 0.001 0.000 0.235 123 G C -0.273 174.637 174.900 0.017 0.000 0.997 123 G CA 0.170 45.261 45.100 -0.014 0.000 0.623 123 G HN 0.498 nan 8.290 nan 0.000 0.514 124 E N 0.486 120.612 120.200 -0.123 0.000 2.081 124 E HA 0.549 4.900 4.350 0.001 0.000 0.281 124 E C -0.751 175.750 176.600 -0.165 0.000 0.986 124 E CA -0.559 55.809 56.400 -0.054 0.000 0.796 124 E CB 0.642 30.306 29.700 -0.060 0.000 1.085 124 E HN 0.231 nan 8.360 nan 0.000 0.398 125 F N 2.609 122.517 119.950 -0.071 0.000 2.399 125 F HA 0.220 4.748 4.527 0.002 0.000 0.334 125 F C 0.928 176.677 175.800 -0.085 0.000 1.097 125 F CA -0.488 57.457 58.000 -0.092 0.000 1.076 125 F CB 1.140 40.070 39.000 -0.117 0.000 1.162 125 F HN 0.378 nan 8.300 nan 0.000 0.495 126 E N 1.379 121.613 120.200 0.056 0.000 2.392 126 E HA 0.389 4.740 4.350 0.001 0.000 0.269 126 E C -1.685 174.927 176.600 0.020 0.000 0.924 126 E CA -1.215 55.201 56.400 0.027 0.000 0.784 126 E CB 2.150 31.853 29.700 0.005 0.000 1.292 126 E HN 0.609 nan 8.360 nan 0.000 0.447 127 Q N 1.758 121.569 119.800 0.018 0.000 2.271 127 Q HA 0.475 4.816 4.340 0.001 0.000 0.258 127 Q C -1.187 174.853 176.000 0.066 0.000 0.936 127 Q CA -0.644 55.180 55.803 0.034 0.000 0.909 127 Q CB 1.186 29.947 28.738 0.039 0.000 1.253 127 Q HN 0.573 nan 8.270 nan 0.000 0.440 128 I N 3.228 123.854 120.570 0.093 0.000 2.410 128 I HA 0.196 4.367 4.170 0.001 0.000 0.286 128 I C 0.108 176.289 176.117 0.108 0.000 1.009 128 I CA -0.457 60.902 61.300 0.099 0.000 1.111 128 I CB 2.049 40.119 38.000 0.117 0.000 1.262 128 I HN 0.684 nan 8.210 nan 0.000 0.443 129 S N 2.926 118.678 115.700 0.087 0.000 2.535 129 S HA -0.001 4.470 4.470 0.001 0.000 0.214 129 S C 0.661 175.300 174.600 0.065 0.000 0.980 129 S CA -0.216 58.031 58.200 0.079 0.000 0.907 129 S CB -0.169 63.070 63.200 0.065 0.000 0.790 129 S HN 0.697 nan 8.310 nan 0.000 0.510 130 E N 2.411 122.649 120.200 0.064 0.000 2.498 130 E HA 0.214 4.564 4.350 0.001 0.000 0.252 130 E C -0.277 176.356 176.600 0.055 0.000 1.025 130 E CA 0.098 56.529 56.400 0.052 0.000 0.938 130 E CB 0.258 29.987 29.700 0.048 0.000 0.947 130 E HN 0.151 nan 8.360 nan 0.000 0.478 131 S N 2.191 117.916 115.700 0.043 0.000 2.588 131 S HA 0.526 4.997 4.470 0.001 0.000 0.269 131 S C 0.288 174.905 174.600 0.029 0.000 1.157 131 S CA -0.234 57.990 58.200 0.041 0.000 0.824 131 S CB 1.319 64.546 63.200 0.046 0.000 1.126 131 S HN 0.566 nan 8.310 nan 0.000 0.464 132 G N 0.807 109.623 108.800 0.027 0.000 3.181 132 G HA2 0.483 4.444 3.960 0.001 0.000 0.219 132 G HA3 0.483 4.444 3.960 0.001 0.000 0.219 132 G C 0.994 175.906 174.900 0.019 0.000 1.182 132 G CA 0.400 45.511 45.100 0.018 0.000 0.791 132 G HN 1.611 nan 8.290 nan 0.000 0.537 133 G N 0.097 108.913 108.800 0.026 0.000 2.915 133 G HA2 -0.259 3.702 3.960 0.001 0.000 0.337 133 G HA3 -0.259 3.702 3.960 0.001 0.000 0.337 133 G C -0.022 174.903 174.900 0.042 0.000 1.477 133 G CA -0.573 44.544 45.100 0.030 0.000 0.916 133 G HN 0.669 nan 8.290 nan 0.000 0.550 134 R N -0.532 120.000 120.500 0.053 0.000 2.694 134 R HA 0.453 4.793 4.340 0.001 0.000 0.268 134 R C 1.393 177.757 176.300 0.107 0.000 1.061 134 R CA 0.318 56.463 56.100 0.075 0.000 1.133 134 R CB 0.333 30.677 30.300 0.073 0.000 1.020 134 R HN 0.706 nan 8.270 nan 0.000 0.475 135 I N -2.068 118.591 120.570 0.147 0.000 2.970 135 I HA 0.536 4.706 4.170 0.001 0.000 0.310 135 I C 1.046 177.350 176.117 0.312 0.000 1.010 135 I CA -0.022 61.444 61.300 0.278 0.000 1.228 135 I CB 1.223 39.407 38.000 0.306 0.000 1.433 135 I HN 0.766 nan 8.210 nan 0.000 0.573 136 G N 2.567 111.654 108.800 0.479 0.000 2.213 136 G HA2 -0.193 3.768 3.960 0.001 0.000 0.226 136 G HA3 -0.193 3.768 3.960 0.001 0.000 0.226 136 G C 0.494 175.581 174.900 0.313 0.000 0.992 136 G CA 0.352 45.599 45.100 0.245 0.000 0.632 136 G HN 0.576 nan 8.290 nan 0.000 0.511 137 I N -0.981 119.816 120.570 0.379 0.000 3.345 137 I HA 0.309 4.480 4.170 0.001 0.000 0.258 137 I C 1.144 177.520 176.117 0.432 0.000 1.134 137 I CA -0.099 61.403 61.300 0.337 0.000 1.457 137 I CB -1.104 37.026 38.000 0.216 0.000 1.425 137 I HN 0.144 nan 8.210 nan 0.000 0.461 138 Y N 4.157 124.571 120.300 0.191 0.000 2.377 138 Y HA 0.170 4.720 4.550 0.001 0.000 0.330 138 Y C 1.780 177.624 175.900 -0.095 0.000 1.108 138 Y CA -0.258 57.877 58.100 0.058 0.000 1.308 138 Y CB 0.570 39.029 38.460 -0.002 0.000 1.216 138 Y HN 0.069 nan 8.280 nan 0.000 0.518 139 R N 3.005 122.987 120.500 -0.863 0.000 2.103 139 R HA -0.192 4.149 4.340 0.001 0.000 0.242 139 R C 0.086 175.713 176.300 -1.122 0.000 1.142 139 R CA 2.231 57.542 56.100 -1.314 0.000 0.960 139 R CB -0.274 29.279 30.300 -1.245 0.000 0.858 139 R HN 0.932 nan 8.270 nan 0.000 0.439 140 H N -0.164 118.168 119.070 -1.231 0.000 2.524 140 H HA 0.225 4.782 4.556 0.002 0.000 0.297 140 H C -0.582 174.517 175.328 -0.382 0.000 1.115 140 H CA -0.441 55.194 56.048 -0.688 0.000 1.027 140 H CB 0.709 30.198 29.762 -0.454 0.000 1.591 140 H HN 0.039 nan 8.280 nan 0.000 0.543 141 T N 2.371 116.703 114.554 -0.370 0.000 2.946 141 T HA 0.092 4.443 4.350 0.001 0.000 0.311 141 T C 0.595 175.156 174.700 -0.232 0.000 1.063 141 T CA 0.067 62.025 62.100 -0.236 0.000 1.139 141 T CB 0.511 69.004 68.868 -0.625 0.000 0.994 141 T HN 0.358 nan 8.240 nan 0.000 0.547 142 R N 2.962 123.415 120.500 -0.078 0.000 2.744 142 R HA 0.435 4.776 4.340 0.001 0.000 0.279 142 R C -2.711 173.575 176.300 -0.023 0.000 0.977 142 R CA -2.303 53.770 56.100 -0.045 0.000 0.906 142 R CB 1.573 31.870 30.300 -0.006 0.000 1.197 142 R HN 0.409 nan 8.270 nan 0.000 0.463 143 P HA 0.235 nan 4.420 nan 0.000 0.274 143 P C -0.650 176.655 177.300 0.008 0.000 1.231 143 P CA -0.317 62.788 63.100 0.007 0.000 0.790 143 P CB 1.051 32.760 31.700 0.015 0.000 0.951 144 R N 0.649 121.157 120.500 0.015 0.000 2.532 144 R HA 0.604 4.944 4.340 0.001 0.000 0.295 144 R C -0.782 175.526 176.300 0.013 0.000 0.968 144 R CA -0.970 55.137 56.100 0.011 0.000 0.916 144 R CB 1.601 31.910 30.300 0.015 0.000 1.124 144 R HN 0.282 nan 8.270 nan 0.000 0.463 145 V N 4.443 124.355 119.914 -0.004 0.000 2.656 145 V HA 0.513 4.634 4.120 0.001 0.000 0.307 145 V C -0.587 175.476 176.094 -0.053 0.000 1.051 145 V CA -0.885 61.406 62.300 -0.015 0.000 0.893 145 V CB 1.981 33.791 31.823 -0.021 0.000 0.999 145 V HN 0.555 nan 8.190 nan 0.000 0.426 146 L N 3.221 124.404 121.223 -0.068 0.000 2.381 146 L HA 0.726 5.067 4.340 0.001 0.000 0.268 146 L C -0.450 176.234 176.870 -0.310 0.000 0.997 146 L CA -0.299 54.411 54.840 -0.217 0.000 0.818 146 L CB 2.273 44.280 42.059 -0.087 0.000 1.310 146 L HN 0.734 nan 8.230 nan 0.000 0.416 147 E N 1.874 121.723 120.200 -0.585 0.000 2.275 147 E HA 0.616 4.967 4.350 0.001 0.000 0.270 147 E C -1.912 174.267 176.600 -0.701 0.000 0.882 147 E CA -0.527 55.627 56.400 -0.410 0.000 0.758 147 E CB 1.606 31.183 29.700 -0.205 0.000 1.195 147 E HN 0.352 nan 8.360 nan 0.000 0.419 148 F N 3.375 123.327 119.950 0.003 0.000 2.556 148 F HA 0.422 4.950 4.527 0.002 0.000 0.314 148 F C -2.209 173.590 175.800 -0.002 0.000 1.106 148 F CA -2.335 55.663 58.000 -0.003 0.000 0.911 148 F CB 1.718 40.714 39.000 -0.008 0.000 1.190 148 F HN 0.297 nan 8.300 nan 0.000 0.448 149 P HA 0.100 nan 4.420 nan 0.000 0.265 149 P C -0.647 176.712 177.300 0.098 0.000 1.193 149 P CA -0.154 63.003 63.100 0.094 0.000 0.765 149 P CB 0.602 32.341 31.700 0.065 0.000 0.823 150 A N 3.610 126.473 122.820 0.072 0.000 2.990 150 A HA 0.131 4.452 4.320 0.001 0.000 0.282 150 A C 0.303 177.909 177.584 0.036 0.000 1.688 150 A CA -0.000 52.072 52.037 0.059 0.000 1.391 150 A CB -0.796 18.238 19.000 0.057 0.000 1.112 150 A HN 0.349 nan 8.150 nan 0.000 0.588 151 E N 1.543 121.759 120.200 0.026 0.000 2.212 151 E HA 0.394 4.744 4.350 0.001 0.000 0.270 151 E C -2.734 173.863 176.600 -0.005 0.000 0.956 151 E CA -2.304 54.102 56.400 0.010 0.000 0.825 151 E CB 0.759 30.463 29.700 0.007 0.000 1.167 151 E HN 0.229 nan 8.360 nan 0.000 0.400 152 P HA 0.039 nan 4.420 nan 0.000 0.264 152 P C 0.641 177.923 177.300 -0.030 0.000 1.183 152 P CA 0.957 64.049 63.100 -0.014 0.000 0.763 152 P CB 0.363 32.057 31.700 -0.009 0.000 0.807 153 G N 1.283 110.059 108.800 -0.041 0.000 2.179 153 G HA2 -0.217 3.744 3.960 0.001 0.000 0.220 153 G HA3 -0.217 3.744 3.960 0.001 0.000 0.220 153 G C -0.291 174.543 174.900 -0.110 0.000 0.990 153 G CA -0.286 44.776 45.100 -0.064 0.000 0.646 153 G HN 0.596 nan 8.290 nan 0.000 0.517 154 L N 2.524 123.683 121.223 -0.106 0.000 2.331 154 L HA 0.760 5.101 4.340 0.001 0.000 0.278 154 L C 0.045 176.824 176.870 -0.152 0.000 1.106 154 L CA 0.377 55.120 54.840 -0.162 0.000 0.824 154 L CB 1.337 43.319 42.059 -0.129 0.000 1.142 154 L HN 0.114 nan 8.230 nan 0.000 0.443 155 T N 4.220 118.645 114.554 -0.216 0.000 2.886 155 T HA 0.646 4.997 4.350 0.001 0.000 0.292 155 T C -1.051 173.573 174.700 -0.127 0.000 1.012 155 T CA -0.465 61.567 62.100 -0.113 0.000 0.982 155 T CB 1.769 70.630 68.868 -0.011 0.000 1.018 155 T HN 0.329 nan 8.240 nan 0.000 0.451 156 V N 3.955 123.845 119.914 -0.041 0.000 2.588 156 V HA 0.573 4.693 4.120 0.001 0.000 0.304 156 V C -0.647 175.487 176.094 0.068 0.000 1.042 156 V CA -0.791 61.499 62.300 -0.016 0.000 0.877 156 V CB 1.671 33.478 31.823 -0.028 0.000 0.996 156 V HN 0.786 nan 8.190 nan 0.000 0.425 157 I N 5.861 126.495 120.570 0.107 0.000 2.410 157 I HA 0.498 4.669 4.170 0.001 0.000 0.286 157 I C -0.778 175.449 176.117 0.183 0.000 1.009 157 I CA -0.339 61.044 61.300 0.137 0.000 1.111 157 I CB 1.641 39.720 38.000 0.131 0.000 1.262 157 I HN 0.318 nan 8.210 nan 0.000 0.443 158 L N 7.131 128.448 121.223 0.157 0.000 2.334 158 L HA 0.768 5.109 4.340 0.001 0.000 0.276 158 L C -0.342 176.601 176.870 0.121 0.000 1.014 158 L CA -0.985 53.943 54.840 0.146 0.000 0.815 158 L CB 2.094 44.214 42.059 0.101 0.000 1.268 158 L HN 0.414 nan 8.230 nan 0.000 0.428 159 V N -0.716 119.242 119.914 0.072 0.000 3.102 159 V HA 0.763 4.884 4.120 0.001 0.000 0.312 159 V C -0.069 175.999 176.094 -0.044 0.000 1.135 159 V CA -0.675 61.616 62.300 -0.015 0.000 1.022 159 V CB 1.857 33.600 31.823 -0.134 0.000 1.056 159 V HN 0.818 nan 8.190 nan 0.000 0.436 160 S N 0.427 116.099 115.700 -0.047 0.000 2.693 160 S HA 0.329 4.800 4.470 0.001 0.000 0.276 160 S C 0.693 175.244 174.600 -0.083 0.000 1.192 160 S CA 0.277 58.452 58.200 -0.041 0.000 0.994 160 S CB 1.255 64.448 63.200 -0.012 0.000 1.012 160 S HN 1.147 nan 8.310 nan 0.000 0.550 161 D N 0.300 120.664 120.400 -0.059 0.000 2.310 161 D HA 0.005 4.646 4.640 0.001 0.000 0.212 161 D C 1.688 177.947 176.300 -0.069 0.000 0.965 161 D CA 1.147 55.103 54.000 -0.073 0.000 0.879 161 D CB -1.036 39.739 40.800 -0.042 0.000 0.921 161 D HN 0.676 nan 8.370 nan 0.000 0.510 162 G N 0.644 109.415 108.800 -0.047 0.000 2.443 162 G HA2 -0.138 3.823 3.960 0.001 0.000 0.219 162 G HA3 -0.138 3.823 3.960 0.001 0.000 0.219 162 G C 1.551 176.418 174.900 -0.056 0.000 1.131 162 G CA 0.420 45.499 45.100 -0.034 0.000 0.775 162 G HN 0.232 nan 8.290 nan 0.000 0.547 163 I N 1.291 121.806 120.570 -0.091 0.000 2.233 163 I HA -0.057 4.114 4.170 0.001 0.000 0.243 163 I C 2.659 178.676 176.117 -0.166 0.000 1.093 163 I CA 0.730 61.958 61.300 -0.120 0.000 1.380 163 I CB -0.701 37.200 38.000 -0.165 0.000 1.067 163 I HN 0.079 nan 8.210 nan 0.000 0.413 164 I N 1.096 121.525 120.570 -0.235 0.000 2.286 164 I HA -0.156 4.015 4.170 0.001 0.000 0.248 164 I C 2.576 178.633 176.117 -0.100 0.000 1.115 164 I CA 1.427 62.597 61.300 -0.217 0.000 1.392 164 I CB -1.927 35.938 38.000 -0.226 0.000 1.065 164 I HN 0.180 nan 8.210 nan 0.000 0.418 165 G N 0.563 109.318 108.800 -0.075 0.000 2.598 165 G HA2 0.096 4.057 3.960 0.001 0.000 0.215 165 G HA3 0.096 4.057 3.960 0.001 0.000 0.215 165 G C 0.902 175.785 174.900 -0.028 0.000 1.131 165 G CA 0.428 45.505 45.100 -0.039 0.000 0.785 165 G HN 0.474 nan 8.290 nan 0.000 0.539 166 A N -0.401 122.399 122.820 -0.033 0.000 2.520 166 A HA 0.496 4.817 4.320 0.001 0.000 0.245 166 A C 1.711 179.285 177.584 -0.016 0.000 1.072 166 A CA 0.935 52.958 52.037 -0.023 0.000 0.761 166 A CB -0.224 18.762 19.000 -0.022 0.000 1.004 166 A HN 1.582 nan 8.150 nan 0.000 0.499 167 G N 1.674 110.464 108.800 -0.016 0.000 2.217 167 G HA2 -0.177 3.784 3.960 0.001 0.000 0.246 167 G HA3 -0.177 3.784 3.960 0.001 0.000 0.246 167 G C 1.446 176.340 174.900 -0.010 0.000 0.990 167 G CA 0.969 46.061 45.100 -0.013 0.000 0.627 167 G HN 1.869 nan 8.290 nan 0.000 0.522 168 G N 0.362 109.156 108.800 -0.010 0.000 2.442 168 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 168 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 168 G C 1.548 176.444 174.900 -0.005 0.000 1.141 168 G CA 1.837 46.933 45.100 -0.006 0.000 0.763 168 G HN 0.767 nan 8.290 nan 0.000 0.554 169 R N 1.281 121.776 120.500 -0.007 0.000 2.103 169 R HA -0.155 4.186 4.340 0.001 0.000 0.242 169 R C 2.290 178.585 176.300 -0.008 0.000 1.142 169 R CA 1.819 57.915 56.100 -0.007 0.000 0.960 169 R CB -0.215 30.079 30.300 -0.010 0.000 0.858 169 R HN 0.502 nan 8.270 nan 0.000 0.439 170 R N -1.042 119.451 120.500 -0.011 0.000 2.466 170 R HA 0.192 4.533 4.340 0.001 0.000 0.279 170 R C 0.562 176.858 176.300 -0.007 0.000 0.976 170 R CA 0.524 56.618 56.100 -0.010 0.000 1.081 170 R CB 0.357 30.648 30.300 -0.014 0.000 1.215 170 R HN 0.296 nan 8.270 nan 0.000 0.546 171 G N 1.393 110.190 108.800 -0.005 0.000 2.198 171 G HA2 -0.309 3.652 3.960 0.001 0.000 0.260 171 G HA3 -0.309 3.652 3.960 0.001 0.000 0.260 171 G C -0.165 174.734 174.900 -0.002 0.000 1.025 171 G CA 0.362 45.460 45.100 -0.002 0.000 0.769 171 G HN 0.553 nan 8.290 nan 0.000 0.507 172 Q N 0.039 119.837 119.800 -0.003 0.000 3.075 172 Q HA 0.222 4.563 4.340 0.001 0.000 0.318 172 Q C -2.536 173.464 176.000 0.000 0.000 0.907 172 Q CA -1.644 54.158 55.803 -0.001 0.000 0.882 172 Q CB 2.056 30.791 28.738 -0.004 0.000 1.386 172 Q HN 0.349 nan 8.270 nan 0.000 0.408 173 P HA -0.051 nan 4.420 nan 0.000 0.268 173 P C -0.098 177.211 177.300 0.015 0.000 1.205 173 P CA -0.453 62.650 63.100 0.005 0.000 0.771 173 P CB 0.743 32.447 31.700 0.008 0.000 0.858 174 L N 2.764 123.997 121.223 0.016 0.000 2.578 174 L HA -0.069 4.272 4.340 0.001 0.000 0.279 174 L C 0.352 177.263 176.870 0.068 0.000 1.227 174 L CA 0.827 55.689 54.840 0.037 0.000 0.900 174 L CB -0.432 41.649 42.059 0.037 0.000 1.144 174 L HN 0.318 nan 8.230 nan 0.000 0.496 175 E N 5.159 125.400 120.200 0.068 0.000 1.941 175 E HA 0.020 4.371 4.350 0.001 0.000 0.275 175 E C 0.180 176.858 176.600 0.129 0.000 1.113 175 E CA -0.102 56.346 56.400 0.081 0.000 0.878 175 E CB 0.356 30.079 29.700 0.038 0.000 1.070 175 E HN 0.608 nan 8.360 nan 0.000 0.399 176 F N 3.798 123.739 119.950 -0.015 0.000 2.039 176 F HA -0.183 4.345 4.527 0.001 0.000 0.294 176 F C 1.576 177.358 175.800 -0.029 0.000 1.130 176 F CA 1.252 59.240 58.000 -0.019 0.000 1.189 176 F CB -0.331 38.666 39.000 -0.005 0.000 0.983 176 F HN 0.448 nan 8.300 nan 0.000 0.471 177 L N 1.226 122.314 121.223 -0.224 0.000 2.012 177 L HA -0.089 4.252 4.340 0.001 0.000 0.210 177 L C 2.420 179.167 176.870 -0.206 0.000 1.073 177 L CA 2.393 57.050 54.840 -0.306 0.000 0.748 177 L CB -1.677 40.300 42.059 -0.137 0.000 0.891 177 L HN 0.225 nan 8.230 nan 0.000 0.431 178 A N -1.792 120.966 122.820 -0.103 0.000 1.902 178 A HA -0.205 4.115 4.320 0.001 0.000 0.217 178 A C 2.258 179.777 177.584 -0.108 0.000 1.181 178 A CA 2.345 54.332 52.037 -0.083 0.000 0.623 178 A CB -1.182 17.797 19.000 -0.036 0.000 0.818 178 A HN 0.543 nan 8.150 nan 0.000 0.443 179 T N -0.484 114.015 114.554 -0.091 0.000 2.812 179 T HA 0.031 4.382 4.350 0.001 0.000 0.264 179 T C 1.979 176.577 174.700 -0.170 0.000 1.042 179 T CA 1.231 63.282 62.100 -0.082 0.000 1.140 179 T CB -0.550 68.315 68.868 -0.004 0.000 0.870 179 T HN 0.574 nan 8.240 nan 0.000 0.445 180 G N 1.206 109.840 108.800 -0.277 0.000 2.459 180 G HA2 -0.086 3.875 3.960 0.001 0.000 0.217 180 G HA3 -0.086 3.875 3.960 0.001 0.000 0.217 180 G C 1.757 176.281 174.900 -0.626 0.000 1.183 180 G CA 0.961 45.796 45.100 -0.442 0.000 0.776 180 G HN 0.550 nan 8.290 nan 0.000 0.552 181 G N 0.215 108.672 108.800 -0.572 0.000 2.422 181 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 181 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 181 G C 1.784 176.512 174.900 -0.286 0.000 1.146 181 G CA 1.107 45.909 45.100 -0.497 0.000 0.769 181 G HN 0.487 nan 8.290 nan 0.000 0.547 182 R N 0.198 120.575 120.500 -0.205 0.000 2.080 182 R HA -0.105 4.236 4.340 0.001 0.000 0.236 182 R C 2.798 179.019 176.300 -0.132 0.000 1.137 182 R CA 2.266 58.289 56.100 -0.129 0.000 0.943 182 R CB -0.452 29.792 30.300 -0.093 0.000 0.846 182 R HN 0.387 nan 8.270 nan 0.000 0.431 183 V N -1.771 118.046 119.914 -0.162 0.000 2.719 183 V HA 0.230 4.351 4.120 0.001 0.000 0.252 183 V C 1.076 177.093 176.094 -0.128 0.000 1.065 183 V CA 1.061 63.287 62.300 -0.123 0.000 1.086 183 V CB -0.501 31.259 31.823 -0.104 0.000 0.700 183 V HN 0.287 nan 8.190 nan 0.000 0.467 184 A N 1.710 124.401 122.820 -0.215 0.000 3.004 184 A HA 0.679 5.000 4.320 0.001 0.000 0.286 184 A C 0.929 178.492 177.584 -0.034 0.000 1.632 184 A CA 0.326 52.273 52.037 -0.151 0.000 1.339 184 A CB -1.196 17.594 19.000 -0.351 0.000 1.136 184 A HN 0.704 nan 8.150 nan 0.000 0.577 185 G N 1.569 110.361 108.800 -0.014 0.000 2.653 185 G HA2 0.388 4.348 3.960 0.001 0.000 0.265 185 G HA3 0.388 4.348 3.960 0.001 0.000 0.265 185 G C -1.129 173.796 174.900 0.041 0.000 1.237 185 G CA -0.814 44.295 45.100 0.014 0.000 0.946 185 G HN 0.380 nan 8.290 nan 0.000 0.522 186 P HA 0.133 nan 4.420 nan 0.000 0.219 186 P C 1.312 178.625 177.300 0.022 0.000 1.150 186 P CA 1.924 65.043 63.100 0.032 0.000 0.814 186 P CB 0.263 31.974 31.700 0.019 0.000 0.787 187 E N -1.170 119.040 120.200 0.015 0.000 2.538 187 E HA 0.146 4.497 4.350 0.001 0.000 0.207 187 E C 0.502 177.107 176.600 0.009 0.000 1.002 187 E CA -0.021 56.384 56.400 0.010 0.000 0.952 187 E CB -1.076 28.627 29.700 0.005 0.000 1.031 187 E HN 0.123 nan 8.360 nan 0.000 0.476 188 T N 4.079 118.640 114.554 0.012 0.000 2.817 188 T HA 0.318 4.669 4.350 0.001 0.000 0.295 188 T C -2.327 172.379 174.700 0.010 0.000 0.958 188 T CA -0.884 61.220 62.100 0.007 0.000 1.157 188 T CB 1.101 69.970 68.868 0.002 0.000 0.898 188 T HN 0.164 nan 8.240 nan 0.000 0.536 189 P HA 0.242 nan 4.420 nan 0.000 0.272 189 P C 0.662 177.965 177.300 0.006 0.000 1.230 189 P CA -0.402 62.700 63.100 0.003 0.000 0.788 189 P CB 0.456 32.154 31.700 -0.002 0.000 0.949 190 A N 1.852 124.676 122.820 0.007 0.000 1.903 190 A HA -0.309 4.011 4.320 0.001 0.000 0.219 190 A C 2.207 179.795 177.584 0.006 0.000 1.191 190 A CA 2.311 54.354 52.037 0.011 0.000 0.638 190 A CB -1.535 17.470 19.000 0.007 0.000 0.823 190 A HN 0.566 nan 8.150 nan 0.000 0.451 191 Q N -0.505 119.295 119.800 0.000 0.000 2.170 191 Q HA -0.014 4.327 4.340 0.001 0.000 0.203 191 Q C 1.990 177.989 176.000 -0.001 0.000 0.976 191 Q CA 2.048 57.851 55.803 -0.001 0.000 0.858 191 Q CB -0.540 28.196 28.738 -0.004 0.000 0.907 191 Q HN 0.605 nan 8.270 nan 0.000 0.433 192 A N -0.191 122.627 122.820 -0.003 0.000 1.930 192 A HA -0.042 4.279 4.320 0.001 0.000 0.215 192 A C 2.049 179.626 177.584 -0.012 0.000 1.176 192 A CA 1.052 53.085 52.037 -0.007 0.000 0.632 192 A CB -0.558 18.437 19.000 -0.008 0.000 0.819 192 A HN 0.440 nan 8.150 nan 0.000 0.445 193 I N 0.062 120.626 120.570 -0.011 0.000 2.127 193 I HA -0.331 3.840 4.170 0.001 0.000 0.241 193 I C 2.997 179.108 176.117 -0.009 0.000 1.075 193 I CA 1.307 62.595 61.300 -0.021 0.000 1.334 193 I CB -0.463 37.529 38.000 -0.015 0.000 1.040 193 I HN 0.354 nan 8.210 nan 0.000 0.405 194 A N 0.574 123.397 122.820 0.005 0.000 1.877 194 A HA -0.243 4.078 4.320 0.001 0.000 0.216 194 A C 1.975 179.565 177.584 0.009 0.000 1.186 194 A CA 2.170 54.216 52.037 0.015 0.000 0.620 194 A CB -0.673 18.338 19.000 0.018 0.000 0.822 194 A HN 0.361 nan 8.150 nan 0.000 0.443 195 D N -0.270 120.131 120.400 0.002 0.000 2.123 195 D HA -0.137 4.504 4.640 0.001 0.000 0.196 195 D C 1.943 178.240 176.300 -0.004 0.000 0.992 195 D CA 1.615 55.614 54.000 -0.002 0.000 0.833 195 D CB -0.364 40.433 40.800 -0.004 0.000 0.954 195 D HN 0.676 nan 8.370 nan 0.000 0.455 196 E N -0.351 119.844 120.200 -0.009 0.000 2.158 196 E HA -0.076 4.275 4.350 0.001 0.000 0.191 196 E C 1.977 178.571 176.600 -0.009 0.000 0.982 196 E CA 0.005 56.396 56.400 -0.014 0.000 0.823 196 E CB 0.065 29.750 29.700 -0.024 0.000 0.766 196 E HN 0.085 nan 8.360 nan 0.000 0.468 197 L N 1.051 122.274 121.223 -0.002 0.000 2.056 197 L HA -0.115 4.226 4.340 0.001 0.000 0.207 197 L C 2.139 179.024 176.870 0.025 0.000 1.078 197 L CA 1.232 56.085 54.840 0.021 0.000 0.749 197 L CB -0.457 41.631 42.059 0.049 0.000 0.901 197 L HN 0.127 nan 8.230 nan 0.000 0.433 198 L N -0.174 121.059 121.223 0.016 0.000 2.042 198 L HA -0.212 4.129 4.340 0.001 0.000 0.210 198 L C 2.481 179.350 176.870 -0.002 0.000 1.076 198 L CA 2.188 57.032 54.840 0.007 0.000 0.749 198 L CB -0.807 41.254 42.059 0.004 0.000 0.893 198 L HN 0.496 nan 8.230 nan 0.000 0.432 199 E N -0.184 120.013 120.200 -0.005 0.000 2.077 199 E HA -0.166 4.185 4.350 0.001 0.000 0.193 199 E C 2.075 178.669 176.600 -0.010 0.000 0.989 199 E CA 1.516 57.910 56.400 -0.010 0.000 0.800 199 E CB -0.384 29.309 29.700 -0.012 0.000 0.746 199 E HN 0.532 nan 8.360 nan 0.000 0.452 200 A N 0.838 123.655 122.820 -0.005 0.000 1.933 200 A HA -0.029 4.292 4.320 0.001 0.000 0.218 200 A C 2.459 180.042 177.584 -0.001 0.000 1.175 200 A CA 2.009 54.044 52.037 -0.003 0.000 0.628 200 A CB -1.038 17.963 19.000 0.002 0.000 0.814 200 A HN 0.409 nan 8.150 nan 0.000 0.444 201 A N -0.330 122.491 122.820 0.003 0.000 1.902 201 A HA -0.047 4.273 4.320 0.001 0.000 0.217 201 A C 2.168 179.742 177.584 -0.016 0.000 1.181 201 A CA 1.501 53.535 52.037 -0.005 0.000 0.623 201 A CB -0.567 18.428 19.000 -0.007 0.000 0.818 201 A HN 0.473 nan 8.150 nan 0.000 0.443 202 L N -0.675 120.537 121.223 -0.018 0.000 2.093 202 L HA -0.145 4.196 4.340 0.001 0.000 0.208 202 L C 2.517 179.365 176.870 -0.037 0.000 1.085 202 L CA 0.931 55.754 54.840 -0.029 0.000 0.755 202 L CB -0.408 41.634 42.059 -0.028 0.000 0.904 202 L HN 0.250 nan 8.230 nan 0.000 0.435 203 V N -0.051 119.846 119.914 -0.029 0.000 2.343 203 V HA -0.285 3.836 4.120 0.001 0.000 0.247 203 V C 2.726 178.801 176.094 -0.031 0.000 1.051 203 V CA 1.728 64.010 62.300 -0.031 0.000 1.036 203 V CB -0.836 30.973 31.823 -0.023 0.000 0.654 203 V HN 0.487 nan 8.190 nan 0.000 0.451 204 A N -0.486 122.320 122.820 -0.024 0.000 1.940 204 A HA -0.233 4.088 4.320 0.001 0.000 0.219 204 A C 1.744 179.310 177.584 -0.030 0.000 1.176 204 A CA 1.971 53.996 52.037 -0.021 0.000 0.631 204 A CB -0.446 18.547 19.000 -0.012 0.000 0.814 204 A HN 0.517 nan 8.150 nan 0.000 0.446 205 D N 0.216 120.594 120.400 -0.037 0.000 2.370 205 D HA 0.124 4.764 4.640 0.001 0.000 0.230 205 D C -0.382 175.869 176.300 -0.081 0.000 1.143 205 D CA 0.113 54.083 54.000 -0.050 0.000 0.834 205 D CB -0.174 40.600 40.800 -0.042 0.000 0.944 205 D HN 0.312 nan 8.370 nan 0.000 0.504 206 D N -0.275 120.081 120.400 -0.074 0.000 2.792 206 D HA -0.212 4.429 4.640 0.001 0.000 0.231 206 D C 1.246 177.464 176.300 -0.137 0.000 1.160 206 D CA 1.222 55.166 54.000 -0.093 0.000 0.697 206 D CB -1.098 39.647 40.800 -0.093 0.000 1.070 206 D HN 0.510 nan 8.370 nan 0.000 0.426 207 G N -0.142 108.583 108.800 -0.125 0.000 2.179 207 G HA2 -0.364 3.597 3.960 0.001 0.000 0.260 207 G HA3 -0.364 3.597 3.960 0.001 0.000 0.260 207 G C 0.295 175.048 174.900 -0.246 0.000 0.977 207 G CA 0.380 45.393 45.100 -0.145 0.000 0.641 207 G HN 0.479 nan 8.290 nan 0.000 0.533 208 R N 0.415 120.740 120.500 -0.292 0.000 2.363 208 R HA 0.611 4.952 4.340 0.001 0.000 0.297 208 R C 0.527 176.776 176.300 -0.084 0.000 1.208 208 R CA -0.019 55.835 56.100 -0.409 0.000 1.121 208 R CB 1.304 31.168 30.300 -0.727 0.000 1.124 208 R HN 0.564 nan 8.270 nan 0.000 0.561 209 A N 1.306 124.147 122.820 0.035 0.000 2.566 209 A HA 0.130 4.451 4.320 0.001 0.000 0.245 209 A C 1.400 179.033 177.584 0.081 0.000 1.056 209 A CA 0.483 52.550 52.037 0.051 0.000 0.757 209 A CB 0.237 19.272 19.000 0.059 0.000 0.979 209 A HN 0.902 nan 8.150 nan 0.000 0.508 210 G N 0.947 109.772 108.800 0.042 0.000 2.572 210 G HA2 0.254 4.215 3.960 0.001 0.000 0.216 210 G HA3 0.254 4.215 3.960 0.001 0.000 0.216 210 G C 0.298 175.228 174.900 0.050 0.000 1.133 210 G CA 1.131 46.258 45.100 0.045 0.000 0.791 210 G HN 0.843 nan 8.290 nan 0.000 0.538 211 D N -1.559 118.868 120.400 0.046 0.000 2.639 211 D HA 0.220 4.861 4.640 0.001 0.000 0.271 211 D C -0.978 175.353 176.300 0.050 0.000 1.254 211 D CA -0.764 53.263 54.000 0.044 0.000 0.810 211 D CB 1.106 41.919 40.800 0.023 0.000 1.351 211 D HN -0.182 nan 8.370 nan 0.000 0.427 215 V N 2.720 122.651 119.914 0.028 0.000 2.487 215 V HA 0.706 4.827 4.120 0.001 0.000 0.298 215 V C -0.428 175.694 176.094 0.047 0.000 1.028 215 V CA -0.778 61.550 62.300 0.047 0.000 0.860 215 V CB 1.917 33.771 31.823 0.051 0.000 0.991 215 V HN 0.765 nan 8.190 nan 0.000 0.427 216 V N 5.380 125.329 119.914 0.059 0.000 2.409 216 V HA 0.573 4.694 4.120 0.001 0.000 0.291 216 V C -0.341 175.790 176.094 0.063 0.000 1.020 216 V CA -0.569 61.764 62.300 0.055 0.000 0.848 216 V CB 1.897 33.753 31.823 0.055 0.000 0.990 216 V HN 0.615 nan 8.190 nan 0.000 0.430 217 V N 6.001 125.945 119.914 0.050 0.000 2.487 217 V HA 0.522 4.643 4.120 0.001 0.000 0.298 217 V C -0.586 175.531 176.094 0.038 0.000 1.028 217 V CA -0.634 61.697 62.300 0.051 0.000 0.860 217 V CB 1.866 33.715 31.823 0.044 0.000 0.991 217 V HN 0.681 nan 8.190 nan 0.000 0.427 218 L N 5.517 126.762 121.223 0.037 0.000 2.313 218 L HA 0.699 5.040 4.340 0.001 0.000 0.283 218 L C -0.316 176.563 176.870 0.015 0.000 1.013 218 L CA -0.122 54.731 54.840 0.023 0.000 0.816 218 L CB 1.307 43.381 42.059 0.026 0.000 1.236 218 L HN 0.700 nan 8.230 nan 0.000 0.419 219 R N 5.099 125.604 120.500 0.008 0.000 2.513 219 R HA 0.637 4.978 4.340 0.001 0.000 0.301 219 R C -1.652 174.644 176.300 -0.006 0.000 0.968 219 R CA -0.653 55.448 56.100 0.002 0.000 0.872 219 R CB 1.176 31.484 30.300 0.014 0.000 1.177 219 R HN 0.728 nan 8.270 nan 0.000 0.444 220 L N 5.486 126.700 121.223 -0.015 0.000 2.295 220 L HA 0.607 4.948 4.340 0.001 0.000 0.285 220 L C 0.213 177.076 176.870 -0.012 0.000 1.035 220 L CA -0.695 54.139 54.840 -0.009 0.000 0.806 220 L CB 1.372 43.427 42.059 -0.007 0.000 1.214 220 L HN 0.660 nan 8.230 nan 0.000 0.426 221 R N 1.089 121.585 120.500 -0.007 0.000 2.869 221 R HA 0.518 4.859 4.340 0.001 0.000 0.263 221 R C -0.891 175.407 176.300 -0.003 0.000 1.066 221 R CA -1.061 55.035 56.100 -0.006 0.000 0.960 221 R CB 0.941 31.238 30.300 -0.005 0.000 1.221 221 R HN 0.368 nan 8.270 nan 0.000 0.474 222 N N 0.016 118.714 118.700 -0.003 0.000 2.415 222 N HA 0.069 4.810 4.740 0.001 0.000 0.248 222 N C -0.410 175.100 175.510 0.000 0.000 1.271 222 N CA -0.128 52.922 53.050 -0.001 0.000 0.913 222 N CB 1.023 39.509 38.487 -0.001 0.000 1.129 222 N HN 0.253 nan 8.380 nan 0.000 0.444 223 V N 1.470 121.385 119.914 0.002 0.000 2.439 223 V HA 0.028 4.149 4.120 0.001 0.000 0.271 223 V C 1.048 177.143 176.094 0.001 0.000 1.040 223 V CA 0.430 62.731 62.300 0.002 0.000 1.002 223 V CB 0.379 32.205 31.823 0.005 0.000 1.000 223 V HN 0.715 nan 8.190 nan 0.000 0.477 224 E N 3.117 123.317 120.200 -0.001 0.000 3.306 224 E HA 0.405 4.756 4.350 0.001 0.000 0.197 224 E C 0.195 176.794 176.600 -0.001 0.000 0.980 224 E CA 0.202 56.602 56.400 -0.001 0.000 1.259 224 E CB 0.566 30.265 29.700 -0.001 0.000 1.112 224 E HN 0.868 nan 8.360 nan 0.000 0.458 225 E N -0.023 120.177 120.200 -0.001 0.000 2.260 225 E HA 0.308 4.659 4.350 0.001 0.000 0.266 225 E C 0.236 176.836 176.600 0.001 0.000 0.887 225 E CA -0.437 55.962 56.400 -0.001 0.000 0.777 225 E CB 1.429 31.127 29.700 -0.003 0.000 1.205 225 E HN 0.056 nan 8.360 nan 0.000 0.414 226 V N 0.854 120.770 119.914 0.002 0.000 2.649 226 V HA 0.024 4.145 4.120 0.001 0.000 0.248 226 V C 1.137 177.234 176.094 0.005 0.000 1.054 226 V CA 1.577 63.880 62.300 0.003 0.000 1.073 226 V CB 0.136 31.960 31.823 0.003 0.000 0.699 226 V HN 0.786 nan 8.190 nan 0.000 0.463 227 E N 2.240 122.442 120.200 0.004 0.000 2.283 227 E HA 0.199 4.550 4.350 0.001 0.000 0.278 227 E C -2.336 174.268 176.600 0.007 0.000 1.027 227 E CA -2.363 54.041 56.400 0.006 0.000 0.843 227 E CB 1.069 30.772 29.700 0.005 0.000 1.062 227 E HN 0.142 nan 8.360 nan 0.000 0.401 228 P HA 0.187 nan 4.420 nan 0.000 0.231 228 P C -0.740 176.568 177.300 0.014 0.000 1.811 228 P CA 0.093 63.201 63.100 0.015 0.000 1.051 228 P CB -0.375 31.337 31.700 0.020 0.000 1.951 229 I N 2.542 123.116 120.570 0.007 0.000 2.365 229 I HA 0.279 4.450 4.170 0.001 0.000 0.291 229 I C 1.035 177.151 176.117 -0.002 0.000 1.004 229 I CA -0.750 60.553 61.300 0.005 0.000 1.311 229 I CB 1.272 39.272 38.000 0.001 0.000 1.401 229 I HN -0.023 nan 8.210 nan 0.000 0.491 230 R N 6.341 126.842 120.500 0.001 0.000 2.407 230 R HA 0.636 4.977 4.340 0.001 0.000 0.303 230 R C -0.558 175.726 176.300 -0.027 0.000 0.981 230 R CA -0.689 55.400 56.100 -0.019 0.000 0.905 230 R CB 1.694 31.998 30.300 0.008 0.000 1.099 230 R HN 0.609 nan 8.270 nan 0.000 0.459 234 L N 1.112 122.335 121.223 -0.000 0.000 2.386 234 L HA 0.934 5.275 4.340 0.001 0.000 0.271 234 L C -0.603 176.270 176.870 0.005 0.000 0.993 234 L CA 0.257 55.099 54.840 0.004 0.000 0.819 234 L CB 2.370 44.433 42.059 0.007 0.000 1.294 234 L HN 0.726 nan 8.230 nan 0.000 0.414 235 T N 4.068 118.626 114.554 0.006 0.000 2.841 235 T HA 0.639 4.990 4.350 0.001 0.000 0.285 235 T C -1.133 173.574 174.700 0.011 0.000 0.991 235 T CA -0.394 61.710 62.100 0.007 0.000 0.966 235 T CB 1.622 70.493 68.868 0.005 0.000 0.962 235 T HN 0.343 nan 8.240 nan 0.000 0.438 236 V N 6.000 125.922 119.914 0.013 0.000 2.325 236 V HA 0.386 4.507 4.120 0.001 0.000 0.280 236 V C -1.892 174.212 176.094 0.018 0.000 1.016 236 V CA -1.494 60.817 62.300 0.019 0.000 0.818 236 V CB 0.921 32.757 31.823 0.022 0.000 1.019 236 V HN 0.754 nan 8.190 nan 0.000 0.434 237 P HA 0.505 nan 4.420 nan 0.000 0.277 237 P C 0.057 177.371 177.300 0.023 0.000 1.240 237 P CA -0.394 62.715 63.100 0.016 0.000 0.798 237 P CB 1.049 32.755 31.700 0.010 0.000 0.979 238 L N -1.117 120.119 121.223 0.022 0.000 3.533 238 L HA -0.165 4.176 4.340 0.001 0.000 0.477 238 L C 0.837 177.726 176.870 0.031 0.000 1.306 238 L CA 0.258 55.114 54.840 0.027 0.000 0.850 238 L CB -2.187 39.892 42.059 0.035 0.000 1.654 238 L HN 0.716 nan 8.230 nan 0.000 0.863 239 G N 0.000 108.814 108.800 0.023 0.000 5.446 239 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 239 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 239 G CA 0.000 45.112 45.100 0.020 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925