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 2ifa_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNFLDLQKQR RSIYALGKTV DLSKAELVAL IQNAIKQAPS AFNSQTSRAL DATA SEQUENCE VLFGQDSQDF WNKIAYSELE KVTPAEAFAG TKAKLESFAA GVGTILLFED DATA SEQUENCE QAVVRNLEEN FPLYAENFQP WSEQAHGIAL YAIWLALAEQ NIGXSVQHYN DATA SEQUENCE PLVDAQVAEK YDLPTNWKXR AQIPFGSIEA PAGEKEFXAD QERFKVFGDL DATA SEQUENCE E 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.021 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 N N 1.490 120.207 118.700 0.028 0.000 2.906 3 N HA 0.601 5.341 4.740 -0.001 0.000 0.327 3 N C 0.468 176.043 175.510 0.109 0.000 1.344 3 N CA -1.346 51.744 53.050 0.066 0.000 0.823 3 N CB -0.352 38.173 38.487 0.063 0.000 1.351 3 N HN 0.386 nan 8.380 nan 0.000 0.604 4 F N 0.078 120.015 119.950 -0.021 0.000 2.091 4 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 4 F C 1.793 177.583 175.800 -0.016 0.000 1.103 4 F CA 1.278 59.265 58.000 -0.022 0.000 1.228 4 F CB -0.337 38.654 39.000 -0.016 0.000 0.984 4 F HN 0.352 nan 8.300 nan 0.000 0.477 5 L N 0.481 121.660 121.223 -0.073 0.000 2.051 5 L HA -0.288 4.052 4.340 -0.001 0.000 0.214 5 L C 2.183 178.946 176.870 -0.178 0.000 1.076 5 L CA 2.216 56.951 54.840 -0.174 0.000 0.758 5 L CB -1.457 40.565 42.059 -0.062 0.000 0.890 5 L HN 0.224 nan 8.230 nan 0.000 0.433 6 D N -0.657 119.682 120.400 -0.102 0.000 2.117 6 D HA -0.210 4.430 4.640 -0.001 0.000 0.197 6 D C 2.157 178.388 176.300 -0.114 0.000 0.987 6 D CA 0.962 54.913 54.000 -0.082 0.000 0.829 6 D CB -0.090 40.686 40.800 -0.040 0.000 0.961 6 D HN 0.232 nan 8.370 nan 0.000 0.460 7 L N 1.131 122.271 121.223 -0.139 0.000 2.131 7 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 7 L C 2.170 178.886 176.870 -0.256 0.000 1.092 7 L CA 1.578 56.326 54.840 -0.154 0.000 0.759 7 L CB -0.472 41.529 42.059 -0.096 0.000 0.903 7 L HN -0.037 nan 8.230 nan 0.000 0.435 8 Q N -0.523 119.029 119.800 -0.413 0.000 2.079 8 Q HA -0.225 4.114 4.340 -0.001 0.000 0.200 8 Q C 2.160 178.041 176.000 -0.199 0.000 0.974 8 Q CA 1.871 57.445 55.803 -0.381 0.000 0.840 8 Q CB -0.110 28.348 28.738 -0.466 0.000 0.898 8 Q HN 0.532 nan 8.270 nan 0.000 0.430 9 K N 0.466 120.777 120.400 -0.148 0.000 2.211 9 K HA -0.177 4.143 4.320 -0.001 0.000 0.203 9 K C 2.043 178.604 176.600 -0.066 0.000 1.050 9 K CA 0.914 57.157 56.287 -0.074 0.000 0.945 9 K CB -0.004 32.463 32.500 -0.054 0.000 0.732 9 K HN 0.191 nan 8.250 nan 0.000 0.451 10 Q N 1.057 120.808 119.800 -0.082 0.000 2.083 10 Q HA -0.079 4.260 4.340 -0.001 0.000 0.198 10 Q C 0.649 176.609 176.000 -0.067 0.000 0.969 10 Q CA 0.598 56.367 55.803 -0.057 0.000 0.838 10 Q CB 0.266 28.974 28.738 -0.050 0.000 0.900 10 Q HN 0.073 nan 8.270 nan 0.000 0.436 11 R N 1.468 121.893 120.500 -0.124 0.000 2.421 11 R HA 0.031 4.371 4.340 -0.001 0.000 0.305 11 R C -0.916 175.244 176.300 -0.234 0.000 1.039 11 R CA 0.463 56.451 56.100 -0.187 0.000 1.003 11 R CB 0.299 30.409 30.300 -0.317 0.000 0.959 11 R HN 0.072 nan 8.270 nan 0.000 0.427 12 R N 1.794 122.211 120.500 -0.138 0.000 2.781 12 R HA 0.233 4.572 4.340 -0.001 0.000 0.269 12 R C -0.952 175.421 176.300 0.123 0.000 1.025 12 R CA -0.892 55.156 56.100 -0.087 0.000 0.914 12 R CB 1.888 32.181 30.300 -0.012 0.000 1.236 12 R HN 0.562 nan 8.270 nan 0.000 0.465 13 S N 1.736 117.528 115.700 0.154 0.000 2.481 13 S HA 0.359 4.829 4.470 -0.001 0.000 0.276 13 S C 0.244 174.769 174.600 -0.125 0.000 1.247 13 S CA -0.397 57.902 58.200 0.164 0.000 1.053 13 S CB 0.149 63.422 63.200 0.121 0.000 0.925 13 S HN 0.202 nan 8.310 nan 0.000 0.491 14 I N 3.981 124.442 120.570 -0.181 0.000 2.355 14 I HA 0.226 4.396 4.170 -0.001 0.000 0.288 14 I C -0.362 175.587 176.117 -0.280 0.000 0.999 14 I CA -0.485 60.732 61.300 -0.138 0.000 1.163 14 I CB 0.776 38.782 38.000 0.010 0.000 1.316 14 I HN 0.670 nan 8.210 nan 0.000 0.454 15 Y N 3.810 124.181 120.300 0.117 0.000 2.458 15 Y HA 0.404 4.954 4.550 -0.001 0.000 0.256 15 Y C 1.235 177.162 175.900 0.044 0.000 1.159 15 Y CA -0.237 57.926 58.100 0.106 0.000 1.261 15 Y CB 0.509 39.026 38.460 0.094 0.000 1.119 15 Y HN 0.618 nan 8.280 nan 0.000 0.524 16 A N 1.344 124.243 122.820 0.132 0.000 2.644 16 A HA 0.590 4.910 4.320 -0.001 0.000 0.343 16 A C -0.675 176.939 177.584 0.050 0.000 1.324 16 A CA -0.418 51.664 52.037 0.075 0.000 0.846 16 A CB -0.462 18.579 19.000 0.069 0.000 1.128 16 A HN 0.256 nan 8.150 nan 0.000 0.484 17 L N 1.626 122.871 121.223 0.036 0.000 2.360 17 L HA 0.769 5.109 4.340 -0.001 0.000 0.271 17 L C 0.963 177.841 176.870 0.014 0.000 1.057 17 L CA -0.522 54.334 54.840 0.027 0.000 0.803 17 L CB 1.868 43.938 42.059 0.018 0.000 1.207 17 L HN 0.656 nan 8.230 nan 0.000 0.445 18 G N 0.289 109.101 108.800 0.020 0.000 3.108 18 G HA2 0.415 4.375 3.960 -0.001 0.000 0.268 18 G HA3 0.415 4.375 3.960 -0.001 0.000 0.268 18 G C -0.215 174.692 174.900 0.013 0.000 1.361 18 G CA -0.305 44.804 45.100 0.015 0.000 1.047 18 G HN 0.507 nan 8.290 nan 0.000 0.540 19 K N -0.904 119.505 120.400 0.015 0.000 2.355 19 K HA 0.205 4.525 4.320 -0.001 0.000 0.198 19 K C 1.132 177.748 176.600 0.027 0.000 1.039 19 K CA 0.096 56.392 56.287 0.017 0.000 1.075 19 K CB 0.514 33.022 32.500 0.014 0.000 0.870 19 K HN 0.369 nan 8.250 nan 0.000 0.540 20 T N 1.192 115.764 114.554 0.030 0.000 3.455 20 T HA 0.264 4.613 4.350 -0.001 0.000 0.286 20 T C -0.973 173.754 174.700 0.045 0.000 1.157 20 T CA -0.329 61.790 62.100 0.032 0.000 1.090 20 T CB -0.481 68.403 68.868 0.026 0.000 1.112 20 T HN -0.155 nan 8.240 nan 0.000 0.779 21 V N 5.673 125.619 119.914 0.053 0.000 2.444 21 V HA 0.298 4.417 4.120 -0.001 0.000 0.294 21 V C 0.331 176.455 176.094 0.050 0.000 1.022 21 V CA -1.052 61.290 62.300 0.069 0.000 0.850 21 V CB 1.795 33.686 31.823 0.114 0.000 0.992 21 V HN 0.868 nan 8.190 nan 0.000 0.426 22 D N 4.338 124.763 120.400 0.042 0.000 2.856 22 D HA 0.222 4.862 4.640 -0.001 0.000 0.242 22 D C -0.210 176.106 176.300 0.026 0.000 1.226 22 D CA 0.173 54.190 54.000 0.028 0.000 0.855 22 D CB -0.022 40.792 40.800 0.023 0.000 1.065 22 D HN 0.348 nan 8.370 nan 0.000 0.462 23 L N 0.494 121.737 121.223 0.033 0.000 2.381 23 L HA 0.397 4.737 4.340 -0.001 0.000 0.268 23 L C 0.318 177.188 176.870 0.001 0.000 0.997 23 L CA -1.110 53.745 54.840 0.026 0.000 0.818 23 L CB 2.132 44.221 42.059 0.050 0.000 1.310 23 L HN 0.141 nan 8.230 nan 0.000 0.416 24 S N 1.171 116.858 115.700 -0.021 0.000 2.632 24 S HA 0.180 4.650 4.470 -0.001 0.000 0.267 24 S C 0.907 175.436 174.600 -0.119 0.000 1.276 24 S CA -0.491 57.669 58.200 -0.066 0.000 0.998 24 S CB 1.556 64.726 63.200 -0.051 0.000 0.953 24 S HN 0.765 nan 8.310 nan 0.000 0.547 25 K N 0.896 121.155 120.400 -0.234 0.000 2.044 25 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 25 K C 2.196 178.706 176.600 -0.149 0.000 1.049 25 K CA 1.555 57.594 56.287 -0.413 0.000 0.927 25 K CB -0.990 31.220 32.500 -0.483 0.000 0.713 25 K HN 0.778 nan 8.250 nan 0.000 0.443 26 A N 1.242 124.015 122.820 -0.079 0.000 1.940 26 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 26 A C 1.850 179.438 177.584 0.006 0.000 1.176 26 A CA 1.860 53.887 52.037 -0.016 0.000 0.631 26 A CB -0.470 18.522 19.000 -0.014 0.000 0.814 26 A HN 0.542 nan 8.150 nan 0.000 0.446 27 E N -0.331 119.867 120.200 -0.002 0.000 2.107 27 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 27 E C 1.963 178.585 176.600 0.037 0.000 0.982 27 E CA 0.973 57.382 56.400 0.014 0.000 0.809 27 E CB -0.241 29.465 29.700 0.009 0.000 0.756 27 E HN 0.636 nan 8.360 nan 0.000 0.459 28 L N 0.510 121.772 121.223 0.065 0.000 2.056 28 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 28 L C 2.491 179.448 176.870 0.145 0.000 1.078 28 L CA 0.617 55.538 54.840 0.135 0.000 0.749 28 L CB -0.400 41.844 42.059 0.309 0.000 0.901 28 L HN 0.033 nan 8.230 nan 0.000 0.433 29 V N 0.304 120.330 119.914 0.187 0.000 2.287 29 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 29 V C 2.784 178.922 176.094 0.073 0.000 1.053 29 V CA 1.978 64.377 62.300 0.165 0.000 1.027 29 V CB -0.899 31.029 31.823 0.175 0.000 0.646 29 V HN 0.490 nan 8.190 nan 0.000 0.447 30 A N -0.722 122.129 122.820 0.051 0.000 1.902 30 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 30 A C 2.287 179.877 177.584 0.009 0.000 1.181 30 A CA 1.924 53.977 52.037 0.026 0.000 0.623 30 A CB -0.548 18.464 19.000 0.020 0.000 0.818 30 A HN 0.479 nan 8.150 nan 0.000 0.443 31 L N -0.467 120.759 121.223 0.006 0.000 2.017 31 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 31 L C 2.472 179.317 176.870 -0.042 0.000 1.073 31 L CA 1.757 56.587 54.840 -0.017 0.000 0.745 31 L CB -0.319 41.727 42.059 -0.021 0.000 0.894 31 L HN 0.444 nan 8.230 nan 0.000 0.432 32 I N -0.551 119.985 120.570 -0.056 0.000 2.142 32 I HA -0.348 3.822 4.170 -0.001 0.000 0.240 32 I C 2.645 178.731 176.117 -0.052 0.000 1.078 32 I CA 1.376 62.622 61.300 -0.090 0.000 1.343 32 I CB -0.374 37.551 38.000 -0.125 0.000 1.046 32 I HN 0.365 nan 8.210 nan 0.000 0.405 33 Q N 0.530 120.318 119.800 -0.021 0.000 2.061 33 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 33 Q C 2.095 178.087 176.000 -0.013 0.000 0.984 33 Q CA 1.492 57.290 55.803 -0.009 0.000 0.846 33 Q CB -0.275 28.470 28.738 0.012 0.000 0.902 33 Q HN 0.497 nan 8.270 nan 0.000 0.421 34 N N 0.409 119.102 118.700 -0.012 0.000 2.149 34 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 34 N C 1.681 177.178 175.510 -0.022 0.000 1.019 34 N CA 1.315 54.357 53.050 -0.014 0.000 0.857 34 N CB -0.142 38.338 38.487 -0.011 0.000 0.997 34 N HN 0.231 nan 8.380 nan 0.000 0.426 35 A N 1.027 123.829 122.820 -0.029 0.000 1.969 35 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 35 A C 2.280 179.846 177.584 -0.031 0.000 1.169 35 A CA 0.726 52.743 52.037 -0.034 0.000 0.635 35 A CB -0.396 18.578 19.000 -0.044 0.000 0.810 35 A HN 0.189 nan 8.150 nan 0.000 0.445 36 I N -0.695 119.856 120.570 -0.031 0.000 2.286 36 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 36 I C 2.327 178.431 176.117 -0.021 0.000 1.104 36 I CA 1.299 62.582 61.300 -0.028 0.000 1.397 36 I CB -0.235 37.746 38.000 -0.031 0.000 1.072 36 I HN 0.267 nan 8.210 nan 0.000 0.417 37 K N 0.203 120.592 120.400 -0.018 0.000 2.097 37 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 37 K C 2.079 178.669 176.600 -0.018 0.000 1.049 37 K CA 1.097 57.375 56.287 -0.015 0.000 0.933 37 K CB -0.131 32.362 32.500 -0.011 0.000 0.717 37 K HN 0.094 nan 8.250 nan 0.000 0.442 38 Q N 0.422 120.209 119.800 -0.022 0.000 2.378 38 Q HA 0.119 4.458 4.340 -0.001 0.000 0.205 38 Q C -0.196 175.788 176.000 -0.027 0.000 0.954 38 Q CA 0.324 56.111 55.803 -0.027 0.000 0.901 38 Q CB 0.160 28.879 28.738 -0.031 0.000 0.981 38 Q HN 0.269 nan 8.270 nan 0.000 0.483 39 A N 2.788 125.597 122.820 -0.020 0.000 2.451 39 A HA 0.346 4.666 4.320 -0.001 0.000 0.266 39 A C -2.069 175.507 177.584 -0.013 0.000 1.119 39 A CA -1.129 50.902 52.037 -0.011 0.000 0.786 39 A CB -0.336 18.664 19.000 -0.001 0.000 1.061 39 A HN 0.129 nan 8.150 nan 0.000 0.503 40 P HA 0.223 nan 4.420 nan 0.000 0.271 40 P C -0.320 176.967 177.300 -0.022 0.000 1.218 40 P CA 0.075 63.156 63.100 -0.032 0.000 0.780 40 P CB 1.090 32.761 31.700 -0.049 0.000 0.901 41 S N 0.166 115.850 115.700 -0.027 0.000 2.564 41 S HA 0.673 5.143 4.470 -0.001 0.000 0.274 41 S C -0.414 174.167 174.600 -0.030 0.000 1.124 41 S CA -1.007 57.189 58.200 -0.008 0.000 0.869 41 S CB 1.327 64.545 63.200 0.030 0.000 1.105 41 S HN 0.607 nan 8.310 nan 0.000 0.472 42 A N 1.363 124.161 122.820 -0.037 0.000 2.561 42 A HA 0.463 4.783 4.320 -0.001 0.000 0.251 42 A C 0.282 178.011 177.584 0.242 0.000 1.062 42 A CA -0.002 52.001 52.037 -0.056 0.000 0.761 42 A CB -1.436 17.467 19.000 -0.162 0.000 0.986 42 A HN 1.503 nan 8.150 nan 0.000 0.510 43 F N 0.545 120.363 119.950 -0.220 0.000 3.069 43 F HA -0.260 4.267 4.527 -0.000 0.000 0.285 43 F C 1.001 176.762 175.800 -0.066 0.000 0.827 43 F CA 1.257 59.179 58.000 -0.130 0.000 1.108 43 F CB -2.302 36.650 39.000 -0.081 0.000 1.252 43 F HN 0.953 nan 8.300 nan 0.000 0.483 44 N N -0.770 117.969 118.700 0.064 0.000 2.735 44 N HA -0.266 4.474 4.740 -0.001 0.000 0.248 44 N C 1.033 176.587 175.510 0.073 0.000 1.083 44 N CA 1.005 54.077 53.050 0.038 0.000 0.703 44 N CB -0.963 37.530 38.487 0.010 0.000 1.005 44 N HN 0.584 nan 8.380 nan 0.000 0.550 45 S N -0.867 114.898 115.700 0.108 0.000 2.447 45 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 45 S C 0.695 175.329 174.600 0.057 0.000 1.006 45 S CA 1.072 59.331 58.200 0.097 0.000 0.957 45 S CB -0.257 63.017 63.200 0.124 0.000 0.773 45 S HN 0.550 nan 8.310 nan 0.000 0.507 46 Q N 1.078 120.904 119.800 0.043 0.000 2.423 46 Q HA -0.165 4.175 4.340 -0.001 0.000 0.332 46 Q C 0.721 176.721 176.000 0.000 0.000 1.355 46 Q CA 0.791 56.604 55.803 0.017 0.000 0.947 46 Q CB -2.443 26.300 28.738 0.009 0.000 1.189 46 Q HN 0.913 nan 8.270 nan 0.000 0.418 47 T N -4.798 109.765 114.554 0.014 0.000 3.160 47 T HA 0.089 4.439 4.350 -0.001 0.000 0.257 47 T C 0.729 175.392 174.700 -0.061 0.000 1.147 47 T CA 0.335 62.428 62.100 -0.011 0.000 1.064 47 T CB 0.360 69.250 68.868 0.036 0.000 0.949 47 T HN 0.227 nan 8.240 nan 0.000 0.526 48 S N 2.183 117.854 115.700 -0.048 0.000 2.548 48 S HA 0.499 4.969 4.470 -0.001 0.000 0.277 48 S C 0.111 174.601 174.600 -0.182 0.000 1.315 48 S CA -0.705 57.455 58.200 -0.067 0.000 1.050 48 S CB 0.505 63.696 63.200 -0.016 0.000 0.918 48 S HN 0.344 nan 8.310 nan 0.000 0.497 49 R N 1.076 121.418 120.500 -0.264 0.000 2.744 49 R HA 0.799 5.139 4.340 -0.001 0.000 0.279 49 R C -0.987 175.237 176.300 -0.126 0.000 0.977 49 R CA -0.772 55.026 56.100 -0.503 0.000 0.906 49 R CB 1.877 31.245 30.300 -1.553 0.000 1.197 49 R HN 0.653 nan 8.270 nan 0.000 0.463 50 A N 1.894 124.705 122.820 -0.015 0.000 2.486 50 A HA 0.630 4.949 4.320 -0.001 0.000 0.300 50 A C -1.650 176.071 177.584 0.228 0.000 1.048 50 A CA -0.623 51.504 52.037 0.151 0.000 0.696 50 A CB 1.727 20.743 19.000 0.028 0.000 1.278 50 A HN 0.472 nan 8.150 nan 0.000 0.405 51 L N 2.959 124.328 121.223 0.243 0.000 2.316 51 L HA 0.642 4.981 4.340 -0.001 0.000 0.280 51 L C -1.093 175.728 176.870 -0.082 0.000 1.006 51 L CA -0.297 54.602 54.840 0.097 0.000 0.836 51 L CB 1.484 43.620 42.059 0.127 0.000 1.221 51 L HN 0.430 nan 8.230 nan 0.000 0.418 52 V N 6.456 126.303 119.914 -0.112 0.000 2.407 52 V HA 0.417 4.536 4.120 -0.001 0.000 0.278 52 V C 0.189 176.079 176.094 -0.340 0.000 1.037 52 V CA -0.463 61.706 62.300 -0.217 0.000 0.900 52 V CB 1.223 32.943 31.823 -0.172 0.000 0.983 52 V HN 0.584 nan 8.190 nan 0.000 0.459 53 L N 5.321 126.290 121.223 -0.423 0.000 2.329 53 L HA 0.688 5.028 4.340 -0.001 0.000 0.279 53 L C -0.896 175.679 176.870 -0.491 0.000 1.014 53 L CA -0.257 54.377 54.840 -0.343 0.000 0.814 53 L CB 1.648 43.581 42.059 -0.209 0.000 1.257 53 L HN 0.444 nan 8.230 nan 0.000 0.424 54 F N -0.089 119.896 119.950 0.057 0.000 2.620 54 F HA 0.749 5.276 4.527 -0.001 0.000 0.320 54 F C 0.946 176.779 175.800 0.054 0.000 1.069 54 F CA 0.060 58.087 58.000 0.046 0.000 0.953 54 F CB 1.602 40.637 39.000 0.059 0.000 1.322 54 F HN 0.676 nan 8.300 nan 0.000 0.479 55 G N 1.086 110.048 108.800 0.270 0.000 2.611 55 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.301 55 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.301 55 G C 0.968 175.953 174.900 0.142 0.000 1.233 55 G CA 0.784 45.983 45.100 0.165 0.000 0.993 55 G HN 0.676 nan 8.290 nan 0.000 0.553 56 Q N -0.523 119.353 119.800 0.126 0.000 2.119 56 Q HA -0.093 4.247 4.340 -0.001 0.000 0.201 56 Q C 2.269 178.359 176.000 0.150 0.000 0.972 56 Q CA 1.596 57.470 55.803 0.118 0.000 0.847 56 Q CB -0.215 28.577 28.738 0.091 0.000 0.903 56 Q HN 0.634 nan 8.270 nan 0.000 0.433 57 D N -0.466 120.036 120.400 0.169 0.000 2.149 57 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 57 D C 1.852 178.279 176.300 0.212 0.000 0.990 57 D CA 1.208 55.336 54.000 0.213 0.000 0.839 57 D CB -0.035 40.903 40.800 0.229 0.000 0.948 57 D HN 0.124 nan 8.370 nan 0.000 0.460 58 S N 0.501 116.305 115.700 0.174 0.000 2.345 58 S HA -0.169 4.300 4.470 -0.001 0.000 0.220 58 S C 1.984 176.809 174.600 0.376 0.000 1.031 58 S CA 1.538 59.861 58.200 0.204 0.000 0.996 58 S CB -0.097 63.175 63.200 0.120 0.000 0.882 58 S HN 0.340 nan 8.310 nan 0.000 0.445 59 Q N -0.110 119.868 119.800 0.297 0.000 2.170 59 Q HA -0.107 4.232 4.340 -0.001 0.000 0.203 59 Q C 1.202 177.376 176.000 0.289 0.000 0.976 59 Q CA 1.569 57.563 55.803 0.319 0.000 0.858 59 Q CB -0.535 28.308 28.738 0.175 0.000 0.907 59 Q HN 0.407 nan 8.270 nan 0.000 0.433 60 D N 0.458 120.986 120.400 0.214 0.000 2.224 60 D HA -0.076 4.563 4.640 -0.001 0.000 0.205 60 D C 1.369 177.750 176.300 0.136 0.000 0.965 60 D CA 0.458 54.544 54.000 0.144 0.000 0.852 60 D CB -0.224 40.645 40.800 0.115 0.000 0.947 60 D HN 0.277 nan 8.370 nan 0.000 0.494 61 F N -0.297 119.681 119.950 0.045 0.000 2.126 61 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 61 F C 1.473 177.184 175.800 -0.148 0.000 1.096 61 F CA 1.423 59.353 58.000 -0.117 0.000 1.255 61 F CB -0.371 38.431 39.000 -0.330 0.000 0.997 61 F HN -0.026 nan 8.300 nan 0.000 0.479 62 W N 0.383 121.621 121.300 -0.104 0.000 2.480 62 W HA 0.035 4.695 4.660 -0.001 0.000 0.299 62 W C 2.145 178.629 176.519 -0.059 0.000 1.187 62 W CA 0.687 57.942 57.345 -0.150 0.000 1.347 62 W CB -0.829 28.720 29.460 0.149 0.000 1.121 62 W HN -0.150 nan 8.180 nan 0.000 0.533 63 N N 0.273 119.106 118.700 0.221 0.000 2.463 63 N HA -0.026 4.714 4.740 -0.001 0.000 0.181 63 N C 1.257 176.731 175.510 -0.060 0.000 1.078 63 N CA 0.918 54.009 53.050 0.068 0.000 0.902 63 N CB 0.055 38.536 38.487 -0.010 0.000 0.970 63 N HN 0.300 nan 8.380 nan 0.000 0.451 64 K N 0.388 120.786 120.400 -0.004 0.000 2.386 64 K HA 0.280 4.600 4.320 -0.001 0.000 0.237 64 K C 1.900 178.511 176.600 0.019 0.000 1.122 64 K CA -0.192 56.090 56.287 -0.009 0.000 0.838 64 K CB 0.206 32.702 32.500 -0.008 0.000 1.364 64 K HN -0.174 nan 8.250 nan 0.000 0.440 65 I N 1.699 122.233 120.570 -0.060 0.000 2.058 65 I HA -0.294 3.876 4.170 -0.001 0.000 0.235 65 I C 2.491 178.502 176.117 -0.178 0.000 1.053 65 I CA 1.690 62.929 61.300 -0.100 0.000 1.313 65 I CB -0.394 37.546 38.000 -0.100 0.000 1.039 65 I HN 0.308 nan 8.210 nan 0.000 0.396 66 A N -0.241 122.320 122.820 -0.432 0.000 1.940 66 A HA -0.300 4.020 4.320 -0.001 0.000 0.219 66 A C 2.319 179.771 177.584 -0.221 0.000 1.176 66 A CA 1.851 53.617 52.037 -0.453 0.000 0.631 66 A CB -1.186 17.367 19.000 -0.744 0.000 0.814 66 A HN 0.580 nan 8.150 nan 0.000 0.446 67 Y N 1.908 122.095 120.300 -0.189 0.000 2.097 67 Y HA -0.274 4.276 4.550 -0.001 0.000 0.282 67 Y C 2.957 178.849 175.900 -0.013 0.000 1.152 67 Y CA 2.330 60.404 58.100 -0.043 0.000 1.136 67 Y CB -0.435 38.037 38.460 0.020 0.000 0.975 67 Y HN 0.442 nan 8.280 nan 0.000 0.498 68 S N -0.474 115.352 115.700 0.210 0.000 2.383 68 S HA -0.169 4.301 4.470 -0.001 0.000 0.227 68 S C 1.799 176.369 174.600 -0.050 0.000 1.026 68 S CA 1.268 59.529 58.200 0.103 0.000 0.981 68 S CB -0.495 62.771 63.200 0.110 0.000 0.818 68 S HN 0.517 nan 8.310 nan 0.000 0.472 69 E N 1.488 121.650 120.200 -0.065 0.000 2.106 69 E HA 0.034 4.383 4.350 -0.001 0.000 0.192 69 E C 2.126 178.655 176.600 -0.119 0.000 0.984 69 E CA 0.846 57.199 56.400 -0.078 0.000 0.806 69 E CB -0.401 29.264 29.700 -0.059 0.000 0.750 69 E HN 0.555 nan 8.360 nan 0.000 0.458 70 L N 0.979 122.099 121.223 -0.172 0.000 2.131 70 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 70 L C 2.424 179.119 176.870 -0.292 0.000 1.087 70 L CA 1.072 55.800 54.840 -0.188 0.000 0.767 70 L CB -0.398 41.539 42.059 -0.203 0.000 0.917 70 L HN 0.155 nan 8.230 nan 0.000 0.441 71 E N 0.487 120.415 120.200 -0.453 0.000 2.463 71 E HA -0.238 4.112 4.350 -0.001 0.000 0.201 71 E C 1.606 177.882 176.600 -0.540 0.000 1.045 71 E CA 0.985 56.877 56.400 -0.847 0.000 0.872 71 E CB -0.049 29.012 29.700 -1.066 0.000 0.797 71 E HN 0.448 nan 8.360 nan 0.000 0.538 72 K N 0.445 120.663 120.400 -0.303 0.000 2.323 72 K HA 0.047 4.366 4.320 -0.001 0.000 0.197 72 K C 1.274 177.784 176.600 -0.151 0.000 1.043 72 K CA 0.807 56.977 56.287 -0.196 0.000 0.997 72 K CB 1.108 33.534 32.500 -0.123 0.000 0.807 72 K HN 0.171 nan 8.250 nan 0.000 0.497 73 V N -1.439 118.390 119.914 -0.142 0.000 2.940 73 V HA 0.316 4.436 4.120 -0.001 0.000 0.366 73 V C -0.546 175.495 176.094 -0.088 0.000 1.353 73 V CA -0.569 61.678 62.300 -0.087 0.000 1.232 73 V CB 0.276 32.073 31.823 -0.043 0.000 1.278 73 V HN -0.102 nan 8.190 nan 0.000 0.546 74 T N 1.795 116.261 114.554 -0.146 0.000 2.921 74 T HA 0.561 4.911 4.350 -0.001 0.000 0.297 74 T C -2.857 171.768 174.700 -0.125 0.000 1.013 74 T CA -0.959 61.072 62.100 -0.116 0.000 0.990 74 T CB 2.046 70.841 68.868 -0.121 0.000 1.023 74 T HN 0.175 nan 8.240 nan 0.000 0.447 75 P HA 0.237 nan 4.420 nan 0.000 0.266 75 P C 0.768 178.069 177.300 0.001 0.000 1.195 75 P CA -0.229 62.853 63.100 -0.030 0.000 0.768 75 P CB 0.433 32.130 31.700 -0.004 0.000 0.838 76 A N 3.039 125.866 122.820 0.013 0.000 1.958 76 A HA -0.280 4.040 4.320 -0.001 0.000 0.221 76 A C 2.085 179.748 177.584 0.132 0.000 1.178 76 A CA 2.076 54.171 52.037 0.097 0.000 0.642 76 A CB -1.105 17.940 19.000 0.075 0.000 0.816 76 A HN 0.722 nan 8.150 nan 0.000 0.453 77 E N -0.555 119.689 120.200 0.073 0.000 2.204 77 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 77 E C 1.765 178.404 176.600 0.065 0.000 0.989 77 E CA 0.903 57.338 56.400 0.058 0.000 0.824 77 E CB -0.181 29.539 29.700 0.034 0.000 0.756 77 E HN 0.575 nan 8.360 nan 0.000 0.477 78 A N 0.032 122.898 122.820 0.077 0.000 2.220 78 A HA 0.092 4.412 4.320 -0.001 0.000 0.211 78 A C 1.730 179.397 177.584 0.139 0.000 1.176 78 A CA -0.355 51.728 52.037 0.077 0.000 0.834 78 A CB -0.591 18.441 19.000 0.053 0.000 0.868 78 A HN 0.510 nan 8.150 nan 0.000 0.488 79 F N 1.089 121.011 119.950 -0.046 0.000 2.091 79 F HA -0.291 4.236 4.527 -0.001 0.000 0.299 79 F C 2.532 178.294 175.800 -0.063 0.000 1.103 79 F CA 1.067 59.019 58.000 -0.079 0.000 1.228 79 F CB 0.002 38.952 39.000 -0.083 0.000 0.984 79 F HN 0.347 nan 8.300 nan 0.000 0.477 80 A N 0.454 123.269 122.820 -0.008 0.000 1.883 80 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 80 A C 2.341 179.887 177.584 -0.064 0.000 1.186 80 A CA 1.878 53.842 52.037 -0.122 0.000 0.624 80 A CB -1.793 17.166 19.000 -0.068 0.000 0.822 80 A HN 0.517 nan 8.150 nan 0.000 0.444 81 G N -1.454 107.342 108.800 -0.008 0.000 2.432 81 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.219 81 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.219 81 G C 1.502 176.404 174.900 0.003 0.000 1.135 81 G CA 1.640 46.737 45.100 -0.006 0.000 0.767 81 G HN 0.467 nan 8.290 nan 0.000 0.550 82 T N 0.268 114.848 114.554 0.043 0.000 2.812 82 T HA -0.033 4.317 4.350 -0.001 0.000 0.264 82 T C 2.192 176.915 174.700 0.040 0.000 1.042 82 T CA 1.323 63.463 62.100 0.067 0.000 1.140 82 T CB -0.095 68.846 68.868 0.122 0.000 0.870 82 T HN 0.378 nan 8.240 nan 0.000 0.445 83 K N 1.280 121.679 120.400 -0.000 0.000 2.063 83 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 83 K C 2.470 179.080 176.600 0.017 0.000 1.048 83 K CA 1.388 57.706 56.287 0.051 0.000 0.928 83 K CB -0.334 32.145 32.500 -0.034 0.000 0.713 83 K HN 0.289 nan 8.250 nan 0.000 0.442 84 A N 1.147 123.942 122.820 -0.041 0.000 1.898 84 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 84 A C 2.002 179.500 177.584 -0.144 0.000 1.181 84 A CA 1.821 53.811 52.037 -0.078 0.000 0.620 84 A CB -0.443 18.511 19.000 -0.077 0.000 0.819 84 A HN 0.300 nan 8.150 nan 0.000 0.442 85 K N 0.221 120.529 120.400 -0.153 0.000 2.026 85 K HA -0.007 4.313 4.320 -0.001 0.000 0.208 85 K C 1.636 177.942 176.600 -0.490 0.000 1.048 85 K CA 1.504 57.599 56.287 -0.320 0.000 0.929 85 K CB -0.607 31.806 32.500 -0.144 0.000 0.713 85 K HN 0.443 nan 8.250 nan 0.000 0.439 86 L N 0.364 121.514 121.223 -0.122 0.000 2.362 86 L HA -0.093 4.246 4.340 -0.001 0.000 0.219 86 L C 2.167 179.019 176.870 -0.031 0.000 1.134 86 L CA 0.908 55.793 54.840 0.074 0.000 0.807 86 L CB -0.286 41.925 42.059 0.253 0.000 0.927 86 L HN 0.252 nan 8.230 nan 0.000 0.447 87 E N 0.241 120.377 120.200 -0.107 0.000 2.051 87 E HA -0.157 4.193 4.350 -0.001 0.000 0.189 87 E C 2.330 178.825 176.600 -0.175 0.000 0.979 87 E CA 1.341 57.685 56.400 -0.093 0.000 0.803 87 E CB -0.022 29.634 29.700 -0.074 0.000 0.761 87 E HN 0.381 nan 8.360 nan 0.000 0.451 88 S N -0.442 115.085 115.700 -0.288 0.000 2.419 88 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 88 S C 1.746 176.175 174.600 -0.284 0.000 1.019 88 S CA 0.941 58.969 58.200 -0.286 0.000 0.982 88 S CB -0.540 62.458 63.200 -0.337 0.000 0.789 88 S HN 0.178 nan 8.310 nan 0.000 0.490 89 F N 2.161 121.883 119.950 -0.380 0.000 2.219 89 F HA 0.436 4.963 4.527 -0.001 0.000 0.294 89 F C 2.764 178.146 175.800 -0.696 0.000 1.086 89 F CA -0.261 57.281 58.000 -0.763 0.000 1.330 89 F CB -1.257 36.738 39.000 -1.675 0.000 1.047 89 F HN 0.322 nan 8.300 nan 0.000 0.495 90 A N -0.207 122.425 122.820 -0.314 0.000 2.209 90 A HA 0.256 4.575 4.320 -0.001 0.000 0.212 90 A C 2.160 179.734 177.584 -0.016 0.000 1.158 90 A CA 0.945 52.963 52.037 -0.032 0.000 0.742 90 A CB -1.047 18.036 19.000 0.139 0.000 0.790 90 A HN 0.206 nan 8.150 nan 0.000 0.472 91 A N -0.324 122.458 122.820 -0.063 0.000 2.235 91 A HA 0.423 4.742 4.320 -0.001 0.000 0.208 91 A C 1.383 178.947 177.584 -0.034 0.000 1.172 91 A CA 0.768 52.782 52.037 -0.038 0.000 0.786 91 A CB -0.705 18.267 19.000 -0.048 0.000 0.804 91 A HN 0.597 nan 8.150 nan 0.000 0.479 92 G N -1.804 106.963 108.800 -0.055 0.000 2.525 92 G HA2 0.370 4.330 3.960 -0.001 0.000 0.287 92 G HA3 0.370 4.330 3.960 -0.001 0.000 0.287 92 G C 0.764 175.599 174.900 -0.110 0.000 1.350 92 G CA 0.267 45.315 45.100 -0.085 0.000 1.039 92 G HN 0.061 nan 8.290 nan 0.000 0.513 93 V N -0.215 119.576 119.914 -0.206 0.000 3.052 93 V HA 0.368 4.488 4.120 -0.001 0.000 0.254 93 V C 1.389 177.348 176.094 -0.226 0.000 1.100 93 V CA 1.621 63.835 62.300 -0.143 0.000 1.112 93 V CB -0.221 31.585 31.823 -0.028 0.000 0.738 93 V HN 1.046 nan 8.190 nan 0.000 0.469 94 G N -1.446 106.894 108.800 -0.767 0.000 2.548 94 G HA2 0.543 4.503 3.960 -0.001 0.000 0.301 94 G HA3 0.543 4.503 3.960 -0.001 0.000 0.301 94 G C -1.380 173.134 174.900 -0.644 0.000 1.349 94 G CA -0.199 44.456 45.100 -0.742 0.000 0.792 94 G HN -0.091 nan 8.290 nan 0.000 0.481 95 T N 0.282 114.710 114.554 -0.210 0.000 2.912 95 T HA 0.601 4.950 4.350 -0.001 0.000 0.299 95 T C -0.680 174.019 174.700 -0.002 0.000 1.052 95 T CA -0.232 61.895 62.100 0.045 0.000 0.996 95 T CB 1.461 70.373 68.868 0.073 0.000 1.070 95 T HN 0.475 nan 8.240 nan 0.000 0.465 96 I N 3.021 123.603 120.570 0.020 0.000 2.378 96 I HA 0.435 4.605 4.170 -0.001 0.000 0.291 96 I C -1.143 174.835 176.117 -0.233 0.000 0.992 96 I CA -0.931 60.307 61.300 -0.103 0.000 1.154 96 I CB 1.534 39.471 38.000 -0.104 0.000 1.315 96 I HN 0.268 nan 8.210 nan 0.000 0.448 97 L N 7.240 128.311 121.223 -0.253 0.000 2.294 97 L HA 0.418 4.757 4.340 -0.001 0.000 0.283 97 L C -0.638 176.013 176.870 -0.366 0.000 1.015 97 L CA -0.304 54.298 54.840 -0.397 0.000 0.831 97 L CB 1.247 43.090 42.059 -0.359 0.000 1.217 97 L HN 0.382 nan 8.230 nan 0.000 0.420 98 L N 4.475 125.430 121.223 -0.446 0.000 2.289 98 L HA 0.583 4.923 4.340 -0.001 0.000 0.285 98 L C -0.643 175.936 176.870 -0.485 0.000 1.049 98 L CA 0.285 54.974 54.840 -0.250 0.000 0.804 98 L CB 0.690 42.759 42.059 0.017 0.000 1.195 98 L HN 0.267 nan 8.230 nan 0.000 0.428 99 F N 1.630 121.529 119.950 -0.085 0.000 2.611 99 F HA 0.589 5.115 4.527 -0.001 0.000 0.324 99 F C 0.167 175.860 175.800 -0.177 0.000 1.061 99 F CA -0.862 57.065 58.000 -0.121 0.000 0.954 99 F CB 1.668 40.596 39.000 -0.121 0.000 1.301 99 F HN 0.235 nan 8.300 nan 0.000 0.482 100 E N 0.985 121.220 120.200 0.059 0.000 2.185 100 E HA 0.111 4.461 4.350 -0.001 0.000 0.261 100 E C -1.505 175.077 176.600 -0.030 0.000 0.879 100 E CA -0.639 55.756 56.400 -0.009 0.000 0.756 100 E CB 1.783 31.494 29.700 0.019 0.000 1.152 100 E HN 0.431 nan 8.360 nan 0.000 0.416 101 D N 3.092 123.419 120.400 -0.121 0.000 2.346 101 D HA -0.037 4.602 4.640 -0.001 0.000 0.267 101 D C 0.857 177.165 176.300 0.013 0.000 1.320 101 D CA 0.271 54.216 54.000 -0.090 0.000 0.951 101 D CB 0.633 41.352 40.800 -0.135 0.000 1.079 101 D HN 0.157 nan 8.370 nan 0.000 0.509 102 Q N 2.903 122.737 119.800 0.057 0.000 2.224 102 Q HA -0.096 4.243 4.340 -0.001 0.000 0.203 102 Q C 1.818 177.844 176.000 0.042 0.000 0.970 102 Q CA 0.965 56.803 55.803 0.057 0.000 0.865 102 Q CB -0.274 28.508 28.738 0.073 0.000 0.922 102 Q HN 0.643 nan 8.270 nan 0.000 0.445 103 A N 0.312 123.163 122.820 0.052 0.000 1.902 103 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 103 A C 2.395 179.984 177.584 0.007 0.000 1.181 103 A CA 1.505 53.563 52.037 0.034 0.000 0.623 103 A CB -0.539 18.493 19.000 0.053 0.000 0.818 103 A HN 0.212 nan 8.150 nan 0.000 0.443 104 V N -0.425 119.494 119.914 0.008 0.000 2.358 104 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 104 V C 2.546 178.611 176.094 -0.048 0.000 1.047 104 V CA 1.813 64.107 62.300 -0.011 0.000 1.035 104 V CB -0.753 31.073 31.823 0.005 0.000 0.658 104 V HN 0.365 nan 8.190 nan 0.000 0.452 105 V N 0.131 120.032 119.914 -0.021 0.000 2.295 105 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 105 V C 2.596 178.625 176.094 -0.109 0.000 1.049 105 V CA 2.137 64.418 62.300 -0.032 0.000 1.024 105 V CB -0.797 31.059 31.823 0.054 0.000 0.648 105 V HN 0.467 nan 8.190 nan 0.000 0.447 106 R N 0.174 120.640 120.500 -0.058 0.000 2.081 106 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 106 R C 2.316 178.549 176.300 -0.112 0.000 1.131 106 R CA 1.660 57.723 56.100 -0.061 0.000 0.960 106 R CB -0.514 29.772 30.300 -0.022 0.000 0.856 106 R HN 0.455 nan 8.270 nan 0.000 0.436 107 N N 0.915 119.550 118.700 -0.110 0.000 2.166 107 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 107 N C 1.555 176.943 175.510 -0.205 0.000 1.019 107 N CA 1.190 54.167 53.050 -0.121 0.000 0.856 107 N CB -0.053 38.387 38.487 -0.079 0.000 0.993 107 N HN 0.161 nan 8.380 nan 0.000 0.426 108 L N 0.328 121.347 121.223 -0.341 0.000 2.217 108 L HA -0.049 4.291 4.340 -0.001 0.000 0.211 108 L C 1.937 178.345 176.870 -0.769 0.000 1.107 108 L CA 0.815 55.290 54.840 -0.609 0.000 0.783 108 L CB -0.293 41.107 42.059 -1.099 0.000 0.919 108 L HN 0.250 nan 8.230 nan 0.000 0.442 109 E N -0.186 119.690 120.200 -0.541 0.000 2.072 109 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 109 E C 2.017 178.605 176.600 -0.021 0.000 0.985 109 E CA 0.817 57.149 56.400 -0.114 0.000 0.801 109 E CB 0.060 29.763 29.700 0.005 0.000 0.750 109 E HN 0.432 nan 8.360 nan 0.000 0.452 110 E N 1.037 121.182 120.200 -0.092 0.000 2.047 110 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 110 E C 1.697 178.219 176.600 -0.130 0.000 0.987 110 E CA 0.907 57.260 56.400 -0.079 0.000 0.799 110 E CB -0.356 29.292 29.700 -0.085 0.000 0.752 110 E HN 0.187 nan 8.360 nan 0.000 0.449 111 N N -0.409 118.142 118.700 -0.248 0.000 2.459 111 N HA -0.060 4.679 4.740 -0.001 0.000 0.181 111 N C -0.284 174.777 175.510 -0.749 0.000 1.046 111 N CA 0.538 53.281 53.050 -0.511 0.000 0.904 111 N CB 0.101 38.175 38.487 -0.688 0.000 0.964 111 N HN 0.008 nan 8.380 nan 0.000 0.444 112 F N -0.501 119.503 119.950 0.090 0.000 2.646 112 F HA 0.327 4.853 4.527 -0.001 0.000 0.336 112 F C -1.804 174.162 175.800 0.276 0.000 1.437 112 F CA -2.046 56.108 58.000 0.256 0.000 1.142 112 F CB 1.560 40.817 39.000 0.427 0.000 1.530 112 F HN -0.104 nan 8.300 nan 0.000 0.591 113 P HA -0.144 nan 4.420 nan 0.000 0.225 113 P C 1.534 178.885 177.300 0.084 0.000 1.148 113 P CA 0.993 64.176 63.100 0.139 0.000 0.779 113 P CB 0.651 32.385 31.700 0.056 0.000 0.780 114 L N -1.719 119.542 121.223 0.064 0.000 2.217 114 L HA -0.066 4.274 4.340 -0.001 0.000 0.211 114 L C 1.455 178.037 176.870 -0.480 0.000 1.107 114 L CA 1.798 56.490 54.840 -0.248 0.000 0.783 114 L CB -1.172 40.644 42.059 -0.406 0.000 0.919 114 L HN 0.061 nan 8.230 nan 0.000 0.442 115 Y N -2.090 118.263 120.300 0.089 0.000 2.682 115 Y HA 0.362 4.911 4.550 -0.001 0.000 0.251 115 Y C 1.920 177.727 175.900 -0.156 0.000 1.172 115 Y CA 0.140 58.175 58.100 -0.109 0.000 1.186 115 Y CB -0.393 37.934 38.460 -0.220 0.000 1.216 115 Y HN -0.003 nan 8.280 nan 0.000 0.540 116 A N 1.486 124.436 122.820 0.216 0.000 1.929 116 A HA -0.370 3.950 4.320 -0.001 0.000 0.221 116 A C 2.056 179.723 177.584 0.139 0.000 1.211 116 A CA 2.653 54.868 52.037 0.297 0.000 0.657 116 A CB -0.645 18.453 19.000 0.164 0.000 0.827 116 A HN 0.700 nan 8.150 nan 0.000 0.462 117 E N -0.824 119.351 120.200 -0.042 0.000 2.478 117 E HA -0.097 4.252 4.350 -0.001 0.000 0.198 117 E C 1.246 177.672 176.600 -0.290 0.000 1.046 117 E CA 0.830 57.162 56.400 -0.113 0.000 0.870 117 E CB -0.328 29.309 29.700 -0.105 0.000 0.818 117 E HN 0.656 nan 8.360 nan 0.000 0.527 118 N N 0.195 118.549 118.700 -0.578 0.000 2.333 118 N HA -0.018 4.722 4.740 -0.001 0.000 0.178 118 N C 1.244 176.075 175.510 -1.132 0.000 1.018 118 N CA 0.639 53.007 53.050 -1.137 0.000 0.882 118 N CB -0.116 37.273 38.487 -1.831 0.000 0.984 118 N HN 0.179 nan 8.380 nan 0.000 0.434 119 F N 2.206 121.920 119.950 -0.393 0.000 2.069 119 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 119 F C 2.695 178.497 175.800 0.004 0.000 1.113 119 F CA 1.014 58.977 58.000 -0.061 0.000 1.214 119 F CB -0.670 38.340 39.000 0.016 0.000 0.978 119 F HN -0.057 nan 8.300 nan 0.000 0.474 120 Q N -0.019 119.859 119.800 0.131 0.000 2.077 120 Q HA -0.168 4.171 4.340 -0.001 0.000 0.206 120 Q C -0.129 175.911 176.000 0.067 0.000 0.989 120 Q CA 1.921 57.779 55.803 0.090 0.000 0.853 120 Q CB -1.960 26.805 28.738 0.045 0.000 0.907 120 Q HN 0.280 nan 8.270 nan 0.000 0.418 121 P HA -0.140 nan 4.420 nan 0.000 0.216 121 P C 0.930 178.319 177.300 0.149 0.000 1.153 121 P CA 1.033 64.131 63.100 -0.003 0.000 0.848 121 P CB -0.272 31.345 31.700 -0.138 0.000 0.787 122 W N -0.452 120.870 121.300 0.037 0.000 2.425 122 W HA 0.048 4.708 4.660 -0.001 0.000 0.277 122 W C 2.603 179.172 176.519 0.082 0.000 1.231 122 W CA 0.842 58.218 57.345 0.051 0.000 1.248 122 W CB -1.771 27.714 29.460 0.041 0.000 1.117 122 W HN 0.020 nan 8.180 nan 0.000 0.568 123 S N 0.015 115.904 115.700 0.316 0.000 2.371 123 S HA -0.135 4.335 4.470 -0.001 0.000 0.224 123 S C 1.772 176.484 174.600 0.186 0.000 1.029 123 S CA 1.272 59.605 58.200 0.221 0.000 0.978 123 S CB -0.080 63.225 63.200 0.175 0.000 0.833 123 S HN 0.058 nan 8.310 nan 0.000 0.466 124 E N 1.312 121.612 120.200 0.166 0.000 2.051 124 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 124 E C 2.276 178.993 176.600 0.195 0.000 0.991 124 E CA 1.185 57.680 56.400 0.158 0.000 0.799 124 E CB -0.564 29.202 29.700 0.110 0.000 0.748 124 E HN 0.698 nan 8.360 nan 0.000 0.449 125 Q N 0.378 120.290 119.800 0.187 0.000 2.124 125 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 125 Q C 2.166 178.249 176.000 0.139 0.000 0.977 125 Q CA 1.451 57.352 55.803 0.163 0.000 0.850 125 Q CB -0.219 28.633 28.738 0.191 0.000 0.901 125 Q HN 0.238 nan 8.270 nan 0.000 0.429 126 A N 0.898 123.811 122.820 0.154 0.000 1.933 126 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 126 A C 1.950 179.603 177.584 0.116 0.000 1.175 126 A CA 1.602 53.708 52.037 0.115 0.000 0.628 126 A CB -0.806 18.266 19.000 0.120 0.000 0.814 126 A HN 0.510 nan 8.150 nan 0.000 0.444 127 H N -0.317 118.792 119.070 0.066 0.000 2.326 127 H HA -0.086 4.470 4.556 -0.001 0.000 0.301 127 H C 2.246 177.618 175.328 0.074 0.000 1.081 127 H CA 1.717 57.795 56.048 0.051 0.000 1.334 127 H CB -0.449 29.339 29.762 0.043 0.000 1.385 127 H HN 0.387 nan 8.280 nan 0.000 0.504 128 G N 1.367 110.145 108.800 -0.037 0.000 2.440 128 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.218 128 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.218 128 G C 1.965 176.868 174.900 0.005 0.000 1.154 128 G CA 0.952 46.022 45.100 -0.051 0.000 0.767 128 G HN 0.436 nan 8.290 nan 0.000 0.552 129 I N 1.196 121.792 120.570 0.043 0.000 2.286 129 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 129 I C 3.253 179.412 176.117 0.071 0.000 1.115 129 I CA 0.892 62.248 61.300 0.093 0.000 1.392 129 I CB -0.194 37.847 38.000 0.069 0.000 1.065 129 I HN 0.259 nan 8.210 nan 0.000 0.418 130 A N 0.855 123.672 122.820 -0.005 0.000 1.873 130 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 130 A C 2.250 179.808 177.584 -0.043 0.000 1.186 130 A CA 1.342 53.361 52.037 -0.030 0.000 0.616 130 A CB -0.794 18.179 19.000 -0.046 0.000 0.823 130 A HN 0.366 nan 8.150 nan 0.000 0.442 131 L N -1.629 119.519 121.223 -0.124 0.000 1.989 131 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 131 L C 2.320 179.301 176.870 0.186 0.000 1.071 131 L CA 2.502 57.297 54.840 -0.074 0.000 0.749 131 L CB -0.918 41.032 42.059 -0.182 0.000 0.890 131 L HN 0.478 nan 8.230 nan 0.000 0.431 132 Y N 0.299 120.666 120.300 0.112 0.000 2.274 132 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 132 Y C 2.370 178.365 175.900 0.157 0.000 1.145 132 Y CA 1.163 59.380 58.100 0.195 0.000 1.203 132 Y CB -0.778 37.754 38.460 0.121 0.000 0.984 132 Y HN 0.332 nan 8.280 nan 0.000 0.533 133 A N 0.117 122.982 122.820 0.075 0.000 1.877 133 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 133 A C 2.334 179.899 177.584 -0.031 0.000 1.186 133 A CA 1.985 54.009 52.037 -0.022 0.000 0.620 133 A CB -1.044 17.955 19.000 -0.001 0.000 0.822 133 A HN 0.492 nan 8.150 nan 0.000 0.443 134 I N -2.392 118.172 120.570 -0.009 0.000 2.202 134 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 134 I C 2.484 178.610 176.117 0.016 0.000 1.091 134 I CA 1.090 62.363 61.300 -0.045 0.000 1.368 134 I CB -0.386 37.552 38.000 -0.105 0.000 1.058 134 I HN 0.560 nan 8.210 nan 0.000 0.410 135 W N 1.203 122.432 121.300 -0.119 0.000 2.321 135 W HA -0.220 4.440 4.660 -0.001 0.000 0.306 135 W C 2.316 178.749 176.519 -0.143 0.000 1.217 135 W CA 1.324 58.609 57.345 -0.100 0.000 1.257 135 W CB -0.526 28.919 29.460 -0.026 0.000 1.145 135 W HN 0.099 nan 8.180 nan 0.000 0.509 136 L N 0.437 121.664 121.223 0.007 0.000 2.044 136 L HA -0.077 4.262 4.340 -0.001 0.000 0.205 136 L C 2.720 179.571 176.870 -0.032 0.000 1.075 136 L CA 2.394 57.165 54.840 -0.115 0.000 0.747 136 L CB -1.768 40.147 42.059 -0.240 0.000 0.903 136 L HN -0.048 nan 8.230 nan 0.000 0.435 137 A N -0.857 121.947 122.820 -0.026 0.000 1.883 137 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 137 A C 2.215 179.791 177.584 -0.012 0.000 1.186 137 A CA 1.818 53.842 52.037 -0.022 0.000 0.624 137 A CB -0.802 18.176 19.000 -0.037 0.000 0.822 137 A HN 0.327 nan 8.150 nan 0.000 0.444 138 L N -0.463 120.753 121.223 -0.012 0.000 2.093 138 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 138 L C 2.978 179.874 176.870 0.044 0.000 1.085 138 L CA 1.764 56.603 54.840 -0.002 0.000 0.755 138 L CB -0.811 41.222 42.059 -0.042 0.000 0.904 138 L HN 0.390 nan 8.230 nan 0.000 0.435 139 A N -0.904 121.958 122.820 0.070 0.000 1.972 139 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 139 A C 2.326 179.926 177.584 0.025 0.000 1.169 139 A CA 1.768 53.842 52.037 0.061 0.000 0.635 139 A CB -0.575 18.448 19.000 0.038 0.000 0.810 139 A HN 0.518 nan 8.150 nan 0.000 0.446 140 E N -0.646 119.561 120.200 0.012 0.000 2.347 140 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 140 E C 0.822 177.432 176.600 0.016 0.000 1.008 140 E CA 0.727 57.132 56.400 0.008 0.000 0.852 140 E CB 0.031 29.735 29.700 0.006 0.000 0.783 140 E HN 0.551 nan 8.360 nan 0.000 0.505 141 Q N 0.351 120.165 119.800 0.023 0.000 2.201 141 Q HA 0.104 4.444 4.340 -0.001 0.000 0.217 141 Q C -0.521 175.504 176.000 0.041 0.000 0.860 141 Q CA -0.031 55.789 55.803 0.029 0.000 0.984 141 Q CB 0.264 29.020 28.738 0.029 0.000 1.095 141 Q HN 0.281 nan 8.270 nan 0.000 0.477 142 N N 0.427 119.152 118.700 0.041 0.000 2.735 142 N HA -0.197 4.542 4.740 -0.001 0.000 0.248 142 N C -0.960 174.591 175.510 0.069 0.000 1.083 142 N CA 0.497 53.576 53.050 0.049 0.000 0.703 142 N CB -1.389 37.123 38.487 0.040 0.000 1.005 142 N HN 0.350 nan 8.380 nan 0.000 0.550 143 I N 0.150 120.770 120.570 0.084 0.000 2.339 143 I HA 0.434 4.604 4.170 -0.001 0.000 0.290 143 I C 1.414 177.609 176.117 0.130 0.000 0.994 143 I CA -0.676 60.695 61.300 0.119 0.000 1.191 143 I CB 1.344 39.424 38.000 0.134 0.000 1.343 143 I HN 0.195 nan 8.210 nan 0.000 0.458 147 V N 2.147 121.827 119.914 -0.391 0.000 2.417 147 V HA 0.675 4.794 4.120 -0.001 0.000 0.291 147 V C -0.660 175.268 176.094 -0.276 0.000 1.024 147 V CA -0.478 61.603 62.300 -0.364 0.000 0.861 147 V CB 1.335 32.993 31.823 -0.274 0.000 0.985 147 V HN 0.823 nan 8.190 nan 0.000 0.436 148 Q N 2.021 121.581 119.800 -0.401 0.000 2.378 148 Q HA 0.606 4.945 4.340 -0.001 0.000 0.276 148 Q C -1.170 174.387 176.000 -0.738 0.000 1.083 148 Q CA -0.718 54.835 55.803 -0.417 0.000 0.856 148 Q CB 2.362 30.929 28.738 -0.285 0.000 1.383 148 Q HN 0.853 nan 8.270 nan 0.000 0.458 149 H N 0.310 119.206 119.070 -0.289 0.000 2.808 149 H HA 0.266 4.822 4.556 -0.001 0.000 0.268 149 H C -0.798 174.405 175.328 -0.209 0.000 1.306 149 H CA -0.004 55.936 56.048 -0.181 0.000 1.565 149 H CB 0.259 29.962 29.762 -0.099 0.000 1.632 149 H HN 0.442 nan 8.280 nan 0.000 0.525 150 Y N 0.355 120.734 120.300 0.132 0.000 2.524 150 Y HA 0.084 4.634 4.550 -0.001 0.000 0.266 150 Y C 0.708 176.664 175.900 0.094 0.000 1.180 150 Y CA -0.799 57.371 58.100 0.118 0.000 1.244 150 Y CB 0.032 38.551 38.460 0.100 0.000 1.125 150 Y HN 0.536 nan 8.280 nan 0.000 0.524 151 N N 1.524 120.341 118.700 0.195 0.000 2.515 151 N HA 0.126 4.866 4.740 -0.001 0.000 0.279 151 N C -2.095 173.487 175.510 0.120 0.000 1.164 151 N CA -1.298 51.835 53.050 0.138 0.000 0.982 151 N CB 1.270 39.808 38.487 0.085 0.000 1.170 151 N HN 0.035 nan 8.380 nan 0.000 0.474 152 P HA 0.151 nan 4.420 nan 0.000 0.255 152 P C 1.276 178.636 177.300 0.101 0.000 1.248 152 P CA 0.035 63.193 63.100 0.096 0.000 0.807 152 P CB 0.373 32.118 31.700 0.075 0.000 1.150 153 L N 0.385 121.673 121.223 0.107 0.000 2.081 153 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 153 L C 2.323 179.242 176.870 0.081 0.000 1.080 153 L CA 1.726 56.618 54.840 0.086 0.000 0.754 153 L CB -0.788 41.325 42.059 0.089 0.000 0.893 153 L HN -0.010 nan 8.230 nan 0.000 0.433 154 V N -5.492 114.492 119.914 0.118 0.000 3.647 154 V HA 0.046 4.166 4.120 -0.001 0.000 0.279 154 V C 1.512 177.706 176.094 0.168 0.000 1.314 154 V CA 0.398 62.776 62.300 0.129 0.000 1.125 154 V CB -0.125 31.808 31.823 0.184 0.000 0.907 154 V HN 0.169 nan 8.190 nan 0.000 0.434 155 D N 2.729 123.222 120.400 0.155 0.000 2.127 155 D HA -0.213 4.426 4.640 -0.001 0.000 0.190 155 D C 2.312 178.702 176.300 0.151 0.000 1.000 155 D CA 2.576 56.680 54.000 0.173 0.000 0.839 155 D CB -0.453 40.432 40.800 0.143 0.000 0.955 155 D HN 0.565 nan 8.370 nan 0.000 0.446 156 A N 0.432 123.314 122.820 0.103 0.000 1.865 156 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 156 A C 2.124 179.750 177.584 0.070 0.000 1.191 156 A CA 1.908 53.989 52.037 0.072 0.000 0.623 156 A CB -0.811 18.218 19.000 0.047 0.000 0.826 156 A HN 0.260 nan 8.150 nan 0.000 0.444 157 Q N -0.652 119.193 119.800 0.075 0.000 2.135 157 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 157 Q C 2.178 178.240 176.000 0.104 0.000 0.981 157 Q CA 1.635 57.477 55.803 0.065 0.000 0.856 157 Q CB -0.331 28.442 28.738 0.057 0.000 0.902 157 Q HN 0.521 nan 8.270 nan 0.000 0.425 158 V N 0.579 120.607 119.914 0.191 0.000 2.307 158 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 158 V C 2.217 178.459 176.094 0.247 0.000 1.045 158 V CA 1.817 64.298 62.300 0.302 0.000 1.024 158 V CB -0.836 31.205 31.823 0.364 0.000 0.651 158 V HN 0.382 nan 8.190 nan 0.000 0.449 159 A N 0.012 122.921 122.820 0.147 0.000 1.930 159 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 159 A C 2.181 179.760 177.584 -0.009 0.000 1.175 159 A CA 1.974 54.033 52.037 0.036 0.000 0.627 159 A CB -0.457 18.550 19.000 0.012 0.000 0.815 159 A HN 0.573 nan 8.150 nan 0.000 0.443 160 E N 0.387 120.585 120.200 -0.003 0.000 2.072 160 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 160 E C 1.972 178.516 176.600 -0.093 0.000 0.985 160 E CA 1.854 58.228 56.400 -0.043 0.000 0.801 160 E CB -0.261 29.421 29.700 -0.030 0.000 0.750 160 E HN 0.577 nan 8.360 nan 0.000 0.452 161 K N -1.312 119.005 120.400 -0.138 0.000 2.148 161 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 161 K C 0.560 176.840 176.600 -0.532 0.000 1.050 161 K CA 1.176 57.242 56.287 -0.368 0.000 0.942 161 K CB -0.030 32.158 32.500 -0.520 0.000 0.724 161 K HN 0.238 nan 8.250 nan 0.000 0.446 162 Y N 0.848 121.120 120.300 -0.047 0.000 2.660 162 Y HA 0.176 4.726 4.550 -0.001 0.000 0.254 162 Y C -0.655 175.158 175.900 -0.146 0.000 1.176 162 Y CA -0.799 57.254 58.100 -0.078 0.000 1.195 162 Y CB 0.651 39.071 38.460 -0.067 0.000 1.190 162 Y HN 0.066 nan 8.280 nan 0.000 0.535 163 D N 1.023 121.389 120.400 -0.057 0.000 2.697 163 D HA -0.198 4.441 4.640 -0.001 0.000 0.238 163 D C -0.544 175.606 176.300 -0.250 0.000 1.152 163 D CA 0.700 54.624 54.000 -0.127 0.000 0.666 163 D CB -1.041 39.695 40.800 -0.106 0.000 1.037 163 D HN 0.358 nan 8.370 nan 0.000 0.423 164 L N 0.108 121.149 121.223 -0.302 0.000 2.326 164 L HA 0.347 4.687 4.340 -0.001 0.000 0.278 164 L C -1.561 174.978 176.870 -0.552 0.000 1.092 164 L CA -1.697 52.772 54.840 -0.618 0.000 0.810 164 L CB 0.442 42.142 42.059 -0.599 0.000 1.153 164 L HN -0.265 nan 8.230 nan 0.000 0.439 165 P HA -0.003 nan 4.420 nan 0.000 0.268 165 P C 0.775 177.949 177.300 -0.209 0.000 1.208 165 P CA -0.113 62.734 63.100 -0.422 0.000 0.777 165 P CB 0.516 31.960 31.700 -0.426 0.000 0.875 166 T N -1.659 112.852 114.554 -0.071 0.000 2.962 166 T HA -0.155 4.194 4.350 -0.001 0.000 0.270 166 T C 1.036 175.789 174.700 0.090 0.000 1.088 166 T CA 1.303 63.409 62.100 0.010 0.000 1.127 166 T CB -0.992 67.882 68.868 0.010 0.000 0.883 166 T HN 0.477 nan 8.240 nan 0.000 0.493 167 N N -0.798 117.984 118.700 0.136 0.000 2.461 167 N HA 0.008 4.748 4.740 -0.001 0.000 0.188 167 N C -0.544 175.150 175.510 0.306 0.000 1.134 167 N CA -0.200 52.966 53.050 0.194 0.000 0.878 167 N CB -0.528 38.062 38.487 0.171 0.000 0.972 167 N HN 0.438 nan 8.380 nan 0.000 0.456 168 W N 2.329 123.614 121.300 -0.024 0.000 2.422 168 W HA 0.412 5.071 4.660 -0.000 0.000 0.349 168 W C 0.788 177.405 176.519 0.164 0.000 1.062 168 W CA -1.212 56.122 57.345 -0.019 0.000 1.497 168 W CB 0.021 29.274 29.460 -0.345 0.000 1.407 168 W HN -0.051 nan 8.180 nan 0.000 0.393 172 A N 1.098 123.771 122.820 -0.245 0.000 2.597 172 A HA 0.739 5.059 4.320 -0.001 0.000 0.292 172 A C -1.873 175.507 177.584 -0.340 0.000 1.057 172 A CA -0.595 51.283 52.037 -0.265 0.000 0.674 172 A CB 1.615 20.572 19.000 -0.071 0.000 1.278 172 A HN -0.025 nan 8.150 nan 0.000 0.416 173 Q N 0.420 120.011 119.800 -0.348 0.000 2.309 173 Q HA 0.677 5.017 4.340 -0.001 0.000 0.270 173 Q C -1.301 174.611 176.000 -0.148 0.000 1.023 173 Q CA 0.083 55.694 55.803 -0.320 0.000 0.758 173 Q CB 1.917 30.456 28.738 -0.332 0.000 1.247 173 Q HN 0.577 nan 8.270 nan 0.000 0.455 174 I N 4.696 125.196 120.570 -0.116 0.000 2.354 174 I HA 0.418 4.587 4.170 -0.001 0.000 0.286 174 I C -2.262 173.952 176.117 0.162 0.000 1.007 174 I CA -2.059 59.206 61.300 -0.058 0.000 1.167 174 I CB 1.649 39.541 38.000 -0.180 0.000 1.320 174 I HN 0.362 nan 8.210 nan 0.000 0.458 175 P HA 0.351 nan 4.420 nan 0.000 0.296 175 P C -1.235 176.137 177.300 0.120 0.000 1.306 175 P CA -0.299 62.902 63.100 0.169 0.000 0.818 175 P CB 0.984 32.632 31.700 -0.086 0.000 0.969 176 F N 0.806 120.755 119.950 -0.002 0.000 2.620 176 F HA 0.954 5.481 4.527 -0.000 0.000 0.320 176 F C 0.009 175.831 175.800 0.036 0.000 1.069 176 F CA -0.930 57.062 58.000 -0.014 0.000 0.953 176 F CB 1.469 40.453 39.000 -0.027 0.000 1.322 176 F HN 0.641 nan 8.300 nan 0.000 0.479 177 G N 0.078 108.991 108.800 0.189 0.000 2.364 177 G HA2 0.452 4.412 3.960 -0.001 0.000 0.286 177 G HA3 0.452 4.412 3.960 -0.001 0.000 0.286 177 G C -1.591 173.383 174.900 0.123 0.000 1.241 177 G CA -0.365 44.794 45.100 0.098 0.000 0.887 177 G HN 1.184 nan 8.290 nan 0.000 0.484 178 S N -0.690 115.058 115.700 0.080 0.000 2.601 178 S HA 0.594 5.063 4.470 -0.001 0.000 0.271 178 S C 0.268 174.904 174.600 0.061 0.000 1.305 178 S CA -0.525 57.718 58.200 0.072 0.000 1.022 178 S CB 0.962 64.194 63.200 0.054 0.000 0.940 178 S HN 0.632 nan 8.310 nan 0.000 0.525 179 I N 2.885 123.491 120.570 0.060 0.000 2.347 179 I HA 0.126 4.296 4.170 -0.001 0.000 0.294 179 I C 0.899 177.043 176.117 0.044 0.000 1.090 179 I CA -0.171 61.161 61.300 0.054 0.000 1.314 179 I CB 0.390 38.423 38.000 0.055 0.000 1.423 179 I HN 0.721 nan 8.210 nan 0.000 0.503 180 E N 5.276 125.501 120.200 0.041 0.000 2.478 180 E HA 0.256 4.606 4.350 -0.001 0.000 0.194 180 E C 0.208 176.830 176.600 0.036 0.000 1.045 180 E CA 0.040 56.460 56.400 0.034 0.000 0.868 180 E CB 0.635 30.352 29.700 0.028 0.000 0.885 180 E HN 0.693 nan 8.360 nan 0.000 0.505 181 A N 1.382 124.229 122.820 0.045 0.000 2.534 181 A HA 0.451 4.770 4.320 -0.001 0.000 0.300 181 A C -2.879 174.739 177.584 0.057 0.000 1.054 181 A CA -1.140 50.925 52.037 0.047 0.000 0.858 181 A CB 0.561 19.591 19.000 0.050 0.000 1.333 181 A HN -0.152 nan 8.150 nan 0.000 0.391 182 P HA 0.439 nan 4.420 nan 0.000 0.270 182 P C 0.419 177.760 177.300 0.067 0.000 1.223 182 P CA 0.268 63.399 63.100 0.053 0.000 0.785 182 P CB 0.741 32.466 31.700 0.042 0.000 0.923 183 A N 1.783 124.647 122.820 0.072 0.000 2.296 183 A HA 0.567 4.887 4.320 -0.001 0.000 0.264 183 A C 0.961 178.590 177.584 0.076 0.000 1.097 183 A CA 0.276 52.369 52.037 0.094 0.000 0.811 183 A CB -0.411 18.646 19.000 0.095 0.000 1.072 183 A HN 0.591 nan 8.150 nan 0.000 0.495 184 G N -0.747 108.102 108.800 0.082 0.000 2.504 184 G HA2 0.483 4.442 3.960 -0.001 0.000 0.257 184 G HA3 0.483 4.442 3.960 -0.001 0.000 0.257 184 G C -0.452 174.479 174.900 0.053 0.000 1.451 184 G CA -0.338 44.798 45.100 0.060 0.000 1.059 184 G HN 0.682 nan 8.290 nan 0.000 0.550 185 E N -0.303 119.924 120.200 0.045 0.000 2.349 185 E HA 0.398 4.748 4.350 -0.001 0.000 0.265 185 E C 0.029 176.645 176.600 0.026 0.000 1.064 185 E CA -0.145 56.283 56.400 0.048 0.000 0.886 185 E CB 1.291 31.021 29.700 0.050 0.000 1.036 185 E HN 0.357 nan 8.360 nan 0.000 0.413 186 K N 1.904 122.314 120.400 0.017 0.000 2.292 186 K HA 0.273 4.592 4.320 -0.001 0.000 0.257 186 K C -0.791 175.728 176.600 -0.135 0.000 0.940 186 K CA -0.700 55.524 56.287 -0.104 0.000 0.811 186 K CB 1.178 33.548 32.500 -0.217 0.000 1.120 186 K HN 0.281 nan 8.250 nan 0.000 0.428 187 E N 2.337 122.432 120.200 -0.176 0.000 2.301 187 E HA 0.335 4.685 4.350 -0.001 0.000 0.275 187 E C -1.182 175.269 176.600 -0.248 0.000 1.030 187 E CA -0.074 56.272 56.400 -0.090 0.000 0.852 187 E CB 0.512 30.186 29.700 -0.042 0.000 1.060 187 E HN 0.333 nan 8.360 nan 0.000 0.401 191 D N 1.171 121.610 120.400 0.064 0.000 2.218 191 D HA -0.156 4.484 4.640 -0.001 0.000 0.204 191 D C 2.052 178.406 176.300 0.090 0.000 0.976 191 D CA 1.816 55.898 54.000 0.137 0.000 0.853 191 D CB 0.245 41.199 40.800 0.257 0.000 0.939 191 D HN 0.669 nan 8.370 nan 0.000 0.481 192 Q N 0.551 120.379 119.800 0.047 0.000 2.124 192 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 192 Q C 1.186 177.183 176.000 -0.005 0.000 0.977 192 Q CA 0.915 56.734 55.803 0.026 0.000 0.850 192 Q CB -0.374 28.372 28.738 0.015 0.000 0.901 192 Q HN 0.333 nan 8.270 nan 0.000 0.429 193 E N 0.446 120.627 120.200 -0.032 0.000 2.465 193 E HA 0.069 4.418 4.350 -0.001 0.000 0.191 193 E C 1.418 177.947 176.600 -0.119 0.000 1.053 193 E CA 0.037 56.406 56.400 -0.052 0.000 0.869 193 E CB 0.465 30.141 29.700 -0.040 0.000 0.977 193 E HN 0.355 nan 8.360 nan 0.000 0.483 194 R N -0.835 119.537 120.500 -0.213 0.000 2.243 194 R HA 0.150 4.490 4.340 -0.001 0.000 0.193 194 R C -0.057 175.901 176.300 -0.571 0.000 0.933 194 R CA 0.234 56.045 56.100 -0.482 0.000 1.105 194 R CB 0.631 30.454 30.300 -0.794 0.000 1.169 194 R HN -0.114 nan 8.270 nan 0.000 0.599 195 F N 0.592 120.540 119.950 -0.003 0.000 2.556 195 F HA 0.542 5.069 4.527 -0.001 0.000 0.327 195 F C -0.407 175.371 175.800 -0.038 0.000 1.059 195 F CA -0.699 57.293 58.000 -0.013 0.000 0.953 195 F CB 1.717 40.703 39.000 -0.023 0.000 1.227 195 F HN -0.325 nan 8.300 nan 0.000 0.478 196 K N 0.992 121.489 120.400 0.161 0.000 2.525 196 K HA 0.718 5.037 4.320 -0.001 0.000 0.254 196 K C -1.941 174.589 176.600 -0.118 0.000 0.934 196 K CA -0.770 55.500 56.287 -0.029 0.000 0.802 196 K CB 3.024 35.552 32.500 0.046 0.000 1.295 196 K HN 0.359 nan 8.250 nan 0.000 0.433 197 V N 3.008 122.694 119.914 -0.381 0.000 2.656 197 V HA 0.625 4.745 4.120 -0.001 0.000 0.307 197 V C -1.148 174.592 176.094 -0.590 0.000 1.051 197 V CA -0.836 61.282 62.300 -0.304 0.000 0.893 197 V CB 1.156 32.871 31.823 -0.180 0.000 0.999 197 V HN 0.587 nan 8.190 nan 0.000 0.426 198 F N 1.319 121.280 119.950 0.018 0.000 2.591 198 F HA 0.888 5.414 4.527 -0.001 0.000 0.309 198 F C 0.544 176.349 175.800 0.008 0.000 1.098 198 F CA 0.180 58.188 58.000 0.013 0.000 0.937 198 F CB 2.322 41.331 39.000 0.016 0.000 1.250 198 F HN 0.978 nan 8.300 nan 0.000 0.447 199 G N 1.942 110.869 108.800 0.212 0.000 2.663 199 G HA2 0.081 4.041 3.960 -0.001 0.000 0.686 199 G HA3 0.081 4.041 3.960 -0.001 0.000 0.686 199 G C -2.180 172.758 174.900 0.064 0.000 1.288 199 G CA -1.132 44.037 45.100 0.114 0.000 0.836 199 G HN 0.598 nan 8.290 nan 0.000 0.584 200 D N -0.175 120.250 120.400 0.043 0.000 2.457 200 D HA 0.489 5.128 4.640 -0.001 0.000 0.240 200 D C 1.261 177.570 176.300 0.016 0.000 1.041 200 D CA -0.614 53.401 54.000 0.024 0.000 0.861 200 D CB 2.156 42.969 40.800 0.021 0.000 1.394 200 D HN 0.382 nan 8.370 nan 0.000 0.473 201 L N 2.046 123.274 121.223 0.007 0.000 2.007 201 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 201 L C 0.662 177.533 176.870 0.002 0.000 1.073 201 L CA 1.674 56.515 54.840 0.002 0.000 0.744 201 L CB -0.764 41.293 42.059 -0.004 0.000 0.898 201 L HN 0.816 nan 8.230 nan 0.000 0.435 202 E N 0.000 120.200 120.200 0.001 0.000 2.725 202 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 202 E CA 0.000 56.400 56.400 0.000 0.000 0.976 202 E CB 0.000 29.702 29.700 0.003 0.000 0.812 202 E HN 0.000 nan 8.360 nan 0.000 0.440