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 1bua_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDEXXXXDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNXXXX DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRX XXXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGR 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 0.000 174.488 174.600 -0.187 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 L N 1.451 122.402 121.223 -0.454 0.000 2.013 3 L HA 0.071 4.427 4.340 0.027 0.000 0.212 3 L C 2.614 179.359 176.870 -0.208 0.000 1.073 3 L CA 2.427 56.898 54.840 -0.615 0.000 0.753 3 L CB -0.743 41.065 42.059 -0.418 0.000 0.890 3 L HN 0.854 nan 8.230 nan 0.000 0.432 4 R N -0.579 119.853 120.500 -0.114 0.000 2.073 4 R HA -0.154 4.202 4.340 0.027 0.000 0.234 4 R C 2.375 178.520 176.300 -0.259 0.000 1.134 4 R CA 1.799 57.712 56.100 -0.312 0.000 0.952 4 R CB -0.355 29.679 30.300 -0.442 0.000 0.850 4 R HN 0.716 nan 8.270 nan 0.000 0.433 5 S N 0.309 115.916 115.700 -0.155 0.000 2.383 5 S HA -0.111 4.376 4.470 0.027 0.000 0.227 5 S C 1.461 176.019 174.600 -0.069 0.000 1.026 5 S CA 1.248 59.384 58.200 -0.107 0.000 0.981 5 S CB -0.246 62.920 63.200 -0.057 0.000 0.818 5 S HN 0.289 nan 8.310 nan 0.000 0.472 6 D N 1.639 122.018 120.400 -0.035 0.000 2.097 6 D HA 0.010 4.667 4.640 0.027 0.000 0.195 6 D C 1.963 178.252 176.300 -0.017 0.000 0.989 6 D CA 0.772 54.784 54.000 0.020 0.000 0.827 6 D CB -0.494 40.394 40.800 0.146 0.000 0.966 6 D HN 0.284 nan 8.370 nan 0.000 0.456 7 L N 0.558 121.745 121.223 -0.059 0.000 2.012 7 L HA -0.161 4.195 4.340 0.027 0.000 0.210 7 L C 2.374 179.190 176.870 -0.091 0.000 1.073 7 L CA 1.007 55.804 54.840 -0.072 0.000 0.748 7 L CB -0.212 41.796 42.059 -0.085 0.000 0.891 7 L HN 0.052 nan 8.230 nan 0.000 0.431 8 I N -0.052 120.439 120.570 -0.131 0.000 2.286 8 I HA -0.332 3.854 4.170 0.027 0.000 0.248 8 I C 2.143 178.221 176.117 -0.065 0.000 1.115 8 I CA 1.070 62.297 61.300 -0.121 0.000 1.392 8 I CB -0.353 37.556 38.000 -0.151 0.000 1.065 8 I HN 0.412 nan 8.210 nan 0.000 0.418 9 N N 0.983 119.655 118.700 -0.047 0.000 2.171 9 N HA -0.081 4.675 4.740 0.027 0.000 0.184 9 N C 1.954 177.460 175.510 -0.007 0.000 1.021 9 N CA 1.478 54.516 53.050 -0.020 0.000 0.854 9 N CB -0.310 38.170 38.487 -0.011 0.000 0.994 9 N HN 0.309 nan 8.380 nan 0.000 0.426 10 A N 1.947 124.761 122.820 -0.010 0.000 1.865 10 A HA -0.108 4.229 4.320 0.027 0.000 0.217 10 A C 2.412 180.001 177.584 0.009 0.000 1.191 10 A CA 1.139 53.173 52.037 -0.004 0.000 0.623 10 A CB -0.973 18.017 19.000 -0.017 0.000 0.826 10 A HN 0.210 nan 8.150 nan 0.000 0.444 11 L N -1.384 119.837 121.223 -0.004 0.000 2.043 11 L HA -0.280 4.076 4.340 0.027 0.000 0.212 11 L C 3.078 179.977 176.870 0.049 0.000 1.075 11 L CA 2.301 57.154 54.840 0.023 0.000 0.752 11 L CB -1.382 40.650 42.059 -0.045 0.000 0.891 11 L HN 0.626 nan 8.230 nan 0.000 0.432 12 Y N -0.105 120.207 120.300 0.020 0.000 2.242 12 Y HA -0.254 4.313 4.550 0.027 0.000 0.291 12 Y C 2.457 178.392 175.900 0.060 0.000 1.137 12 Y CA 2.313 60.434 58.100 0.035 0.000 1.181 12 Y CB -1.679 36.794 38.460 0.023 0.000 0.989 12 Y HN 0.437 nan 8.280 nan 0.000 0.527 13 D N 0.905 121.338 120.400 0.054 0.000 2.078 13 D HA -0.059 4.597 4.640 0.027 0.000 0.193 13 D C 1.132 177.494 176.300 0.103 0.000 0.990 13 D CA 1.135 55.172 54.000 0.061 0.000 0.827 13 D CB -0.491 40.333 40.800 0.040 0.000 0.975 13 D HN 0.629 nan 8.370 nan 0.000 0.451 20 V N 1.111 121.047 119.914 0.037 0.000 2.599 20 V HA 0.154 4.290 4.120 0.027 0.000 0.300 20 V C 1.692 177.791 176.094 0.009 0.000 1.034 20 V CA 0.210 62.525 62.300 0.024 0.000 1.115 20 V CB 0.692 32.491 31.823 -0.040 0.000 0.934 20 V HN 0.993 nan 8.190 nan 0.000 0.485 21 C N 1.761 121.041 119.300 -0.032 0.000 3.525 21 C HA 0.780 5.256 4.460 0.027 0.000 0.289 21 C C 0.666 175.606 174.990 -0.082 0.000 1.496 21 C CA -0.085 58.878 59.018 -0.092 0.000 1.804 21 C CB -0.911 26.748 27.740 -0.136 0.000 2.708 21 C HN 1.243 nan 8.230 nan 0.000 0.642 22 G N 1.190 109.970 108.800 -0.034 0.000 2.316 22 G HA2 0.447 4.423 3.960 0.027 0.000 0.296 22 G HA3 0.447 4.423 3.960 0.027 0.000 0.296 22 G C -1.381 173.540 174.900 0.035 0.000 1.399 22 G CA -0.281 44.822 45.100 0.004 0.000 0.833 22 G HN 0.925 nan 8.290 nan 0.000 0.565 23 I N -1.503 119.113 120.570 0.078 0.000 2.488 23 I HA 0.884 5.071 4.170 0.027 0.000 0.299 23 I C -0.538 175.664 176.117 0.142 0.000 0.984 23 I CA -1.110 60.232 61.300 0.069 0.000 1.250 23 I CB 1.804 39.810 38.000 0.009 0.000 1.389 23 I HN 0.497 nan 8.210 nan 0.000 0.488 24 I N 4.430 125.060 120.570 0.101 0.000 2.474 24 I HA 0.465 4.651 4.170 0.027 0.000 0.294 24 I C 0.207 176.386 176.117 0.104 0.000 1.005 24 I CA 0.071 61.444 61.300 0.122 0.000 1.113 24 I CB 1.989 40.035 38.000 0.077 0.000 1.289 24 I HN 0.876 nan 8.210 nan 0.000 0.436 25 S N 5.588 121.377 115.700 0.148 0.000 2.672 25 S HA 0.650 5.136 4.470 0.027 0.000 0.276 25 S C 1.205 175.847 174.600 0.071 0.000 1.207 25 S CA -0.156 58.108 58.200 0.106 0.000 1.002 25 S CB 1.465 64.768 63.200 0.173 0.000 0.998 25 S HN 0.875 nan 8.310 nan 0.000 0.542 26 A N 0.705 123.554 122.820 0.048 0.000 1.978 26 A HA 0.087 4.424 4.320 0.027 0.000 0.220 26 A C 2.108 179.715 177.584 0.038 0.000 1.170 26 A CA 1.780 53.838 52.037 0.035 0.000 0.636 26 A CB -1.742 17.273 19.000 0.024 0.000 0.810 26 A HN 1.206 nan 8.150 nan 0.000 0.448 27 E N -1.073 119.156 120.200 0.048 0.000 2.463 27 E HA 0.352 4.718 4.350 0.027 0.000 0.191 27 E C 1.501 178.128 176.600 0.045 0.000 1.083 27 E CA 0.971 57.397 56.400 0.043 0.000 0.872 27 E CB -1.561 28.166 29.700 0.045 0.000 0.966 27 E HN 1.925 nan 8.360 nan 0.000 0.491 28 G N -1.592 107.239 108.800 0.053 0.000 2.162 28 G HA2 -0.045 3.932 3.960 0.027 0.000 0.260 28 G HA3 -0.045 3.932 3.960 0.027 0.000 0.260 28 G C 0.681 175.611 174.900 0.050 0.000 0.976 28 G CA 1.057 46.186 45.100 0.048 0.000 0.655 28 G HN 1.434 nan 8.290 nan 0.000 0.533 29 K N 0.150 120.592 120.400 0.070 0.000 2.234 29 K HA 0.814 5.150 4.320 0.027 0.000 0.282 29 K C 0.113 176.757 176.600 0.074 0.000 1.039 29 K CA -0.165 56.134 56.287 0.020 0.000 0.928 29 K CB 0.858 33.347 32.500 -0.018 0.000 1.039 29 K HN 0.635 nan 8.250 nan 0.000 0.470 30 I N 2.358 122.926 120.570 -0.003 0.000 2.377 30 I HA 0.391 4.578 4.170 0.027 0.000 0.293 30 I C -1.011 175.108 176.117 0.005 0.000 0.987 30 I CA -1.122 60.233 61.300 0.093 0.000 1.185 30 I CB 1.383 39.432 38.000 0.083 0.000 1.341 30 I HN 0.630 nan 8.210 nan 0.000 0.455 31 Y N 6.346 126.687 120.300 0.069 0.000 2.335 31 Y HA 0.429 4.997 4.550 0.031 0.000 0.338 31 Y C -2.254 173.675 175.900 0.048 0.000 0.977 31 Y CA -2.984 55.158 58.100 0.070 0.000 1.114 31 Y CB 0.782 39.261 38.460 0.032 0.000 1.182 31 Y HN 0.368 nan 8.280 nan 0.000 0.463 32 P HA 0.079 nan 4.420 nan 0.000 0.271 32 P C -0.533 176.795 177.300 0.047 0.000 1.233 32 P CA -0.240 62.905 63.100 0.075 0.000 0.789 32 P CB 0.786 32.545 31.700 0.099 0.000 0.951 33 L N 0.581 121.796 121.223 -0.014 0.000 2.375 33 L HA 0.491 4.848 4.340 0.027 0.000 0.271 33 L C 1.313 178.165 176.870 -0.030 0.000 1.107 33 L CA -0.302 54.518 54.840 -0.033 0.000 0.806 33 L CB 0.458 42.477 42.059 -0.067 0.000 1.146 33 L HN 0.442 nan 8.230 nan 0.000 0.447 34 G N -0.040 108.741 108.800 -0.033 0.000 2.502 34 G HA2 0.320 4.296 3.960 0.027 0.000 0.305 34 G HA3 0.320 4.296 3.960 0.027 0.000 0.305 34 G C 0.734 175.607 174.900 -0.044 0.000 1.190 34 G CA -0.141 44.943 45.100 -0.028 0.000 0.933 34 G HN 0.720 nan 8.290 nan 0.000 0.503 35 S N -0.518 115.163 115.700 -0.030 0.000 2.461 35 S HA -0.035 4.452 4.470 0.027 0.000 0.228 35 S C 0.871 175.454 174.600 -0.029 0.000 1.005 35 S CA 0.317 58.500 58.200 -0.028 0.000 0.942 35 S CB -0.182 63.009 63.200 -0.015 0.000 0.776 35 S HN 0.704 nan 8.310 nan 0.000 0.514 36 D N 2.132 122.515 120.400 -0.028 0.000 2.571 36 D HA -0.002 4.655 4.640 0.027 0.000 0.231 36 D C 1.539 177.832 176.300 -0.012 0.000 1.133 36 D CA 1.186 55.175 54.000 -0.019 0.000 0.862 36 D CB 0.776 41.566 40.800 -0.018 0.000 1.179 36 D HN 0.366 nan 8.370 nan 0.000 0.474 37 T N 3.497 118.063 114.554 0.019 0.000 2.699 37 T HA -0.263 4.103 4.350 0.027 0.000 0.268 37 T C 2.008 176.739 174.700 0.052 0.000 1.036 37 T CA 3.303 65.444 62.100 0.068 0.000 1.147 37 T CB -0.482 68.434 68.868 0.081 0.000 0.862 37 T HN 0.563 nan 8.240 nan 0.000 0.446 38 K N 0.872 121.288 120.400 0.026 0.000 2.209 38 K HA 0.234 4.571 4.320 0.027 0.000 0.204 38 K C 2.604 179.192 176.600 -0.022 0.000 1.048 38 K CA 1.335 57.631 56.287 0.015 0.000 0.940 38 K CB -1.195 31.309 32.500 0.008 0.000 0.729 38 K HN 0.436 nan 8.250 nan 0.000 0.451 39 V N 1.086 120.969 119.914 -0.050 0.000 2.214 39 V HA -0.278 3.859 4.120 0.027 0.000 0.245 39 V C 2.537 178.517 176.094 -0.191 0.000 1.047 39 V CA 2.139 64.376 62.300 -0.105 0.000 0.998 39 V CB -0.446 31.314 31.823 -0.105 0.000 0.633 39 V HN 0.542 nan 8.190 nan 0.000 0.446 40 L N 0.789 121.858 121.223 -0.257 0.000 2.079 40 L HA -0.189 4.167 4.340 0.027 0.000 0.210 40 L C 2.722 179.395 176.870 -0.329 0.000 1.081 40 L CA 1.967 56.513 54.840 -0.490 0.000 0.752 40 L CB -0.710 40.980 42.059 -0.616 0.000 0.896 40 L HN 0.576 nan 8.230 nan 0.000 0.433 41 S N -1.954 113.733 115.700 -0.021 0.000 2.368 41 S HA -0.191 4.295 4.470 0.027 0.000 0.225 41 S C 1.975 176.582 174.600 0.012 0.000 1.030 41 S CA 1.615 59.880 58.200 0.108 0.000 0.999 41 S CB -0.836 62.454 63.200 0.150 0.000 0.844 41 S HN 0.356 nan 8.310 nan 0.000 0.459 42 T N 2.909 117.432 114.554 -0.051 0.000 2.746 42 T HA 0.047 4.414 4.350 0.027 0.000 0.267 42 T C 1.724 176.361 174.700 -0.105 0.000 1.039 42 T CA 1.341 63.408 62.100 -0.054 0.000 1.142 42 T CB -0.355 68.478 68.868 -0.059 0.000 0.866 42 T HN 0.273 nan 8.240 nan 0.000 0.444 43 I N 0.782 121.199 120.570 -0.255 0.000 2.179 43 I HA -0.071 4.115 4.170 0.027 0.000 0.242 43 I C 2.061 177.991 176.117 -0.312 0.000 1.088 43 I CA 1.393 62.482 61.300 -0.350 0.000 1.357 43 I CB -1.369 36.275 38.000 -0.594 0.000 1.051 43 I HN 0.200 nan 8.210 nan 0.000 0.409 44 F N 1.622 121.423 119.950 -0.248 0.000 2.269 44 F HA -0.126 4.415 4.527 0.023 0.000 0.301 44 F C 2.876 178.566 175.800 -0.182 0.000 1.082 44 F CA 1.319 59.042 58.000 -0.461 0.000 1.360 44 F CB -1.471 37.004 39.000 -0.876 0.000 1.041 44 F HN 0.235 nan 8.300 nan 0.000 0.512 45 E N 0.674 120.948 120.200 0.123 0.000 2.072 45 E HA -0.072 4.295 4.350 0.027 0.000 0.190 45 E C 2.135 178.864 176.600 0.215 0.000 0.982 45 E CA 1.274 57.796 56.400 0.202 0.000 0.803 45 E CB -0.973 28.813 29.700 0.144 0.000 0.755 45 E HN 0.441 nan 8.360 nan 0.000 0.453 46 L N -1.306 119.999 121.223 0.136 0.000 2.093 46 L HA 0.022 4.378 4.340 0.027 0.000 0.208 46 L C 2.648 179.607 176.870 0.149 0.000 1.085 46 L CA 1.328 56.243 54.840 0.126 0.000 0.755 46 L CB -0.277 41.823 42.059 0.069 0.000 0.904 46 L HN 0.418 nan 8.230 nan 0.000 0.435 47 F N 0.659 120.623 119.950 0.022 0.000 2.171 47 F HA -0.204 4.337 4.527 0.023 0.000 0.300 47 F C 2.558 178.400 175.800 0.070 0.000 1.090 47 F CA 1.626 59.648 58.000 0.037 0.000 1.293 47 F CB -0.065 38.953 39.000 0.030 0.000 1.013 47 F HN -0.060 nan 8.300 nan 0.000 0.486 48 S N 0.397 116.206 115.700 0.181 0.000 2.387 48 S HA -0.120 4.367 4.470 0.027 0.000 0.226 48 S C 1.872 176.417 174.600 -0.092 0.000 1.026 48 S CA 0.887 59.141 58.200 0.090 0.000 0.972 48 S CB -0.311 63.042 63.200 0.255 0.000 0.814 48 S HN 0.370 nan 8.310 nan 0.000 0.477 49 R N 1.348 121.857 120.500 0.015 0.000 2.133 49 R HA -0.153 4.204 4.340 0.027 0.000 0.245 49 R C -0.654 175.579 176.300 -0.112 0.000 1.137 49 R CA 1.984 58.076 56.100 -0.014 0.000 0.947 49 R CB -1.854 28.567 30.300 0.202 0.000 0.865 49 R HN 0.368 nan 8.270 nan 0.000 0.437 50 P HA -0.123 nan 4.420 nan 0.000 0.216 50 P C 1.160 178.377 177.300 -0.138 0.000 1.153 50 P CA 1.248 64.281 63.100 -0.111 0.000 0.848 50 P CB -0.034 31.585 31.700 -0.136 0.000 0.787 51 I N -1.233 119.227 120.570 -0.184 0.000 2.142 51 I HA -0.236 3.950 4.170 0.027 0.000 0.240 51 I C 2.316 178.348 176.117 -0.141 0.000 1.078 51 I CA 1.496 62.703 61.300 -0.155 0.000 1.343 51 I CB -0.703 37.205 38.000 -0.153 0.000 1.046 51 I HN -0.138 nan 8.210 nan 0.000 0.405 52 I N 0.920 121.359 120.570 -0.219 0.000 2.163 52 I HA -0.338 3.849 4.170 0.027 0.000 0.243 52 I C 2.351 178.367 176.117 -0.168 0.000 1.085 52 I CA 1.926 63.067 61.300 -0.265 0.000 1.347 52 I CB -0.514 37.115 38.000 -0.618 0.000 1.044 52 I HN 0.332 nan 8.210 nan 0.000 0.408 53 N N 0.840 119.453 118.700 -0.145 0.000 2.244 53 N HA -0.206 4.551 4.740 0.027 0.000 0.183 53 N C 1.833 177.325 175.510 -0.031 0.000 1.016 53 N CA 1.211 54.224 53.050 -0.061 0.000 0.866 53 N CB -0.015 38.453 38.487 -0.032 0.000 0.980 53 N HN 0.156 nan 8.380 nan 0.000 0.430 54 K N 0.113 120.488 120.400 -0.042 0.000 2.001 54 K HA -0.057 4.280 4.320 0.027 0.000 0.208 54 K C 1.566 178.171 176.600 0.009 0.000 1.048 54 K CA 1.027 57.301 56.287 -0.022 0.000 0.932 54 K CB -0.042 32.436 32.500 -0.035 0.000 0.715 54 K HN 0.171 nan 8.250 nan 0.000 0.437 55 I N 1.359 121.939 120.570 0.017 0.000 2.315 55 I HA -0.177 4.009 4.170 0.027 0.000 0.248 55 I C 2.532 178.754 176.117 0.175 0.000 1.117 55 I CA 1.185 62.541 61.300 0.092 0.000 1.404 55 I CB -1.619 36.418 38.000 0.062 0.000 1.071 55 I HN 0.161 nan 8.210 nan 0.000 0.419 56 A N 1.019 123.893 122.820 0.089 0.000 1.858 56 A HA -0.216 4.121 4.320 0.027 0.000 0.216 56 A C 2.503 180.197 177.584 0.183 0.000 1.190 56 A CA 2.407 54.519 52.037 0.125 0.000 0.617 56 A CB -1.092 17.935 19.000 0.045 0.000 0.827 56 A HN 0.453 nan 8.150 nan 0.000 0.443 57 E N -0.626 119.629 120.200 0.091 0.000 2.153 57 E HA -0.174 4.192 4.350 0.027 0.000 0.194 57 E C 2.113 178.738 176.600 0.041 0.000 0.988 57 E CA 2.470 58.902 56.400 0.054 0.000 0.811 57 E CB -1.310 28.400 29.700 0.017 0.000 0.746 57 E HN 0.883 nan 8.360 nan 0.000 0.466 58 K N 0.312 120.734 120.400 0.037 0.000 2.442 58 K HA -0.083 4.254 4.320 0.027 0.000 0.198 58 K C 1.653 178.140 176.600 -0.188 0.000 1.042 58 K CA 1.281 57.525 56.287 -0.071 0.000 0.958 58 K CB -0.607 31.836 32.500 -0.095 0.000 0.766 58 K HN 0.788 nan 8.250 nan 0.000 0.474 59 H N -1.621 117.504 119.070 0.093 0.000 2.672 59 H HA 0.261 4.834 4.556 0.027 0.000 0.277 59 H C 1.224 176.590 175.328 0.062 0.000 1.074 59 H CA 0.342 56.473 56.048 0.139 0.000 1.173 59 H CB 0.936 30.874 29.762 0.293 0.000 1.558 59 H HN 0.556 nan 8.280 nan 0.000 0.539 60 G N 0.965 109.809 108.800 0.074 0.000 2.143 60 G HA2 -0.294 3.682 3.960 0.027 0.000 0.249 60 G HA3 -0.294 3.682 3.960 0.027 0.000 0.249 60 G C -0.387 174.417 174.900 -0.160 0.000 0.981 60 G CA -0.079 44.978 45.100 -0.072 0.000 0.665 60 G HN 0.335 nan 8.290 nan 0.000 0.528 61 Y N 0.484 120.766 120.300 -0.030 0.000 2.334 61 Y HA 0.626 5.193 4.550 0.029 0.000 0.328 61 Y C 1.286 177.095 175.900 -0.152 0.000 1.130 61 Y CA -0.598 57.442 58.100 -0.099 0.000 1.163 61 Y CB 0.938 39.368 38.460 -0.051 0.000 1.207 61 Y HN 0.390 nan 8.280 nan 0.000 0.471 62 I N 0.543 121.032 120.570 -0.136 0.000 2.577 62 I HA 0.749 4.935 4.170 0.027 0.000 0.305 62 I C -1.186 174.881 176.117 -0.084 0.000 0.986 62 I CA -0.990 60.207 61.300 -0.172 0.000 1.189 62 I CB 1.496 39.300 38.000 -0.328 0.000 1.355 62 I HN 0.201 nan 8.210 nan 0.000 0.476 63 V N 4.196 124.118 119.914 0.013 0.000 2.555 63 V HA 0.499 4.636 4.120 0.027 0.000 0.302 63 V C -0.251 175.932 176.094 0.150 0.000 1.038 63 V CA -0.551 61.814 62.300 0.108 0.000 0.887 63 V CB 1.536 33.430 31.823 0.119 0.000 0.991 63 V HN 0.833 nan 8.190 nan 0.000 0.434 64 E N 2.799 123.130 120.200 0.220 0.000 2.293 64 E HA 0.578 4.944 4.350 0.027 0.000 0.270 64 E C -1.270 175.425 176.600 0.159 0.000 0.879 64 E CA -0.778 55.746 56.400 0.206 0.000 0.756 64 E CB 2.998 32.877 29.700 0.298 0.000 1.208 64 E HN 0.700 nan 8.360 nan 0.000 0.428 65 E N 1.852 122.101 120.200 0.081 0.000 2.235 65 E HA 0.390 4.756 4.350 0.027 0.000 0.265 65 E C -2.402 174.179 176.600 -0.033 0.000 0.940 65 E CA -2.159 54.223 56.400 -0.029 0.000 0.819 65 E CB 1.223 30.889 29.700 -0.058 0.000 1.206 65 E HN 0.204 nan 8.360 nan 0.000 0.409 66 P HA 0.043 nan 4.420 nan 0.000 0.269 66 P C 0.042 177.288 177.300 -0.090 0.000 1.215 66 P CA 0.128 63.184 63.100 -0.075 0.000 0.780 66 P CB 0.613 32.270 31.700 -0.072 0.000 0.898 67 K N -0.059 120.272 120.400 -0.115 0.000 2.214 67 K HA 0.270 4.606 4.320 0.027 0.000 0.201 67 K C 1.362 177.871 176.600 -0.152 0.000 1.049 67 K CA 1.417 57.640 56.287 -0.105 0.000 0.978 67 K CB -1.176 31.272 32.500 -0.086 0.000 0.842 67 K HN 0.693 nan 8.250 nan 0.000 0.474 68 Q N 0.401 120.039 119.800 -0.269 0.000 2.259 68 Q HA 0.601 4.958 4.340 0.027 0.000 0.249 68 Q C 0.561 176.368 176.000 -0.322 0.000 0.914 68 Q CA -0.056 55.539 55.803 -0.347 0.000 0.904 68 Q CB -0.222 28.158 28.738 -0.597 0.000 1.213 68 Q HN 0.981 nan 8.270 nan 0.000 0.428 69 Q N 0.967 120.664 119.800 -0.173 0.000 2.396 69 Q HA 0.445 4.801 4.340 0.027 0.000 0.221 69 Q C 0.590 176.600 176.000 0.016 0.000 1.025 69 Q CA 0.099 55.860 55.803 -0.071 0.000 0.946 69 Q CB 0.101 28.820 28.738 -0.031 0.000 1.224 69 Q HN 1.179 nan 8.270 nan 0.000 0.539 70 N N 0.194 118.949 118.700 0.090 0.000 2.735 70 N HA -0.132 4.625 4.740 0.027 0.000 0.248 70 N C -1.383 174.353 175.510 0.376 0.000 1.083 70 N CA 1.364 54.524 53.050 0.184 0.000 0.703 70 N CB -1.650 36.925 38.487 0.147 0.000 1.005 70 N HN 0.785 nan 8.380 nan 0.000 0.550 71 H N -0.671 118.427 119.070 0.048 0.000 2.609 71 H HA 0.362 4.932 4.556 0.023 0.000 0.344 71 H C -0.448 174.919 175.328 0.065 0.000 1.040 71 H CA -0.717 55.370 56.048 0.065 0.000 1.216 71 H CB 0.573 30.346 29.762 0.018 0.000 1.529 71 H HN 0.212 nan 8.280 nan 0.000 0.519 72 Y N 5.804 126.114 120.300 0.016 0.000 2.336 72 Y HA 0.369 4.931 4.550 0.020 0.000 0.331 72 Y C -2.642 173.154 175.900 -0.173 0.000 1.211 72 Y CA -1.610 56.416 58.100 -0.122 0.000 1.346 72 Y CB 0.979 39.236 38.460 -0.338 0.000 1.271 72 Y HN 0.465 nan 8.280 nan 0.000 0.538 73 P HA 0.210 nan 4.420 nan 0.000 0.290 73 P C -0.663 176.381 177.300 -0.426 0.000 1.302 73 P CA -0.333 62.177 63.100 -0.984 0.000 0.893 73 P CB 1.838 32.709 31.700 -1.381 0.000 1.272 74 D N -0.482 119.688 120.400 -0.383 0.000 2.123 74 D HA -0.066 4.590 4.640 0.027 0.000 0.196 74 D C 0.115 175.900 176.300 -0.858 0.000 0.992 74 D CA 1.980 55.630 54.000 -0.584 0.000 0.833 74 D CB -0.280 40.160 40.800 -0.601 0.000 0.954 74 D HN 0.344 nan 8.370 nan 0.000 0.455 75 F N -0.588 119.318 119.950 -0.075 0.000 2.557 75 F HA 0.319 4.866 4.527 0.033 0.000 0.316 75 F C -0.040 175.744 175.800 -0.027 0.000 1.141 75 F CA -0.807 57.178 58.000 -0.025 0.000 0.922 75 F CB 2.128 41.123 39.000 -0.008 0.000 1.194 75 F HN -0.508 nan 8.300 nan 0.000 0.443 76 T N 4.896 119.579 114.554 0.214 0.000 2.772 76 T HA 0.638 5.005 4.350 0.027 0.000 0.288 76 T C -0.674 174.177 174.700 0.252 0.000 0.994 76 T CA -0.414 61.836 62.100 0.249 0.000 0.951 76 T CB 0.605 69.691 68.868 0.364 0.000 0.933 76 T HN 0.158 nan 8.240 nan 0.000 0.447 77 L N 4.878 126.187 121.223 0.144 0.000 2.325 77 L HA 0.755 5.111 4.340 0.027 0.000 0.278 77 L C -0.580 176.464 176.870 0.290 0.000 1.023 77 L CA -0.698 54.210 54.840 0.113 0.000 0.811 77 L CB 0.824 42.783 42.059 -0.166 0.000 1.249 77 L HN 0.744 nan 8.230 nan 0.000 0.431 78 Y N -0.538 119.910 120.300 0.246 0.000 2.687 78 Y HA 0.544 5.110 4.550 0.026 0.000 0.338 78 Y C -1.515 174.416 175.900 0.051 0.000 1.189 78 Y CA -1.610 56.618 58.100 0.214 0.000 1.097 78 Y CB 0.964 39.370 38.460 -0.090 0.000 1.342 78 Y HN 0.409 nan 8.280 nan 0.000 0.461 79 K N 3.488 123.810 120.400 -0.131 0.000 2.156 79 K HA 0.316 4.653 4.320 0.027 0.000 0.271 79 K C -2.114 174.441 176.600 -0.076 0.000 0.995 79 K CA -1.866 54.233 56.287 -0.313 0.000 0.890 79 K CB 1.693 33.947 32.500 -0.410 0.000 1.073 79 K HN 0.483 nan 8.250 nan 0.000 0.454 80 P HA -0.203 nan 4.420 nan 0.000 0.221 80 P C 0.856 178.167 177.300 0.018 0.000 1.145 80 P CA 1.298 64.414 63.100 0.028 0.000 0.795 80 P CB 0.252 31.934 31.700 -0.029 0.000 0.775 81 S N -0.721 114.958 115.700 -0.035 0.000 2.371 81 S HA -0.053 4.433 4.470 0.027 0.000 0.224 81 S C 1.105 175.686 174.600 -0.032 0.000 1.029 81 S CA 0.776 58.954 58.200 -0.037 0.000 0.978 81 S CB -0.605 62.560 63.200 -0.059 0.000 0.833 81 S HN 0.049 nan 8.310 nan 0.000 0.466 82 E N 2.071 122.251 120.200 -0.034 0.000 2.400 82 E HA 0.334 4.701 4.350 0.027 0.000 0.232 82 E C -2.274 174.302 176.600 -0.040 0.000 0.988 82 E CA -2.279 54.099 56.400 -0.037 0.000 0.823 82 E CB 1.270 30.945 29.700 -0.040 0.000 1.246 82 E HN 0.289 nan 8.360 nan 0.000 0.441 83 P HA 0.051 nan 4.420 nan 0.000 0.236 83 P C 0.594 177.721 177.300 -0.289 0.000 1.177 83 P CA 0.555 63.527 63.100 -0.213 0.000 0.773 83 P CB 0.483 32.057 31.700 -0.210 0.000 0.878 84 N N -0.375 118.215 118.700 -0.184 0.000 2.251 84 N HA 0.088 4.844 4.740 0.027 0.000 0.217 84 N C 0.183 175.597 175.510 -0.161 0.000 1.124 84 N CA 0.275 53.217 53.050 -0.181 0.000 0.843 84 N CB 0.349 38.771 38.487 -0.109 0.000 1.024 84 N HN 0.169 nan 8.380 nan 0.000 0.501 85 K N 0.816 121.123 120.400 -0.154 0.000 3.202 85 K HA 0.227 4.563 4.320 0.027 0.000 0.206 85 K C -0.415 176.113 176.600 -0.120 0.000 1.142 85 K CA -0.184 56.040 56.287 -0.105 0.000 0.979 85 K CB 0.866 33.346 32.500 -0.033 0.000 0.863 85 K HN -0.060 nan 8.250 nan 0.000 0.479 86 K N 0.879 121.109 120.400 -0.283 0.000 2.202 86 K HA 0.349 4.685 4.320 0.027 0.000 0.264 86 K C -0.094 176.345 176.600 -0.269 0.000 1.010 86 K CA -0.103 55.980 56.287 -0.340 0.000 0.940 86 K CB 1.041 33.048 32.500 -0.821 0.000 0.983 86 K HN 0.079 nan 8.250 nan 0.000 0.475 87 I N 1.277 121.724 120.570 -0.204 0.000 2.509 87 I HA 0.333 4.519 4.170 0.027 0.000 0.293 87 I C -0.526 175.488 176.117 -0.172 0.000 1.020 87 I CA -0.842 60.244 61.300 -0.358 0.000 1.088 87 I CB 2.059 39.633 38.000 -0.710 0.000 1.267 87 I HN 0.587 nan 8.210 nan 0.000 0.430 88 A N 7.511 130.163 122.820 -0.281 0.000 2.318 88 A HA 0.879 5.215 4.320 0.027 0.000 0.324 88 A C -0.694 176.773 177.584 -0.194 0.000 1.170 88 A CA -0.465 51.412 52.037 -0.267 0.000 0.810 88 A CB 0.688 19.376 19.000 -0.520 0.000 1.198 88 A HN 0.654 nan 8.150 nan 0.000 0.484 89 I N 1.686 122.218 120.570 -0.063 0.000 2.466 89 I HA 0.386 4.573 4.170 0.027 0.000 0.289 89 I C -1.299 174.902 176.117 0.140 0.000 1.026 89 I CA -0.560 60.821 61.300 0.134 0.000 1.078 89 I CB 2.322 40.471 38.000 0.249 0.000 1.249 89 I HN 0.541 nan 8.210 nan 0.000 0.429 90 D N 5.675 126.176 120.400 0.167 0.000 2.646 90 D HA 0.511 5.167 4.640 0.027 0.000 0.245 90 D C -0.775 175.638 176.300 0.188 0.000 1.099 90 D CA -0.324 53.768 54.000 0.154 0.000 0.849 90 D CB 2.100 43.035 40.800 0.224 0.000 1.448 90 D HN 0.175 nan 8.370 nan 0.000 0.489 91 I N 3.136 123.831 120.570 0.208 0.000 2.331 91 I HA 0.321 4.507 4.170 0.027 0.000 0.292 91 I C 0.176 176.410 176.117 0.196 0.000 0.998 91 I CA -0.554 60.883 61.300 0.229 0.000 1.267 91 I CB 0.796 38.994 38.000 0.330 0.000 1.386 91 I HN 0.117 nan 8.210 nan 0.000 0.476 92 K N 4.568 125.059 120.400 0.152 0.000 2.375 92 K HA 0.685 5.021 4.320 0.027 0.000 0.249 92 K C -0.606 176.205 176.600 0.352 0.000 0.942 92 K CA -0.642 55.776 56.287 0.219 0.000 0.806 92 K CB 2.733 35.318 32.500 0.141 0.000 1.227 92 K HN 0.509 nan 8.250 nan 0.000 0.430 93 T N 0.213 115.024 114.554 0.428 0.000 2.912 93 T HA 0.537 4.903 4.350 0.027 0.000 0.299 93 T C -0.627 174.245 174.700 0.287 0.000 1.052 93 T CA -0.523 61.837 62.100 0.433 0.000 0.996 93 T CB 2.231 71.362 68.868 0.439 0.000 1.070 93 T HN 0.572 nan 8.240 nan 0.000 0.465 94 T N 1.022 115.645 114.554 0.115 0.000 2.762 94 T HA 0.694 5.060 4.350 0.027 0.000 0.301 94 T C -1.960 172.560 174.700 -0.300 0.000 1.299 94 T CA -0.666 61.342 62.100 -0.153 0.000 1.005 94 T CB 1.063 69.554 68.868 -0.628 0.000 1.377 94 T HN 0.610 nan 8.240 nan 0.000 0.504 95 Y N -0.572 119.412 120.300 -0.527 0.000 2.693 95 Y HA 0.900 5.463 4.550 0.022 0.000 0.331 95 Y C -0.326 175.328 175.900 -0.410 0.000 1.092 95 Y CA -0.802 56.799 58.100 -0.832 0.000 1.131 95 Y CB 1.068 38.932 38.460 -0.992 0.000 1.318 95 Y HN 0.740 nan 8.280 nan 0.000 0.510 96 T N -1.695 112.654 114.554 -0.341 0.000 2.812 96 T HA 0.823 5.189 4.350 0.027 0.000 0.294 96 T C -0.756 174.007 174.700 0.104 0.000 1.159 96 T CA -0.350 61.632 62.100 -0.196 0.000 1.008 96 T CB 0.893 69.691 68.868 -0.117 0.000 1.289 96 T HN 1.249 nan 8.240 nan 0.000 0.514 103 I N -1.679 118.878 120.570 -0.023 0.000 3.217 103 I HA 0.874 5.061 4.170 0.027 0.000 0.308 103 I C -0.134 176.100 176.117 0.194 0.000 1.091 103 I CA -1.233 60.058 61.300 -0.014 0.000 1.013 103 I CB 2.245 40.124 38.000 -0.201 0.000 1.250 103 I HN 0.790 nan 8.210 nan 0.000 0.496 104 K N 0.959 121.318 120.400 -0.067 0.000 2.557 104 K HA 0.549 4.886 4.320 0.027 0.000 0.261 104 K C -2.191 174.271 176.600 -0.230 0.000 0.932 104 K CA -0.681 55.661 56.287 0.092 0.000 0.829 104 K CB 1.652 34.248 32.500 0.161 0.000 1.358 104 K HN 0.537 nan 8.250 nan 0.000 0.430 105 F N 0.653 120.696 119.950 0.155 0.000 2.575 105 F HA 0.476 5.014 4.527 0.019 0.000 0.330 105 F C 0.214 176.075 175.800 0.102 0.000 1.056 105 F CA -0.669 57.393 58.000 0.104 0.000 0.964 105 F CB 2.399 41.468 39.000 0.114 0.000 1.258 105 F HN 0.598 nan 8.300 nan 0.000 0.484 106 T N 0.192 114.916 114.554 0.285 0.000 2.767 106 T HA 0.525 4.891 4.350 0.027 0.000 0.284 106 T C -0.086 174.724 174.700 0.182 0.000 0.973 106 T CA -0.630 61.570 62.100 0.167 0.000 0.996 106 T CB 0.705 69.641 68.868 0.112 0.000 0.927 106 T HN 0.548 nan 8.240 nan 0.000 0.456 107 L N 2.557 123.843 121.223 0.105 0.000 2.928 107 L HA 0.522 4.879 4.340 0.027 0.000 0.246 107 L C 1.229 178.129 176.870 0.050 0.000 1.239 107 L CA -0.382 54.515 54.840 0.095 0.000 1.035 107 L CB -0.607 41.501 42.059 0.081 0.000 1.360 107 L HN 1.214 nan 8.230 nan 0.000 0.529 108 G N -0.587 108.228 108.800 0.025 0.000 2.612 108 G HA2 -0.006 3.971 3.960 0.027 0.000 0.686 108 G HA3 -0.006 3.971 3.960 0.027 0.000 0.686 108 G C -0.138 174.668 174.900 -0.156 0.000 1.274 108 G CA -0.708 44.386 45.100 -0.009 0.000 0.849 108 G HN 0.284 nan 8.290 nan 0.000 0.595 109 G N -1.056 107.609 108.800 -0.225 0.000 2.503 109 G HA2 0.604 4.580 3.960 0.027 0.000 0.257 109 G HA3 0.604 4.580 3.960 0.027 0.000 0.257 109 G C 0.562 175.199 174.900 -0.438 0.000 1.214 109 G CA 0.566 45.451 45.100 -0.358 0.000 0.839 109 G HN 1.772 nan 8.290 nan 0.000 0.559 110 Y N -1.508 118.596 120.300 -0.327 0.000 2.467 110 Y HA 0.247 4.816 4.550 0.032 0.000 0.250 110 Y C 1.857 177.618 175.900 -0.231 0.000 1.155 110 Y CA 0.318 58.246 58.100 -0.288 0.000 1.249 110 Y CB -0.167 38.245 38.460 -0.081 0.000 1.146 110 Y HN 0.448 nan 8.280 nan 0.000 0.524 111 T N -2.917 111.473 114.554 -0.274 0.000 3.054 111 T HA 0.233 4.600 4.350 0.027 0.000 0.255 111 T C 1.094 175.656 174.700 -0.230 0.000 1.035 111 T CA 0.362 62.355 62.100 -0.178 0.000 0.941 111 T CB -0.363 68.397 68.868 -0.181 0.000 1.026 111 T HN 0.377 nan 8.240 nan 0.000 0.533 112 S N 2.121 117.599 115.700 -0.371 0.000 3.145 112 S HA 0.256 4.742 4.470 0.027 0.000 0.174 112 S C 1.478 175.867 174.600 -0.353 0.000 0.981 112 S CA 0.122 58.128 58.200 -0.324 0.000 1.620 112 S CB -1.121 61.924 63.200 -0.258 0.000 0.569 112 S HN 0.374 nan 8.310 nan 0.000 0.523 113 F N 2.590 122.412 119.950 -0.213 0.000 2.250 113 F HA 0.079 4.618 4.527 0.020 0.000 0.301 113 F C 2.211 177.677 175.800 -0.558 0.000 1.077 113 F CA 0.712 58.556 58.000 -0.259 0.000 1.348 113 F CB -1.160 37.759 39.000 -0.134 0.000 1.040 113 F HN 0.407 nan 8.300 nan 0.000 0.509 114 I N -0.809 119.235 120.570 -0.877 0.000 2.756 114 I HA -0.033 4.154 4.170 0.027 0.000 0.262 114 I C 2.050 177.879 176.117 -0.480 0.000 1.225 114 I CA 1.184 61.982 61.300 -0.837 0.000 1.472 114 I CB -0.376 37.244 38.000 -0.634 0.000 1.094 114 I HN 0.117 nan 8.210 nan 0.000 0.454 115 R N 0.567 120.867 120.500 -0.333 0.000 2.279 115 R HA 0.228 4.585 4.340 0.027 0.000 0.195 115 R C 0.160 176.390 176.300 -0.116 0.000 0.905 115 R CA 0.021 56.017 56.100 -0.173 0.000 1.044 115 R CB 0.197 30.427 30.300 -0.115 0.000 1.056 115 R HN 0.296 nan 8.270 nan 0.000 0.535 116 N N 0.720 119.349 118.700 -0.119 0.000 2.577 116 N HA 0.014 4.771 4.740 0.027 0.000 0.275 116 N C -0.308 175.212 175.510 0.016 0.000 1.091 116 N CA -0.109 52.919 53.050 -0.037 0.000 0.843 116 N CB 1.199 39.669 38.487 -0.029 0.000 1.295 116 N HN -0.140 nan 8.380 nan 0.000 0.530 117 N N 1.805 120.544 118.700 0.065 0.000 2.242 117 N HA -0.164 4.592 4.740 0.027 0.000 0.193 117 N C 0.634 176.266 175.510 0.203 0.000 1.000 117 N CA 2.090 55.245 53.050 0.175 0.000 0.885 117 N CB 0.277 38.867 38.487 0.171 0.000 0.988 117 N HN 0.495 nan 8.380 nan 0.000 0.444 118 T N -1.347 113.285 114.554 0.129 0.000 3.040 118 T HA 0.114 4.481 4.350 0.027 0.000 0.266 118 T C 0.043 174.781 174.700 0.063 0.000 1.005 118 T CA -0.408 61.757 62.100 0.108 0.000 0.906 118 T CB 0.391 69.307 68.868 0.080 0.000 1.082 118 T HN 0.126 nan 8.240 nan 0.000 0.531 119 K N 2.382 122.820 120.400 0.063 0.000 2.285 119 K HA 0.175 4.512 4.320 0.027 0.000 0.286 119 K C -0.297 176.313 176.600 0.016 0.000 1.072 119 K CA -0.010 56.285 56.287 0.013 0.000 0.913 119 K CB -0.023 32.474 32.500 -0.004 0.000 1.067 119 K HN 0.052 nan 8.250 nan 0.000 0.479 120 N N 2.084 120.678 118.700 -0.177 0.000 2.727 120 N HA -0.249 4.508 4.740 0.027 0.000 0.249 120 N C -1.056 174.347 175.510 -0.179 0.000 1.048 120 N CA 0.960 53.793 53.050 -0.362 0.000 0.714 120 N CB -1.065 37.377 38.487 -0.075 0.000 0.959 120 N HN 0.570 nan 8.380 nan 0.000 0.544 121 I N -1.417 119.055 120.570 -0.163 0.000 2.769 121 I HA 0.357 4.544 4.170 0.027 0.000 0.298 121 I C 1.241 177.405 176.117 0.078 0.000 1.128 121 I CA -0.952 60.353 61.300 0.009 0.000 1.031 121 I CB 1.536 39.575 38.000 0.066 0.000 1.235 121 I HN -0.106 nan 8.210 nan 0.000 0.423 122 V N 3.794 123.778 119.914 0.118 0.000 2.453 122 V HA 0.037 4.173 4.120 0.027 0.000 0.247 122 V C 0.046 176.009 176.094 -0.218 0.000 1.048 122 V CA 1.117 63.419 62.300 0.003 0.000 1.049 122 V CB -1.010 30.810 31.823 -0.005 0.000 0.672 122 V HN 0.632 nan 8.190 nan 0.000 0.457 123 Y N -0.511 119.929 120.300 0.234 0.000 2.512 123 Y HA 0.684 5.251 4.550 0.028 0.000 0.348 123 Y C -2.650 173.408 175.900 0.264 0.000 0.990 123 Y CA -3.049 55.142 58.100 0.152 0.000 1.033 123 Y CB 1.627 40.054 38.460 -0.055 0.000 1.259 123 Y HN -0.104 nan 8.280 nan 0.000 0.461 124 P HA -0.085 nan 4.420 nan 0.000 0.263 124 P C 0.680 178.238 177.300 0.430 0.000 1.175 124 P CA 0.468 63.754 63.100 0.310 0.000 0.761 124 P CB 0.338 32.162 31.700 0.206 0.000 0.794 125 F N 4.309 124.447 119.950 0.312 0.000 2.141 125 F HA -0.310 4.232 4.527 0.025 0.000 0.300 125 F C 1.515 177.538 175.800 0.371 0.000 1.079 125 F CA 2.431 60.658 58.000 0.377 0.000 1.264 125 F CB -0.446 38.726 39.000 0.286 0.000 1.011 125 F HN 0.352 nan 8.300 nan 0.000 0.487 126 D N -0.802 119.763 120.400 0.275 0.000 2.310 126 D HA -0.201 4.455 4.640 0.027 0.000 0.212 126 D C 1.656 177.959 176.300 0.005 0.000 0.965 126 D CA 1.126 55.196 54.000 0.117 0.000 0.879 126 D CB -1.047 39.837 40.800 0.140 0.000 0.921 126 D HN 0.482 nan 8.370 nan 0.000 0.510 127 Q N -1.078 118.703 119.800 -0.032 0.000 2.451 127 Q HA 0.027 4.384 4.340 0.027 0.000 0.206 127 Q C -0.319 175.446 176.000 -0.392 0.000 0.947 127 Q CA 0.234 55.901 55.803 -0.227 0.000 0.937 127 Q CB 0.062 28.605 28.738 -0.324 0.000 1.025 127 Q HN 0.410 nan 8.270 nan 0.000 0.511 128 Y N 0.610 120.793 120.300 -0.196 0.000 2.326 128 Y HA 0.138 4.707 4.550 0.031 0.000 0.337 128 Y C 1.172 176.900 175.900 -0.288 0.000 1.023 128 Y CA -0.643 57.277 58.100 -0.299 0.000 1.143 128 Y CB 0.674 38.887 38.460 -0.411 0.000 1.183 128 Y HN 0.054 nan 8.280 nan 0.000 0.485 129 I N -0.234 120.247 120.570 -0.150 0.000 3.968 129 I HA 0.634 4.820 4.170 0.027 0.000 0.328 129 I C 0.359 176.419 176.117 -0.096 0.000 1.290 129 I CA 0.059 61.304 61.300 -0.091 0.000 1.163 129 I CB 0.338 38.300 38.000 -0.063 0.000 1.024 129 I HN 0.442 nan 8.210 nan 0.000 0.413 130 A N 0.855 123.511 122.820 -0.272 0.000 2.547 130 A HA 0.663 4.999 4.320 0.027 0.000 0.297 130 A C -1.413 175.807 177.584 -0.606 0.000 1.056 130 A CA -0.416 51.444 52.037 -0.296 0.000 0.688 130 A CB 0.933 19.712 19.000 -0.368 0.000 1.282 130 A HN 0.364 nan 8.150 nan 0.000 0.400 131 H N 1.564 120.633 119.070 -0.001 0.000 2.887 131 H HA 0.288 4.859 4.556 0.026 0.000 0.300 131 H C -1.449 174.033 175.328 0.256 0.000 1.038 131 H CA -0.247 55.860 56.048 0.098 0.000 1.352 131 H CB 0.670 30.575 29.762 0.238 0.000 1.473 131 H HN 0.662 nan 8.280 nan 0.000 0.503 132 W N 3.047 124.416 121.300 0.115 0.000 2.512 132 W HA 0.387 5.061 4.660 0.024 0.000 0.335 132 W C 0.034 176.592 176.519 0.066 0.000 1.088 132 W CA -0.876 56.505 57.345 0.060 0.000 1.236 132 W CB 1.023 30.484 29.460 0.001 0.000 1.307 132 W HN 0.326 nan 8.180 nan 0.000 0.567 133 I N 4.259 124.982 120.570 0.255 0.000 2.389 133 I HA 0.313 4.500 4.170 0.027 0.000 0.288 133 I C -0.282 175.797 176.117 -0.063 0.000 0.999 133 I CA -1.191 60.168 61.300 0.098 0.000 1.129 133 I CB 1.214 39.244 38.000 0.050 0.000 1.288 133 I HN 0.214 nan 8.210 nan 0.000 0.444 134 I N 5.600 126.099 120.570 -0.119 0.000 2.306 134 I HA 0.324 4.510 4.170 0.027 0.000 0.288 134 I C 0.707 176.502 176.117 -0.538 0.000 1.036 134 I CA -0.268 60.841 61.300 -0.319 0.000 1.221 134 I CB 1.497 39.424 38.000 -0.120 0.000 1.385 134 I HN 0.609 nan 8.210 nan 0.000 0.472 135 G N 5.789 113.864 108.800 -1.208 0.000 2.322 135 G HA2 0.490 4.467 3.960 0.027 0.000 0.309 135 G HA3 0.490 4.467 3.960 0.027 0.000 0.309 135 G C -1.346 173.006 174.900 -0.914 0.000 1.121 135 G CA -0.185 44.143 45.100 -1.287 0.000 0.886 135 G HN 0.382 nan 8.290 nan 0.000 0.447 136 Y N 1.103 121.238 120.300 -0.275 0.000 2.377 136 Y HA 0.497 5.065 4.550 0.030 0.000 0.339 136 Y C 0.096 175.941 175.900 -0.091 0.000 1.011 136 Y CA -0.581 57.330 58.100 -0.316 0.000 1.093 136 Y CB 2.664 40.742 38.460 -0.636 0.000 1.201 136 Y HN 0.375 nan 8.280 nan 0.000 0.455 137 V N 4.426 124.350 119.914 0.016 0.000 2.487 137 V HA 0.446 4.582 4.120 0.027 0.000 0.298 137 V C -1.160 174.929 176.094 -0.008 0.000 1.028 137 V CA -1.186 61.111 62.300 -0.005 0.000 0.860 137 V CB 0.984 32.808 31.823 0.001 0.000 0.991 137 V HN 0.635 nan 8.190 nan 0.000 0.427 138 Y N 0.850 121.159 120.300 0.016 0.000 2.499 138 Y HA 0.829 5.391 4.550 0.019 0.000 0.347 138 Y C -0.074 175.911 175.900 0.141 0.000 0.987 138 Y CA -1.092 57.045 58.100 0.061 0.000 1.044 138 Y CB 1.523 40.052 38.460 0.115 0.000 1.245 138 Y HN 0.494 nan 8.280 nan 0.000 0.461 139 T N 4.617 119.319 114.554 0.247 0.000 2.728 139 T HA 0.424 4.790 4.350 0.027 0.000 0.296 139 T C 0.127 175.044 174.700 0.361 0.000 0.940 139 T CA -0.943 61.274 62.100 0.195 0.000 1.013 139 T CB 0.161 69.111 68.868 0.137 0.000 0.912 139 T HN 0.832 nan 8.240 nan 0.000 0.484 148 L N 2.690 123.934 121.223 0.035 0.000 2.851 148 L HA 0.442 4.799 4.340 0.027 0.000 0.237 148 L C 0.752 177.613 176.870 -0.016 0.000 1.257 148 L CA -0.001 54.852 54.840 0.020 0.000 1.061 148 L CB -0.643 41.421 42.059 0.009 0.000 1.372 148 L HN 0.645 nan 8.230 nan 0.000 0.493 149 K N -0.078 120.297 120.400 -0.042 0.000 2.395 149 K HA 0.774 5.110 4.320 0.027 0.000 0.247 149 K C 0.011 176.465 176.600 -0.244 0.000 0.973 149 K CA -0.377 55.799 56.287 -0.186 0.000 0.828 149 K CB 1.112 33.423 32.500 -0.315 0.000 1.272 149 K HN 0.111 nan 8.250 nan 0.000 0.439 150 T N -1.708 112.624 114.554 -0.370 0.000 2.912 150 T HA 0.804 5.170 4.350 0.027 0.000 0.280 150 T C -0.369 174.047 174.700 -0.474 0.000 0.989 150 T CA -0.399 61.474 62.100 -0.377 0.000 0.995 150 T CB 0.417 68.959 68.868 -0.543 0.000 1.077 150 T HN 0.514 nan 8.240 nan 0.000 0.531 151 Y N -1.728 118.459 120.300 -0.189 0.000 2.677 151 Y HA 0.615 5.181 4.550 0.026 0.000 0.334 151 Y C 0.736 176.576 175.900 -0.101 0.000 1.154 151 Y CA -0.935 57.097 58.100 -0.114 0.000 1.070 151 Y CB 0.973 39.384 38.460 -0.081 0.000 1.294 151 Y HN 1.066 nan 8.280 nan 0.000 0.475 152 N N -0.234 118.536 118.700 0.116 0.000 2.432 152 N HA 0.486 5.242 4.740 0.027 0.000 0.292 152 N C 0.650 176.196 175.510 0.060 0.000 1.193 152 N CA -0.480 52.601 53.050 0.051 0.000 0.878 152 N CB 0.629 39.128 38.487 0.021 0.000 1.252 152 N HN 0.670 nan 8.380 nan 0.000 0.520 153 I N -0.095 120.497 120.570 0.037 0.000 2.300 153 I HA -0.289 3.898 4.170 0.027 0.000 0.252 153 I C 2.855 178.985 176.117 0.022 0.000 1.119 153 I CA 2.284 63.600 61.300 0.027 0.000 1.384 153 I CB -0.843 37.170 38.000 0.021 0.000 1.062 153 I HN 0.833 nan 8.210 nan 0.000 0.426 154 N N 0.942 119.657 118.700 0.025 0.000 2.459 154 N HA -0.121 4.635 4.740 0.027 0.000 0.181 154 N C 1.612 177.138 175.510 0.026 0.000 1.046 154 N CA 1.178 54.240 53.050 0.021 0.000 0.904 154 N CB -0.583 37.916 38.487 0.019 0.000 0.964 154 N HN 0.616 nan 8.380 nan 0.000 0.444 155 E N -0.507 119.721 120.200 0.047 0.000 2.476 155 E HA 0.173 4.540 4.350 0.027 0.000 0.196 155 E C 0.876 177.462 176.600 -0.023 0.000 1.029 155 E CA -0.509 55.928 56.400 0.060 0.000 0.896 155 E CB 0.262 30.080 29.700 0.197 0.000 1.012 155 E HN 0.244 nan 8.360 nan 0.000 0.475 156 L N 2.558 123.757 121.223 -0.040 0.000 2.010 156 L HA -0.302 4.055 4.340 0.027 0.000 0.219 156 L C 1.887 178.690 176.870 -0.112 0.000 1.077 156 L CA 2.404 57.192 54.840 -0.086 0.000 0.773 156 L CB -1.054 40.980 42.059 -0.042 0.000 0.892 156 L HN 0.356 nan 8.230 nan 0.000 0.436 157 N N -1.778 116.880 118.700 -0.069 0.000 2.585 157 N HA -0.102 4.655 4.740 0.027 0.000 0.188 157 N C 1.157 176.619 175.510 -0.081 0.000 1.102 157 N CA 1.034 54.046 53.050 -0.064 0.000 0.920 157 N CB -0.137 38.330 38.487 -0.033 0.000 0.963 157 N HN 0.507 nan 8.380 nan 0.000 0.447 158 E N 0.765 120.900 120.200 -0.108 0.000 2.511 158 E HA 0.244 4.611 4.350 0.027 0.000 0.209 158 E C 0.480 176.953 176.600 -0.210 0.000 0.986 158 E CA -0.324 56.018 56.400 -0.096 0.000 0.974 158 E CB -0.152 29.547 29.700 -0.002 0.000 1.030 158 E HN 0.456 nan 8.360 nan 0.000 0.490 159 I N 2.750 123.078 120.570 -0.402 0.000 2.517 159 I HA 0.191 4.378 4.170 0.027 0.000 0.285 159 I C -2.284 173.647 176.117 -0.309 0.000 1.106 159 I CA -1.716 59.227 61.300 -0.596 0.000 1.402 159 I CB 1.152 38.742 38.000 -0.682 0.000 1.399 159 I HN 0.080 nan 8.210 nan 0.000 0.535 160 P HA 0.236 nan 4.420 nan 0.000 0.276 160 P C -0.976 176.205 177.300 -0.198 0.000 1.230 160 P CA -0.395 62.611 63.100 -0.157 0.000 0.776 160 P CB 0.600 32.252 31.700 -0.081 0.000 0.888 161 K N 3.701 123.947 120.400 -0.256 0.000 2.110 161 K HA 0.347 4.684 4.320 0.027 0.000 0.263 161 K C -1.565 174.835 176.600 -0.333 0.000 0.975 161 K CA -1.438 54.608 56.287 -0.400 0.000 0.895 161 K CB 0.801 32.888 32.500 -0.687 0.000 1.060 161 K HN 0.376 nan 8.250 nan 0.000 0.448 162 P HA 0.049 nan 4.420 nan 0.000 0.258 162 P C -1.466 175.841 177.300 0.012 0.000 1.416 162 P CA 0.094 63.130 63.100 -0.108 0.000 0.927 162 P CB 0.016 31.682 31.700 -0.056 0.000 1.444 163 Y N -4.708 115.586 120.300 -0.011 0.000 2.504 163 Y HA 0.697 5.263 4.550 0.027 0.000 0.344 163 Y C 0.965 176.910 175.900 0.075 0.000 1.023 163 Y CA -1.229 56.920 58.100 0.082 0.000 1.020 163 Y CB 0.429 38.936 38.460 0.078 0.000 1.282 163 Y HN -0.349 nan 8.280 nan 0.000 0.454 164 K N 1.496 122.054 120.400 0.263 0.000 2.356 164 K HA 0.651 4.988 4.320 0.027 0.000 0.195 164 K C 0.510 177.226 176.600 0.194 0.000 1.037 164 K CA 0.663 57.040 56.287 0.150 0.000 1.014 164 K CB 0.004 32.569 32.500 0.108 0.000 0.815 164 K HN 1.514 nan 8.250 nan 0.000 0.507 165 G N -1.164 107.815 108.800 0.298 0.000 2.579 165 G HA2 0.484 4.461 3.960 0.027 0.000 0.292 165 G HA3 0.484 4.461 3.960 0.027 0.000 0.292 165 G C -1.902 173.108 174.900 0.182 0.000 1.484 165 G CA -0.088 45.134 45.100 0.203 0.000 0.813 165 G HN 0.381 nan 8.290 nan 0.000 0.515 166 V N 0.542 120.497 119.914 0.069 0.000 2.808 166 V HA 0.707 4.843 4.120 0.027 0.000 0.308 166 V C -0.762 175.271 176.094 -0.102 0.000 1.099 166 V CA -0.975 61.304 62.300 -0.034 0.000 0.920 166 V CB 2.173 33.922 31.823 -0.123 0.000 1.014 166 V HN 0.780 nan 8.190 nan 0.000 0.425 167 K N 1.977 122.276 120.400 -0.168 0.000 2.385 167 K HA 0.879 5.216 4.320 0.027 0.000 0.248 167 K C -1.163 175.333 176.600 -0.173 0.000 0.955 167 K CA -0.587 55.541 56.287 -0.264 0.000 0.816 167 K CB 2.432 34.535 32.500 -0.661 0.000 1.250 167 K HN 0.460 nan 8.250 nan 0.000 0.434 168 V N 2.934 122.790 119.914 -0.096 0.000 3.130 168 V HA 0.879 5.015 4.120 0.027 0.000 0.310 168 V C -1.971 174.129 176.094 0.010 0.000 1.158 168 V CA -0.646 61.470 62.300 -0.307 0.000 1.029 168 V CB 1.600 33.039 31.823 -0.640 0.000 1.057 168 V HN 0.700 nan 8.190 nan 0.000 0.436 169 F N 3.012 122.836 119.950 -0.210 0.000 2.719 169 F HA 0.755 5.301 4.527 0.032 0.000 0.309 169 F C -1.903 173.742 175.800 -0.259 0.000 1.138 169 F CA -1.180 56.700 58.000 -0.199 0.000 0.943 169 F CB 1.487 40.344 39.000 -0.238 0.000 1.304 169 F HN 0.591 nan 8.300 nan 0.000 0.445 170 L N 2.532 123.774 121.223 0.031 0.000 2.362 170 L HA 0.824 5.181 4.340 0.027 0.000 0.275 170 L C -1.373 175.479 176.870 -0.030 0.000 0.998 170 L CA -0.457 54.329 54.840 -0.091 0.000 0.820 170 L CB 1.807 43.715 42.059 -0.251 0.000 1.270 170 L HN 0.946 nan 8.230 nan 0.000 0.415 171 Q N 2.539 122.330 119.800 -0.015 0.000 2.527 171 Q HA 0.306 4.662 4.340 0.027 0.000 0.280 171 Q C -1.852 174.120 176.000 -0.047 0.000 0.977 171 Q CA -0.561 55.188 55.803 -0.090 0.000 0.837 171 Q CB 2.082 30.787 28.738 -0.056 0.000 1.454 171 Q HN 0.647 nan 8.270 nan 0.000 0.387 172 D N 2.388 122.725 120.400 -0.105 0.000 2.414 172 D HA -0.002 4.655 4.640 0.027 0.000 0.242 172 D C 0.517 176.767 176.300 -0.084 0.000 1.129 172 D CA 0.108 54.130 54.000 0.037 0.000 0.885 172 D CB 1.146 41.912 40.800 -0.057 0.000 1.198 172 D HN 0.547 nan 8.370 nan 0.000 0.437 173 K N 3.259 123.696 120.400 0.062 0.000 2.032 173 K HA -0.147 4.190 4.320 0.027 0.000 0.209 173 K C 2.220 178.617 176.600 -0.337 0.000 1.048 173 K CA 1.219 57.479 56.287 -0.044 0.000 0.927 173 K CB -0.144 32.407 32.500 0.086 0.000 0.712 173 K HN 0.710 nan 8.250 nan 0.000 0.441 174 W N 0.813 121.776 121.300 -0.562 0.000 2.363 174 W HA -0.143 4.533 4.660 0.027 0.000 0.296 174 W C 1.258 177.581 176.519 -0.326 0.000 1.212 174 W CA 0.626 57.421 57.345 -0.916 0.000 1.260 174 W CB -0.817 28.290 29.460 -0.588 0.000 1.131 174 W HN -0.146 nan 8.180 nan 0.000 0.530 175 V N 3.175 122.446 119.914 -1.073 0.000 2.626 175 V HA -0.274 3.863 4.120 0.027 0.000 0.252 175 V C 2.286 178.115 176.094 -0.442 0.000 1.067 175 V CA 2.170 63.844 62.300 -1.042 0.000 1.081 175 V CB -0.788 30.374 31.823 -1.102 0.000 0.686 175 V HN 0.410 nan 8.190 nan 0.000 0.468 176 I N -1.868 118.524 120.570 -0.298 0.000 4.018 176 I HA 0.547 4.734 4.170 0.027 0.000 0.337 176 I C 0.957 177.070 176.117 -0.007 0.000 1.327 176 I CA -0.286 60.907 61.300 -0.178 0.000 1.100 176 I CB -0.113 37.848 38.000 -0.064 0.000 1.025 176 I HN 0.049 nan 8.210 nan 0.000 0.396 177 A N 1.727 124.585 122.820 0.064 0.000 2.425 177 A HA 0.649 4.986 4.320 0.027 0.000 0.249 177 A C 0.642 178.483 177.584 0.428 0.000 1.084 177 A CA 0.340 52.546 52.037 0.281 0.000 0.781 177 A CB 0.022 19.226 19.000 0.339 0.000 1.019 177 A HN 0.496 nan 8.150 nan 0.000 0.490 178 G N -0.035 109.008 108.800 0.404 0.000 2.642 178 G HA2 0.473 4.449 3.960 0.027 0.000 0.291 178 G HA3 0.473 4.449 3.960 0.027 0.000 0.291 178 G C 0.024 175.160 174.900 0.393 0.000 1.345 178 G CA 0.295 45.556 45.100 0.270 0.000 1.043 178 G HN 0.703 nan 8.290 nan 0.000 0.528 179 D N -1.701 118.762 120.400 0.105 0.000 2.398 179 D HA 0.091 4.747 4.640 0.027 0.000 0.210 179 D C 0.638 177.104 176.300 0.277 0.000 1.094 179 D CA -0.015 53.952 54.000 -0.055 0.000 0.839 179 D CB 0.121 40.701 40.800 -0.366 0.000 0.963 179 D HN 0.181 nan 8.370 nan 0.000 0.506 180 L N 0.934 122.363 121.223 0.343 0.000 2.325 180 L HA 0.662 5.018 4.340 0.027 0.000 0.278 180 L C 0.480 177.608 176.870 0.430 0.000 1.023 180 L CA -1.487 53.566 54.840 0.355 0.000 0.811 180 L CB 1.765 43.961 42.059 0.228 0.000 1.249 180 L HN -0.090 nan 8.230 nan 0.000 0.431 181 A N 1.616 124.696 122.820 0.433 0.000 2.520 181 A HA 0.343 4.679 4.320 0.027 0.000 0.235 181 A C 1.178 178.887 177.584 0.208 0.000 1.065 181 A CA 0.481 52.728 52.037 0.350 0.000 0.764 181 A CB 0.327 19.592 19.000 0.442 0.000 1.002 181 A HN 0.983 nan 8.150 nan 0.000 0.502 182 G N 0.012 108.883 108.800 0.119 0.000 2.539 182 G HA2 0.337 4.314 3.960 0.027 0.000 0.215 182 G HA3 0.337 4.314 3.960 0.027 0.000 0.215 182 G C 0.575 175.526 174.900 0.084 0.000 1.141 182 G CA 1.088 46.241 45.100 0.088 0.000 0.806 182 G HN 1.560 nan 8.290 nan 0.000 0.533 183 S N -2.451 113.306 115.700 0.095 0.000 2.596 183 S HA 0.657 5.143 4.470 0.027 0.000 0.270 183 S C 0.634 175.297 174.600 0.105 0.000 1.155 183 S CA 0.064 58.310 58.200 0.078 0.000 0.827 183 S CB 1.448 64.671 63.200 0.040 0.000 1.130 183 S HN 0.290 nan 8.310 nan 0.000 0.467 184 G N 1.538 110.388 108.800 0.084 0.000 2.664 184 G HA2 0.029 4.005 3.960 0.027 0.000 0.216 184 G HA3 0.029 4.005 3.960 0.027 0.000 0.216 184 G C 1.071 176.002 174.900 0.051 0.000 1.243 184 G CA 0.591 45.748 45.100 0.095 0.000 0.859 184 G HN 0.807 nan 8.290 nan 0.000 0.574 185 N N 1.264 119.979 118.700 0.026 0.000 2.309 185 N HA -0.085 4.672 4.740 0.027 0.000 0.182 185 N C 1.635 177.126 175.510 -0.031 0.000 1.018 185 N CA 1.979 55.030 53.050 0.001 0.000 0.876 185 N CB -1.012 37.478 38.487 0.004 0.000 0.972 185 N HN 0.366 nan 8.380 nan 0.000 0.434 186 T N -3.497 111.035 114.554 -0.037 0.000 3.206 186 T HA 0.075 4.442 4.350 0.027 0.000 0.253 186 T C 0.290 174.895 174.700 -0.159 0.000 1.042 186 T CA 0.073 62.130 62.100 -0.073 0.000 0.931 186 T CB -1.416 67.430 68.868 -0.036 0.000 1.029 186 T HN 0.384 nan 8.240 nan 0.000 0.564 187 T N 0.842 115.274 114.554 -0.204 0.000 3.078 187 T HA -0.246 4.121 4.350 0.027 0.000 0.442 187 T C -0.197 174.135 174.700 -0.614 0.000 0.774 187 T CA 0.384 62.181 62.100 -0.504 0.000 2.261 187 T CB -2.286 66.087 68.868 -0.824 0.000 1.629 187 T HN 0.686 nan 8.240 nan 0.000 0.552 188 N N 0.680 119.252 118.700 -0.214 0.000 2.430 188 N HA 0.516 5.273 4.740 0.027 0.000 0.298 188 N C 0.356 175.807 175.510 -0.098 0.000 1.130 188 N CA -0.965 51.995 53.050 -0.150 0.000 0.894 188 N CB 1.230 39.679 38.487 -0.063 0.000 1.209 188 N HN 0.442 nan 8.380 nan 0.000 0.503 189 I N 0.965 121.343 120.570 -0.320 0.000 2.529 189 I HA 0.117 4.304 4.170 0.027 0.000 0.284 189 I C 1.224 177.173 176.117 -0.279 0.000 1.082 189 I CA -0.132 60.706 61.300 -0.770 0.000 1.406 189 I CB 0.734 38.222 38.000 -0.853 0.000 1.405 189 I HN 0.428 nan 8.210 nan 0.000 0.548 190 G N 3.989 112.705 108.800 -0.139 0.000 2.389 190 G HA2 0.475 4.452 3.960 0.027 0.000 0.317 190 G HA3 0.475 4.452 3.960 0.027 0.000 0.317 190 G C -0.167 174.835 174.900 0.172 0.000 1.137 190 G CA -0.426 44.729 45.100 0.093 0.000 0.870 190 G HN 0.683 nan 8.290 nan 0.000 0.496 191 S N 1.047 116.892 115.700 0.242 0.000 2.713 191 S HA 0.615 5.101 4.470 0.027 0.000 0.277 191 S C 0.778 175.529 174.600 0.251 0.000 1.168 191 S CA -0.773 57.609 58.200 0.302 0.000 0.994 191 S CB 0.687 64.206 63.200 0.532 0.000 1.054 191 S HN 0.907 nan 8.310 nan 0.000 0.555 192 I N -0.990 119.659 120.570 0.132 0.000 3.112 192 I HA 0.287 4.473 4.170 0.027 0.000 0.284 192 I C 0.110 176.312 176.117 0.142 0.000 1.227 192 I CA -0.303 61.003 61.300 0.011 0.000 1.369 192 I CB -0.014 37.832 38.000 -0.256 0.000 1.376 192 I HN 0.768 nan 8.210 nan 0.000 0.608 193 H N 3.548 122.608 119.070 -0.017 0.000 2.683 193 H HA 0.778 5.351 4.556 0.027 0.000 0.270 193 H C -0.703 174.580 175.328 -0.076 0.000 1.201 193 H CA -0.173 55.884 56.048 0.015 0.000 1.277 193 H CB 0.320 30.083 29.762 0.001 0.000 1.400 193 H HN 0.872 nan 8.280 nan 0.000 0.504 194 A N 3.439 126.116 122.820 -0.238 0.000 2.525 194 A HA 0.495 4.832 4.320 0.027 0.000 0.291 194 A C -1.096 176.376 177.584 -0.187 0.000 1.268 194 A CA -0.831 50.993 52.037 -0.355 0.000 0.712 194 A CB 0.857 19.631 19.000 -0.376 0.000 1.320 194 A HN 0.762 nan 8.150 nan 0.000 0.456 195 H N -1.140 117.935 119.070 0.007 0.000 2.505 195 H HA 0.328 4.900 4.556 0.027 0.000 0.351 195 H C 0.639 176.120 175.328 0.254 0.000 1.151 195 H CA 0.393 56.505 56.048 0.106 0.000 1.339 195 H CB 0.709 30.496 29.762 0.041 0.000 1.483 195 H HN 0.723 nan 8.280 nan 0.000 0.558 196 Y N 2.573 123.055 120.300 0.303 0.000 2.096 196 Y HA -0.413 4.152 4.550 0.025 0.000 0.276 196 Y C 2.411 178.399 175.900 0.147 0.000 1.209 196 Y CA 2.869 61.106 58.100 0.228 0.000 1.137 196 Y CB -0.580 37.958 38.460 0.130 0.000 0.956 196 Y HN 0.725 nan 8.280 nan 0.000 0.506 197 K N 0.282 120.729 120.400 0.080 0.000 2.059 197 K HA -0.246 4.091 4.320 0.027 0.000 0.212 197 K C 1.723 178.214 176.600 -0.181 0.000 1.050 197 K CA 2.160 58.403 56.287 -0.075 0.000 0.927 197 K CB -1.394 31.123 32.500 0.029 0.000 0.714 197 K HN 0.651 nan 8.250 nan 0.000 0.447 198 D N -0.718 119.602 120.400 -0.133 0.000 2.178 198 D HA -0.061 4.595 4.640 0.027 0.000 0.201 198 D C 1.800 177.850 176.300 -0.417 0.000 0.980 198 D CA 1.083 54.926 54.000 -0.261 0.000 0.842 198 D CB -0.294 40.328 40.800 -0.295 0.000 0.948 198 D HN 0.527 nan 8.370 nan 0.000 0.472 199 F N 0.770 120.414 119.950 -0.511 0.000 2.146 199 F HA -0.141 4.405 4.527 0.031 0.000 0.298 199 F C 2.551 177.823 175.800 -0.880 0.000 1.096 199 F CA 0.489 58.003 58.000 -0.810 0.000 1.275 199 F CB -0.594 37.619 39.000 -1.312 0.000 1.008 199 F HN -0.184 nan 8.300 nan 0.000 0.480 200 V N 0.187 119.711 119.914 -0.651 0.000 2.261 200 V HA -0.286 3.851 4.120 0.027 0.000 0.246 200 V C 2.042 177.938 176.094 -0.330 0.000 1.047 200 V CA 2.177 64.178 62.300 -0.499 0.000 1.015 200 V CB -0.702 30.841 31.823 -0.466 0.000 0.642 200 V HN 0.343 nan 8.190 nan 0.000 0.446 201 E N 0.186 120.213 120.200 -0.289 0.000 2.208 201 E HA 0.099 4.466 4.350 0.027 0.000 0.193 201 E C 1.482 177.937 176.600 -0.242 0.000 0.988 201 E CA 0.710 56.978 56.400 -0.220 0.000 0.828 201 E CB -0.124 29.470 29.700 -0.176 0.000 0.763 201 E HN 0.683 nan 8.360 nan 0.000 0.478 202 G N 0.796 109.410 108.800 -0.309 0.000 2.325 202 G HA2 -0.240 3.737 3.960 0.027 0.000 0.248 202 G HA3 -0.240 3.737 3.960 0.027 0.000 0.248 202 G C 0.090 174.811 174.900 -0.298 0.000 1.108 202 G CA 0.245 45.143 45.100 -0.336 0.000 0.881 202 G HN 0.344 nan 8.290 nan 0.000 0.494 203 K N 0.209 120.427 120.400 -0.302 0.000 2.333 203 K HA 0.764 5.101 4.320 0.027 0.000 0.241 203 K C 1.187 177.632 176.600 -0.258 0.000 1.193 203 K CA 0.812 56.954 56.287 -0.241 0.000 1.142 203 K CB 0.506 32.878 32.500 -0.214 0.000 1.731 203 K HN 1.601 nan 8.250 nan 0.000 0.344 204 G N -0.043 108.623 108.800 -0.223 0.000 2.531 204 G HA2 0.508 4.484 3.960 0.027 0.000 0.281 204 G HA3 0.508 4.484 3.960 0.027 0.000 0.281 204 G C 0.922 175.755 174.900 -0.112 0.000 1.382 204 G CA 0.091 45.087 45.100 -0.173 0.000 1.045 204 G HN 0.902 nan 8.290 nan 0.000 0.533 205 I N -3.992 116.515 120.570 -0.105 0.000 4.032 205 I HA 0.475 4.661 4.170 0.027 0.000 0.313 205 I C -0.173 175.825 176.117 -0.198 0.000 1.272 205 I CA -0.351 60.825 61.300 -0.206 0.000 1.307 205 I CB 0.306 38.081 38.000 -0.375 0.000 1.155 205 I HN 0.054 nan 8.210 nan 0.000 0.431 206 F N 3.169 123.199 119.950 0.133 0.000 2.399 206 F HA 0.229 4.772 4.527 0.026 0.000 0.342 206 F C 1.316 177.291 175.800 0.293 0.000 1.106 206 F CA -0.079 58.049 58.000 0.214 0.000 1.196 206 F CB 0.427 39.633 39.000 0.343 0.000 1.163 206 F HN -0.065 nan 8.300 nan 0.000 0.547 207 D N 0.249 120.874 120.400 0.375 0.000 2.144 207 D HA -0.056 4.600 4.640 0.027 0.000 0.200 207 D C 0.724 177.136 176.300 0.187 0.000 0.978 207 D CA 1.284 55.436 54.000 0.254 0.000 0.833 207 D CB 0.094 40.994 40.800 0.167 0.000 0.961 207 D HN 0.457 nan 8.370 nan 0.000 0.470 208 S N -1.737 113.979 115.700 0.027 0.000 2.705 208 S HA 0.293 4.779 4.470 0.027 0.000 0.280 208 S C 0.627 174.753 174.600 -0.789 0.000 1.174 208 S CA -0.844 57.055 58.200 -0.501 0.000 0.823 208 S CB 2.322 65.376 63.200 -0.244 0.000 1.162 208 S HN -0.044 nan 8.310 nan 0.000 0.487 209 E N 0.423 119.875 120.200 -1.247 0.000 2.152 209 E HA -0.160 4.206 4.350 0.027 0.000 0.192 209 E C 1.290 177.789 176.600 -0.168 0.000 0.983 209 E CA 1.503 57.412 56.400 -0.818 0.000 0.818 209 E CB -0.301 28.857 29.700 -0.905 0.000 0.758 209 E HN 0.760 nan 8.360 nan 0.000 0.467 210 D N 0.364 120.665 120.400 -0.166 0.000 2.144 210 D HA -0.224 4.432 4.640 0.027 0.000 0.199 210 D C 1.962 178.273 176.300 0.019 0.000 0.984 210 D CA 1.428 55.412 54.000 -0.027 0.000 0.834 210 D CB -0.001 40.788 40.800 -0.020 0.000 0.955 210 D HN 0.270 nan 8.370 nan 0.000 0.465 211 E N -1.312 118.910 120.200 0.037 0.000 2.072 211 E HA -0.158 4.208 4.350 0.027 0.000 0.190 211 E C 1.851 178.407 176.600 -0.073 0.000 0.982 211 E CA 0.559 57.042 56.400 0.138 0.000 0.803 211 E CB -0.275 29.601 29.700 0.294 0.000 0.755 211 E HN 0.426 nan 8.360 nan 0.000 0.453 212 F N 1.441 121.143 119.950 -0.414 0.000 2.095 212 F HA -0.221 4.321 4.527 0.024 0.000 0.298 212 F C 1.820 177.424 175.800 -0.327 0.000 1.104 212 F CA 1.493 58.942 58.000 -0.917 0.000 1.232 212 F CB -0.407 38.304 39.000 -0.482 0.000 0.987 212 F HN -0.005 nan 8.300 nan 0.000 0.475 213 L N 0.073 121.057 121.223 -0.398 0.000 2.046 213 L HA -0.210 4.147 4.340 0.027 0.000 0.208 213 L C 2.250 179.001 176.870 -0.198 0.000 1.077 213 L CA 1.919 56.551 54.840 -0.347 0.000 0.747 213 L CB -0.817 41.220 42.059 -0.038 0.000 0.896 213 L HN 0.218 nan 8.230 nan 0.000 0.432 214 D N -0.944 119.411 120.400 -0.075 0.000 2.097 214 D HA -0.273 4.383 4.640 0.027 0.000 0.195 214 D C 2.063 178.350 176.300 -0.022 0.000 0.989 214 D CA 1.173 55.205 54.000 0.053 0.000 0.827 214 D CB -0.095 40.838 40.800 0.222 0.000 0.966 214 D HN 0.257 nan 8.370 nan 0.000 0.456 215 Y N -0.545 119.492 120.300 -0.439 0.000 2.097 215 Y HA -0.214 4.352 4.550 0.026 0.000 0.282 215 Y C 1.770 177.350 175.900 -0.533 0.000 1.152 215 Y CA 1.946 59.607 58.100 -0.733 0.000 1.136 215 Y CB -0.526 37.416 38.460 -0.864 0.000 0.975 215 Y HN 0.115 nan 8.280 nan 0.000 0.498 216 W N 0.057 121.245 121.300 -0.186 0.000 2.519 216 W HA -0.001 4.681 4.660 0.036 0.000 0.266 216 W C 2.370 178.744 176.519 -0.242 0.000 1.253 216 W CA 0.819 57.991 57.345 -0.289 0.000 1.274 216 W CB -0.119 29.066 29.460 -0.458 0.000 1.114 216 W HN -0.132 nan 8.180 nan 0.000 0.596 217 R N 0.003 120.480 120.500 -0.039 0.000 2.193 217 R HA -0.022 4.334 4.340 0.027 0.000 0.213 217 R C 1.103 177.394 176.300 -0.015 0.000 1.055 217 R CA 0.824 56.908 56.100 -0.025 0.000 0.995 217 R CB -0.203 30.082 30.300 -0.025 0.000 0.893 217 R HN 0.184 nan 8.270 nan 0.000 0.459 218 N N -0.678 117.991 118.700 -0.052 0.000 2.184 218 N HA -0.041 4.715 4.740 0.027 0.000 0.206 218 N C -0.725 174.565 175.510 -0.366 0.000 1.151 218 N CA -0.070 52.916 53.050 -0.108 0.000 0.878 218 N CB 0.569 39.065 38.487 0.016 0.000 1.014 218 N HN 0.103 nan 8.380 nan 0.000 0.512 219 Y N 2.935 122.895 120.300 -0.566 0.000 2.544 219 Y HA -0.019 4.548 4.550 0.028 0.000 0.330 219 Y C 0.490 176.052 175.900 -0.563 0.000 1.136 219 Y CA 0.115 57.712 58.100 -0.838 0.000 1.417 219 Y CB 0.449 38.315 38.460 -0.991 0.000 1.229 219 Y HN -0.094 nan 8.280 nan 0.000 0.532 220 E N 5.845 125.534 120.200 -0.851 0.000 2.331 220 E HA 0.120 4.486 4.350 0.027 0.000 0.272 220 E C 0.778 177.174 176.600 -0.340 0.000 1.036 220 E CA -0.268 55.837 56.400 -0.492 0.000 0.864 220 E CB 1.159 30.556 29.700 -0.506 0.000 1.035 220 E HN 0.822 nan 8.360 nan 0.000 0.408 221 R N 0.435 120.919 120.500 -0.028 0.000 2.083 221 R HA -0.083 4.274 4.340 0.027 0.000 0.237 221 R C 1.246 177.583 176.300 0.061 0.000 1.137 221 R CA 1.669 57.857 56.100 0.147 0.000 0.951 221 R CB -0.204 30.176 30.300 0.133 0.000 0.851 221 R HN 0.617 nan 8.270 nan 0.000 0.434 222 T N -2.984 111.543 114.554 -0.045 0.000 2.940 222 T HA 0.212 4.579 4.350 0.027 0.000 0.288 222 T C 1.118 175.749 174.700 -0.114 0.000 1.033 222 T CA -0.413 61.661 62.100 -0.044 0.000 1.033 222 T CB 1.914 70.765 68.868 -0.028 0.000 1.079 222 T HN 0.118 nan 8.240 nan 0.000 0.496 223 S N 0.224 115.878 115.700 -0.078 0.000 2.419 223 S HA -0.142 4.344 4.470 0.027 0.000 0.235 223 S C 2.417 176.952 174.600 -0.108 0.000 1.019 223 S CA 1.456 59.597 58.200 -0.099 0.000 0.982 223 S CB -1.386 61.786 63.200 -0.047 0.000 0.789 223 S HN 1.083 nan 8.310 nan 0.000 0.490 224 Q N 2.025 121.774 119.800 -0.085 0.000 1.993 224 Q HA 0.107 4.463 4.340 0.027 0.000 0.202 224 Q C 2.382 178.317 176.000 -0.109 0.000 0.984 224 Q CA 1.743 57.500 55.803 -0.077 0.000 0.837 224 Q CB -1.236 27.469 28.738 -0.055 0.000 0.902 224 Q HN 0.522 nan 8.270 nan 0.000 0.423 225 L N 0.502 121.647 121.223 -0.131 0.000 2.127 225 L HA -0.130 4.226 4.340 0.027 0.000 0.211 225 L C 2.555 179.274 176.870 -0.252 0.000 1.089 225 L CA 1.937 56.676 54.840 -0.167 0.000 0.757 225 L CB -1.140 40.815 42.059 -0.174 0.000 0.899 225 L HN 0.499 nan 8.230 nan 0.000 0.434 226 R N -0.152 120.166 120.500 -0.303 0.000 2.075 226 R HA -0.083 4.273 4.340 0.027 0.000 0.226 226 R C 2.178 178.304 176.300 -0.290 0.000 1.114 226 R CA 1.216 57.066 56.100 -0.417 0.000 0.972 226 R CB -0.743 29.251 30.300 -0.510 0.000 0.869 226 R HN 0.569 nan 8.270 nan 0.000 0.437 227 N N 1.285 119.877 118.700 -0.180 0.000 2.334 227 N HA -0.199 4.558 4.740 0.027 0.000 0.187 227 N C 1.353 176.814 175.510 -0.082 0.000 1.016 227 N CA 1.809 54.794 53.050 -0.108 0.000 0.879 227 N CB -1.035 37.409 38.487 -0.070 0.000 0.965 227 N HN 0.609 nan 8.380 nan 0.000 0.438 228 D N -1.392 118.947 120.400 -0.102 0.000 2.340 228 D HA 0.276 4.933 4.640 0.027 0.000 0.217 228 D C 1.421 177.691 176.300 -0.049 0.000 1.081 228 D CA 0.835 54.801 54.000 -0.056 0.000 0.842 228 D CB -0.066 40.704 40.800 -0.049 0.000 0.934 228 D HN 0.681 nan 8.370 nan 0.000 0.511 229 K N -1.610 118.705 120.400 -0.143 0.000 2.678 229 K HA 0.398 4.735 4.320 0.027 0.000 0.240 229 K C -1.105 175.396 176.600 -0.165 0.000 1.508 229 K CA -0.045 56.112 56.287 -0.218 0.000 0.824 229 K CB 1.194 33.376 32.500 -0.530 0.000 1.893 229 K HN 0.403 nan 8.250 nan 0.000 0.366 230 Y N -1.332 118.737 120.300 -0.384 0.000 2.521 230 Y HA 0.492 5.058 4.550 0.027 0.000 0.328 230 Y C -0.707 175.010 175.900 -0.305 0.000 1.151 230 Y CA -1.027 56.907 58.100 -0.276 0.000 1.054 230 Y CB 0.876 39.194 38.460 -0.236 0.000 1.338 230 Y HN 0.107 nan 8.280 nan 0.000 0.453 231 N N 1.237 119.955 118.700 0.029 0.000 2.210 231 N HA 0.070 4.827 4.740 0.027 0.000 0.203 231 N C -1.002 174.644 175.510 0.227 0.000 1.175 231 N CA 0.379 53.437 53.050 0.014 0.000 0.894 231 N CB 0.514 38.994 38.487 -0.012 0.000 1.041 231 N HN 0.918 nan 8.380 nan 0.000 0.506 232 N N -1.094 117.791 118.700 0.308 0.000 3.243 232 N HA 0.128 4.885 4.740 0.027 0.000 0.280 232 N C 0.439 176.143 175.510 0.323 0.000 1.545 232 N CA -0.661 52.566 53.050 0.295 0.000 0.854 232 N CB 0.461 39.033 38.487 0.141 0.000 1.612 232 N HN -0.292 nan 8.380 nan 0.000 0.577 233 I N 0.430 121.053 120.570 0.088 0.000 2.163 233 I HA -0.171 4.016 4.170 0.027 0.000 0.243 233 I C 1.690 177.892 176.117 0.142 0.000 1.085 233 I CA 1.748 63.061 61.300 0.022 0.000 1.347 233 I CB -0.710 37.135 38.000 -0.258 0.000 1.044 233 I HN 0.627 nan 8.210 nan 0.000 0.408 234 S N 0.300 116.052 115.700 0.086 0.000 2.353 234 S HA -0.246 4.241 4.470 0.027 0.000 0.222 234 S C 1.851 176.520 174.600 0.115 0.000 1.035 234 S CA 1.768 60.016 58.200 0.079 0.000 1.025 234 S CB -0.529 62.701 63.200 0.049 0.000 0.902 234 S HN 0.561 nan 8.310 nan 0.000 0.440 235 E N -0.222 120.067 120.200 0.149 0.000 2.153 235 E HA -0.191 4.175 4.350 0.027 0.000 0.194 235 E C 1.866 178.590 176.600 0.207 0.000 0.988 235 E CA 1.219 57.725 56.400 0.177 0.000 0.811 235 E CB -0.242 29.572 29.700 0.190 0.000 0.746 235 E HN 0.709 nan 8.360 nan 0.000 0.466 236 Y N 1.607 121.904 120.300 -0.004 0.000 2.200 236 Y HA -0.117 4.451 4.550 0.029 0.000 0.290 236 Y C 2.137 178.054 175.900 0.028 0.000 1.137 236 Y CA 1.397 59.308 58.100 -0.315 0.000 1.163 236 Y CB -0.014 38.135 38.460 -0.518 0.000 0.988 236 Y HN -0.214 nan 8.280 nan 0.000 0.518 237 R N 0.386 120.882 120.500 -0.007 0.000 2.096 237 R HA -0.182 4.174 4.340 0.027 0.000 0.235 237 R C 2.332 178.620 176.300 -0.019 0.000 1.127 237 R CA 1.412 57.469 56.100 -0.072 0.000 0.968 237 R CB -0.454 29.874 30.300 0.047 0.000 0.861 237 R HN 0.441 nan 8.270 nan 0.000 0.440 238 N N -0.130 118.609 118.700 0.065 0.000 2.171 238 N HA -0.190 4.567 4.740 0.027 0.000 0.184 238 N C 1.573 177.195 175.510 0.187 0.000 1.021 238 N CA 1.008 54.138 53.050 0.134 0.000 0.854 238 N CB -0.089 38.474 38.487 0.128 0.000 0.994 238 N HN 0.268 nan 8.380 nan 0.000 0.426 239 W N 1.944 123.213 121.300 -0.051 0.000 2.342 239 W HA -0.027 4.650 4.660 0.029 0.000 0.297 239 W C 1.952 178.392 176.519 -0.132 0.000 1.213 239 W CA 1.000 58.310 57.345 -0.058 0.000 1.251 239 W CB -0.340 29.113 29.460 -0.012 0.000 1.136 239 W HN 0.010 nan 8.180 nan 0.000 0.526 240 I N -0.672 119.773 120.570 -0.208 0.000 2.286 240 I HA -0.302 3.884 4.170 0.027 0.000 0.245 240 I C 2.375 178.351 176.117 -0.233 0.000 1.104 240 I CA 1.522 62.603 61.300 -0.365 0.000 1.397 240 I CB -0.897 36.911 38.000 -0.320 0.000 1.072 240 I HN 0.026 nan 8.210 nan 0.000 0.417 241 Y N 2.290 122.476 120.300 -0.190 0.000 2.128 241 Y HA -0.272 4.295 4.550 0.027 0.000 0.284 241 Y C 2.520 178.332 175.900 -0.147 0.000 1.154 241 Y CA 1.582 59.602 58.100 -0.134 0.000 1.149 241 Y CB -0.433 37.978 38.460 -0.082 0.000 0.976 241 Y HN -0.030 nan 8.280 nan 0.000 0.505 242 R N 0.098 120.394 120.500 -0.340 0.000 2.303 242 R HA -0.006 4.350 4.340 0.027 0.000 0.225 242 R C 1.307 177.362 176.300 -0.408 0.000 1.114 242 R CA 0.893 56.757 56.100 -0.393 0.000 1.007 242 R CB -0.616 29.590 30.300 -0.158 0.000 0.861 242 R HN 0.676 nan 8.270 nan 0.000 0.471 243 G N 1.096 109.631 108.800 -0.441 0.000 2.140 243 G HA2 -0.297 3.679 3.960 0.027 0.000 0.211 243 G HA3 -0.297 3.679 3.960 0.027 0.000 0.211 243 G C -0.371 174.215 174.900 -0.523 0.000 1.013 243 G CA -0.132 44.725 45.100 -0.406 0.000 0.705 243 G HN 0.378 nan 8.290 nan 0.000 0.508 244 R N 0.000 119.970 120.500 -0.884 0.000 2.786 244 R HA 0.000 4.356 4.340 0.027 0.000 0.208 244 R CA 0.000 55.163 56.100 -1.561 0.000 0.921 244 R CB 0.000 29.567 30.300 -1.222 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535