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 1trn_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYNcEEN SVPYQVSLNX XSGYHFcGGS LINEQWVVSA GHcYKSRIQV DATA SEQUENCE RLXGEHNIEV LEGNEQFINA AKIIRHPQYD RKTLNNDIML IKLSSRAVIN DATA SEQUENCE ARVSTISLPT XAPPAXTGTK cLISGWGNTA SSGADXPDEL QcLDAPVLSQ DATA SEQUENCE AKcEASYPGK ITSNMFcVFL EGKDScQGDS GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GDXGcQKNKP GVYTKVYNYV KWIKNTIAAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.121 176.117 0.006 0.000 1.063 16 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 4.360 124.291 119.914 0.028 0.000 2.509 17 V HA 0.674 4.794 4.120 0.000 0.000 0.284 17 V C 1.245 177.356 176.094 0.029 0.000 1.047 17 V CA 0.710 63.027 62.300 0.029 0.000 0.952 17 V CB 1.272 33.118 31.823 0.038 0.000 0.988 17 V HN 1.128 nan 8.190 nan 0.000 0.469 18 G N 3.325 112.136 108.800 0.019 0.000 2.162 18 G HA2 -0.167 3.793 3.960 0.000 0.000 0.260 18 G HA3 -0.167 3.793 3.960 0.000 0.000 0.260 18 G C 0.531 175.457 174.900 0.044 0.000 0.976 18 G CA 0.279 45.388 45.100 0.015 0.000 0.655 18 G HN 1.293 nan 8.290 nan 0.000 0.533 19 G N -0.589 108.234 108.800 0.038 0.000 2.630 19 G HA2 0.828 4.788 3.960 0.000 0.000 0.223 19 G HA3 0.828 4.788 3.960 0.000 0.000 0.223 19 G C -0.269 174.704 174.900 0.122 0.000 1.434 19 G CA -0.203 44.926 45.100 0.048 0.000 1.057 19 G HN 1.409 nan 8.290 nan 0.000 0.570 20 Y N -2.984 117.306 120.300 -0.017 0.000 2.625 20 Y HA 0.541 5.091 4.550 0.000 0.000 0.338 20 Y C -0.692 175.199 175.900 -0.015 0.000 1.123 20 Y CA -1.992 56.100 58.100 -0.012 0.000 1.046 20 Y CB 0.355 38.810 38.460 -0.008 0.000 1.299 20 Y HN 0.253 nan 8.280 nan 0.000 0.464 21 N N 1.156 119.902 118.700 0.075 0.000 2.434 21 N HA 0.080 4.821 4.740 0.000 0.000 0.268 21 N C -0.530 175.025 175.510 0.075 0.000 1.256 21 N CA -0.006 53.071 53.050 0.045 0.000 0.914 21 N CB 0.129 38.693 38.487 0.128 0.000 1.088 21 N HN 0.739 nan 8.380 nan 0.000 0.478 22 c N 2.008 120.561 118.600 -0.077 0.000 2.641 22 c HA -0.029 4.542 4.570 0.000 0.000 0.412 22 c C 1.482 175.630 174.090 0.097 0.000 1.312 22 c CA -0.358 55.956 56.329 -0.025 0.000 1.838 22 c CB -0.713 41.734 42.510 -0.105 0.000 2.682 22 c HN 0.595 nan 8.230 nan 0.000 0.627 23 E N 0.740 120.999 120.200 0.099 0.000 2.435 23 E HA 0.185 4.536 4.350 0.000 0.000 0.254 23 E C 0.439 176.998 176.600 -0.068 0.000 1.289 23 E CA -0.013 56.405 56.400 0.031 0.000 0.983 23 E CB 0.334 30.058 29.700 0.039 0.000 1.010 23 E HN 0.803 nan 8.360 nan 0.000 0.509 24 E N 1.083 121.216 120.200 -0.112 0.000 2.383 24 E HA 0.009 4.359 4.350 0.000 0.000 0.264 24 E C -0.496 176.050 176.600 -0.090 0.000 1.050 24 E CA -0.431 55.870 56.400 -0.165 0.000 0.896 24 E CB 0.361 29.974 29.700 -0.145 0.000 0.982 24 E HN 0.413 nan 8.360 nan 0.000 0.424 25 N N 0.995 119.642 118.700 -0.089 0.000 2.778 25 N HA -0.266 4.474 4.740 0.000 0.000 0.249 25 N C 0.635 176.118 175.510 -0.044 0.000 1.069 25 N CA 1.590 54.608 53.050 -0.054 0.000 0.831 25 N CB -1.924 36.544 38.487 -0.032 0.000 1.142 25 N HN 0.656 nan 8.380 nan 0.000 0.573 26 S N -2.126 113.540 115.700 -0.055 0.000 2.478 26 S HA 0.209 4.679 4.470 0.000 0.000 0.222 26 S C 0.787 175.332 174.600 -0.092 0.000 1.008 26 S CA 0.538 58.719 58.200 -0.032 0.000 0.928 26 S CB 0.565 63.765 63.200 0.000 0.000 0.781 26 S HN 0.064 nan 8.310 nan 0.000 0.518 27 V N 3.200 122.978 119.914 -0.226 0.000 2.572 27 V HA 0.349 4.469 4.120 0.000 0.000 0.274 27 V C -1.938 173.798 176.094 -0.597 0.000 1.075 27 V CA -1.287 60.665 62.300 -0.581 0.000 1.237 27 V CB 0.782 32.293 31.823 -0.520 0.000 1.517 27 V HN 0.268 nan 8.190 nan 0.000 0.616 28 P HA -0.102 nan 4.420 nan 0.000 0.233 28 P C 0.973 178.210 177.300 -0.104 0.000 1.167 28 P CA 0.984 63.997 63.100 -0.145 0.000 0.770 28 P CB 0.071 31.763 31.700 -0.013 0.000 0.837 29 Y N -1.402 118.904 120.300 0.010 0.000 2.482 29 Y HA 0.388 4.938 4.550 0.000 0.000 0.270 29 Y C 1.150 177.058 175.900 0.013 0.000 1.152 29 Y CA -1.101 57.007 58.100 0.014 0.000 1.292 29 Y CB -1.260 37.207 38.460 0.013 0.000 1.070 29 Y HN -0.159 nan 8.280 nan 0.000 0.528 30 Q N 2.847 122.498 119.800 -0.250 0.000 2.297 30 Q HA 0.406 4.746 4.340 0.000 0.000 0.267 30 Q C -0.439 175.588 176.000 0.045 0.000 1.006 30 Q CA -0.384 55.353 55.803 -0.110 0.000 0.896 30 Q CB 1.157 29.722 28.738 -0.288 0.000 1.186 30 Q HN 0.360 nan 8.270 nan 0.000 0.392 31 V N 1.243 121.214 119.914 0.094 0.000 2.960 31 V HA 0.932 5.053 4.120 0.000 0.000 0.315 31 V C -0.689 175.498 176.094 0.154 0.000 1.087 31 V CA -0.340 62.019 62.300 0.098 0.000 0.982 31 V CB 2.047 33.877 31.823 0.012 0.000 1.039 31 V HN 0.890 nan 8.190 nan 0.000 0.437 32 S N 3.301 119.036 115.700 0.058 0.000 2.503 32 S HA 0.789 5.260 4.470 0.000 0.000 0.301 32 S C -0.696 173.699 174.600 -0.343 0.000 1.087 32 S CA -0.851 57.293 58.200 -0.092 0.000 1.042 32 S CB 1.302 64.468 63.200 -0.056 0.000 1.043 32 S HN 0.897 nan 8.310 nan 0.000 0.489 33 L N 3.224 124.076 121.223 -0.617 0.000 2.309 33 L HA 0.605 4.945 4.340 0.000 0.000 0.282 33 L C 0.181 176.364 176.870 -1.145 0.000 1.036 33 L CA -0.735 53.632 54.840 -0.789 0.000 0.806 33 L CB 0.831 42.338 42.059 -0.920 0.000 1.220 33 L HN 0.764 nan 8.230 nan 0.000 0.429 38 G N 0.903 109.876 108.800 0.288 0.000 2.308 38 G HA2 -0.159 3.801 3.960 0.000 0.000 0.221 38 G HA3 -0.159 3.801 3.960 0.000 0.000 0.221 38 G C -0.235 174.883 174.900 0.363 0.000 1.032 38 G CA 0.728 45.992 45.100 0.273 0.000 0.623 38 G HN 1.953 nan 8.290 nan 0.000 0.506 39 Y N -0.501 119.893 120.300 0.156 0.000 2.615 39 Y HA 0.772 5.322 4.550 0.000 0.000 0.341 39 Y C -0.369 175.651 175.900 0.199 0.000 1.089 39 Y CA -2.816 55.378 58.100 0.157 0.000 1.049 39 Y CB 0.348 38.897 38.460 0.148 0.000 1.296 39 Y HN 0.292 nan 8.280 nan 0.000 0.470 40 H N 3.770 122.790 119.070 -0.083 0.000 3.157 40 H HA 0.132 4.688 4.556 0.000 0.000 0.260 40 H C -0.400 174.762 175.328 -0.277 0.000 1.232 40 H CA -0.153 55.736 56.048 -0.266 0.000 1.488 40 H CB -0.015 29.616 29.762 -0.219 0.000 1.548 40 H HN 0.811 nan 8.280 nan 0.000 0.487 41 F N 1.890 121.405 119.950 -0.724 0.000 2.582 41 F HA 0.313 4.840 4.527 0.000 0.000 0.290 41 F C 0.388 175.974 175.800 -0.356 0.000 1.115 41 F CA -0.730 56.932 58.000 -0.563 0.000 1.445 41 F CB 0.039 38.565 39.000 -0.790 0.000 1.126 41 F HN 0.224 nan 8.300 nan 0.000 0.574 42 c N 0.382 118.502 118.600 -0.800 0.000 3.291 42 c HA 0.810 5.380 4.570 0.000 0.000 0.316 42 c C 0.766 174.533 174.090 -0.537 0.000 1.391 42 c CA -0.632 55.412 56.329 -0.475 0.000 1.394 42 c CB 1.165 43.502 42.510 -0.289 0.000 1.744 42 c HN 0.637 nan 8.230 nan 0.000 0.461 43 G N -0.366 108.339 108.800 -0.159 0.000 2.642 43 G HA2 0.826 4.786 3.960 0.000 0.000 0.291 43 G HA3 0.826 4.786 3.960 0.000 0.000 0.291 43 G C -0.344 174.524 174.900 -0.054 0.000 1.345 43 G CA 0.116 45.206 45.100 -0.017 0.000 1.043 43 G HN 1.423 nan 8.290 nan 0.000 0.528 44 G N -1.981 106.826 108.800 0.012 0.000 2.451 44 G HA2 0.516 4.476 3.960 0.000 0.000 0.292 44 G HA3 0.516 4.476 3.960 0.000 0.000 0.292 44 G C -1.380 173.568 174.900 0.080 0.000 1.427 44 G CA -0.286 44.828 45.100 0.022 0.000 0.792 44 G HN 0.918 nan 8.290 nan 0.000 0.498 45 S N -0.688 115.071 115.700 0.099 0.000 2.521 45 S HA 0.539 5.010 4.470 0.000 0.000 0.295 45 S C -0.767 173.910 174.600 0.128 0.000 1.098 45 S CA -0.523 57.769 58.200 0.153 0.000 0.999 45 S CB 1.780 65.065 63.200 0.142 0.000 1.034 45 S HN 0.797 nan 8.310 nan 0.000 0.483 46 L N 4.625 125.937 121.223 0.148 0.000 2.325 46 L HA 0.424 4.765 4.340 0.000 0.000 0.284 46 L C 0.460 177.400 176.870 0.117 0.000 1.089 46 L CA 0.248 55.162 54.840 0.124 0.000 0.836 46 L CB -0.095 42.031 42.059 0.111 0.000 1.184 46 L HN 0.807 nan 8.230 nan 0.000 0.444 47 I N 1.411 122.048 120.570 0.113 0.000 4.057 47 I HA 0.393 4.563 4.170 0.000 0.000 0.334 47 I C 0.329 176.494 176.117 0.081 0.000 1.308 47 I CA -0.137 61.210 61.300 0.079 0.000 1.125 47 I CB -0.051 37.987 38.000 0.063 0.000 1.034 47 I HN 0.605 nan 8.210 nan 0.000 0.401 48 N N 1.753 120.531 118.700 0.129 0.000 2.598 48 N HA 0.043 4.783 4.740 0.000 0.000 0.263 48 N C 0.228 175.825 175.510 0.145 0.000 1.254 48 N CA -0.030 53.103 53.050 0.139 0.000 0.863 48 N CB 1.617 40.223 38.487 0.198 0.000 1.586 48 N HN 0.254 nan 8.380 nan 0.000 0.491 49 E N 0.484 120.752 120.200 0.112 0.000 2.284 49 E HA -0.237 4.113 4.350 0.000 0.000 0.200 49 E C 0.750 177.391 176.600 0.068 0.000 1.008 49 E CA 1.448 57.896 56.400 0.080 0.000 0.829 49 E CB 0.075 29.814 29.700 0.064 0.000 0.744 49 E HN 0.535 nan 8.360 nan 0.000 0.491 50 Q N -1.023 118.849 119.800 0.120 0.000 2.118 50 Q HA 0.182 4.522 4.340 0.000 0.000 0.219 50 Q C -1.422 174.445 176.000 -0.222 0.000 0.794 50 Q CA -0.343 55.447 55.803 -0.022 0.000 1.035 50 Q CB 0.663 29.386 28.738 -0.025 0.000 1.177 50 Q HN 0.192 nan 8.270 nan 0.000 0.478 51 W N -0.325 120.969 121.300 -0.011 0.000 3.129 51 W HA 0.512 5.172 4.660 0.000 0.000 0.333 51 W C -0.976 175.540 176.519 -0.006 0.000 1.141 51 W CA -0.557 56.778 57.345 -0.016 0.000 1.224 51 W CB 1.385 30.826 29.460 -0.032 0.000 1.393 51 W HN -0.345 nan 8.180 nan 0.000 0.499 52 V N 3.622 123.653 119.914 0.195 0.000 2.604 52 V HA 0.582 4.702 4.120 0.000 0.000 0.305 52 V C -0.309 175.879 176.094 0.157 0.000 1.043 52 V CA -1.152 61.225 62.300 0.129 0.000 0.888 52 V CB 1.622 33.469 31.823 0.040 0.000 0.995 52 V HN 0.323 nan 8.190 nan 0.000 0.429 53 V N 2.521 122.513 119.914 0.130 0.000 2.539 53 V HA 0.855 4.975 4.120 0.000 0.000 0.292 53 V C 0.179 176.321 176.094 0.080 0.000 1.045 53 V CA -0.102 62.272 62.300 0.123 0.000 0.945 53 V CB 1.207 33.101 31.823 0.118 0.000 0.993 53 V HN 0.890 nan 8.190 nan 0.000 0.464 54 S N 1.824 117.562 115.700 0.063 0.000 2.998 54 S HA 0.868 5.338 4.470 0.000 0.000 0.321 54 S C -0.543 174.052 174.600 -0.009 0.000 1.171 54 S CA -0.014 58.192 58.200 0.011 0.000 0.882 54 S CB 1.635 64.817 63.200 -0.031 0.000 1.301 54 S HN 1.460 nan 8.310 nan 0.000 0.629 55 A N 0.294 123.064 122.820 -0.084 0.000 2.301 55 A HA 0.619 4.939 4.320 0.000 0.000 0.312 55 A C 1.270 178.748 177.584 -0.176 0.000 1.182 55 A CA 0.022 51.978 52.037 -0.134 0.000 0.826 55 A CB 0.221 19.041 19.000 -0.301 0.000 1.134 55 A HN 1.135 nan 8.150 nan 0.000 0.501 56 G N 0.821 109.504 108.800 -0.195 0.000 2.450 56 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 56 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 56 G C 1.178 175.814 174.900 -0.439 0.000 1.130 56 G CA 1.287 46.123 45.100 -0.441 0.000 0.760 56 G HN 1.051 nan 8.290 nan 0.000 0.557 57 H N -1.099 117.829 119.070 -0.236 0.000 2.563 57 H HA 0.078 4.634 4.556 0.000 0.000 0.272 57 H C 1.048 176.421 175.328 0.074 0.000 1.005 57 H CA 0.755 56.812 56.048 0.015 0.000 1.171 57 H CB -0.638 29.239 29.762 0.190 0.000 1.351 57 H HN 0.266 nan 8.280 nan 0.000 0.602 58 c N 1.216 119.757 118.600 -0.098 0.000 2.625 58 c HA 0.095 4.665 4.570 0.000 0.000 0.285 58 c C 0.603 174.761 174.090 0.113 0.000 1.279 58 c CA -0.742 55.611 56.329 0.040 0.000 1.698 58 c CB -2.431 40.071 42.510 -0.013 0.000 1.821 58 c HN 0.530 nan 8.230 nan 0.000 0.600 59 Y N 2.784 123.076 120.300 -0.012 0.000 2.632 59 Y HA 0.304 4.854 4.550 0.000 0.000 0.329 59 Y C 0.344 176.235 175.900 -0.015 0.000 1.174 59 Y CA 1.070 59.167 58.100 -0.006 0.000 1.469 59 Y CB 0.042 38.473 38.460 -0.047 0.000 1.242 59 Y HN 0.171 nan 8.280 nan 0.000 0.540 60 K N 1.619 121.516 120.400 -0.839 0.000 2.444 60 K HA 0.344 4.664 4.320 0.000 0.000 0.252 60 K C 0.557 176.647 176.600 -0.850 0.000 0.993 60 K CA -0.106 55.807 56.287 -0.624 0.000 0.847 60 K CB 1.962 34.261 32.500 -0.335 0.000 1.340 60 K HN 0.520 nan 8.250 nan 0.000 0.446 61 S N 0.268 115.742 115.700 -0.376 0.000 2.436 61 S HA 0.133 4.603 4.470 0.000 0.000 0.228 61 S C 0.367 174.899 174.600 -0.113 0.000 1.014 61 S CA 0.359 58.459 58.200 -0.166 0.000 0.950 61 S CB 0.040 63.248 63.200 0.012 0.000 0.784 61 S HN 0.318 nan 8.310 nan 0.000 0.504 62 R N 0.800 121.240 120.500 -0.099 0.000 2.476 62 R HA 0.634 4.974 4.340 0.000 0.000 0.305 62 R C -1.339 174.954 176.300 -0.012 0.000 0.965 62 R CA -0.303 55.773 56.100 -0.040 0.000 0.867 62 R CB 1.381 31.676 30.300 -0.009 0.000 1.176 62 R HN 0.313 nan 8.270 nan 0.000 0.447 63 I N 1.674 122.238 120.570 -0.010 0.000 2.533 63 I HA 0.279 4.449 4.170 0.000 0.000 0.290 63 I C -0.258 175.850 176.117 -0.016 0.000 1.056 63 I CA -0.778 60.534 61.300 0.020 0.000 1.057 63 I CB 2.789 40.787 38.000 -0.005 0.000 1.240 63 I HN 0.288 nan 8.210 nan 0.000 0.423 64 Q N 4.874 124.666 119.800 -0.014 0.000 2.307 64 Q HA 0.545 4.885 4.340 0.000 0.000 0.262 64 Q C -1.510 174.433 176.000 -0.095 0.000 0.961 64 Q CA -0.645 55.143 55.803 -0.025 0.000 0.882 64 Q CB 2.114 30.872 28.738 0.033 0.000 1.264 64 Q HN 0.515 nan 8.270 nan 0.000 0.446 65 V N 4.689 124.540 119.914 -0.105 0.000 2.439 65 V HA 0.454 4.574 4.120 0.000 0.000 0.282 65 V C -0.209 175.776 176.094 -0.182 0.000 1.039 65 V CA -0.475 61.735 62.300 -0.150 0.000 0.913 65 V CB 1.439 33.189 31.823 -0.121 0.000 0.983 65 V HN 0.750 nan 8.190 nan 0.000 0.460 66 R N 4.197 124.547 120.500 -0.250 0.000 2.437 66 R HA 0.736 5.077 4.340 0.000 0.000 0.310 66 R C -1.244 174.913 176.300 -0.239 0.000 0.955 66 R CA -0.528 55.344 56.100 -0.380 0.000 0.851 66 R CB 1.527 31.488 30.300 -0.566 0.000 1.161 66 R HN 0.512 nan 8.270 nan 0.000 0.446 70 E N -0.025 120.219 120.200 0.074 0.000 2.283 70 E HA 0.479 4.829 4.350 0.000 0.000 0.278 70 E C 0.654 177.479 176.600 0.375 0.000 1.027 70 E CA -0.471 55.990 56.400 0.101 0.000 0.843 70 E CB 1.559 31.176 29.700 -0.138 0.000 1.062 70 E HN 0.386 nan 8.360 nan 0.000 0.401 71 H N 2.388 121.587 119.070 0.215 0.000 2.317 71 H HA 0.130 4.686 4.556 0.000 0.000 0.291 71 H C 0.132 175.669 175.328 0.349 0.000 0.999 71 H CA 0.120 56.332 56.048 0.274 0.000 1.336 71 H CB 0.500 30.330 29.762 0.114 0.000 1.485 71 H HN 0.337 nan 8.280 nan 0.000 0.597 72 N N 1.247 119.954 118.700 0.011 0.000 2.408 72 N HA -0.000 4.740 4.740 0.000 0.000 0.257 72 N C 0.571 176.009 175.510 -0.120 0.000 1.064 72 N CA 0.012 53.021 53.050 -0.068 0.000 0.952 72 N CB 0.711 39.203 38.487 0.009 0.000 1.093 72 N HN 0.527 nan 8.380 nan 0.000 0.490 73 I N 3.212 123.606 120.570 -0.295 0.000 3.176 73 I HA -0.037 4.133 4.170 0.000 0.000 0.275 73 I C 1.452 177.388 176.117 -0.303 0.000 1.298 73 I CA 0.947 61.903 61.300 -0.572 0.000 1.445 73 I CB 0.282 37.606 38.000 -1.127 0.000 1.075 73 I HN 0.514 nan 8.210 nan 0.000 0.482 74 E N -0.460 119.638 120.200 -0.170 0.000 2.244 74 E HA 0.236 4.587 4.350 0.000 0.000 0.196 74 E C 0.188 176.762 176.600 -0.045 0.000 0.939 74 E CA 0.409 56.753 56.400 -0.093 0.000 0.884 74 E CB 0.480 30.142 29.700 -0.065 0.000 0.850 74 E HN 0.137 nan 8.360 nan 0.000 0.481 75 V N 3.087 122.983 119.914 -0.029 0.000 2.384 75 V HA 0.250 4.370 4.120 0.000 0.000 0.287 75 V C 0.297 176.404 176.094 0.022 0.000 1.020 75 V CA -0.542 61.761 62.300 0.004 0.000 0.850 75 V CB 1.604 33.437 31.823 0.016 0.000 0.987 75 V HN 0.086 nan 8.190 nan 0.000 0.436 76 L N 4.308 125.554 121.223 0.039 0.000 2.453 76 L HA 0.233 4.573 4.340 0.000 0.000 0.272 76 L C 1.073 177.977 176.870 0.058 0.000 1.182 76 L CA 0.396 55.274 54.840 0.063 0.000 0.858 76 L CB 0.491 42.602 42.059 0.086 0.000 1.120 76 L HN 0.752 nan 8.230 nan 0.000 0.474 77 E N 1.439 121.678 120.200 0.065 0.000 2.562 77 E HA 0.169 4.520 4.350 0.000 0.000 0.214 77 E C 1.143 177.773 176.600 0.051 0.000 0.979 77 E CA 0.497 56.933 56.400 0.060 0.000 1.002 77 E CB 0.953 30.700 29.700 0.077 0.000 1.048 77 E HN 1.043 nan 8.360 nan 0.000 0.488 78 G N 1.677 110.512 108.800 0.059 0.000 2.316 78 G HA2 -0.235 3.725 3.960 0.000 0.000 0.203 78 G HA3 -0.235 3.725 3.960 0.000 0.000 0.203 78 G C 0.677 175.610 174.900 0.054 0.000 0.999 78 G CA -0.053 45.079 45.100 0.053 0.000 0.649 78 G HN 0.211 nan 8.290 nan 0.000 0.489 79 N N 1.008 119.737 118.700 0.049 0.000 2.235 79 N HA 0.364 5.104 4.740 0.000 0.000 0.209 79 N C 0.033 175.561 175.510 0.030 0.000 1.122 79 N CA 0.005 53.078 53.050 0.038 0.000 0.845 79 N CB 0.465 38.969 38.487 0.027 0.000 1.004 79 N HN 0.471 nan 8.380 nan 0.000 0.499 80 E N 1.012 121.236 120.200 0.040 0.000 2.383 80 E HA 0.154 4.504 4.350 0.000 0.000 0.264 80 E C -0.319 176.289 176.600 0.012 0.000 1.050 80 E CA 0.286 56.665 56.400 -0.036 0.000 0.896 80 E CB 0.622 30.282 29.700 -0.068 0.000 0.982 80 E HN 0.161 nan 8.360 nan 0.000 0.424 81 Q N 1.673 121.413 119.800 -0.100 0.000 2.321 81 Q HA 0.429 4.769 4.340 0.000 0.000 0.270 81 Q C -1.175 174.744 176.000 -0.134 0.000 1.032 81 Q CA -0.587 55.217 55.803 0.002 0.000 0.784 81 Q CB 1.385 30.122 28.738 -0.002 0.000 1.264 81 Q HN 0.394 nan 8.270 nan 0.000 0.448 82 F N 3.163 123.095 119.950 -0.029 0.000 2.385 82 F HA 0.524 5.051 4.527 0.000 0.000 0.360 82 F C -0.067 175.709 175.800 -0.040 0.000 1.122 82 F CA -0.545 57.432 58.000 -0.039 0.000 1.090 82 F CB 0.756 39.734 39.000 -0.037 0.000 1.150 82 F HN 0.301 nan 8.300 nan 0.000 0.472 83 I N 3.615 124.218 120.570 0.055 0.000 2.534 83 I HA 0.265 4.435 4.170 0.000 0.000 0.288 83 I C -0.700 175.408 176.117 -0.014 0.000 1.077 83 I CA -0.931 60.378 61.300 0.015 0.000 1.051 83 I CB 1.754 39.740 38.000 -0.025 0.000 1.234 83 I HN 0.411 nan 8.210 nan 0.000 0.425 84 N N 3.807 122.500 118.700 -0.012 0.000 2.530 84 N HA 0.364 5.104 4.740 0.000 0.000 0.273 84 N C -0.016 175.456 175.510 -0.063 0.000 1.173 84 N CA -0.272 52.762 53.050 -0.027 0.000 0.967 84 N CB 1.740 40.219 38.487 -0.013 0.000 1.109 84 N HN 0.714 nan 8.380 nan 0.000 0.453 85 A N 1.070 123.847 122.820 -0.073 0.000 2.524 85 A HA 0.352 4.672 4.320 0.000 0.000 0.250 85 A C 1.134 178.658 177.584 -0.099 0.000 1.078 85 A CA 0.226 52.200 52.037 -0.104 0.000 0.761 85 A CB 0.011 18.958 19.000 -0.088 0.000 1.012 85 A HN 0.788 nan 8.150 nan 0.000 0.500 86 A N 3.135 125.869 122.820 -0.144 0.000 1.911 86 A HA 0.223 4.543 4.320 0.000 0.000 0.212 86 A C 0.994 178.521 177.584 -0.096 0.000 1.189 86 A CA 1.072 53.038 52.037 -0.118 0.000 0.639 86 A CB 0.077 18.987 19.000 -0.150 0.000 0.839 86 A HN 0.741 nan 8.150 nan 0.000 0.449 87 K N -0.814 119.503 120.400 -0.138 0.000 2.464 87 K HA 0.668 4.989 4.320 0.000 0.000 0.253 87 K C -1.876 174.708 176.600 -0.026 0.000 0.933 87 K CA -0.374 55.881 56.287 -0.054 0.000 0.801 87 K CB 2.338 34.820 32.500 -0.031 0.000 1.271 87 K HN 0.162 nan 8.250 nan 0.000 0.430 88 I N 3.559 124.177 120.570 0.080 0.000 2.448 88 I HA 0.344 4.514 4.170 0.000 0.000 0.281 88 I C -0.841 175.430 176.117 0.257 0.000 1.027 88 I CA -0.404 60.985 61.300 0.150 0.000 1.111 88 I CB 1.176 39.252 38.000 0.127 0.000 1.236 88 I HN 0.385 nan 8.210 nan 0.000 0.452 89 I N 6.057 126.787 120.570 0.268 0.000 2.371 89 I HA 0.391 4.561 4.170 0.000 0.000 0.282 89 I C 0.400 176.725 176.117 0.347 0.000 1.031 89 I CA -0.420 61.056 61.300 0.293 0.000 1.180 89 I CB 0.660 38.842 38.000 0.303 0.000 1.336 89 I HN 0.484 nan 8.210 nan 0.000 0.467 90 R N 3.607 124.253 120.500 0.244 0.000 2.531 90 R HA 0.209 4.549 4.340 0.000 0.000 0.273 90 R C 0.182 176.594 176.300 0.187 0.000 1.070 90 R CA -0.653 55.544 56.100 0.163 0.000 1.112 90 R CB 0.716 30.988 30.300 -0.046 0.000 1.049 90 R HN 0.530 nan 8.270 nan 0.000 0.508 91 H N 4.576 123.608 119.070 -0.064 0.000 2.964 91 H HA 0.023 4.579 4.556 0.000 0.000 0.328 91 H C -1.610 173.627 175.328 -0.152 0.000 1.030 91 H CA -1.066 54.744 56.048 -0.397 0.000 1.445 91 H CB 1.382 30.780 29.762 -0.605 0.000 1.449 91 H HN 0.371 nan 8.280 nan 0.000 0.581 92 P HA -0.042 nan 4.420 nan 0.000 0.237 92 P C 0.217 177.521 177.300 0.006 0.000 1.178 92 P CA 0.758 63.795 63.100 -0.105 0.000 0.766 92 P CB 0.440 32.067 31.700 -0.122 0.000 0.876 93 Q N -1.266 118.621 119.800 0.145 0.000 2.175 93 Q HA 0.138 4.478 4.340 0.000 0.000 0.225 93 Q C -0.258 175.832 176.000 0.150 0.000 0.837 93 Q CA -0.636 55.258 55.803 0.151 0.000 1.032 93 Q CB -0.414 28.415 28.738 0.152 0.000 1.137 93 Q HN 0.174 nan 8.270 nan 0.000 0.483 94 Y N 1.309 121.647 120.300 0.063 0.000 2.632 94 Y HA 0.047 4.597 4.550 0.000 0.000 0.329 94 Y C -0.291 175.599 175.900 -0.018 0.000 1.174 94 Y CA -0.088 58.014 58.100 0.003 0.000 1.469 94 Y CB 0.509 38.973 38.460 0.006 0.000 1.242 94 Y HN -0.014 nan 8.280 nan 0.000 0.540 95 D N 7.027 127.021 120.400 -0.676 0.000 2.427 95 D HA 0.192 4.832 4.640 0.000 0.000 0.226 95 D C 0.691 176.479 176.300 -0.854 0.000 1.076 95 D CA -0.262 53.388 54.000 -0.584 0.000 0.849 95 D CB 0.693 41.303 40.800 -0.315 0.000 1.052 95 D HN 0.785 nan 8.370 nan 0.000 0.515 96 R N 2.492 122.545 120.500 -0.745 0.000 2.159 96 R HA -0.123 4.217 4.340 0.000 0.000 0.237 96 R C 1.516 177.631 176.300 -0.309 0.000 1.131 96 R CA 1.016 56.838 56.100 -0.463 0.000 0.982 96 R CB 0.362 30.561 30.300 -0.168 0.000 0.868 96 R HN 0.425 nan 8.270 nan 0.000 0.453 97 K N -0.432 119.797 120.400 -0.285 0.000 2.005 97 K HA -0.054 4.266 4.320 0.000 0.000 0.206 97 K C 2.088 178.510 176.600 -0.296 0.000 1.044 97 K CA 1.817 57.964 56.287 -0.234 0.000 0.942 97 K CB -0.076 32.318 32.500 -0.177 0.000 0.727 97 K HN 0.232 nan 8.250 nan 0.000 0.439 98 T N -0.711 113.657 114.554 -0.311 0.000 3.081 98 T HA 0.154 4.504 4.350 0.000 0.000 0.255 98 T C 0.953 175.377 174.700 -0.460 0.000 1.113 98 T CA -0.069 61.821 62.100 -0.351 0.000 1.082 98 T CB -0.223 68.507 68.868 -0.230 0.000 0.939 98 T HN 0.219 nan 8.240 nan 0.000 0.506 99 L N 1.045 122.017 121.223 -0.417 0.000 3.843 99 L HA -0.193 4.147 4.340 0.000 0.000 0.411 99 L C 0.392 177.191 176.870 -0.118 0.000 1.205 99 L CA 0.104 54.772 54.840 -0.287 0.000 0.945 99 L CB -2.124 39.720 42.059 -0.360 0.000 1.929 99 L HN 0.605 nan 8.230 nan 0.000 0.934 100 N N 1.408 120.015 118.700 -0.154 0.000 2.520 100 N HA 0.056 4.796 4.740 0.000 0.000 0.273 100 N C 0.610 176.114 175.510 -0.010 0.000 1.155 100 N CA -0.075 52.952 53.050 -0.038 0.000 0.967 100 N CB 0.427 38.878 38.487 -0.060 0.000 1.092 100 N HN 0.300 nan 8.380 nan 0.000 0.457 101 N N 1.769 120.496 118.700 0.044 0.000 2.758 101 N HA -0.191 4.550 4.740 0.000 0.000 0.248 101 N C -1.266 174.274 175.510 0.049 0.000 1.076 101 N CA 0.622 53.629 53.050 -0.073 0.000 0.696 101 N CB -1.159 37.216 38.487 -0.187 0.000 0.979 101 N HN 0.669 nan 8.380 nan 0.000 0.550 102 D N 1.211 121.697 120.400 0.144 0.000 2.551 102 D HA 0.432 5.072 4.640 0.000 0.000 0.223 102 D C 0.080 176.381 176.300 0.001 0.000 1.144 102 D CA 0.108 54.263 54.000 0.259 0.000 1.025 102 D CB -0.244 40.768 40.800 0.354 0.000 1.085 102 D HN 0.504 nan 8.370 nan 0.000 0.506 103 I N 1.721 122.217 120.570 -0.124 0.000 2.918 103 I HA 0.462 4.632 4.170 0.000 0.000 0.301 103 I C -1.803 174.315 176.117 0.002 0.000 1.312 103 I CA -0.878 60.343 61.300 -0.132 0.000 1.007 103 I CB 1.852 39.624 38.000 -0.380 0.000 1.281 103 I HN 0.150 nan 8.210 nan 0.000 0.440 104 M N 7.120 126.796 119.600 0.126 0.000 2.413 104 M HA 0.512 4.992 4.480 0.000 0.000 0.287 104 M C -2.353 174.106 176.300 0.266 0.000 1.186 104 M CA -0.568 54.862 55.300 0.216 0.000 0.927 104 M CB 2.151 34.815 32.600 0.105 0.000 1.715 104 M HN 0.487 nan 8.290 nan 0.000 0.478 105 L N 5.139 126.561 121.223 0.332 0.000 2.322 105 L HA 0.646 4.986 4.340 0.000 0.000 0.281 105 L C -1.180 175.871 176.870 0.301 0.000 1.014 105 L CA -0.703 54.329 54.840 0.321 0.000 0.815 105 L CB 2.087 44.309 42.059 0.271 0.000 1.247 105 L HN 0.673 nan 8.230 nan 0.000 0.421 106 I N 3.488 124.190 120.570 0.221 0.000 2.418 106 I HA 0.309 4.479 4.170 0.000 0.000 0.287 106 I C -0.223 175.701 176.117 -0.323 0.000 1.008 106 I CA -0.564 60.733 61.300 -0.005 0.000 1.104 106 I CB 1.934 39.915 38.000 -0.032 0.000 1.264 106 I HN 0.479 nan 8.210 nan 0.000 0.438 107 K N 7.232 127.179 120.400 -0.754 0.000 2.227 107 K HA 0.500 4.821 4.320 0.000 0.000 0.280 107 K C -0.724 175.500 176.600 -0.627 0.000 1.041 107 K CA -0.538 54.954 56.287 -1.325 0.000 0.905 107 K CB 0.857 32.439 32.500 -1.531 0.000 1.068 107 K HN 0.570 nan 8.250 nan 0.000 0.470 108 L N 3.058 123.975 121.223 -0.511 0.000 2.439 108 L HA 0.022 4.362 4.340 0.000 0.000 0.269 108 L C 1.691 178.425 176.870 -0.227 0.000 1.179 108 L CA -0.162 54.515 54.840 -0.272 0.000 0.828 108 L CB 1.299 43.246 42.059 -0.188 0.000 1.106 108 L HN 0.845 nan 8.230 nan 0.000 0.467 109 S N -0.629 114.986 115.700 -0.143 0.000 2.481 109 S HA -0.016 4.454 4.470 0.000 0.000 0.231 109 S C 0.604 175.158 174.600 -0.077 0.000 0.996 109 S CA 0.250 58.388 58.200 -0.103 0.000 0.942 109 S CB -0.171 62.988 63.200 -0.068 0.000 0.768 109 S HN 0.718 nan 8.310 nan 0.000 0.520 110 S N 0.146 115.803 115.700 -0.072 0.000 2.588 110 S HA 0.620 5.090 4.470 0.000 0.000 0.275 110 S C -0.876 173.695 174.600 -0.048 0.000 1.130 110 S CA -1.267 56.906 58.200 -0.046 0.000 0.855 110 S CB 1.450 64.636 63.200 -0.023 0.000 1.116 110 S HN 0.319 nan 8.310 nan 0.000 0.472 111 R N 0.918 121.402 120.500 -0.026 0.000 2.491 111 R HA 0.552 4.892 4.340 0.000 0.000 0.283 111 R C 0.503 176.800 176.300 -0.004 0.000 1.072 111 R CA -0.096 55.997 56.100 -0.012 0.000 1.048 111 R CB 0.440 30.745 30.300 0.008 0.000 0.983 111 R HN 0.839 nan 8.270 nan 0.000 0.450 112 A N 2.927 125.747 122.820 -0.000 0.000 2.462 112 A HA 0.143 4.463 4.320 0.000 0.000 0.243 112 A C 0.220 177.813 177.584 0.015 0.000 1.076 112 A CA -0.453 51.588 52.037 0.006 0.000 0.773 112 A CB 0.534 19.541 19.000 0.010 0.000 1.010 112 A HN 0.502 nan 8.150 nan 0.000 0.493 113 V N 4.641 124.565 119.914 0.016 0.000 2.405 113 V HA 0.069 4.189 4.120 0.000 0.000 0.264 113 V C 0.106 176.213 176.094 0.021 0.000 1.048 113 V CA -0.238 62.073 62.300 0.019 0.000 0.966 113 V CB 0.261 32.095 31.823 0.019 0.000 1.015 113 V HN 0.590 nan 8.190 nan 0.000 0.477 114 I N 6.632 127.217 120.570 0.024 0.000 2.416 114 I HA 0.339 4.509 4.170 0.000 0.000 0.288 114 I C 0.350 176.482 176.117 0.025 0.000 1.051 114 I CA 0.267 61.584 61.300 0.028 0.000 1.375 114 I CB 0.630 38.650 38.000 0.033 0.000 1.407 114 I HN 0.909 nan 8.210 nan 0.000 0.516 115 N N 4.520 123.234 118.700 0.025 0.000 3.574 115 N HA 0.488 5.229 4.740 0.000 0.000 0.340 115 N C 0.381 175.904 175.510 0.021 0.000 1.650 115 N CA -0.295 52.767 53.050 0.021 0.000 0.762 115 N CB 0.246 38.744 38.487 0.018 0.000 2.206 115 N HN 0.257 nan 8.380 nan 0.000 0.621 116 A N -0.798 122.032 122.820 0.016 0.000 2.066 116 A HA 0.087 4.408 4.320 0.000 0.000 0.218 116 A C 1.828 179.418 177.584 0.010 0.000 1.157 116 A CA 1.043 53.089 52.037 0.014 0.000 0.670 116 A CB -0.573 18.432 19.000 0.008 0.000 0.804 116 A HN 0.563 nan 8.150 nan 0.000 0.453 117 R N -1.814 118.691 120.500 0.009 0.000 2.307 117 R HA 0.246 4.586 4.340 0.000 0.000 0.200 117 R C -0.770 175.532 176.300 0.004 0.000 0.893 117 R CA 0.281 56.382 56.100 0.001 0.000 1.042 117 R CB 1.037 31.339 30.300 0.003 0.000 1.059 117 R HN 0.217 nan 8.270 nan 0.000 0.530 118 V N 1.394 121.317 119.914 0.016 0.000 2.357 118 V HA 0.390 4.510 4.120 0.000 0.000 0.281 118 V C -0.753 175.367 176.094 0.043 0.000 1.015 118 V CA -0.549 61.765 62.300 0.024 0.000 0.827 118 V CB 1.385 33.219 31.823 0.018 0.000 1.018 118 V HN 0.089 nan 8.190 nan 0.000 0.432 119 S N 1.996 117.737 115.700 0.068 0.000 2.667 119 S HA 0.775 5.245 4.470 0.000 0.000 0.292 119 S C 0.107 174.786 174.600 0.132 0.000 1.126 119 S CA -0.780 57.474 58.200 0.089 0.000 0.881 119 S CB 2.234 65.491 63.200 0.095 0.000 1.132 119 S HN 0.801 nan 8.310 nan 0.000 0.492 120 T N -1.086 113.534 114.554 0.109 0.000 2.881 120 T HA 0.746 5.096 4.350 0.000 0.000 0.278 120 T C -0.484 174.262 174.700 0.076 0.000 0.982 120 T CA -0.553 61.609 62.100 0.103 0.000 0.989 120 T CB 0.650 69.558 68.868 0.066 0.000 1.058 120 T HN 0.435 nan 8.240 nan 0.000 0.529 121 I N 0.999 121.567 120.570 -0.002 0.000 2.509 121 I HA 0.526 4.696 4.170 0.000 0.000 0.293 121 I C 0.168 176.230 176.117 -0.092 0.000 1.020 121 I CA -0.378 60.830 61.300 -0.154 0.000 1.088 121 I CB 2.086 39.774 38.000 -0.520 0.000 1.267 121 I HN 0.893 nan 8.210 nan 0.000 0.430 122 S N 6.368 122.018 115.700 -0.084 0.000 2.572 122 S HA 0.421 4.891 4.470 0.000 0.000 0.279 122 S C 0.022 174.598 174.600 -0.040 0.000 1.341 122 S CA -0.419 57.753 58.200 -0.046 0.000 1.043 122 S CB 0.182 63.361 63.200 -0.035 0.000 0.887 122 S HN 0.561 nan 8.310 nan 0.000 0.516 123 L N 4.876 126.094 121.223 -0.009 0.000 2.466 123 L HA 0.425 4.765 4.340 0.000 0.000 0.257 123 L C -1.800 175.091 176.870 0.035 0.000 1.189 123 L CA -2.069 52.782 54.840 0.020 0.000 0.813 123 L CB 0.499 42.575 42.059 0.029 0.000 1.118 123 L HN 0.561 nan 8.230 nan 0.000 0.471 124 P HA 0.145 nan 4.420 nan 0.000 0.285 124 P C -0.700 176.698 177.300 0.163 0.000 1.259 124 P CA -0.353 62.801 63.100 0.090 0.000 0.794 124 P CB 1.122 32.881 31.700 0.098 0.000 0.940 128 P HA 0.365 nan 4.420 nan 0.000 0.275 128 P C -2.670 174.361 177.300 -0.449 0.000 1.266 128 P CA -1.187 61.437 63.100 -0.794 0.000 0.793 128 P CB -0.590 30.682 31.700 -0.714 0.000 1.074 129 P HA 0.043 nan 4.420 nan 0.000 0.257 129 P C -0.156 177.018 177.300 -0.210 0.000 1.189 129 P CA 0.651 63.553 63.100 -0.329 0.000 0.780 129 P CB -0.214 31.160 31.700 -0.545 0.000 0.772 133 G N 1.678 110.464 108.800 -0.023 0.000 2.284 133 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 133 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 133 G C 0.274 175.160 174.900 -0.024 0.000 1.009 133 G CA 0.097 45.183 45.100 -0.023 0.000 0.625 133 G HN 1.434 nan 8.290 nan 0.000 0.501 134 T N 2.799 117.338 114.554 -0.026 0.000 2.888 134 T HA 0.393 4.743 4.350 0.000 0.000 0.301 134 T C 0.434 175.120 174.700 -0.023 0.000 1.001 134 T CA 0.492 62.578 62.100 -0.023 0.000 1.147 134 T CB 1.595 70.445 68.868 -0.030 0.000 0.931 134 T HN 0.487 nan 8.240 nan 0.000 0.541 135 K N 2.353 122.745 120.400 -0.012 0.000 2.322 135 K HA 0.292 4.612 4.320 0.000 0.000 0.283 135 K C -0.761 175.835 176.600 -0.006 0.000 1.042 135 K CA -0.455 55.829 56.287 -0.005 0.000 0.958 135 K CB 0.189 32.700 32.500 0.019 0.000 0.984 135 K HN 0.690 nan 8.250 nan 0.000 0.473 136 c N 3.451 122.041 118.600 -0.017 0.000 2.771 136 c HA 0.563 5.134 4.570 0.000 0.000 0.333 136 c C -0.854 173.235 174.090 -0.003 0.000 1.267 136 c CA -1.054 55.262 56.329 -0.023 0.000 1.721 136 c CB 1.045 43.515 42.510 -0.067 0.000 2.222 136 c HN 0.831 nan 8.230 nan 0.000 0.485 137 L N 2.281 123.505 121.223 0.002 0.000 2.377 137 L HA 0.651 4.991 4.340 0.000 0.000 0.270 137 L C -0.746 176.119 176.870 -0.009 0.000 0.991 137 L CA 0.054 54.909 54.840 0.026 0.000 0.851 137 L CB 0.276 42.379 42.059 0.073 0.000 1.218 137 L HN 0.576 nan 8.230 nan 0.000 0.420 138 I N 3.549 124.091 120.570 -0.048 0.000 2.499 138 I HA 0.637 4.808 4.170 0.000 0.000 0.296 138 I C 0.154 176.222 176.117 -0.082 0.000 0.992 138 I CA -0.266 60.994 61.300 -0.066 0.000 1.297 138 I CB 1.597 39.551 38.000 -0.077 0.000 1.410 138 I HN 0.732 nan 8.210 nan 0.000 0.507 139 S N 2.836 118.482 115.700 -0.091 0.000 2.579 139 S HA 0.984 5.454 4.470 0.000 0.000 0.272 139 S C -0.537 173.929 174.600 -0.223 0.000 1.141 139 S CA -0.665 57.414 58.200 -0.201 0.000 0.843 139 S CB 2.291 65.336 63.200 -0.258 0.000 1.122 139 S HN 1.167 nan 8.310 nan 0.000 0.468 140 G N -0.216 108.367 108.800 -0.362 0.000 2.328 140 G HA2 0.407 4.367 3.960 0.000 0.000 0.295 140 G HA3 0.407 4.367 3.960 0.000 0.000 0.295 140 G C -1.644 173.018 174.900 -0.396 0.000 1.413 140 G CA -0.802 44.098 45.100 -0.333 0.000 0.817 140 G HN 0.635 nan 8.290 nan 0.000 0.546 141 W N 1.387 122.636 121.300 -0.084 0.000 2.937 141 W HA 0.450 5.110 4.660 0.000 0.000 0.435 141 W C 0.853 177.268 176.519 -0.172 0.000 0.912 141 W CA -0.254 56.962 57.345 -0.214 0.000 2.209 141 W CB 0.939 30.122 29.460 -0.462 0.000 1.144 141 W HN 0.792 nan 8.180 nan 0.000 0.762 142 G N 1.021 109.879 108.800 0.097 0.000 2.547 142 G HA2 0.005 3.966 3.960 0.000 0.000 0.291 142 G HA3 0.005 3.966 3.960 0.000 0.000 0.291 142 G C -0.053 174.888 174.900 0.068 0.000 1.211 142 G CA -0.530 44.635 45.100 0.107 0.000 0.950 142 G HN -0.038 nan 8.290 nan 0.000 0.504 143 N N -0.489 118.257 118.700 0.077 0.000 2.359 143 N HA -0.037 4.703 4.740 0.000 0.000 0.261 143 N C 1.574 177.111 175.510 0.045 0.000 1.267 143 N CA 0.785 53.871 53.050 0.060 0.000 0.864 143 N CB 0.898 39.427 38.487 0.070 0.000 1.063 143 N HN 0.487 nan 8.380 nan 0.000 0.474 144 T N 0.134 114.708 114.554 0.033 0.000 3.086 144 T HA 0.365 4.715 4.350 0.000 0.000 0.250 144 T C 0.481 175.197 174.700 0.026 0.000 1.074 144 T CA -0.165 61.950 62.100 0.024 0.000 0.988 144 T CB 0.105 68.981 68.868 0.013 0.000 0.988 144 T HN 0.479 nan 8.240 nan 0.000 0.530 145 A N 1.517 124.356 122.820 0.031 0.000 2.249 145 A HA 0.674 4.994 4.320 0.000 0.000 0.314 145 A C 1.433 179.037 177.584 0.034 0.000 1.290 145 A CA -0.412 51.643 52.037 0.029 0.000 0.893 145 A CB 0.827 19.844 19.000 0.028 0.000 1.165 145 A HN 0.339 nan 8.150 nan 0.000 0.530 146 S N 2.080 117.799 115.700 0.032 0.000 2.353 146 S HA -0.104 4.366 4.470 0.000 0.000 0.222 146 S C 0.963 175.584 174.600 0.034 0.000 1.035 146 S CA 1.528 59.749 58.200 0.035 0.000 1.025 146 S CB -0.530 62.688 63.200 0.030 0.000 0.902 146 S HN 0.764 nan 8.310 nan 0.000 0.440 147 S N 1.499 117.216 115.700 0.029 0.000 2.457 147 S HA 0.667 5.137 4.470 0.000 0.000 0.289 147 S C 0.781 175.398 174.600 0.028 0.000 1.163 147 S CA -0.382 57.834 58.200 0.027 0.000 1.078 147 S CB 0.880 64.093 63.200 0.022 0.000 0.987 147 S HN 1.011 nan 8.310 nan 0.000 0.482 148 G N 2.000 110.818 108.800 0.030 0.000 2.512 148 G HA2 0.248 4.208 3.960 0.000 0.000 0.240 148 G HA3 0.248 4.208 3.960 0.000 0.000 0.240 148 G C -0.361 174.560 174.900 0.035 0.000 1.246 148 G CA -0.276 44.842 45.100 0.030 0.000 0.919 148 G HN 1.787 nan 8.290 nan 0.000 0.577 149 A N -0.066 122.774 122.820 0.033 0.000 2.414 149 A HA 0.717 5.037 4.320 0.000 0.000 0.286 149 A C -0.734 176.869 177.584 0.032 0.000 1.073 149 A CA 0.935 52.994 52.037 0.038 0.000 0.727 149 A CB 1.843 20.867 19.000 0.041 0.000 1.215 149 A HN 1.319 nan 8.150 nan 0.000 0.430 153 D N -0.259 120.153 120.400 0.019 0.000 2.149 153 D HA -0.003 4.637 4.640 0.000 0.000 0.206 153 D C 0.187 176.508 176.300 0.035 0.000 0.967 153 D CA 1.161 55.158 54.000 -0.006 0.000 0.848 153 D CB 0.349 41.135 40.800 -0.023 0.000 0.998 153 D HN 0.427 nan 8.370 nan 0.000 0.474 154 E N 0.668 120.852 120.200 -0.026 0.000 2.343 154 E HA 0.191 4.541 4.350 0.000 0.000 0.269 154 E C -0.157 176.357 176.600 -0.143 0.000 1.047 154 E CA -0.753 55.521 56.400 -0.210 0.000 0.874 154 E CB 1.704 31.278 29.700 -0.210 0.000 1.033 154 E HN -0.020 nan 8.360 nan 0.000 0.409 155 L N 3.188 124.214 121.223 -0.329 0.000 2.499 155 L HA -0.078 4.262 4.340 0.000 0.000 0.273 155 L C -0.208 176.404 176.870 -0.430 0.000 1.195 155 L CA 0.683 55.103 54.840 -0.701 0.000 0.882 155 L CB 0.328 41.932 42.059 -0.759 0.000 1.133 155 L HN 0.350 nan 8.230 nan 0.000 0.483 156 Q N 4.046 123.573 119.800 -0.456 0.000 2.230 156 Q HA 0.374 4.714 4.340 0.000 0.000 0.253 156 Q C -0.861 174.882 176.000 -0.427 0.000 0.919 156 Q CA -0.281 55.310 55.803 -0.352 0.000 0.908 156 Q CB 1.777 30.374 28.738 -0.236 0.000 1.245 156 Q HN 0.720 nan 8.270 nan 0.000 0.437 157 c N 2.168 120.401 118.600 -0.611 0.000 2.529 157 c HA 0.778 5.349 4.570 0.000 0.000 0.329 157 c C -0.734 172.977 174.090 -0.631 0.000 1.194 157 c CA -0.617 55.304 56.329 -0.680 0.000 1.779 157 c CB 1.434 43.389 42.510 -0.924 0.000 2.322 157 c HN 0.751 nan 8.230 nan 0.000 0.500 158 L N 2.999 124.088 121.223 -0.223 0.000 2.580 158 L HA 0.464 4.804 4.340 0.000 0.000 0.266 158 L C -1.407 175.548 176.870 0.140 0.000 0.955 158 L CA 0.063 54.928 54.840 0.041 0.000 0.886 158 L CB 1.403 43.486 42.059 0.040 0.000 1.263 158 L HN 0.606 nan 8.230 nan 0.000 0.406 159 D N 4.940 125.499 120.400 0.264 0.000 2.317 159 D HA 0.630 5.270 4.640 0.000 0.000 0.252 159 D C -0.275 176.172 176.300 0.244 0.000 1.174 159 D CA 0.305 54.428 54.000 0.205 0.000 0.866 159 D CB 1.768 42.686 40.800 0.196 0.000 1.127 159 D HN 0.734 nan 8.370 nan 0.000 0.467 160 A N 3.683 126.563 122.820 0.100 0.000 2.539 160 A HA 0.751 5.071 4.320 0.000 0.000 0.296 160 A C -2.875 174.599 177.584 -0.183 0.000 1.073 160 A CA -1.364 50.633 52.037 -0.067 0.000 0.700 160 A CB 2.482 21.413 19.000 -0.115 0.000 1.296 160 A HN 0.279 nan 8.150 nan 0.000 0.405 161 P HA 0.487 nan 4.420 nan 0.000 0.292 161 P C -0.702 176.498 177.300 -0.168 0.000 1.300 161 P CA -0.566 62.416 63.100 -0.196 0.000 0.900 161 P CB 1.493 33.083 31.700 -0.184 0.000 1.139 162 V N 3.264 123.137 119.914 -0.068 0.000 2.479 162 V HA 0.024 4.144 4.120 0.000 0.000 0.281 162 V C 0.894 176.982 176.094 -0.010 0.000 1.031 162 V CA 0.116 62.421 62.300 0.009 0.000 1.038 162 V CB -0.616 31.242 31.823 0.057 0.000 0.981 162 V HN 0.339 nan 8.190 nan 0.000 0.478 163 L N 4.832 126.056 121.223 0.002 0.000 2.395 163 L HA 0.340 4.681 4.340 0.000 0.000 0.269 163 L C 0.980 177.873 176.870 0.039 0.000 1.133 163 L CA -0.204 54.634 54.840 -0.003 0.000 0.812 163 L CB 1.415 43.466 42.059 -0.013 0.000 1.125 163 L HN 0.833 nan 8.230 nan 0.000 0.452 164 S N 1.376 117.089 115.700 0.023 0.000 2.558 164 S HA -0.026 4.444 4.470 0.000 0.000 0.288 164 S C 0.796 175.425 174.600 0.047 0.000 1.318 164 S CA -0.574 57.643 58.200 0.028 0.000 1.056 164 S CB 1.103 64.313 63.200 0.017 0.000 0.853 164 S HN 0.594 nan 8.310 nan 0.000 0.505 165 Q N 1.918 121.749 119.800 0.051 0.000 2.181 165 Q HA -0.124 4.217 4.340 0.000 0.000 0.205 165 Q C 2.530 178.565 176.000 0.058 0.000 0.980 165 Q CA 1.793 57.636 55.803 0.066 0.000 0.862 165 Q CB -1.140 27.632 28.738 0.055 0.000 0.905 165 Q HN 0.971 nan 8.270 nan 0.000 0.429 166 A N 1.137 123.982 122.820 0.042 0.000 1.865 166 A HA -0.229 4.091 4.320 0.000 0.000 0.217 166 A C 2.104 179.713 177.584 0.041 0.000 1.191 166 A CA 1.859 53.919 52.037 0.037 0.000 0.623 166 A CB -0.395 18.620 19.000 0.025 0.000 0.826 166 A HN 0.286 nan 8.150 nan 0.000 0.444 167 K N -1.268 119.155 120.400 0.038 0.000 2.148 167 K HA -0.103 4.217 4.320 0.000 0.000 0.204 167 K C 2.133 178.767 176.600 0.056 0.000 1.050 167 K CA 1.069 57.379 56.287 0.037 0.000 0.942 167 K CB -0.418 32.098 32.500 0.026 0.000 0.724 167 K HN 0.612 nan 8.250 nan 0.000 0.446 168 c N 1.568 120.210 118.600 0.070 0.000 2.489 168 c HA -0.061 4.509 4.570 0.000 0.000 0.279 168 c C 2.199 176.368 174.090 0.132 0.000 1.266 168 c CA 0.958 57.345 56.329 0.097 0.000 1.707 168 c CB -0.519 42.046 42.510 0.091 0.000 2.059 168 c HN 0.451 nan 8.230 nan 0.000 0.481 169 E N 0.658 120.923 120.200 0.108 0.000 2.118 169 E HA -0.162 4.188 4.350 0.000 0.000 0.195 169 E C 2.353 179.018 176.600 0.108 0.000 0.992 169 E CA 1.315 57.784 56.400 0.115 0.000 0.804 169 E CB -0.242 29.509 29.700 0.085 0.000 0.741 169 E HN 0.756 nan 8.360 nan 0.000 0.458 170 A N 1.198 124.063 122.820 0.076 0.000 1.851 170 A HA -0.215 4.106 4.320 0.000 0.000 0.216 170 A C 2.371 179.971 177.584 0.026 0.000 1.195 170 A CA 1.904 53.968 52.037 0.045 0.000 0.622 170 A CB -0.662 18.355 19.000 0.028 0.000 0.831 170 A HN 0.175 nan 8.150 nan 0.000 0.444 171 S N -1.700 114.013 115.700 0.021 0.000 2.419 171 S HA -0.115 4.355 4.470 0.000 0.000 0.235 171 S C 0.038 174.461 174.600 -0.295 0.000 1.019 171 S CA 1.166 59.296 58.200 -0.117 0.000 0.982 171 S CB -0.359 62.800 63.200 -0.068 0.000 0.789 171 S HN 0.593 nan 8.310 nan 0.000 0.490 172 Y N 1.211 121.536 120.300 0.042 0.000 2.511 172 Y HA 0.316 4.866 4.550 -0.000 0.000 0.356 172 Y C -2.691 173.266 175.900 0.095 0.000 1.002 172 Y CA -3.007 55.149 58.100 0.094 0.000 1.127 172 Y CB 0.396 38.949 38.460 0.155 0.000 1.137 172 Y HN 0.026 nan 8.280 nan 0.000 0.652 173 P HA 0.023 nan 4.420 nan 0.000 0.257 173 P C 1.032 178.401 177.300 0.115 0.000 1.189 173 P CA 1.696 64.859 63.100 0.105 0.000 0.780 173 P CB 0.802 32.535 31.700 0.055 0.000 0.772 174 G N 3.812 112.680 108.800 0.112 0.000 2.176 174 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 174 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 174 G C 0.983 175.945 174.900 0.104 0.000 0.979 174 G CA 0.299 45.453 45.100 0.089 0.000 0.641 174 G HN 0.524 nan 8.290 nan 0.000 0.530 175 K N -0.622 119.886 120.400 0.180 0.000 2.284 175 K HA 0.296 4.616 4.320 0.000 0.000 0.198 175 K C 0.758 177.499 176.600 0.235 0.000 1.048 175 K CA 0.163 56.572 56.287 0.204 0.000 0.987 175 K CB 0.435 33.170 32.500 0.393 0.000 0.800 175 K HN 0.307 nan 8.250 nan 0.000 0.486 176 I N 3.430 124.138 120.570 0.229 0.000 2.363 176 I HA 0.003 4.173 4.170 0.000 0.000 0.292 176 I C 0.966 177.170 176.117 0.146 0.000 1.075 176 I CA 0.200 61.621 61.300 0.203 0.000 1.333 176 I CB 0.085 38.184 38.000 0.164 0.000 1.415 176 I HN 0.161 nan 8.210 nan 0.000 0.502 177 T N 1.974 116.616 114.554 0.147 0.000 2.810 177 T HA 0.226 4.576 4.350 0.000 0.000 0.277 177 T C 1.321 176.086 174.700 0.109 0.000 0.973 177 T CA -0.200 61.962 62.100 0.104 0.000 0.949 177 T CB 0.932 69.851 68.868 0.085 0.000 1.075 177 T HN 0.559 nan 8.240 nan 0.000 0.537 178 S N 0.301 116.047 115.700 0.076 0.000 2.507 178 S HA -0.059 4.411 4.470 0.000 0.000 0.235 178 S C 1.247 175.897 174.600 0.083 0.000 0.988 178 S CA 0.204 58.443 58.200 0.065 0.000 0.944 178 S CB -0.566 62.653 63.200 0.031 0.000 0.762 178 S HN 0.714 nan 8.310 nan 0.000 0.526 179 N N 0.888 119.654 118.700 0.111 0.000 2.322 179 N HA 0.342 5.082 4.740 0.000 0.000 0.194 179 N C -0.210 175.465 175.510 0.275 0.000 1.126 179 N CA 0.339 53.495 53.050 0.176 0.000 0.845 179 N CB 0.054 38.651 38.487 0.184 0.000 0.976 179 N HN 0.528 nan 8.380 nan 0.000 0.475 180 M N -0.051 119.706 119.600 0.261 0.000 2.619 180 M HA 0.487 4.967 4.480 0.000 0.000 0.297 180 M C -1.122 175.412 176.300 0.389 0.000 1.229 180 M CA -1.035 54.456 55.300 0.320 0.000 0.860 180 M CB 2.561 35.304 32.600 0.238 0.000 1.741 180 M HN -0.067 nan 8.290 nan 0.000 0.462 181 F N -1.153 118.835 119.950 0.063 0.000 2.745 181 F HA 0.859 5.386 4.527 0.000 0.000 0.316 181 F C -1.857 173.970 175.800 0.045 0.000 1.155 181 F CA -1.735 56.294 58.000 0.047 0.000 0.937 181 F CB 0.829 39.861 39.000 0.054 0.000 1.361 181 F HN 0.538 nan 8.300 nan 0.000 0.472 182 c N 1.418 120.039 118.600 0.035 0.000 2.455 182 c HA 0.832 5.402 4.570 0.000 0.000 0.320 182 c C -0.670 173.371 174.090 -0.081 0.000 1.226 182 c CA -0.754 55.523 56.329 -0.087 0.000 1.569 182 c CB 1.211 43.708 42.510 -0.022 0.000 2.200 182 c HN 0.652 nan 8.230 nan 0.000 0.491 183 V N 4.019 123.878 119.914 -0.092 0.000 2.357 183 V HA 0.386 4.506 4.120 0.000 0.000 0.281 183 V C -0.851 175.160 176.094 -0.137 0.000 1.015 183 V CA -0.208 61.979 62.300 -0.188 0.000 0.827 183 V CB 0.328 31.861 31.823 -0.484 0.000 1.018 183 V HN 0.712 nan 8.190 nan 0.000 0.432 184 F N 4.030 123.996 119.950 0.027 0.000 2.410 184 F HA 0.457 4.984 4.527 0.000 0.000 0.349 184 F C 1.226 177.038 175.800 0.020 0.000 1.117 184 F CA -0.632 57.381 58.000 0.022 0.000 1.104 184 F CB 1.395 40.407 39.000 0.020 0.000 1.122 184 F HN 0.281 nan 8.300 nan 0.000 0.483 185 L N 1.685 122.999 121.223 0.152 0.000 2.291 185 L HA -0.112 4.228 4.340 0.000 0.000 0.214 185 L C 1.644 178.569 176.870 0.092 0.000 1.120 185 L CA 1.040 55.935 54.840 0.091 0.000 0.799 185 L CB -0.333 41.760 42.059 0.056 0.000 0.925 185 L HN 0.646 nan 8.230 nan 0.000 0.446 186 E N 0.529 120.802 120.200 0.122 0.000 2.153 186 E HA 0.020 4.370 4.350 0.000 0.000 0.194 186 E C 0.910 177.550 176.600 0.067 0.000 0.988 186 E CA 0.700 57.148 56.400 0.079 0.000 0.811 186 E CB -0.143 29.596 29.700 0.066 0.000 0.746 186 E HN 0.422 nan 8.360 nan 0.000 0.466 187 G N 1.577 110.440 108.800 0.105 0.000 3.409 187 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 187 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 187 G C -1.070 173.857 174.900 0.046 0.000 1.017 187 G CA -0.531 44.618 45.100 0.081 0.000 0.854 187 G HN 0.091 nan 8.290 nan 0.000 0.508 188 K N 0.579 120.992 120.400 0.022 0.000 6.310 188 K HA -0.074 4.246 4.320 0.000 0.000 0.657 188 K C -0.288 176.432 176.600 0.199 0.000 2.391 188 K CA 1.717 58.049 56.287 0.074 0.000 1.744 188 K CB -0.119 32.364 32.500 -0.028 0.000 1.874 188 K HN 1.240 nan 8.250 nan 0.000 0.277 189 D N -0.273 120.214 120.400 0.145 0.000 2.798 189 D HA 0.170 4.810 4.640 0.000 0.000 0.265 189 D C -0.874 175.489 176.300 0.104 0.000 1.223 189 D CA 0.265 54.349 54.000 0.140 0.000 0.743 189 D CB 1.043 41.910 40.800 0.112 0.000 1.276 189 D HN 0.427 nan 8.370 nan 0.000 0.421 190 S N -0.010 115.758 115.700 0.114 0.000 2.624 190 S HA 0.693 5.163 4.470 0.000 0.000 0.263 190 S C 0.131 174.770 174.600 0.065 0.000 1.287 190 S CA -0.358 57.898 58.200 0.092 0.000 0.990 190 S CB 1.234 64.513 63.200 0.132 0.000 0.950 190 S HN 0.754 nan 8.310 nan 0.000 0.561 191 c N -0.221 118.420 118.600 0.068 0.000 3.293 191 c HA 0.532 5.102 4.570 0.000 0.000 0.362 191 c C -0.869 173.278 174.090 0.096 0.000 1.539 191 c CA -0.520 55.853 56.329 0.072 0.000 1.201 191 c CB 0.900 43.449 42.510 0.065 0.000 1.770 191 c HN 1.105 nan 8.230 nan 0.000 0.440 192 Q N 0.638 120.501 119.800 0.105 0.000 2.308 192 Q HA 0.387 4.727 4.340 0.000 0.000 0.313 192 Q C 1.028 177.121 176.000 0.156 0.000 1.075 192 Q CA 2.465 58.348 55.803 0.133 0.000 0.995 192 Q CB 0.074 28.886 28.738 0.124 0.000 1.107 192 Q HN 1.785 nan 8.270 nan 0.000 0.380 193 G N 3.618 112.533 108.800 0.192 0.000 2.213 193 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 193 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 193 G C 0.475 175.534 174.900 0.265 0.000 0.992 193 G CA 0.190 45.440 45.100 0.250 0.000 0.632 193 G HN 0.685 nan 8.290 nan 0.000 0.511 194 D N 1.048 121.557 120.400 0.180 0.000 2.323 194 D HA 0.194 4.834 4.640 0.000 0.000 0.209 194 D C 1.452 177.822 176.300 0.116 0.000 0.973 194 D CA 0.750 54.835 54.000 0.142 0.000 0.874 194 D CB 0.044 40.906 40.800 0.103 0.000 0.930 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.567 115.206 115.700 0.122 0.000 2.573 195 S HA 0.278 4.749 4.470 0.000 0.000 0.297 195 S C 1.562 176.154 174.600 -0.012 0.000 1.280 195 S CA 0.864 59.112 58.200 0.081 0.000 1.061 195 S CB 0.842 64.119 63.200 0.128 0.000 0.812 195 S HN 0.475 nan 8.310 nan 0.000 0.500 196 G N 2.157 110.944 108.800 -0.021 0.000 2.241 196 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 196 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 196 G C 0.434 175.351 174.900 0.028 0.000 0.998 196 G CA -0.021 45.059 45.100 -0.033 0.000 0.621 196 G HN 1.124 nan 8.290 nan 0.000 0.519 197 G N 0.722 109.555 108.800 0.056 0.000 2.616 197 G HA2 0.614 4.574 3.960 0.000 0.000 0.268 197 G HA3 0.614 4.574 3.960 0.000 0.000 0.268 197 G C -2.140 172.816 174.900 0.094 0.000 1.213 197 G CA -0.317 44.824 45.100 0.067 0.000 0.926 197 G HN 0.348 nan 8.290 nan 0.000 0.523 198 P HA 0.366 nan 4.420 nan 0.000 0.286 198 P C -0.907 176.429 177.300 0.060 0.000 1.261 198 P CA -0.479 62.690 63.100 0.114 0.000 0.821 198 P CB 2.050 33.891 31.700 0.234 0.000 1.013 199 V N 3.610 123.532 119.914 0.014 0.000 2.349 199 V HA 0.229 4.349 4.120 0.000 0.000 0.284 199 V C 0.164 176.242 176.094 -0.027 0.000 1.014 199 V CA -0.654 61.599 62.300 -0.078 0.000 0.826 199 V CB 1.824 33.487 31.823 -0.268 0.000 1.009 199 V HN 0.270 nan 8.190 nan 0.000 0.431 200 V N 4.239 124.136 119.914 -0.027 0.000 2.417 200 V HA 0.502 4.622 4.120 0.000 0.000 0.291 200 V C -0.283 175.793 176.094 -0.031 0.000 1.024 200 V CA -0.298 61.967 62.300 -0.058 0.000 0.861 200 V CB 1.736 33.491 31.823 -0.113 0.000 0.985 200 V HN 0.996 nan 8.190 nan 0.000 0.436 201 c N 3.566 122.146 118.600 -0.033 0.000 2.397 201 c HA 0.487 5.057 4.570 0.000 0.000 0.325 201 c C 0.674 174.745 174.090 -0.031 0.000 1.201 201 c CA -1.180 55.135 56.329 -0.023 0.000 1.377 201 c CB 0.061 42.560 42.510 -0.018 0.000 2.038 201 c HN 1.068 nan 8.230 nan 0.000 0.457 202 N N 1.309 119.996 118.700 -0.022 0.000 2.747 202 N HA -0.152 4.588 4.740 0.000 0.000 0.249 202 N C 0.863 176.356 175.510 -0.028 0.000 1.107 202 N CA 0.998 54.035 53.050 -0.022 0.000 0.707 202 N CB -1.021 37.448 38.487 -0.029 0.000 1.054 202 N HN 1.664 nan 8.380 nan 0.000 0.555 203 G N -0.873 107.906 108.800 -0.035 0.000 2.160 203 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 203 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 203 G C -0.129 174.720 174.900 -0.084 0.000 1.008 203 G CA 0.937 46.005 45.100 -0.054 0.000 0.724 203 G HN 0.547 nan 8.290 nan 0.000 0.514 210 Q N 1.750 121.582 119.800 0.052 0.000 2.212 210 Q HA 0.401 4.741 4.340 0.000 0.000 0.199 210 Q C 0.707 176.865 176.000 0.264 0.000 0.950 210 Q CA 1.063 56.920 55.803 0.091 0.000 0.863 210 Q CB 0.843 29.611 28.738 0.050 0.000 0.944 210 Q HN 0.743 nan 8.270 nan 0.000 0.465 211 G N -0.548 108.427 108.800 0.292 0.000 2.619 211 G HA2 0.532 4.492 3.960 0.000 0.000 0.296 211 G HA3 0.532 4.492 3.960 0.000 0.000 0.296 211 G C -1.506 173.534 174.900 0.233 0.000 1.334 211 G CA -0.364 44.969 45.100 0.388 0.000 0.934 211 G HN -0.060 nan 8.290 nan 0.000 0.476 212 V N 0.987 121.069 119.914 0.279 0.000 2.444 212 V HA 0.291 4.411 4.120 0.000 0.000 0.294 212 V C 0.306 176.570 176.094 0.283 0.000 1.022 212 V CA -0.714 61.715 62.300 0.215 0.000 0.850 212 V CB 1.665 33.575 31.823 0.144 0.000 0.992 212 V HN 0.642 nan 8.190 nan 0.000 0.426 213 V N 4.281 124.368 119.914 0.289 0.000 2.539 213 V HA 0.025 4.145 4.120 0.000 0.000 0.300 213 V C 1.143 177.288 176.094 0.084 0.000 1.019 213 V CA 1.411 63.832 62.300 0.201 0.000 1.160 213 V CB 0.610 32.540 31.823 0.179 0.000 0.901 213 V HN 1.080 nan 8.190 nan 0.000 0.481 214 S N 4.927 120.598 115.700 -0.050 0.000 3.249 214 S HA 0.363 4.833 4.470 0.000 0.000 0.237 214 S C -0.145 174.638 174.600 0.306 0.000 1.007 214 S CA 0.154 58.485 58.200 0.218 0.000 0.811 214 S CB 0.599 63.938 63.200 0.233 0.000 0.832 214 S HN 0.905 nan 8.310 nan 0.000 0.573 215 W N -0.247 120.931 121.300 -0.203 0.000 2.982 215 W HA 0.630 5.290 4.660 -0.000 0.000 0.344 215 W C -0.562 175.789 176.519 -0.280 0.000 1.215 215 W CA -0.558 56.670 57.345 -0.195 0.000 1.182 215 W CB 0.203 29.551 29.460 -0.188 0.000 1.437 215 W HN 0.523 nan 8.180 nan 0.000 0.570 216 G N 0.035 108.767 108.800 -0.114 0.000 2.550 216 G HA2 0.429 4.389 3.960 0.000 0.000 0.293 216 G HA3 0.429 4.389 3.960 0.000 0.000 0.293 216 G C -2.053 172.965 174.900 0.197 0.000 1.402 216 G CA -0.624 44.350 45.100 -0.209 0.000 0.784 216 G HN 0.473 nan 8.290 nan 0.000 0.482 220 c N 1.048 119.684 118.600 0.061 0.000 2.694 220 c HA 0.694 5.264 4.570 0.000 0.000 0.517 220 c C 0.347 174.471 174.090 0.056 0.000 1.184 220 c CA -0.398 55.965 56.329 0.058 0.000 1.476 220 c CB -1.791 40.752 42.510 0.056 0.000 1.743 220 c HN 0.718 nan 8.230 nan 0.000 0.612 221 Q N 1.677 121.511 119.800 0.057 0.000 2.795 221 Q HA 0.137 4.477 4.340 0.000 0.000 0.225 221 Q C -0.978 175.043 176.000 0.035 0.000 0.967 221 Q CA -0.190 55.637 55.803 0.041 0.000 1.105 221 Q CB 0.906 29.669 28.738 0.040 0.000 1.759 221 Q HN 0.526 nan 8.270 nan 0.000 0.514 222 K N 2.795 123.209 120.400 0.024 0.000 2.405 222 K HA -0.081 4.239 4.320 0.000 0.000 0.273 222 K C -0.158 176.442 176.600 -0.000 0.000 1.116 222 K CA 1.103 57.401 56.287 0.019 0.000 1.155 222 K CB -0.201 32.305 32.500 0.010 0.000 0.858 222 K HN 0.885 nan 8.250 nan 0.000 0.477 223 N N 1.168 119.874 118.700 0.011 0.000 2.900 223 N HA -0.194 4.546 4.740 0.000 0.000 0.240 223 N C -1.088 174.383 175.510 -0.066 0.000 0.953 223 N CA 1.567 54.608 53.050 -0.015 0.000 0.950 223 N CB -0.278 38.191 38.487 -0.029 0.000 1.102 223 N HN 0.696 nan 8.380 nan 0.000 0.593 224 K N 0.611 120.975 120.400 -0.060 0.000 2.432 224 K HA 0.267 4.587 4.320 0.000 0.000 0.226 224 K C -2.559 174.099 176.600 0.097 0.000 1.057 224 K CA -1.461 54.757 56.287 -0.116 0.000 1.034 224 K CB 1.515 33.921 32.500 -0.157 0.000 1.561 224 K HN 0.201 nan 8.250 nan 0.000 0.492 225 P HA 0.081 nan 4.420 nan 0.000 0.279 225 P C 0.157 177.466 177.300 0.016 0.000 1.276 225 P CA -0.326 62.833 63.100 0.099 0.000 0.801 225 P CB 0.723 32.462 31.700 0.065 0.000 1.127 226 G N -0.261 108.500 108.800 -0.065 0.000 2.406 226 G HA2 0.390 4.350 3.960 0.000 0.000 0.251 226 G HA3 0.390 4.350 3.960 0.000 0.000 0.251 226 G C -0.327 174.178 174.900 -0.658 0.000 1.271 226 G CA -0.311 44.588 45.100 -0.335 0.000 0.859 226 G HN 0.306 nan 8.290 nan 0.000 0.540 227 V N 2.525 121.752 119.914 -1.146 0.000 2.481 227 V HA 0.479 4.599 4.120 0.000 0.000 0.286 227 V C -0.731 174.581 176.094 -1.304 0.000 1.042 227 V CA -0.555 61.017 62.300 -1.212 0.000 0.928 227 V CB 0.834 31.544 31.823 -1.855 0.000 0.986 227 V HN 0.633 nan 8.190 nan 0.000 0.462 228 Y N 0.429 120.412 120.300 -0.529 0.000 2.477 228 Y HA 0.439 4.989 4.550 -0.000 0.000 0.347 228 Y C 0.659 176.552 175.900 -0.012 0.000 0.981 228 Y CA -0.886 57.002 58.100 -0.354 0.000 1.033 228 Y CB 1.898 39.950 38.460 -0.680 0.000 1.245 228 Y HN 0.532 nan 8.280 nan 0.000 0.455 229 T N 2.884 117.599 114.554 0.267 0.000 2.817 229 T HA 0.045 4.395 4.350 0.000 0.000 0.295 229 T C 0.070 175.085 174.700 0.525 0.000 0.958 229 T CA -0.378 61.924 62.100 0.336 0.000 1.157 229 T CB 0.045 69.024 68.868 0.185 0.000 0.898 229 T HN 0.369 nan 8.240 nan 0.000 0.536 230 K N 4.004 124.734 120.400 0.549 0.000 2.228 230 K HA 0.161 4.481 4.320 0.000 0.000 0.284 230 K C 1.038 177.887 176.600 0.414 0.000 1.088 230 K CA -0.312 56.209 56.287 0.389 0.000 0.941 230 K CB -0.025 32.584 32.500 0.181 0.000 1.158 230 K HN 0.383 nan 8.250 nan 0.000 0.438 231 V N 4.622 124.754 119.914 0.363 0.000 2.594 231 V HA -0.268 3.852 4.120 0.000 0.000 0.253 231 V C 1.673 177.979 176.094 0.353 0.000 1.069 231 V CA 1.485 64.015 62.300 0.383 0.000 1.082 231 V CB -0.861 31.111 31.823 0.247 0.000 0.680 231 V HN 0.783 nan 8.190 nan 0.000 0.469 232 Y N 2.404 122.761 120.300 0.095 0.000 2.151 232 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 232 Y C 2.293 178.185 175.900 -0.014 0.000 1.166 232 Y CA 2.112 60.220 58.100 0.014 0.000 1.163 232 Y CB -0.396 38.022 38.460 -0.069 0.000 0.974 232 Y HN 0.353 nan 8.280 nan 0.000 0.511 233 N N -0.915 117.709 118.700 -0.127 0.000 2.520 233 N HA -0.163 4.578 4.740 0.000 0.000 0.185 233 N C 0.460 175.626 175.510 -0.573 0.000 1.068 233 N CA 1.288 54.073 53.050 -0.442 0.000 0.911 233 N CB -0.442 37.716 38.487 -0.549 0.000 0.961 233 N HN 0.543 nan 8.380 nan 0.000 0.446 234 Y N -1.304 119.010 120.300 0.023 0.000 2.481 234 Y HA 0.267 4.817 4.550 0.000 0.000 0.247 234 Y C 1.828 177.828 175.900 0.167 0.000 1.151 234 Y CA -0.319 57.890 58.100 0.181 0.000 1.238 234 Y CB 0.165 38.800 38.460 0.291 0.000 1.179 234 Y HN -0.205 nan 8.280 nan 0.000 0.524 235 V N 0.412 120.379 119.914 0.087 0.000 2.332 235 V HA -0.339 3.781 4.120 0.000 0.000 0.248 235 V C 2.366 178.464 176.094 0.006 0.000 1.055 235 V CA 2.186 64.500 62.300 0.024 0.000 1.038 235 V CB -0.248 31.526 31.823 -0.081 0.000 0.651 235 V HN 0.252 nan 8.190 nan 0.000 0.450 236 K N -1.103 119.298 120.400 0.002 0.000 2.031 236 K HA -0.205 4.115 4.320 0.000 0.000 0.205 236 K C 1.808 178.432 176.600 0.041 0.000 1.049 236 K CA 1.653 57.941 56.287 0.001 0.000 0.939 236 K CB -0.475 32.022 32.500 -0.005 0.000 0.717 236 K HN 0.548 nan 8.250 nan 0.000 0.438 237 W N 1.273 122.571 121.300 -0.003 0.000 2.335 237 W HA -0.189 4.471 4.660 0.000 0.000 0.311 237 W C 1.382 177.895 176.519 -0.010 0.000 1.213 237 W CA 1.752 59.112 57.345 0.025 0.000 1.274 237 W CB -0.372 29.179 29.460 0.152 0.000 1.148 237 W HN 0.045 nan 8.180 nan 0.000 0.498 238 I N 0.652 121.114 120.570 -0.180 0.000 2.099 238 I HA -0.363 3.807 4.170 0.000 0.000 0.239 238 I C 2.574 178.405 176.117 -0.475 0.000 1.066 238 I CA 2.176 63.215 61.300 -0.436 0.000 1.324 238 I CB -0.821 37.108 38.000 -0.118 0.000 1.037 238 I HN -0.062 nan 8.210 nan 0.000 0.401 239 K N 1.122 121.349 120.400 -0.290 0.000 2.147 239 K HA -0.170 4.150 4.320 0.000 0.000 0.205 239 K C 1.755 178.170 176.600 -0.308 0.000 1.049 239 K CA 1.656 57.774 56.287 -0.281 0.000 0.936 239 K CB -0.108 32.291 32.500 -0.168 0.000 0.722 239 K HN 0.392 nan 8.250 nan 0.000 0.446 240 N N -0.855 117.675 118.700 -0.283 0.000 2.142 240 N HA -0.103 4.637 4.740 0.000 0.000 0.186 240 N C 1.376 176.685 175.510 -0.334 0.000 1.023 240 N CA 1.513 54.417 53.050 -0.244 0.000 0.852 240 N CB 0.024 38.416 38.487 -0.160 0.000 0.998 240 N HN 0.163 nan 8.380 nan 0.000 0.424 241 T N 1.452 115.681 114.554 -0.541 0.000 2.777 241 T HA -0.014 4.336 4.350 0.000 0.000 0.266 241 T C 1.990 176.324 174.700 -0.611 0.000 1.040 241 T CA 0.692 62.442 62.100 -0.583 0.000 1.141 241 T CB -0.113 68.197 68.868 -0.931 0.000 0.868 241 T HN 0.171 nan 8.240 nan 0.000 0.444 242 I N 1.340 121.401 120.570 -0.848 0.000 2.179 242 I HA -0.173 3.997 4.170 0.000 0.000 0.242 242 I C 2.946 178.792 176.117 -0.452 0.000 1.088 242 I CA 1.134 61.794 61.300 -1.066 0.000 1.357 242 I CB -0.494 36.828 38.000 -1.129 0.000 1.051 242 I HN 0.192 nan 8.210 nan 0.000 0.409 243 A N 0.760 123.387 122.820 -0.321 0.000 1.902 243 A HA -0.137 4.183 4.320 0.000 0.000 0.217 243 A C 2.432 179.953 177.584 -0.104 0.000 1.181 243 A CA 1.764 53.702 52.037 -0.166 0.000 0.623 243 A CB -0.762 18.153 19.000 -0.142 0.000 0.818 243 A HN 0.440 nan 8.150 nan 0.000 0.443 244 A N -0.977 121.767 122.820 -0.127 0.000 2.209 244 A HA -0.004 4.316 4.320 0.000 0.000 0.212 244 A C 1.180 178.764 177.584 0.000 0.000 1.158 244 A CA 1.007 53.007 52.037 -0.061 0.000 0.742 244 A CB -0.256 18.700 19.000 -0.073 0.000 0.790 244 A HN 0.525 nan 8.150 nan 0.000 0.472 245 N N -0.319 118.405 118.700 0.039 0.000 2.451 245 N HA 0.168 4.908 4.740 0.000 0.000 0.271 245 N C -0.768 174.896 175.510 0.257 0.000 1.410 245 N CA 0.081 53.241 53.050 0.183 0.000 0.884 245 N CB 0.965 39.670 38.487 0.362 0.000 1.332 245 N HN 0.194 nan 8.380 nan 0.000 0.498 246 S N 0.000 115.790 115.700 0.150 0.000 2.498 246 S HA 0.000 4.470 4.470 0.000 0.000 0.327 246 S CA 0.000 58.294 58.200 0.156 0.000 1.107 246 S CB 0.000 63.269 63.200 0.114 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517