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 2iq9_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.803 40.800 0.004 0.000 0.688 2 V N 1.687 121.600 119.914 -0.001 0.000 2.408 2 V HA 0.281 3.777 4.120 -1.039 0.000 0.267 2 V C 0.131 176.229 176.094 0.005 0.000 1.047 2 V CA -0.535 61.771 62.300 0.009 0.000 0.937 2 V CB 0.693 32.538 31.823 0.036 0.000 0.999 2 V HN 0.437 nan 8.190 nan 0.000 0.472 3 L N 7.098 128.332 121.223 0.018 0.000 2.331 3 L HA 0.492 4.209 4.340 -1.039 0.000 0.278 3 L C -0.040 176.852 176.870 0.037 0.000 1.106 3 L CA 0.373 55.231 54.840 0.029 0.000 0.824 3 L CB 0.999 43.076 42.059 0.031 0.000 1.142 3 L HN 0.505 nan 8.230 nan 0.000 0.443 4 M N 4.793 124.419 119.600 0.045 0.000 2.023 4 M HA 0.293 4.149 4.480 -1.039 0.000 0.325 4 M C -0.463 175.883 176.300 0.076 0.000 0.963 4 M CA -0.206 55.124 55.300 0.050 0.000 0.928 4 M CB 0.588 33.204 32.600 0.027 0.000 1.429 4 M HN 0.519 nan 8.290 nan 0.000 0.404 5 T N 3.318 117.919 114.554 0.079 0.000 2.728 5 T HA 0.387 4.114 4.350 -1.039 0.000 0.296 5 T C 0.331 175.094 174.700 0.106 0.000 0.940 5 T CA -0.358 61.792 62.100 0.083 0.000 1.013 5 T CB 0.911 69.819 68.868 0.067 0.000 0.912 5 T HN 0.479 nan 8.240 nan 0.000 0.484 6 Q N 1.928 121.796 119.800 0.115 0.000 2.235 6 Q HA 0.519 4.236 4.340 -1.039 0.000 0.250 6 Q C -0.444 175.625 176.000 0.116 0.000 0.909 6 Q CA -0.497 55.396 55.803 0.149 0.000 0.910 6 Q CB 1.277 30.117 28.738 0.170 0.000 1.223 6 Q HN 0.534 nan 8.270 nan 0.000 0.432 7 T N 3.717 118.346 114.554 0.126 0.000 2.937 7 T HA 0.408 4.134 4.350 -1.039 0.000 0.297 7 T C -2.486 172.260 174.700 0.076 0.000 0.991 7 T CA -1.154 60.997 62.100 0.084 0.000 0.990 7 T CB 1.544 70.453 68.868 0.069 0.000 0.991 7 T HN 0.423 nan 8.240 nan 0.000 0.440 8 P HA 0.451 nan 4.420 nan 0.000 0.293 8 P C 0.325 177.653 177.300 0.046 0.000 1.304 8 P CA -0.678 62.446 63.100 0.039 0.000 0.767 8 P CB 1.407 33.121 31.700 0.023 0.000 1.247 9 L N -1.619 119.620 121.223 0.026 0.000 2.477 9 L HA 0.169 3.886 4.340 -1.039 0.000 0.220 9 L C 1.263 178.138 176.870 0.008 0.000 1.106 9 L CA 0.764 55.614 54.840 0.017 0.000 0.851 9 L CB 0.043 42.102 42.059 0.000 0.000 0.994 9 L HN 0.304 nan 8.230 nan 0.000 0.462 10 S N 0.518 116.220 115.700 0.004 0.000 2.647 10 S HA 0.460 4.307 4.470 -1.039 0.000 0.300 10 S C -0.880 173.736 174.600 0.026 0.000 1.129 10 S CA -0.471 57.735 58.200 0.010 0.000 1.029 10 S CB 1.244 64.427 63.200 -0.027 0.000 1.007 10 S HN 0.069 nan 8.310 nan 0.000 0.484 11 L N 7.050 128.301 121.223 0.047 0.000 2.313 11 L HA 0.510 4.227 4.340 -1.039 0.000 0.273 11 L C -2.521 174.390 176.870 0.068 0.000 1.028 11 L CA -2.281 52.585 54.840 0.043 0.000 0.871 11 L CB 1.724 43.796 42.059 0.023 0.000 1.242 11 L HN 0.438 nan 8.230 nan 0.000 0.434 12 P HA 0.144 nan 4.420 nan 0.000 0.282 12 P C -0.666 176.683 177.300 0.082 0.000 1.274 12 P CA -0.047 63.127 63.100 0.123 0.000 0.770 12 P CB 1.259 33.064 31.700 0.175 0.000 0.867 13 V N 0.756 120.712 119.914 0.070 0.000 3.046 13 V HA 0.733 4.229 4.120 -1.039 0.000 0.316 13 V C -0.267 175.844 176.094 0.028 0.000 1.104 13 V CA -0.858 61.463 62.300 0.035 0.000 1.006 13 V CB 2.129 33.958 31.823 0.010 0.000 1.058 13 V HN 0.305 nan 8.190 nan 0.000 0.440 14 S N 2.372 118.077 115.700 0.008 0.000 2.525 14 S HA 0.657 4.503 4.470 -1.039 0.000 0.290 14 S C -0.167 174.428 174.600 -0.009 0.000 1.152 14 S CA -0.645 57.553 58.200 -0.003 0.000 1.072 14 S CB 1.183 64.377 63.200 -0.010 0.000 1.027 14 S HN 0.740 nan 8.310 nan 0.000 0.500 15 L N 2.374 123.591 121.223 -0.009 0.000 2.578 15 L HA 0.190 3.907 4.340 -1.039 0.000 0.279 15 L C 1.577 178.434 176.870 -0.022 0.000 1.227 15 L CA 0.786 55.618 54.840 -0.013 0.000 0.900 15 L CB -0.427 41.627 42.059 -0.009 0.000 1.144 15 L HN 1.117 nan 8.230 nan 0.000 0.496 16 G N 1.694 110.475 108.800 -0.032 0.000 2.258 16 G HA2 -0.222 3.114 3.960 -1.039 0.000 0.233 16 G HA3 -0.222 3.114 3.960 -1.039 0.000 0.233 16 G C 0.157 175.029 174.900 -0.046 0.000 1.006 16 G CA -0.145 44.932 45.100 -0.038 0.000 0.620 16 G HN 0.604 nan 8.290 nan 0.000 0.511 17 D N 0.831 121.205 120.400 -0.043 0.000 2.360 17 D HA 0.407 4.424 4.640 -1.039 0.000 0.242 17 D C 0.625 176.883 176.300 -0.070 0.000 1.184 17 D CA 0.063 54.035 54.000 -0.047 0.000 0.930 17 D CB 0.466 41.245 40.800 -0.034 0.000 1.161 17 D HN 0.305 nan 8.370 nan 0.000 0.447 18 Q N 0.208 119.966 119.800 -0.070 0.000 2.267 18 Q HA 0.491 4.207 4.340 -1.039 0.000 0.255 18 Q C -1.489 174.455 176.000 -0.093 0.000 0.923 18 Q CA -0.505 55.243 55.803 -0.090 0.000 0.925 18 Q CB 1.194 29.887 28.738 -0.075 0.000 1.195 18 Q HN 0.451 nan 8.270 nan 0.000 0.417 19 A N 3.151 125.893 122.820 -0.130 0.000 2.356 19 A HA 0.664 4.360 4.320 -1.039 0.000 0.310 19 A C -1.053 176.433 177.584 -0.164 0.000 1.075 19 A CA -0.524 51.431 52.037 -0.137 0.000 0.746 19 A CB 1.505 20.408 19.000 -0.162 0.000 1.221 19 A HN 0.660 nan 8.150 nan 0.000 0.443 20 S N 1.492 117.114 115.700 -0.129 0.000 2.500 20 S HA 0.700 4.547 4.470 -1.039 0.000 0.301 20 S C -0.679 173.853 174.600 -0.113 0.000 1.092 20 S CA -0.305 57.816 58.200 -0.131 0.000 1.030 20 S CB 1.036 64.188 63.200 -0.080 0.000 1.031 20 S HN 0.559 nan 8.310 nan 0.000 0.483 21 I N 1.923 122.404 120.570 -0.149 0.000 2.447 21 I HA 0.352 3.899 4.170 -1.039 0.000 0.287 21 I C -0.031 176.153 176.117 0.112 0.000 1.023 21 I CA -0.415 60.854 61.300 -0.051 0.000 1.083 21 I CB 1.987 39.917 38.000 -0.117 0.000 1.245 21 I HN 0.484 nan 8.210 nan 0.000 0.434 22 S N 5.158 120.968 115.700 0.183 0.000 2.499 22 S HA 0.410 4.256 4.470 -1.039 0.000 0.279 22 S C -0.760 174.052 174.600 0.353 0.000 1.219 22 S CA -0.366 57.981 58.200 0.244 0.000 1.062 22 S CB 0.853 64.136 63.200 0.138 0.000 0.978 22 S HN 0.749 nan 8.310 nan 0.000 0.489 23 c N 6.611 125.461 118.600 0.416 0.000 2.346 23 c HA 0.696 4.643 4.570 -1.039 0.000 0.326 23 c C -0.688 173.571 174.090 0.281 0.000 1.224 23 c CA -0.673 55.838 56.329 0.303 0.000 1.408 23 c CB -0.264 42.335 42.510 0.149 0.000 2.089 23 c HN 1.033 nan 8.230 nan 0.000 0.456 24 R N 3.819 124.427 120.500 0.180 0.000 2.480 24 R HA 0.610 4.327 4.340 -1.039 0.000 0.306 24 R C -0.252 176.123 176.300 0.124 0.000 0.958 24 R CA -0.116 56.062 56.100 0.131 0.000 0.861 24 R CB 2.069 32.409 30.300 0.067 0.000 1.171 24 R HN 0.852 nan 8.270 nan 0.000 0.445 25 S N 0.198 115.985 115.700 0.144 0.000 2.578 25 S HA 0.144 3.991 4.470 -1.039 0.000 0.283 25 S C 1.015 175.657 174.600 0.071 0.000 1.195 25 S CA -0.703 57.566 58.200 0.116 0.000 1.050 25 S CB 1.831 65.133 63.200 0.171 0.000 1.012 25 S HN 0.663 nan 8.310 nan 0.000 0.511 26 S N 0.861 116.592 115.700 0.051 0.000 2.489 26 S HA -0.018 3.828 4.470 -1.039 0.000 0.228 26 S C 1.325 175.939 174.600 0.023 0.000 0.995 26 S CA 0.662 58.880 58.200 0.030 0.000 0.934 26 S CB -0.591 62.621 63.200 0.020 0.000 0.771 26 S HN 1.068 nan 8.310 nan 0.000 0.522 27 S N 1.710 117.471 115.700 0.101 0.000 2.918 27 S HA 0.075 3.921 4.470 -1.039 0.000 0.264 27 S C 1.319 175.956 174.600 0.061 0.000 1.078 27 S CA 0.075 58.321 58.200 0.076 0.000 0.918 27 S CB -1.296 61.944 63.200 0.067 0.000 0.882 27 S HN 0.718 nan 8.310 nan 0.000 0.466 28 N N 1.615 120.359 118.700 0.073 0.000 2.571 28 N HA 0.232 4.349 4.740 -1.039 0.000 0.189 28 N C 1.384 176.917 175.510 0.038 0.000 1.154 28 N CA 0.744 53.832 53.050 0.062 0.000 0.907 28 N CB -0.068 38.471 38.487 0.088 0.000 0.977 28 N HN 0.703 nan 8.380 nan 0.000 0.449 29 G N 0.134 108.950 108.800 0.026 0.000 2.259 29 G HA2 -0.230 3.107 3.960 -1.039 0.000 0.217 29 G HA3 -0.230 3.107 3.960 -1.039 0.000 0.217 29 G C -0.348 174.526 174.900 -0.042 0.000 1.001 29 G CA -0.374 44.726 45.100 0.001 0.000 0.627 29 G HN 0.396 nan 8.290 nan 0.000 0.501 30 N N 1.107 119.744 118.700 -0.105 0.000 2.524 30 N HA 0.541 4.658 4.740 -1.039 0.000 0.283 30 N C -0.491 174.833 175.510 -0.310 0.000 1.142 30 N CA 0.349 53.228 53.050 -0.285 0.000 0.984 30 N CB 1.229 39.358 38.487 -0.596 0.000 1.155 30 N HN 0.133 nan 8.380 nan 0.000 0.467 31 T N 2.050 116.430 114.554 -0.291 0.000 2.853 31 T HA 0.228 3.955 4.350 -1.039 0.000 0.317 31 T C -0.128 174.415 174.700 -0.260 0.000 1.059 31 T CA -0.288 61.705 62.100 -0.179 0.000 0.954 31 T CB -0.380 68.475 68.868 -0.021 0.000 0.994 31 T HN 0.275 nan 8.240 nan 0.000 0.479 32 Y N 3.404 123.630 120.300 -0.122 0.000 2.735 32 Y HA 0.278 4.205 4.550 -1.039 0.000 0.354 32 Y C 0.441 176.212 175.900 -0.216 0.000 1.288 32 Y CA -0.772 57.255 58.100 -0.121 0.000 1.836 32 Y CB 0.098 38.480 38.460 -0.129 0.000 1.920 32 Y HN 0.354 nan 8.280 nan 0.000 0.438 33 L N 2.699 123.815 121.223 -0.177 0.000 2.272 33 L HA 0.496 4.213 4.340 -1.039 0.000 0.289 33 L C -0.598 176.154 176.870 -0.198 0.000 1.032 33 L CA -0.201 54.409 54.840 -0.384 0.000 0.810 33 L CB 1.214 42.752 42.059 -0.868 0.000 1.205 33 L HN 0.480 nan 8.230 nan 0.000 0.422 34 E N 3.681 123.797 120.200 -0.141 0.000 2.336 34 E HA 0.460 4.186 4.350 -1.039 0.000 0.267 34 E C -1.868 174.617 176.600 -0.192 0.000 0.906 34 E CA -0.376 56.001 56.400 -0.038 0.000 0.781 34 E CB 2.045 31.836 29.700 0.150 0.000 1.261 34 E HN 0.502 nan 8.360 nan 0.000 0.436 35 W N 1.116 122.348 121.300 -0.114 0.000 2.739 35 W HA 0.454 4.490 4.660 -1.040 0.000 0.331 35 W C -1.151 175.220 176.519 -0.247 0.000 1.049 35 W CA -0.416 56.929 57.345 0.001 0.000 1.234 35 W CB 1.106 30.603 29.460 0.062 0.000 1.404 35 W HN 0.424 nan 8.180 nan 0.000 0.477 36 Y N 3.176 123.756 120.300 0.467 0.000 2.485 36 Y HA 0.636 4.563 4.550 -1.039 0.000 0.345 36 Y C -0.510 175.536 175.900 0.244 0.000 0.998 36 Y CA -1.338 56.932 58.100 0.284 0.000 1.059 36 Y CB 1.806 40.398 38.460 0.220 0.000 1.234 36 Y HN 0.181 nan 8.280 nan 0.000 0.461 37 L N 3.203 124.519 121.223 0.154 0.000 2.356 37 L HA 0.540 4.256 4.340 -1.039 0.000 0.277 37 L C -1.043 175.793 176.870 -0.057 0.000 0.996 37 L CA -0.564 54.157 54.840 -0.200 0.000 0.822 37 L CB 1.872 43.666 42.059 -0.441 0.000 1.256 37 L HN 0.730 nan 8.230 nan 0.000 0.413 38 Q N 4.400 124.173 119.800 -0.045 0.000 2.348 38 Q HA 0.421 4.138 4.340 -1.039 0.000 0.265 38 Q C -1.144 174.837 176.000 -0.031 0.000 0.998 38 Q CA -0.608 55.199 55.803 0.007 0.000 0.831 38 Q CB 1.121 29.918 28.738 0.098 0.000 1.251 38 Q HN 0.633 nan 8.270 nan 0.000 0.456 39 K N 4.345 124.730 120.400 -0.025 0.000 2.144 39 K HA 0.355 4.051 4.320 -1.039 0.000 0.270 39 K C -2.405 174.199 176.600 0.006 0.000 1.005 39 K CA -1.868 54.413 56.287 -0.009 0.000 0.932 39 K CB 0.721 33.221 32.500 0.000 0.000 1.021 39 K HN 0.469 nan 8.250 nan 0.000 0.462 40 P HA -0.113 nan 4.420 nan 0.000 0.260 40 P C 0.432 177.740 177.300 0.013 0.000 1.172 40 P CA 1.020 64.132 63.100 0.021 0.000 0.760 40 P CB 0.253 31.969 31.700 0.027 0.000 0.773 41 G N 1.665 110.471 108.800 0.010 0.000 2.168 41 G HA2 -0.256 3.080 3.960 -1.039 0.000 0.257 41 G HA3 -0.256 3.080 3.960 -1.039 0.000 0.257 41 G C -0.018 174.881 174.900 -0.002 0.000 0.997 41 G CA -0.100 45.002 45.100 0.004 0.000 0.708 41 G HN 0.598 nan 8.290 nan 0.000 0.520 42 Q N -0.529 119.268 119.800 -0.005 0.000 2.445 42 Q HA 0.643 4.360 4.340 -1.039 0.000 0.281 42 Q C -0.234 175.752 176.000 -0.024 0.000 1.101 42 Q CA -0.704 55.093 55.803 -0.010 0.000 0.833 42 Q CB 1.752 30.488 28.738 -0.003 0.000 1.416 42 Q HN 0.213 nan 8.270 nan 0.000 0.451 43 S N 1.884 117.566 115.700 -0.031 0.000 2.592 43 S HA 0.310 4.157 4.470 -1.039 0.000 0.271 43 S C -2.275 172.299 174.600 -0.045 0.000 1.326 43 S CA -0.941 57.225 58.200 -0.056 0.000 1.024 43 S CB 0.267 63.432 63.200 -0.059 0.000 0.921 43 S HN 0.332 nan 8.310 nan 0.000 0.527 44 P HA 0.117 nan 4.420 nan 0.000 0.267 44 P C -0.548 176.783 177.300 0.051 0.000 1.201 44 P CA 0.020 63.109 63.100 -0.019 0.000 0.775 44 P CB 0.416 32.035 31.700 -0.134 0.000 0.854 45 K N 1.529 122.003 120.400 0.123 0.000 2.318 45 K HA 0.419 4.116 4.320 -1.039 0.000 0.249 45 K C -0.724 175.958 176.600 0.136 0.000 0.942 45 K CA -1.147 55.205 56.287 0.108 0.000 0.808 45 K CB 1.663 34.192 32.500 0.048 0.000 1.189 45 K HN 0.283 nan 8.250 nan 0.000 0.428 46 L N 3.392 124.615 121.223 0.001 0.000 2.360 46 L HA 0.131 3.848 4.340 -1.039 0.000 0.276 46 L C 0.584 177.392 176.870 -0.103 0.000 1.121 46 L CA 0.544 55.230 54.840 -0.257 0.000 0.845 46 L CB 0.035 41.818 42.059 -0.461 0.000 1.143 46 L HN 0.677 nan 8.230 nan 0.000 0.452 47 L N 5.118 126.258 121.223 -0.139 0.000 2.349 47 L HA 0.346 4.062 4.340 -1.039 0.000 0.200 47 L C 0.128 177.015 176.870 0.028 0.000 1.064 47 L CA 0.219 55.014 54.840 -0.075 0.000 0.821 47 L CB 0.129 42.077 42.059 -0.185 0.000 1.027 47 L HN 0.451 nan 8.230 nan 0.000 0.476 48 I N -0.706 119.887 120.570 0.038 0.000 2.569 48 I HA 0.250 3.797 4.170 -1.039 0.000 0.290 48 I C -1.181 175.001 176.117 0.109 0.000 1.088 48 I CA -0.747 60.602 61.300 0.082 0.000 1.047 48 I CB 2.278 40.368 38.000 0.151 0.000 1.237 48 I HN -0.039 nan 8.210 nan 0.000 0.421 49 Y N 2.753 123.085 120.300 0.053 0.000 2.630 49 Y HA 0.581 4.507 4.550 -1.039 0.000 0.337 49 Y C -0.089 175.834 175.900 0.038 0.000 1.051 49 Y CA -1.884 56.236 58.100 0.034 0.000 1.121 49 Y CB 0.764 39.248 38.460 0.040 0.000 1.299 49 Y HN 0.412 nan 8.280 nan 0.000 0.498 50 K N 2.134 122.643 120.400 0.182 0.000 4.116 50 K HA -0.239 3.457 4.320 -1.039 0.000 0.277 50 K C 0.264 176.843 176.600 -0.035 0.000 0.835 50 K CA 0.928 57.226 56.287 0.019 0.000 0.740 50 K CB -1.363 31.153 32.500 0.028 0.000 1.714 50 K HN 0.853 nan 8.250 nan 0.000 0.433 51 V N -2.611 117.289 119.914 -0.024 0.000 0.516 51 V HA -0.460 3.036 4.120 -1.039 0.000 0.092 51 V C 1.191 177.352 176.094 0.112 0.000 2.243 51 V CA 2.521 64.855 62.300 0.055 0.000 3.573 51 V CB -1.403 30.490 31.823 0.116 0.000 0.862 51 V HN 0.894 nan 8.190 nan 0.000 0.902 52 S N -1.396 114.313 115.700 0.014 0.000 2.893 52 S HA 0.277 4.123 4.470 -1.039 0.000 0.258 52 S C 0.029 174.558 174.600 -0.117 0.000 1.034 52 S CA -0.017 58.177 58.200 -0.011 0.000 1.167 52 S CB 0.058 63.264 63.200 0.011 0.000 1.137 52 S HN 0.688 nan 8.310 nan 0.000 0.650 53 N N 2.684 121.208 118.700 -0.292 0.000 2.406 53 N HA 0.257 4.374 4.740 -1.039 0.000 0.251 53 N C -0.596 174.629 175.510 -0.475 0.000 1.069 53 N CA -0.166 52.564 53.050 -0.533 0.000 0.947 53 N CB 0.996 38.768 38.487 -1.192 0.000 1.111 53 N HN 0.315 nan 8.380 nan 0.000 0.497 54 R N 1.440 121.828 120.500 -0.187 0.000 2.491 54 R HA 0.140 3.857 4.340 -1.039 0.000 0.283 54 R C 0.062 176.424 176.300 0.103 0.000 1.072 54 R CA -0.275 55.811 56.100 -0.022 0.000 1.048 54 R CB 0.517 30.826 30.300 0.017 0.000 0.983 54 R HN 0.396 nan 8.270 nan 0.000 0.450 55 F N 1.249 121.245 119.950 0.076 0.000 2.406 55 F HA 0.115 4.019 4.527 -1.039 0.000 0.327 55 F C 0.619 176.476 175.800 0.097 0.000 1.153 55 F CA -0.102 58.010 58.000 0.186 0.000 1.218 55 F CB 1.142 40.235 39.000 0.154 0.000 1.215 55 F HN 0.332 nan 8.300 nan 0.000 0.570 56 S N 2.117 117.271 115.700 -0.909 0.000 2.552 56 S HA 0.362 4.208 4.470 -1.039 0.000 0.289 56 S C 0.922 175.296 174.600 -0.375 0.000 1.304 56 S CA 0.855 58.710 58.200 -0.576 0.000 1.063 56 S CB -0.262 62.558 63.200 -0.633 0.000 0.848 56 S HN 1.487 nan 8.310 nan 0.000 0.499 57 G N 2.741 111.443 108.800 -0.164 0.000 2.184 57 G HA2 -0.232 3.104 3.960 -1.039 0.000 0.264 57 G HA3 -0.232 3.104 3.960 -1.039 0.000 0.264 57 G C 0.124 175.020 174.900 -0.006 0.000 0.975 57 G CA 0.196 45.255 45.100 -0.069 0.000 0.642 57 G HN 0.876 nan 8.290 nan 0.000 0.536 58 V N 3.203 123.120 119.914 0.006 0.000 2.488 58 V HA 0.432 3.928 4.120 -1.039 0.000 0.277 58 V C -0.914 175.233 176.094 0.089 0.000 1.046 58 V CA -1.123 61.201 62.300 0.041 0.000 0.986 58 V CB 1.223 33.058 31.823 0.019 0.000 0.989 58 V HN 0.246 nan 8.190 nan 0.000 0.475 59 P HA 0.166 nan 4.420 nan 0.000 0.274 59 P C 0.030 177.445 177.300 0.191 0.000 1.246 59 P CA -0.327 62.870 63.100 0.162 0.000 0.795 59 P CB 0.608 32.411 31.700 0.172 0.000 1.006 60 D N 0.557 121.018 120.400 0.101 0.000 2.336 60 D HA -0.099 3.917 4.640 -1.039 0.000 0.229 60 D C 1.270 177.591 176.300 0.036 0.000 1.061 60 D CA 0.321 54.363 54.000 0.070 0.000 0.875 60 D CB -0.419 40.400 40.800 0.031 0.000 0.904 60 D HN 0.449 nan 8.370 nan 0.000 0.525 61 R N -0.599 119.907 120.500 0.009 0.000 2.235 61 R HA 0.049 3.766 4.340 -1.039 0.000 0.213 61 R C -0.030 176.119 176.300 -0.251 0.000 1.059 61 R CA 0.213 56.227 56.100 -0.143 0.000 0.997 61 R CB -0.551 29.614 30.300 -0.225 0.000 0.884 61 R HN 0.012 nan 8.270 nan 0.000 0.462 62 F N 2.018 121.945 119.950 -0.038 0.000 2.404 62 F HA 0.316 4.219 4.527 -1.040 0.000 0.345 62 F C 0.310 176.065 175.800 -0.075 0.000 1.110 62 F CA -0.394 57.567 58.000 -0.066 0.000 1.130 62 F CB 1.708 40.690 39.000 -0.029 0.000 1.129 62 F HN 0.064 nan 8.300 nan 0.000 0.500 63 S N 1.249 116.979 115.700 0.050 0.000 2.540 63 S HA 0.874 4.721 4.470 -1.039 0.000 0.275 63 S C -0.671 173.897 174.600 -0.053 0.000 1.123 63 S CA -0.912 57.290 58.200 0.003 0.000 0.907 63 S CB 1.651 64.841 63.200 -0.017 0.000 1.081 63 S HN 0.919 nan 8.310 nan 0.000 0.476 64 G N 0.668 109.457 108.800 -0.018 0.000 2.452 64 G HA2 0.717 4.053 3.960 -1.039 0.000 0.324 64 G HA3 0.717 4.053 3.960 -1.039 0.000 0.324 64 G C -0.511 174.445 174.900 0.094 0.000 1.214 64 G CA -0.470 44.641 45.100 0.017 0.000 0.947 64 G HN 1.443 nan 8.290 nan 0.000 0.478 65 S N 0.011 115.806 115.700 0.159 0.000 2.720 65 S HA 0.977 4.824 4.470 -1.039 0.000 0.287 65 S C 0.144 174.904 174.600 0.266 0.000 1.168 65 S CA 0.163 58.458 58.200 0.158 0.000 0.832 65 S CB 1.692 64.941 63.200 0.081 0.000 1.166 65 S HN 2.575 nan 8.310 nan 0.000 0.493 66 G N -0.077 108.830 108.800 0.178 0.000 2.362 66 G HA2 0.448 3.784 3.960 -1.039 0.000 0.517 66 G HA3 0.448 3.784 3.960 -1.039 0.000 0.517 66 G C -0.659 174.285 174.900 0.075 0.000 1.256 66 G CA 0.113 45.273 45.100 0.099 0.000 1.027 66 G HN 2.465 nan 8.290 nan 0.000 0.491 67 S N -1.658 113.924 115.700 -0.195 0.000 2.583 67 S HA 0.763 4.610 4.470 -1.039 0.000 0.294 67 S C 0.907 175.312 174.600 -0.324 0.000 1.121 67 S CA 0.752 58.889 58.200 -0.105 0.000 0.910 67 S CB 1.191 64.356 63.200 -0.058 0.000 1.102 67 S HN 3.139 nan 8.310 nan 0.000 0.451 68 G N 2.897 111.635 108.800 -0.103 0.000 3.031 68 G HA2 -0.347 2.990 3.960 -1.039 0.000 0.289 68 G HA3 -0.347 2.990 3.960 -1.039 0.000 0.289 68 G C 0.989 175.832 174.900 -0.096 0.000 1.393 68 G CA 1.210 46.272 45.100 -0.064 0.000 1.010 68 G HN 2.247 nan 8.290 nan 0.000 0.579 69 T N -1.908 112.499 114.554 -0.246 0.000 2.990 69 T HA 0.427 4.153 4.350 -1.039 0.000 0.250 69 T C 0.113 174.559 174.700 -0.423 0.000 1.041 69 T CA 1.217 63.218 62.100 -0.166 0.000 1.010 69 T CB 0.537 69.376 68.868 -0.050 0.000 1.003 69 T HN 0.409 nan 8.240 nan 0.000 0.499 70 D N 1.063 121.005 120.400 -0.762 0.000 2.344 70 D HA 0.619 4.636 4.640 -1.039 0.000 0.239 70 D C -1.246 174.593 176.300 -0.768 0.000 1.064 70 D CA -0.374 53.311 54.000 -0.526 0.000 0.829 70 D CB 1.161 41.810 40.800 -0.251 0.000 1.129 70 D HN 0.229 nan 8.370 nan 0.000 0.506 71 F N 0.122 120.149 119.950 0.129 0.000 2.599 71 F HA 0.545 4.448 4.527 -1.039 0.000 0.311 71 F C 0.273 176.259 175.800 0.311 0.000 1.076 71 F CA -0.673 57.456 58.000 0.214 0.000 0.937 71 F CB 2.377 41.513 39.000 0.227 0.000 1.282 71 F HN -0.096 nan 8.300 nan 0.000 0.460 72 T N 3.067 117.914 114.554 0.489 0.000 2.971 72 T HA 0.505 4.231 4.350 -1.039 0.000 0.304 72 T C -1.638 173.077 174.700 0.025 0.000 1.038 72 T CA -0.454 61.799 62.100 0.255 0.000 1.007 72 T CB 1.755 70.683 68.868 0.100 0.000 1.055 72 T HN 0.462 nan 8.240 nan 0.000 0.451 73 L N 3.385 124.333 121.223 -0.459 0.000 2.309 73 L HA 0.671 4.388 4.340 -1.039 0.000 0.282 73 L C -0.680 175.921 176.870 -0.448 0.000 1.036 73 L CA -0.057 54.281 54.840 -0.837 0.000 0.806 73 L CB 0.566 41.560 42.059 -1.776 0.000 1.220 73 L HN 0.483 nan 8.230 nan 0.000 0.429 74 K N 6.314 126.533 120.400 -0.302 0.000 2.378 74 K HA 0.557 4.253 4.320 -1.039 0.000 0.252 74 K C -1.389 175.066 176.600 -0.242 0.000 0.931 74 K CA -0.594 55.558 56.287 -0.225 0.000 0.794 74 K CB 2.302 34.715 32.500 -0.145 0.000 1.181 74 K HN 0.547 nan 8.250 nan 0.000 0.425 75 I N 2.169 122.562 120.570 -0.295 0.000 2.355 75 I HA 0.029 3.575 4.170 -1.039 0.000 0.288 75 I C 1.428 177.375 176.117 -0.283 0.000 0.999 75 I CA -0.231 60.819 61.300 -0.417 0.000 1.163 75 I CB 1.855 39.557 38.000 -0.497 0.000 1.316 75 I HN 0.741 nan 8.210 nan 0.000 0.454 76 S N 6.172 121.718 115.700 -0.257 0.000 2.345 76 S HA -0.061 3.786 4.470 -1.039 0.000 0.220 76 S C 0.863 175.377 174.600 -0.144 0.000 1.031 76 S CA 0.496 58.598 58.200 -0.163 0.000 0.996 76 S CB -0.075 63.048 63.200 -0.129 0.000 0.882 76 S HN 0.758 nan 8.310 nan 0.000 0.445 77 R N 0.357 120.759 120.500 -0.163 0.000 2.502 77 R HA 0.633 4.349 4.340 -1.039 0.000 0.298 77 R C -1.865 174.345 176.300 -0.150 0.000 1.018 77 R CA -0.767 55.257 56.100 -0.126 0.000 0.899 77 R CB 1.448 31.696 30.300 -0.087 0.000 1.181 77 R HN 0.065 nan 8.270 nan 0.000 0.444 78 V N 3.999 123.838 119.914 -0.126 0.000 2.470 78 V HA 0.085 3.581 4.120 -1.039 0.000 0.276 78 V C 0.509 176.569 176.094 -0.056 0.000 1.040 78 V CA -0.006 62.227 62.300 -0.111 0.000 1.008 78 V CB 0.836 32.614 31.823 -0.076 0.000 0.990 78 V HN 0.732 nan 8.190 nan 0.000 0.477 79 E N 3.129 123.307 120.200 -0.036 0.000 2.292 79 E HA 0.474 4.201 4.350 -1.039 0.000 0.258 79 E C 1.113 177.732 176.600 0.032 0.000 1.115 79 E CA -0.020 56.382 56.400 0.003 0.000 0.929 79 E CB 1.288 31.001 29.700 0.021 0.000 1.161 79 E HN 0.575 nan 8.360 nan 0.000 0.453 80 A N 0.720 123.560 122.820 0.033 0.000 1.968 80 A HA -0.168 3.529 4.320 -1.039 0.000 0.217 80 A C 1.650 179.271 177.584 0.060 0.000 1.169 80 A CA 1.589 53.649 52.037 0.039 0.000 0.638 80 A CB -0.545 18.470 19.000 0.024 0.000 0.812 80 A HN 0.671 nan 8.150 nan 0.000 0.446 81 E N -0.333 119.910 120.200 0.071 0.000 2.478 81 E HA -0.145 3.581 4.350 -1.039 0.000 0.198 81 E C 0.033 176.716 176.600 0.138 0.000 1.046 81 E CA 1.012 57.466 56.400 0.090 0.000 0.870 81 E CB -0.226 29.526 29.700 0.087 0.000 0.818 81 E HN 0.432 nan 8.360 nan 0.000 0.527 82 D N 0.899 121.404 120.400 0.176 0.000 2.339 82 D HA 0.129 4.146 4.640 -1.039 0.000 0.217 82 D C 0.526 177.008 176.300 0.302 0.000 1.050 82 D CA 0.138 54.322 54.000 0.307 0.000 0.856 82 D CB 0.211 41.191 40.800 0.301 0.000 0.922 82 D HN 0.220 nan 8.370 nan 0.000 0.518 83 L N 0.210 121.543 121.223 0.184 0.000 2.452 83 L HA 0.467 4.183 4.340 -1.039 0.000 0.267 83 L C 1.293 178.230 176.870 0.112 0.000 1.188 83 L CA 0.160 55.100 54.840 0.167 0.000 0.821 83 L CB 0.873 42.997 42.059 0.108 0.000 1.102 83 L HN 0.111 nan 8.230 nan 0.000 0.470 84 G N 1.256 110.118 108.800 0.104 0.000 2.320 84 G HA2 0.125 3.462 3.960 -1.039 0.000 0.274 84 G HA3 0.125 3.462 3.960 -1.039 0.000 0.274 84 G C -1.762 173.145 174.900 0.012 0.000 1.324 84 G CA -0.852 44.257 45.100 0.016 0.000 0.957 84 G HN 0.382 nan 8.290 nan 0.000 0.481 85 V N 0.605 120.476 119.914 -0.072 0.000 2.417 85 V HA 0.620 4.117 4.120 -1.039 0.000 0.291 85 V C -0.979 175.010 176.094 -0.176 0.000 1.024 85 V CA -0.604 61.654 62.300 -0.071 0.000 0.861 85 V CB 1.182 32.955 31.823 -0.083 0.000 0.985 85 V HN 0.589 nan 8.190 nan 0.000 0.436 86 Y N 3.862 124.142 120.300 -0.034 0.000 2.331 86 Y HA 0.600 4.527 4.550 -1.039 0.000 0.338 86 Y C -0.391 175.534 175.900 0.043 0.000 0.992 86 Y CA -0.490 57.687 58.100 0.129 0.000 1.121 86 Y CB 1.325 39.916 38.460 0.218 0.000 1.184 86 Y HN 0.532 nan 8.280 nan 0.000 0.469 87 Y N 2.174 122.775 120.300 0.502 0.000 2.377 87 Y HA 0.486 4.412 4.550 -1.040 0.000 0.339 87 Y C 0.429 176.567 175.900 0.397 0.000 1.011 87 Y CA -1.248 57.111 58.100 0.431 0.000 1.093 87 Y CB 1.130 39.825 38.460 0.391 0.000 1.201 87 Y HN 0.742 nan 8.280 nan 0.000 0.455 88 c N 1.882 120.580 118.600 0.163 0.000 2.325 88 c HA 0.857 4.803 4.570 -1.039 0.000 0.370 88 c C -0.747 173.386 174.090 0.072 0.000 1.217 88 c CA -1.122 54.967 56.329 -0.400 0.000 2.254 88 c CB 0.670 42.532 42.510 -1.079 0.000 2.282 88 c HN 0.812 nan 8.230 nan 0.000 0.564 89 F N 1.857 121.627 119.950 -0.299 0.000 2.654 89 F HA 0.533 4.436 4.527 -1.039 0.000 0.314 89 F C -1.367 174.229 175.800 -0.339 0.000 1.116 89 F CA -0.375 57.418 58.000 -0.345 0.000 1.017 89 F CB 1.515 40.316 39.000 -0.332 0.000 1.285 89 F HN 0.870 nan 8.300 nan 0.000 0.448 90 Q N 3.739 122.905 119.800 -1.057 0.000 2.333 90 Q HA 0.629 4.346 4.340 -1.039 0.000 0.268 90 Q C -0.306 174.956 176.000 -1.231 0.000 1.007 90 Q CA -0.515 54.782 55.803 -0.842 0.000 0.810 90 Q CB 1.676 30.137 28.738 -0.462 0.000 1.264 90 Q HN 0.856 nan 8.270 nan 0.000 0.452 91 G N 1.684 109.995 108.800 -0.816 0.000 3.523 91 G HA2 0.096 3.433 3.960 -1.039 0.000 0.270 91 G HA3 0.096 3.433 3.960 -1.039 0.000 0.270 91 G C 0.409 175.058 174.900 -0.418 0.000 1.134 91 G CA -0.065 44.703 45.100 -0.552 0.000 0.825 91 G HN 0.587 nan 8.290 nan 0.000 0.534 92 S N 0.057 115.510 115.700 -0.413 0.000 2.356 92 S HA 0.105 3.952 4.470 -1.039 0.000 0.219 92 S C 0.614 174.902 174.600 -0.520 0.000 1.036 92 S CA 0.338 58.251 58.200 -0.479 0.000 0.965 92 S CB 0.006 62.787 63.200 -0.699 0.000 0.864 92 S HN 0.470 nan 8.310 nan 0.000 0.471 93 H N 0.223 119.213 119.070 -0.134 0.000 2.495 93 H HA 0.446 4.379 4.556 -1.039 0.000 0.348 93 H C -0.730 174.530 175.328 -0.113 0.000 1.113 93 H CA -0.687 55.301 56.048 -0.100 0.000 1.195 93 H CB 0.943 30.661 29.762 -0.073 0.000 1.521 93 H HN -0.025 nan 8.280 nan 0.000 0.509 94 V N 5.544 125.484 119.914 0.043 0.000 2.488 94 V HA 0.101 3.598 4.120 -1.039 0.000 0.277 94 V C -1.472 174.625 176.094 0.006 0.000 1.046 94 V CA -1.130 61.169 62.300 -0.001 0.000 0.986 94 V CB 0.623 32.443 31.823 -0.005 0.000 0.989 94 V HN 0.661 nan 8.190 nan 0.000 0.475 95 P HA 0.266 nan 4.420 nan 0.000 0.275 95 P C -0.535 176.731 177.300 -0.056 0.000 1.227 95 P CA -0.448 62.643 63.100 -0.015 0.000 0.781 95 P CB 0.675 32.377 31.700 0.003 0.000 0.906 96 L N 2.446 123.622 121.223 -0.078 0.000 2.453 96 L HA 0.219 3.935 4.340 -1.039 0.000 0.272 96 L C 0.984 177.753 176.870 -0.167 0.000 1.182 96 L CA 0.347 55.061 54.840 -0.211 0.000 0.858 96 L CB -0.097 41.908 42.059 -0.089 0.000 1.120 96 L HN 0.566 nan 8.230 nan 0.000 0.474 97 T N -0.591 113.739 114.554 -0.374 0.000 2.886 97 T HA 0.619 4.346 4.350 -1.039 0.000 0.292 97 T C -0.632 173.937 174.700 -0.218 0.000 1.012 97 T CA -0.709 61.298 62.100 -0.155 0.000 0.982 97 T CB 1.354 70.178 68.868 -0.074 0.000 1.018 97 T HN 0.133 nan 8.240 nan 0.000 0.451 98 F N 1.086 121.128 119.950 0.154 0.000 2.397 98 F HA 0.658 4.562 4.527 -1.038 0.000 0.331 98 F C 1.456 177.348 175.800 0.153 0.000 1.090 98 F CA -0.412 57.712 58.000 0.207 0.000 1.065 98 F CB 1.100 40.188 39.000 0.147 0.000 1.184 98 F HN 0.987 nan 8.300 nan 0.000 0.499 99 G N 0.337 109.350 108.800 0.355 0.000 2.667 99 G HA2 0.339 3.675 3.960 -1.039 0.000 0.250 99 G HA3 0.339 3.675 3.960 -1.039 0.000 0.250 99 G C 0.770 175.879 174.900 0.349 0.000 1.212 99 G CA -0.085 45.176 45.100 0.268 0.000 0.874 99 G HN 0.919 nan 8.290 nan 0.000 0.561 100 A N -0.475 122.474 122.820 0.215 0.000 2.121 100 A HA 0.476 4.173 4.320 -1.039 0.000 0.218 100 A C 1.543 179.196 177.584 0.115 0.000 1.154 100 A CA 1.686 53.834 52.037 0.185 0.000 0.679 100 A CB -0.822 18.239 19.000 0.102 0.000 0.795 100 A HN 2.604 nan 8.150 nan 0.000 0.458 101 G N -2.863 105.910 108.800 -0.044 0.000 2.674 101 G HA2 0.182 3.518 3.960 -1.039 0.000 0.686 101 G HA3 0.182 3.518 3.960 -1.039 0.000 0.686 101 G C -0.567 174.244 174.900 -0.148 0.000 1.195 101 G CA -0.366 44.449 45.100 -0.474 0.000 0.776 101 G HN 0.592 nan 8.290 nan 0.000 0.654 102 T N 1.988 116.503 114.554 -0.064 0.000 2.815 102 T HA 0.490 4.217 4.350 -1.039 0.000 0.289 102 T C 0.270 175.031 174.700 0.102 0.000 1.000 102 T CA -0.545 61.590 62.100 0.059 0.000 0.958 102 T CB 1.462 70.412 68.868 0.135 0.000 0.944 102 T HN 0.654 nan 8.240 nan 0.000 0.442 103 K N 3.205 123.645 120.400 0.067 0.000 2.316 103 K HA 0.338 4.035 4.320 -1.039 0.000 0.289 103 K C -0.506 176.177 176.600 0.139 0.000 1.070 103 K CA -0.702 55.643 56.287 0.096 0.000 0.928 103 K CB 0.340 32.876 32.500 0.060 0.000 1.039 103 K HN 0.316 nan 8.250 nan 0.000 0.480 104 L N 5.054 126.402 121.223 0.209 0.000 2.312 104 L HA 0.153 3.869 4.340 -1.039 0.000 0.287 104 L C -0.122 176.841 176.870 0.156 0.000 1.091 104 L CA 0.831 55.785 54.840 0.190 0.000 0.846 104 L CB 0.304 42.541 42.059 0.297 0.000 1.219 104 L HN 0.788 nan 8.230 nan 0.000 0.439 105 E N 2.596 122.880 120.200 0.141 0.000 4.092 105 E HA 0.428 4.155 4.350 -1.039 0.000 0.295 105 E C -0.596 176.091 176.600 0.146 0.000 0.821 105 E CA -0.852 55.644 56.400 0.159 0.000 1.543 105 E CB 0.709 30.545 29.700 0.227 0.000 2.143 105 E HN 0.327 nan 8.360 nan 0.000 0.465 106 K N 0.673 121.120 120.400 0.078 0.000 2.270 106 K HA 0.453 4.149 4.320 -1.039 0.000 0.255 106 K C -0.964 175.538 176.600 -0.164 0.000 0.936 106 K CA -0.471 55.843 56.287 0.045 0.000 0.809 106 K CB 1.766 34.292 32.500 0.043 0.000 1.131 106 K HN 0.261 nan 8.250 nan 0.000 0.427 107 R N 0.432 120.655 120.500 -0.462 0.000 2.810 107 R HA 0.683 4.400 4.340 -1.039 0.000 0.266 107 R C -1.357 174.704 176.300 -0.399 0.000 1.061 107 R CA -1.002 54.822 56.100 -0.460 0.000 0.943 107 R CB 0.399 30.373 30.300 -0.543 0.000 1.237 107 R HN 0.490 nan 8.270 nan 0.000 0.459 108 A N 0.806 123.498 122.820 -0.213 0.000 2.445 108 A HA 0.271 3.967 4.320 -1.039 0.000 0.242 108 A C -0.668 176.932 177.584 0.026 0.000 1.075 108 A CA -0.170 51.832 52.037 -0.058 0.000 0.777 108 A CB -0.256 18.730 19.000 -0.023 0.000 1.013 108 A HN 0.666 nan 8.150 nan 0.000 0.493 109 D N 0.347 120.850 120.400 0.171 0.000 2.449 109 D HA 0.430 4.447 4.640 -1.039 0.000 0.236 109 D C 0.094 176.544 176.300 0.250 0.000 1.149 109 D CA 1.558 55.742 54.000 0.307 0.000 0.878 109 D CB 0.768 41.717 40.800 0.248 0.000 1.198 109 D HN 0.761 nan 8.370 nan 0.000 0.446 110 A N 0.999 124.026 122.820 0.345 0.000 2.402 110 A HA 0.676 4.372 4.320 -1.039 0.000 0.291 110 A C -0.524 177.221 177.584 0.269 0.000 1.051 110 A CA -0.689 51.498 52.037 0.251 0.000 0.716 110 A CB 1.317 20.441 19.000 0.207 0.000 1.223 110 A HN 0.548 nan 8.150 nan 0.000 0.425 111 A N 3.859 126.792 122.820 0.188 0.000 2.316 111 A HA 0.815 4.511 4.320 -1.039 0.000 0.284 111 A C -2.394 175.228 177.584 0.063 0.000 1.115 111 A CA -1.526 50.584 52.037 0.122 0.000 0.812 111 A CB -0.148 18.929 19.000 0.128 0.000 1.064 111 A HN 0.584 nan 8.150 nan 0.000 0.489 112 P HA 0.198 nan 4.420 nan 0.000 0.275 112 P C -0.515 176.808 177.300 0.038 0.000 1.227 112 P CA 0.105 63.219 63.100 0.024 0.000 0.781 112 P CB 0.577 32.154 31.700 -0.205 0.000 0.906 113 T N 2.381 116.987 114.554 0.087 0.000 2.727 113 T HA 0.269 3.996 4.350 -1.039 0.000 0.298 113 T C 0.247 174.994 174.700 0.078 0.000 0.942 113 T CA -0.295 61.848 62.100 0.071 0.000 0.997 113 T CB 0.073 68.989 68.868 0.081 0.000 0.917 113 T HN 0.087 nan 8.240 nan 0.000 0.487 114 V N 3.798 123.733 119.914 0.036 0.000 2.407 114 V HA 0.500 3.997 4.120 -1.039 0.000 0.278 114 V C 0.188 176.295 176.094 0.022 0.000 1.037 114 V CA -0.636 61.676 62.300 0.019 0.000 0.900 114 V CB 1.435 33.228 31.823 -0.051 0.000 0.983 114 V HN 0.901 nan 8.190 nan 0.000 0.459 115 S N 5.432 121.170 115.700 0.063 0.000 2.561 115 S HA 0.667 4.513 4.470 -1.039 0.000 0.303 115 S C -0.574 173.911 174.600 -0.192 0.000 1.110 115 S CA -0.386 57.787 58.200 -0.045 0.000 1.034 115 S CB 1.768 65.091 63.200 0.205 0.000 1.010 115 S HN 0.676 nan 8.310 nan 0.000 0.482 116 I N 2.978 123.298 120.570 -0.418 0.000 2.493 116 I HA 0.647 4.194 4.170 -1.039 0.000 0.298 116 I C -1.819 173.901 176.117 -0.661 0.000 0.998 116 I CA -1.127 60.010 61.300 -0.272 0.000 1.137 116 I CB 0.984 39.017 38.000 0.055 0.000 1.310 116 I HN 0.578 nan 8.210 nan 0.000 0.445 117 F N 7.011 126.983 119.950 0.036 0.000 2.579 117 F HA 0.480 4.397 4.527 -1.017 0.000 0.325 117 F C -2.305 173.359 175.800 -0.227 0.000 1.162 117 F CA -1.946 55.984 58.000 -0.117 0.000 0.946 117 F CB 1.415 40.380 39.000 -0.059 0.000 1.211 117 F HN 0.262 nan 8.300 nan 0.000 0.447 118 P HA 0.182 nan 4.420 nan 0.000 0.273 118 P C -2.585 174.568 177.300 -0.246 0.000 1.250 118 P CA -1.241 61.590 63.100 -0.447 0.000 0.793 118 P CB -0.051 31.251 31.700 -0.663 0.000 1.011 119 P HA 0.002 nan 4.420 nan 0.000 0.265 119 P C 0.009 177.180 177.300 -0.215 0.000 1.193 119 P CA 0.352 63.241 63.100 -0.352 0.000 0.765 119 P CB -0.003 31.320 31.700 -0.629 0.000 0.823 120 S N 1.323 116.935 115.700 -0.147 0.000 2.593 120 S HA 0.093 3.940 4.470 -1.039 0.000 0.269 120 S C 1.244 175.797 174.600 -0.077 0.000 1.334 120 S CA -0.174 57.972 58.200 -0.091 0.000 1.015 120 S CB 0.313 63.469 63.200 -0.073 0.000 0.912 120 S HN 0.357 nan 8.310 nan 0.000 0.541 121 S N 1.476 117.150 115.700 -0.043 0.000 2.382 121 S HA -0.131 3.716 4.470 -1.039 0.000 0.228 121 S C 1.665 176.248 174.600 -0.028 0.000 1.027 121 S CA 1.563 59.748 58.200 -0.024 0.000 0.991 121 S CB -0.623 62.571 63.200 -0.009 0.000 0.823 121 S HN 0.839 nan 8.310 nan 0.000 0.469 122 E N 1.492 121.671 120.200 -0.034 0.000 2.058 122 E HA -0.197 3.529 4.350 -1.039 0.000 0.194 122 E C 2.195 178.770 176.600 -0.040 0.000 0.997 122 E CA 1.230 57.611 56.400 -0.032 0.000 0.801 122 E CB -0.236 29.444 29.700 -0.033 0.000 0.746 122 E HN 0.581 nan 8.360 nan 0.000 0.450 123 Q N 0.114 119.879 119.800 -0.058 0.000 2.119 123 Q HA -0.121 3.595 4.340 -1.039 0.000 0.201 123 Q C 2.079 178.041 176.000 -0.063 0.000 0.972 123 Q CA 0.891 56.653 55.803 -0.069 0.000 0.847 123 Q CB 0.019 28.697 28.738 -0.099 0.000 0.903 123 Q HN 0.295 nan 8.270 nan 0.000 0.433 124 L N 0.251 121.436 121.223 -0.062 0.000 2.027 124 L HA -0.151 3.565 4.340 -1.039 0.000 0.206 124 L C 2.732 179.594 176.870 -0.014 0.000 1.074 124 L CA 1.649 56.465 54.840 -0.039 0.000 0.745 124 L CB -0.756 41.290 42.059 -0.021 0.000 0.898 124 L HN 0.410 nan 8.230 nan 0.000 0.433 125 T N -3.302 111.244 114.554 -0.013 0.000 2.918 125 T HA -0.192 3.534 4.350 -1.039 0.000 0.271 125 T C 1.912 176.607 174.700 -0.009 0.000 1.104 125 T CA 1.433 63.529 62.100 -0.006 0.000 1.114 125 T CB -0.424 68.440 68.868 -0.006 0.000 0.855 125 T HN 0.446 nan 8.240 nan 0.000 0.518 126 S N 0.410 116.100 115.700 -0.017 0.000 2.446 126 S HA 0.399 4.245 4.470 -1.039 0.000 0.225 126 S C 1.929 176.521 174.600 -0.013 0.000 1.016 126 S CA 0.721 58.911 58.200 -0.017 0.000 0.943 126 S CB -0.580 62.605 63.200 -0.024 0.000 0.786 126 S HN 1.455 nan 8.310 nan 0.000 0.508 127 G N -0.329 108.464 108.800 -0.013 0.000 2.154 127 G HA2 0.078 3.415 3.960 -1.039 0.000 0.186 127 G HA3 0.078 3.415 3.960 -1.039 0.000 0.186 127 G C 0.252 175.145 174.900 -0.012 0.000 1.000 127 G CA -0.219 44.879 45.100 -0.005 0.000 0.664 127 G HN 1.131 nan 8.290 nan 0.000 0.513 128 G N -1.109 107.672 108.800 -0.032 0.000 2.600 128 G HA2 0.947 4.284 3.960 -1.039 0.000 0.303 128 G HA3 0.947 4.284 3.960 -1.039 0.000 0.303 128 G C -0.523 174.320 174.900 -0.095 0.000 1.253 128 G CA -0.176 44.894 45.100 -0.050 0.000 0.974 128 G HN 1.713 nan 8.290 nan 0.000 0.483 129 A N 0.269 123.010 122.820 -0.131 0.000 2.611 129 A HA 0.676 4.372 4.320 -1.039 0.000 0.282 129 A C -0.460 176.962 177.584 -0.270 0.000 1.114 129 A CA -0.408 51.474 52.037 -0.257 0.000 0.800 129 A CB 0.974 19.813 19.000 -0.269 0.000 1.325 129 A HN 0.761 nan 8.150 nan 0.000 0.411 130 S N 1.034 116.570 115.700 -0.274 0.000 2.437 130 S HA 0.619 4.466 4.470 -1.039 0.000 0.305 130 S C -0.035 174.399 174.600 -0.277 0.000 1.109 130 S CA -0.509 57.541 58.200 -0.251 0.000 1.099 130 S CB 1.431 64.524 63.200 -0.178 0.000 1.004 130 S HN 0.698 nan 8.310 nan 0.000 0.475 131 V N 3.547 123.269 119.914 -0.320 0.000 2.435 131 V HA 0.571 4.068 4.120 -1.039 0.000 0.290 131 V C -0.229 175.790 176.094 -0.125 0.000 1.030 131 V CA -0.717 61.454 62.300 -0.214 0.000 0.881 131 V CB 1.473 33.132 31.823 -0.273 0.000 0.983 131 V HN 0.632 nan 8.190 nan 0.000 0.445 132 V N 3.202 123.187 119.914 0.119 0.000 2.555 132 V HA 0.470 3.966 4.120 -1.039 0.000 0.302 132 V C -0.415 175.822 176.094 0.238 0.000 1.038 132 V CA -0.453 61.906 62.300 0.099 0.000 0.887 132 V CB 1.906 33.644 31.823 -0.142 0.000 0.991 132 V HN 1.031 nan 8.190 nan 0.000 0.434 133 c N 5.987 124.659 118.600 0.119 0.000 2.346 133 c HA 0.716 4.662 4.570 -1.039 0.000 0.326 133 c C -0.744 173.238 174.090 -0.179 0.000 1.224 133 c CA -0.692 55.619 56.329 -0.031 0.000 1.408 133 c CB -0.247 42.137 42.510 -0.210 0.000 2.089 133 c HN 0.682 nan 8.230 nan 0.000 0.456 134 F N 5.843 125.904 119.950 0.185 0.000 2.408 134 F HA 0.646 5.175 4.527 0.002 0.000 0.344 134 F C 0.018 175.862 175.800 0.073 0.000 1.112 134 F CA -0.810 57.270 58.000 0.134 0.000 1.096 134 F CB 1.230 40.345 39.000 0.192 0.000 1.129 134 F HN 0.278 nan 8.300 nan 0.000 0.486 135 L N 4.837 126.212 121.223 0.253 0.000 2.384 135 L HA 0.406 4.123 4.340 -1.039 0.000 0.261 135 L C -0.680 176.400 176.870 0.349 0.000 1.024 135 L CA -0.394 54.543 54.840 0.161 0.000 0.899 135 L CB 0.348 42.376 42.059 -0.053 0.000 1.243 135 L HN 0.412 nan 8.230 nan 0.000 0.449 136 N N 2.059 120.937 118.700 0.296 0.000 2.443 136 N HA 0.371 4.487 4.740 -1.039 0.000 0.295 136 N C -0.167 175.499 175.510 0.260 0.000 1.076 136 N CA -0.737 52.469 53.050 0.261 0.000 0.919 136 N CB 1.263 39.831 38.487 0.135 0.000 1.176 136 N HN 0.428 nan 8.380 nan 0.000 0.487 137 N N -0.410 118.381 118.700 0.152 0.000 2.771 137 N HA -0.193 3.924 4.740 -1.039 0.000 0.249 137 N C -1.316 174.281 175.510 0.144 0.000 1.069 137 N CA 0.477 53.569 53.050 0.070 0.000 0.688 137 N CB -1.613 36.911 38.487 0.061 0.000 0.928 137 N HN 0.511 nan 8.380 nan 0.000 0.551 138 F N -1.922 118.084 119.950 0.093 0.000 2.541 138 F HA 0.851 4.748 4.527 -1.050 0.000 0.331 138 F C -0.282 175.683 175.800 0.275 0.000 1.057 138 F CA -1.369 56.656 58.000 0.042 0.000 0.975 138 F CB 1.238 40.086 39.000 -0.253 0.000 1.246 138 F HN -0.002 nan 8.300 nan 0.000 0.484 139 Y N 1.834 122.353 120.300 0.364 0.000 2.424 139 Y HA 0.494 4.420 4.550 -1.041 0.000 0.323 139 Y C -3.043 173.153 175.900 0.493 0.000 1.174 139 Y CA -2.350 55.985 58.100 0.392 0.000 1.060 139 Y CB 2.250 40.843 38.460 0.221 0.000 1.314 139 Y HN 0.469 nan 8.280 nan 0.000 0.439 140 P HA 0.183 nan 4.420 nan 0.000 0.279 140 P C -0.066 177.234 177.300 0.000 0.000 1.282 140 P CA -0.246 62.522 63.100 -0.554 0.000 0.788 140 P CB 0.881 32.317 31.700 -0.440 0.000 1.139 141 K N -0.474 119.736 120.400 -0.317 0.000 2.211 141 K HA -0.053 3.644 4.320 -1.039 0.000 0.203 141 K C -0.344 176.316 176.600 0.100 0.000 1.050 141 K CA 1.088 57.184 56.287 -0.319 0.000 0.945 141 K CB -0.725 31.180 32.500 -0.992 0.000 0.732 141 K HN 0.330 nan 8.250 nan 0.000 0.451 142 D N 2.170 122.581 120.400 0.019 0.000 2.426 142 D HA 0.047 4.063 4.640 -1.039 0.000 0.261 142 D C -0.295 176.103 176.300 0.164 0.000 1.245 142 D CA 0.669 54.694 54.000 0.042 0.000 0.917 142 D CB 0.543 41.322 40.800 -0.035 0.000 1.123 142 D HN 0.282 nan 8.370 nan 0.000 0.508 143 I N 1.948 122.609 120.570 0.151 0.000 2.722 143 I HA 0.200 3.747 4.170 -1.039 0.000 0.295 143 I C -1.432 174.723 176.117 0.063 0.000 1.161 143 I CA -0.840 60.509 61.300 0.081 0.000 1.032 143 I CB 2.439 40.345 38.000 -0.157 0.000 1.244 143 I HN 0.006 nan 8.210 nan 0.000 0.421 144 N N 5.830 124.538 118.700 0.014 0.000 2.446 144 N HA 0.434 4.551 4.740 -1.039 0.000 0.265 144 N C -1.820 173.666 175.510 -0.040 0.000 0.975 144 N CA -0.254 52.802 53.050 0.011 0.000 0.928 144 N CB 1.980 40.469 38.487 0.004 0.000 1.160 144 N HN 0.395 nan 8.380 nan 0.000 0.495 145 V N 4.495 124.385 119.914 -0.041 0.000 2.409 145 V HA 0.553 4.050 4.120 -1.039 0.000 0.291 145 V C -0.886 175.140 176.094 -0.113 0.000 1.020 145 V CA -0.583 61.639 62.300 -0.130 0.000 0.848 145 V CB 0.790 32.509 31.823 -0.172 0.000 0.990 145 V HN 0.715 nan 8.190 nan 0.000 0.430 146 K N 4.694 124.998 120.400 -0.161 0.000 2.328 146 K HA 0.583 4.279 4.320 -1.039 0.000 0.246 146 K C -1.549 174.932 176.600 -0.198 0.000 0.955 146 K CA -0.814 55.416 56.287 -0.096 0.000 0.817 146 K CB 2.011 34.498 32.500 -0.021 0.000 1.208 146 K HN 0.509 nan 8.250 nan 0.000 0.432 147 W N 1.534 122.827 121.300 -0.012 0.000 2.469 147 W HA 0.387 4.382 4.660 -1.109 0.000 0.320 147 W C -0.216 176.287 176.519 -0.026 0.000 1.086 147 W CA -0.474 56.865 57.345 -0.010 0.000 1.211 147 W CB 1.718 31.180 29.460 0.003 0.000 1.298 147 W HN 0.299 nan 8.180 nan 0.000 0.525 148 K N 4.015 124.556 120.400 0.236 0.000 2.378 148 K HA 0.573 4.270 4.320 -1.039 0.000 0.252 148 K C -1.022 175.596 176.600 0.031 0.000 0.931 148 K CA -0.825 55.513 56.287 0.084 0.000 0.794 148 K CB 2.110 34.615 32.500 0.008 0.000 1.181 148 K HN 0.345 nan 8.250 nan 0.000 0.425 149 I N 2.788 123.304 120.570 -0.091 0.000 2.382 149 I HA 0.122 3.669 4.170 -1.039 0.000 0.285 149 I C -0.663 175.280 176.117 -0.290 0.000 1.007 149 I CA -0.536 60.588 61.300 -0.294 0.000 1.142 149 I CB 1.488 39.265 38.000 -0.371 0.000 1.289 149 I HN 0.656 nan 8.210 nan 0.000 0.453 150 D N 5.570 125.786 120.400 -0.307 0.000 2.689 150 D HA -0.183 3.834 4.640 -1.039 0.000 0.237 150 D C 1.154 177.385 176.300 -0.115 0.000 1.148 150 D CA 1.665 55.556 54.000 -0.182 0.000 0.656 150 D CB -0.830 39.912 40.800 -0.096 0.000 1.050 150 D HN 1.150 nan 8.370 nan 0.000 0.426 151 G N -1.464 107.271 108.800 -0.108 0.000 2.184 151 G HA2 -0.307 3.029 3.960 -1.039 0.000 0.264 151 G HA3 -0.307 3.029 3.960 -1.039 0.000 0.264 151 G C 0.417 175.285 174.900 -0.052 0.000 0.975 151 G CA 0.610 45.669 45.100 -0.069 0.000 0.642 151 G HN 0.621 nan 8.290 nan 0.000 0.536 152 S N -0.086 115.577 115.700 -0.061 0.000 2.503 152 S HA 0.532 4.379 4.470 -1.039 0.000 0.301 152 S C -0.094 174.488 174.600 -0.029 0.000 1.087 152 S CA -0.566 57.609 58.200 -0.042 0.000 1.042 152 S CB 2.150 65.323 63.200 -0.045 0.000 1.043 152 S HN 0.457 nan 8.310 nan 0.000 0.489 153 E N 1.998 122.194 120.200 -0.007 0.000 2.384 153 E HA 0.101 3.828 4.350 -1.039 0.000 0.266 153 E C -0.319 176.296 176.600 0.025 0.000 1.012 153 E CA 0.029 56.441 56.400 0.021 0.000 0.901 153 E CB 0.567 30.280 29.700 0.021 0.000 0.967 153 E HN 0.339 nan 8.360 nan 0.000 0.435 154 R N 2.614 123.154 120.500 0.067 0.000 2.437 154 R HA 0.098 3.815 4.340 -1.039 0.000 0.310 154 R C 0.329 176.680 176.300 0.085 0.000 0.955 154 R CA -0.113 56.019 56.100 0.053 0.000 0.851 154 R CB 1.088 31.405 30.300 0.028 0.000 1.161 154 R HN 0.741 nan 8.270 nan 0.000 0.446 155 Q N 1.430 121.261 119.800 0.052 0.000 2.245 155 Q HA 0.220 3.936 4.340 -1.039 0.000 0.250 155 Q C -0.376 175.651 176.000 0.044 0.000 0.830 155 Q CA -0.298 55.541 55.803 0.060 0.000 0.950 155 Q CB 0.730 29.497 28.738 0.048 0.000 1.124 155 Q HN 0.340 nan 8.270 nan 0.000 0.502 156 N N 0.816 119.529 118.700 0.022 0.000 2.443 156 N HA 0.379 4.496 4.740 -1.039 0.000 0.295 156 N C 0.371 175.872 175.510 -0.014 0.000 1.076 156 N CA 0.583 53.639 53.050 0.010 0.000 0.919 156 N CB 1.610 40.101 38.487 0.007 0.000 1.176 156 N HN 0.385 nan 8.380 nan 0.000 0.487 157 G N -0.187 108.603 108.800 -0.016 0.000 2.157 157 G HA2 -0.238 3.099 3.960 -1.039 0.000 0.239 157 G HA3 -0.238 3.099 3.960 -1.039 0.000 0.239 157 G C -0.355 174.502 174.900 -0.071 0.000 0.982 157 G CA -0.200 44.872 45.100 -0.047 0.000 0.650 157 G HN 0.450 nan 8.290 nan 0.000 0.527 158 V N 1.821 121.716 119.914 -0.031 0.000 2.383 158 V HA 0.640 4.137 4.120 -1.039 0.000 0.275 158 V C 0.640 176.750 176.094 0.027 0.000 1.036 158 V CA -0.435 61.861 62.300 -0.008 0.000 0.889 158 V CB 1.538 33.426 31.823 0.109 0.000 0.985 158 V HN 0.302 nan 8.190 nan 0.000 0.459 159 L N 5.401 126.629 121.223 0.009 0.000 2.329 159 L HA 0.584 4.300 4.340 -1.039 0.000 0.279 159 L C -0.223 176.638 176.870 -0.015 0.000 1.014 159 L CA -0.355 54.492 54.840 0.012 0.000 0.814 159 L CB 1.902 43.959 42.059 -0.003 0.000 1.257 159 L HN 0.668 nan 8.230 nan 0.000 0.424 160 N N 0.909 119.578 118.700 -0.051 0.000 2.238 160 N HA 0.549 4.666 4.740 -1.039 0.000 0.302 160 N C -1.435 173.916 175.510 -0.264 0.000 1.072 160 N CA -0.500 52.389 53.050 -0.268 0.000 0.792 160 N CB 2.322 40.533 38.487 -0.460 0.000 1.425 160 N HN 0.352 nan 8.380 nan 0.000 0.478 161 S N 1.067 116.536 115.700 -0.385 0.000 2.575 161 S HA 0.500 4.346 4.470 -1.039 0.000 0.278 161 S C -1.807 172.689 174.600 -0.174 0.000 1.139 161 S CA -0.639 57.494 58.200 -0.111 0.000 0.954 161 S CB 0.766 63.974 63.200 0.013 0.000 1.054 161 S HN 0.468 nan 8.310 nan 0.000 0.483 162 W N 3.137 124.515 121.300 0.130 0.000 2.666 162 W HA 0.358 4.420 4.660 -0.997 0.000 0.334 162 W C 0.505 177.101 176.519 0.128 0.000 1.051 162 W CA -0.743 56.692 57.345 0.149 0.000 1.224 162 W CB 1.762 31.303 29.460 0.136 0.000 1.405 162 W HN 0.764 nan 8.180 nan 0.000 0.513 163 T N -1.057 113.696 114.554 0.333 0.000 2.849 163 T HA 0.192 3.918 4.350 -1.039 0.000 0.284 163 T C 0.195 175.051 174.700 0.259 0.000 1.004 163 T CA -0.600 61.634 62.100 0.223 0.000 1.021 163 T CB 1.559 70.506 68.868 0.132 0.000 1.013 163 T HN 0.237 nan 8.240 nan 0.000 0.527 164 D N 0.583 121.085 120.400 0.171 0.000 2.393 164 D HA 0.074 4.091 4.640 -1.039 0.000 0.246 164 D C 0.374 176.702 176.300 0.048 0.000 1.275 164 D CA -0.305 53.795 54.000 0.166 0.000 0.979 164 D CB 0.439 41.297 40.800 0.097 0.000 1.101 164 D HN 0.695 nan 8.370 nan 0.000 0.505 165 Q N 0.783 120.535 119.800 -0.079 0.000 2.274 165 Q HA -0.037 3.680 4.340 -1.039 0.000 0.280 165 Q C -0.650 175.212 176.000 -0.230 0.000 1.047 165 Q CA 0.031 55.550 55.803 -0.473 0.000 0.907 165 Q CB 0.425 28.917 28.738 -0.410 0.000 1.171 165 Q HN 0.267 nan 8.270 nan 0.000 0.381 166 D N 1.260 121.511 120.400 -0.248 0.000 2.455 166 D HA -0.059 3.957 4.640 -1.039 0.000 0.241 166 D C 0.733 176.964 176.300 -0.116 0.000 1.138 166 D CA 0.580 54.496 54.000 -0.140 0.000 0.877 166 D CB 0.844 41.566 40.800 -0.131 0.000 1.187 166 D HN 0.582 nan 8.370 nan 0.000 0.451 167 S N 2.335 117.992 115.700 -0.072 0.000 2.501 167 S HA 0.003 3.849 4.470 -1.039 0.000 0.220 167 S C 1.445 176.014 174.600 -0.051 0.000 0.997 167 S CA 0.226 58.394 58.200 -0.053 0.000 0.919 167 S CB 0.171 63.352 63.200 -0.031 0.000 0.778 167 S HN 0.371 nan 8.310 nan 0.000 0.523 168 K N 1.463 121.830 120.400 -0.055 0.000 2.276 168 K HA 0.124 3.820 4.320 -1.039 0.000 0.198 168 K C 1.260 177.824 176.600 -0.059 0.000 1.052 168 K CA 1.155 57.413 56.287 -0.049 0.000 0.984 168 K CB 0.230 32.706 32.500 -0.040 0.000 0.836 168 K HN 0.543 nan 8.250 nan 0.000 0.490 169 D N -2.140 118.214 120.400 -0.075 0.000 2.520 169 D HA 0.108 4.124 4.640 -1.039 0.000 0.223 169 D C -0.174 176.053 176.300 -0.122 0.000 1.186 169 D CA 0.129 54.078 54.000 -0.084 0.000 0.821 169 D CB 0.491 41.252 40.800 -0.065 0.000 1.072 169 D HN -0.109 nan 8.370 nan 0.000 0.518 170 S N -0.579 115.033 115.700 -0.147 0.000 3.261 170 S HA -0.182 3.665 4.470 -1.039 0.000 0.287 170 S C 0.643 175.106 174.600 -0.228 0.000 1.281 170 S CA 1.217 59.298 58.200 -0.198 0.000 1.053 170 S CB -2.394 60.688 63.200 -0.196 0.000 1.251 170 S HN 0.869 nan 8.310 nan 0.000 0.659 171 T N -1.042 113.394 114.554 -0.196 0.000 2.824 171 T HA 0.705 4.432 4.350 -1.039 0.000 0.277 171 T C -0.094 174.367 174.700 -0.400 0.000 0.975 171 T CA -0.490 61.526 62.100 -0.140 0.000 0.966 171 T CB 0.815 69.651 68.868 -0.052 0.000 1.054 171 T HN 0.201 nan 8.240 nan 0.000 0.533 172 Y N -0.820 119.279 120.300 -0.336 0.000 2.621 172 Y HA 0.657 4.581 4.550 -1.044 0.000 0.334 172 Y C 0.489 175.992 175.900 -0.663 0.000 1.074 172 Y CA -0.878 56.934 58.100 -0.480 0.000 1.149 172 Y CB 2.454 40.573 38.460 -0.568 0.000 1.302 172 Y HN 0.796 nan 8.280 nan 0.000 0.501 173 S N 1.989 117.642 115.700 -0.078 0.000 2.556 173 S HA 0.660 4.507 4.470 -1.039 0.000 0.271 173 S C -1.431 173.368 174.600 0.332 0.000 1.135 173 S CA -0.913 57.385 58.200 0.164 0.000 0.858 173 S CB 2.067 65.335 63.200 0.114 0.000 1.114 173 S HN 0.626 nan 8.310 nan 0.000 0.468 174 M N 2.109 121.937 119.600 0.380 0.000 2.371 174 M HA 0.537 4.394 4.480 -1.039 0.000 0.287 174 M C -1.627 174.725 176.300 0.086 0.000 1.149 174 M CA -0.310 55.047 55.300 0.094 0.000 0.929 174 M CB 2.144 34.715 32.600 -0.048 0.000 1.683 174 M HN 0.661 nan 8.290 nan 0.000 0.470 175 S N 2.027 117.717 115.700 -0.017 0.000 2.454 175 S HA 0.668 4.514 4.470 -1.039 0.000 0.306 175 S C -1.195 173.325 174.600 -0.134 0.000 1.100 175 S CA -0.346 57.868 58.200 0.022 0.000 1.087 175 S CB 1.496 64.791 63.200 0.158 0.000 1.019 175 S HN 0.691 nan 8.310 nan 0.000 0.480 176 S N 2.907 118.558 115.700 -0.081 0.000 2.561 176 S HA 0.677 4.524 4.470 -1.039 0.000 0.303 176 S C -1.158 173.569 174.600 0.212 0.000 1.110 176 S CA -0.439 57.800 58.200 0.064 0.000 1.034 176 S CB 1.270 64.538 63.200 0.113 0.000 1.010 176 S HN 0.730 nan 8.310 nan 0.000 0.482 177 T N 4.886 119.511 114.554 0.118 0.000 2.815 177 T HA 0.374 4.101 4.350 -1.039 0.000 0.289 177 T C -0.921 173.645 174.700 -0.223 0.000 1.000 177 T CA -0.412 61.665 62.100 -0.038 0.000 0.958 177 T CB 0.970 69.786 68.868 -0.086 0.000 0.944 177 T HN 0.472 nan 8.240 nan 0.000 0.442 178 L N 4.341 125.166 121.223 -0.664 0.000 2.278 178 L HA 0.459 4.175 4.340 -1.039 0.000 0.287 178 L C -0.015 176.591 176.870 -0.440 0.000 1.072 178 L CA 0.398 54.775 54.840 -0.771 0.000 0.819 178 L CB 0.435 41.653 42.059 -1.401 0.000 1.176 178 L HN 0.574 nan 8.230 nan 0.000 0.435 179 T N 6.774 121.167 114.554 -0.269 0.000 2.758 179 T HA 0.597 4.324 4.350 -1.039 0.000 0.285 179 T C -0.063 174.558 174.700 -0.132 0.000 0.981 179 T CA -0.324 61.667 62.100 -0.182 0.000 0.965 179 T CB 0.542 69.336 68.868 -0.123 0.000 0.927 179 T HN 0.417 nan 8.240 nan 0.000 0.448 180 L N 2.014 123.172 121.223 -0.108 0.000 2.256 180 L HA 0.659 4.376 4.340 -1.039 0.000 0.261 180 L C 0.960 177.821 176.870 -0.015 0.000 1.022 180 L CA -1.380 53.440 54.840 -0.034 0.000 0.828 180 L CB 1.671 43.751 42.059 0.034 0.000 1.374 180 L HN 0.589 nan 8.230 nan 0.000 0.436 181 T N -3.067 111.502 114.554 0.025 0.000 2.913 181 T HA 0.115 3.841 4.350 -1.039 0.000 0.297 181 T C 0.793 175.536 174.700 0.072 0.000 1.029 181 T CA -0.544 61.575 62.100 0.032 0.000 1.104 181 T CB 1.423 70.314 68.868 0.038 0.000 0.964 181 T HN 0.730 nan 8.240 nan 0.000 0.532 182 K N 0.961 121.396 120.400 0.058 0.000 2.103 182 K HA -0.233 3.464 4.320 -1.039 0.000 0.207 182 K C 1.819 178.505 176.600 0.142 0.000 1.048 182 K CA 1.783 58.133 56.287 0.106 0.000 0.930 182 K CB -0.289 32.248 32.500 0.061 0.000 0.716 182 K HN 0.804 nan 8.250 nan 0.000 0.444 183 D N 0.836 121.290 120.400 0.090 0.000 2.104 183 D HA -0.235 3.782 4.640 -1.039 0.000 0.194 183 D C 1.759 178.113 176.300 0.089 0.000 0.994 183 D CA 1.454 55.496 54.000 0.071 0.000 0.830 183 D CB 0.053 40.880 40.800 0.046 0.000 0.959 183 D HN 0.418 nan 8.370 nan 0.000 0.452 184 E N -1.207 119.068 120.200 0.125 0.000 2.077 184 E HA -0.224 3.502 4.350 -1.039 0.000 0.193 184 E C 2.212 178.986 176.600 0.291 0.000 0.989 184 E CA 0.709 57.222 56.400 0.189 0.000 0.800 184 E CB -0.305 29.506 29.700 0.184 0.000 0.746 184 E HN 0.349 nan 8.360 nan 0.000 0.452 185 Y N 1.527 121.919 120.300 0.152 0.000 2.224 185 Y HA -0.158 3.776 4.550 -1.027 0.000 0.289 185 Y C 1.577 177.597 175.900 0.199 0.000 1.146 185 Y CA 1.900 60.111 58.100 0.184 0.000 1.182 185 Y CB 0.091 38.568 38.460 0.028 0.000 0.983 185 Y HN 0.066 nan 8.280 nan 0.000 0.524 186 E N -0.608 119.622 120.200 0.050 0.000 2.427 186 E HA -0.079 3.647 4.350 -1.039 0.000 0.196 186 E C 2.075 178.627 176.600 -0.080 0.000 1.028 186 E CA 0.058 56.429 56.400 -0.047 0.000 0.864 186 E CB 0.022 29.743 29.700 0.035 0.000 0.813 186 E HN 0.391 nan 8.360 nan 0.000 0.514 187 R N 0.043 120.490 120.500 -0.089 0.000 2.173 187 R HA 0.036 3.753 4.340 -1.039 0.000 0.208 187 R C 0.428 176.486 176.300 -0.404 0.000 1.035 187 R CA 0.539 56.493 56.100 -0.243 0.000 1.004 187 R CB 0.415 30.530 30.300 -0.308 0.000 0.917 187 R HN 0.172 nan 8.270 nan 0.000 0.462 188 H N -1.610 117.420 119.070 -0.068 0.000 2.670 188 H HA 0.182 4.115 4.556 -1.039 0.000 0.361 188 H C 0.008 175.204 175.328 -0.220 0.000 1.169 188 H CA -0.533 55.423 56.048 -0.153 0.000 1.198 188 H CB 2.037 31.691 29.762 -0.181 0.000 1.700 188 H HN 0.038 nan 8.280 nan 0.000 0.542 189 N N 0.075 118.654 118.700 -0.202 0.000 2.557 189 N HA -0.075 4.042 4.740 -1.039 0.000 0.217 189 N C 0.022 175.321 175.510 -0.352 0.000 1.062 189 N CA 0.202 53.144 53.050 -0.180 0.000 0.863 189 N CB 0.786 39.211 38.487 -0.103 0.000 1.390 189 N HN 0.339 nan 8.380 nan 0.000 0.445 190 S N 0.381 115.780 115.700 -0.502 0.000 2.430 190 S HA 0.339 4.186 4.470 -1.039 0.000 0.289 190 S C -1.424 172.721 174.600 -0.759 0.000 1.143 190 S CA -0.491 57.435 58.200 -0.457 0.000 1.067 190 S CB -0.089 62.956 63.200 -0.258 0.000 0.964 190 S HN 0.173 nan 8.310 nan 0.000 0.485 191 Y N 2.739 122.792 120.300 -0.412 0.000 2.341 191 Y HA 0.477 4.409 4.550 -1.029 0.000 0.338 191 Y C 0.536 176.327 175.900 -0.182 0.000 0.965 191 Y CA -0.671 57.213 58.100 -0.359 0.000 1.108 191 Y CB 2.339 40.362 38.460 -0.729 0.000 1.180 191 Y HN 0.508 nan 8.280 nan 0.000 0.458 192 T N 2.361 117.000 114.554 0.142 0.000 2.886 192 T HA 0.358 4.084 4.350 -1.039 0.000 0.292 192 T C -1.377 173.331 174.700 0.014 0.000 1.012 192 T CA -0.646 61.492 62.100 0.063 0.000 0.982 192 T CB 1.119 69.976 68.868 -0.017 0.000 1.018 192 T HN 0.761 nan 8.240 nan 0.000 0.451 193 c N 4.854 123.303 118.600 -0.251 0.000 2.319 193 c HA 0.804 4.751 4.570 -1.039 0.000 0.323 193 c C -0.315 173.542 174.090 -0.389 0.000 1.277 193 c CA -0.469 55.438 56.329 -0.703 0.000 1.517 193 c CB -0.827 41.052 42.510 -1.052 0.000 2.206 193 c HN 1.062 nan 8.230 nan 0.000 0.486 194 E N 4.617 124.613 120.200 -0.340 0.000 2.266 194 E HA 0.763 4.489 4.350 -1.039 0.000 0.268 194 E C -1.063 175.416 176.600 -0.201 0.000 0.879 194 E CA -0.696 55.577 56.400 -0.211 0.000 0.762 194 E CB 1.920 31.541 29.700 -0.131 0.000 1.199 194 E HN 0.893 nan 8.360 nan 0.000 0.422 195 A N 2.320 125.045 122.820 -0.159 0.000 2.319 195 A HA 0.534 4.231 4.320 -1.039 0.000 0.310 195 A C -0.333 177.201 177.584 -0.082 0.000 1.152 195 A CA -0.694 51.255 52.037 -0.146 0.000 0.783 195 A CB 1.209 20.095 19.000 -0.190 0.000 1.184 195 A HN 0.692 nan 8.150 nan 0.000 0.474 196 T N 0.428 114.949 114.554 -0.055 0.000 2.743 196 T HA 0.548 4.275 4.350 -1.039 0.000 0.292 196 T C -0.416 174.302 174.700 0.030 0.000 0.972 196 T CA -0.358 61.733 62.100 -0.015 0.000 0.967 196 T CB 0.347 69.202 68.868 -0.022 0.000 0.926 196 T HN 0.702 nan 8.240 nan 0.000 0.459 197 H N 3.043 122.071 119.070 -0.069 0.000 2.637 197 H HA 0.300 4.236 4.556 -1.035 0.000 0.363 197 H C 1.092 176.414 175.328 -0.010 0.000 1.131 197 H CA -0.831 55.186 56.048 -0.053 0.000 1.183 197 H CB 2.193 31.910 29.762 -0.075 0.000 1.637 197 H HN 0.844 nan 8.280 nan 0.000 0.531 198 K N 1.146 121.245 120.400 -0.502 0.000 2.286 198 K HA -0.146 3.551 4.320 -1.039 0.000 0.203 198 K C 1.157 177.676 176.600 -0.134 0.000 1.045 198 K CA 2.141 58.262 56.287 -0.277 0.000 0.935 198 K CB -0.269 32.063 32.500 -0.280 0.000 0.737 198 K HN 0.520 nan 8.250 nan 0.000 0.460 199 T N -2.352 112.159 114.554 -0.072 0.000 3.051 199 T HA -0.004 3.723 4.350 -1.039 0.000 0.269 199 T C 0.777 175.528 174.700 0.084 0.000 1.127 199 T CA 0.357 62.518 62.100 0.102 0.000 1.107 199 T CB 0.077 69.125 68.868 0.301 0.000 0.898 199 T HN 0.180 nan 8.240 nan 0.000 0.517 200 S N -0.926 114.809 115.700 0.058 0.000 2.546 200 S HA 0.479 4.326 4.470 -1.039 0.000 0.274 200 S C 0.831 175.439 174.600 0.013 0.000 1.121 200 S CA -0.237 57.985 58.200 0.037 0.000 0.887 200 S CB 1.830 65.056 63.200 0.043 0.000 1.094 200 S HN 0.195 nan 8.310 nan 0.000 0.474 201 T N 1.810 116.369 114.554 0.008 0.000 2.904 201 T HA 0.087 3.814 4.350 -1.039 0.000 0.267 201 T C 0.713 175.411 174.700 -0.002 0.000 1.059 201 T CA 1.522 63.622 62.100 0.000 0.000 1.137 201 T CB -0.381 68.488 68.868 0.001 0.000 0.879 201 T HN 0.721 nan 8.240 nan 0.000 0.467 202 S N 1.452 117.152 115.700 0.000 0.000 2.593 202 S HA 0.728 4.575 4.470 -1.039 0.000 0.297 202 S C -2.986 171.611 174.600 -0.006 0.000 1.112 202 S CA -1.605 56.592 58.200 -0.005 0.000 1.043 202 S CB 1.486 64.684 63.200 -0.004 0.000 1.054 202 S HN 0.125 nan 8.310 nan 0.000 0.516 203 P HA 0.304 nan 4.420 nan 0.000 0.274 203 P C -0.647 176.636 177.300 -0.029 0.000 1.231 203 P CA -0.617 62.467 63.100 -0.026 0.000 0.790 203 P CB 0.300 31.976 31.700 -0.040 0.000 0.951 204 I N 2.247 122.793 120.570 -0.039 0.000 2.452 204 I HA 0.112 3.658 4.170 -1.039 0.000 0.287 204 I C 0.029 176.106 176.117 -0.067 0.000 1.079 204 I CA -0.077 61.196 61.300 -0.045 0.000 1.387 204 I CB 0.198 38.167 38.000 -0.053 0.000 1.404 204 I HN 0.033 nan 8.210 nan 0.000 0.522 205 V N 7.877 127.759 119.914 -0.053 0.000 2.448 205 V HA 0.435 3.932 4.120 -1.039 0.000 0.295 205 V C 0.066 176.130 176.094 -0.049 0.000 1.025 205 V CA -0.815 61.449 62.300 -0.061 0.000 0.859 205 V CB 2.047 33.843 31.823 -0.045 0.000 0.988 205 V HN 0.559 nan 8.190 nan 0.000 0.431 206 K N 3.014 123.377 120.400 -0.062 0.000 2.463 206 K HA 0.733 4.430 4.320 -1.039 0.000 0.255 206 K C -0.897 175.711 176.600 0.013 0.000 0.942 206 K CA -0.305 55.964 56.287 -0.030 0.000 0.814 206 K CB 2.242 34.708 32.500 -0.056 0.000 1.122 206 K HN 0.682 nan 8.250 nan 0.000 0.425 207 S N 1.747 117.484 115.700 0.061 0.000 2.667 207 S HA 0.812 4.658 4.470 -1.039 0.000 0.292 207 S C -1.068 173.671 174.600 0.233 0.000 1.126 207 S CA -0.816 57.441 58.200 0.095 0.000 0.881 207 S CB 1.226 64.436 63.200 0.017 0.000 1.132 207 S HN 0.507 nan 8.310 nan 0.000 0.492 208 F N -0.755 119.269 119.950 0.124 0.000 2.668 208 F HA 0.667 4.569 4.527 -1.042 0.000 0.309 208 F C -1.435 174.469 175.800 0.173 0.000 1.117 208 F CA -1.038 57.036 58.000 0.123 0.000 0.951 208 F CB 0.995 40.065 39.000 0.117 0.000 1.323 208 F HN 0.306 nan 8.300 nan 0.000 0.451 209 N N 2.225 121.072 118.700 0.245 0.000 2.408 209 N HA 0.278 4.394 4.740 -1.039 0.000 0.280 209 N C 0.717 176.430 175.510 0.339 0.000 1.002 209 N CA -0.667 52.471 53.050 0.146 0.000 0.907 209 N CB 2.293 40.829 38.487 0.081 0.000 1.161 209 N HN 0.905 nan 8.380 nan 0.000 0.488 210 R N 3.129 123.825 120.500 0.327 0.000 2.119 210 R HA -0.255 3.461 4.340 -1.039 0.000 0.246 210 R C 1.334 177.755 176.300 0.202 0.000 1.146 210 R CA 2.495 58.795 56.100 0.335 0.000 0.962 210 R CB -0.102 30.223 30.300 0.041 0.000 0.863 210 R HN 0.755 nan 8.270 nan 0.000 0.442 211 N N -0.514 118.256 118.700 0.117 0.000 2.309 211 N HA -0.159 3.958 4.740 -1.039 0.000 0.182 211 N C 1.068 176.628 175.510 0.084 0.000 1.018 211 N CA 1.291 54.386 53.050 0.075 0.000 0.876 211 N CB -0.026 38.484 38.487 0.038 0.000 0.972 211 N HN 0.414 nan 8.380 nan 0.000 0.434 212 E N -0.390 119.874 120.200 0.107 0.000 2.481 212 E HA 0.072 3.798 4.350 -1.039 0.000 0.195 212 E C 0.144 176.802 176.600 0.097 0.000 1.047 212 E CA -0.225 56.231 56.400 0.094 0.000 0.867 212 E CB 0.131 29.889 29.700 0.097 0.000 0.858 212 E HN 0.388 nan 8.360 nan 0.000 0.513 213 C N 0.000 119.373 119.300 0.122 0.000 2.653 213 C HA 0.000 3.837 4.460 -1.039 0.000 0.325 213 C CA 0.000 59.073 59.018 0.092 0.000 1.963 213 C CB 0.000 27.806 27.740 0.110 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568