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 2ipu_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 0.000 176.278 176.300 -0.037 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 V N 2.143 122.030 119.914 -0.046 0.000 2.389 2 V HA 0.257 3.975 4.120 -0.670 0.000 0.264 2 V C 0.284 176.361 176.094 -0.029 0.000 1.049 2 V CA -0.354 61.916 62.300 -0.049 0.000 0.932 2 V CB 0.134 31.928 31.823 -0.047 0.000 1.011 2 V HN 0.314 nan 8.190 nan 0.000 0.475 3 L N 6.301 127.517 121.223 -0.012 0.000 2.305 3 L HA 0.465 4.403 4.340 -0.670 0.000 0.281 3 L C 0.005 176.885 176.870 0.016 0.000 1.085 3 L CA -0.191 54.654 54.840 0.008 0.000 0.813 3 L CB 0.893 42.960 42.059 0.014 0.000 1.157 3 L HN 0.436 nan 8.230 nan 0.000 0.436 4 M N 2.885 122.501 119.600 0.026 0.000 2.066 4 M HA 0.290 4.368 4.480 -0.670 0.000 0.340 4 M C -0.385 175.954 176.300 0.066 0.000 1.053 4 M CA -0.243 55.077 55.300 0.034 0.000 0.983 4 M CB 1.000 33.602 32.600 0.003 0.000 1.520 4 M HN 0.406 nan 8.290 nan 0.000 0.428 5 T N 4.041 118.638 114.554 0.071 0.000 2.801 5 T HA 0.416 4.364 4.350 -0.670 0.000 0.306 5 T C 0.150 174.912 174.700 0.103 0.000 1.020 5 T CA -0.499 61.648 62.100 0.079 0.000 0.948 5 T CB 0.819 69.724 68.868 0.062 0.000 0.962 5 T HN 0.493 nan 8.240 nan 0.000 0.465 6 Q N 2.026 121.897 119.800 0.119 0.000 2.243 6 Q HA 0.557 4.495 4.340 -0.670 0.000 0.252 6 Q C -0.382 175.690 176.000 0.120 0.000 0.909 6 Q CA -0.547 55.349 55.803 0.154 0.000 0.922 6 Q CB 1.298 30.147 28.738 0.185 0.000 1.215 6 Q HN 0.485 nan 8.270 nan 0.000 0.427 7 T N 3.391 118.020 114.554 0.125 0.000 2.921 7 T HA 0.449 4.397 4.350 -0.670 0.000 0.297 7 T C -2.499 172.250 174.700 0.081 0.000 1.013 7 T CA -1.301 60.850 62.100 0.085 0.000 0.990 7 T CB 1.666 70.573 68.868 0.066 0.000 1.023 7 T HN 0.416 nan 8.240 nan 0.000 0.447 8 P HA 0.376 nan 4.420 nan 0.000 0.277 8 P C 0.304 177.636 177.300 0.053 0.000 1.271 8 P CA -0.609 62.517 63.100 0.043 0.000 0.795 8 P CB 1.287 33.003 31.700 0.026 0.000 1.101 9 L N -1.155 120.091 121.223 0.038 0.000 2.477 9 L HA 0.129 4.067 4.340 -0.670 0.000 0.220 9 L C 1.313 178.199 176.870 0.027 0.000 1.106 9 L CA 0.777 55.638 54.840 0.036 0.000 0.851 9 L CB 0.022 42.095 42.059 0.023 0.000 0.994 9 L HN 0.387 nan 8.230 nan 0.000 0.462 10 S N 0.291 116.003 115.700 0.020 0.000 2.557 10 S HA 0.557 4.625 4.470 -0.670 0.000 0.291 10 S C -1.265 173.355 174.600 0.032 0.000 1.116 10 S CA -0.503 57.712 58.200 0.025 0.000 0.992 10 S CB 1.746 64.942 63.200 -0.005 0.000 1.028 10 S HN 0.017 nan 8.310 nan 0.000 0.484 11 L N 6.829 128.083 121.223 0.052 0.000 2.442 11 L HA 0.627 4.565 4.340 -0.670 0.000 0.261 11 L C -2.662 174.250 176.870 0.070 0.000 1.000 11 L CA -1.767 53.100 54.840 0.045 0.000 0.882 11 L CB 1.678 43.751 42.059 0.023 0.000 1.207 11 L HN 0.407 nan 8.230 nan 0.000 0.443 12 P HA 0.394 nan 4.420 nan 0.000 0.280 12 P C -1.090 176.263 177.300 0.089 0.000 1.244 12 P CA -0.111 63.066 63.100 0.129 0.000 0.784 12 P CB 1.453 33.268 31.700 0.192 0.000 0.913 13 V N -0.241 119.720 119.914 0.078 0.000 3.049 13 V HA 0.641 4.359 4.120 -0.670 0.000 0.309 13 V C -0.271 175.840 176.094 0.029 0.000 1.148 13 V CA -0.882 61.441 62.300 0.038 0.000 0.990 13 V CB 1.871 33.701 31.823 0.012 0.000 1.039 13 V HN 0.374 nan 8.190 nan 0.000 0.430 14 S N 2.781 118.487 115.700 0.009 0.000 2.585 14 S HA 0.660 4.728 4.470 -0.670 0.000 0.277 14 S C -0.005 174.588 174.600 -0.011 0.000 1.241 14 S CA -0.643 57.555 58.200 -0.004 0.000 1.041 14 S CB 1.045 64.239 63.200 -0.010 0.000 0.987 14 S HN 0.716 nan 8.310 nan 0.000 0.512 15 L N 2.269 123.484 121.223 -0.013 0.000 2.578 15 L HA 0.168 4.106 4.340 -0.670 0.000 0.279 15 L C 1.592 178.448 176.870 -0.024 0.000 1.227 15 L CA 0.697 55.527 54.840 -0.017 0.000 0.900 15 L CB -0.537 41.513 42.059 -0.015 0.000 1.144 15 L HN 1.097 nan 8.230 nan 0.000 0.496 16 G N 1.575 110.355 108.800 -0.033 0.000 2.225 16 G HA2 -0.235 3.323 3.960 -0.670 0.000 0.254 16 G HA3 -0.235 3.323 3.960 -0.670 0.000 0.254 16 G C 0.148 175.020 174.900 -0.046 0.000 0.988 16 G CA -0.074 45.002 45.100 -0.039 0.000 0.625 16 G HN 0.619 nan 8.290 nan 0.000 0.527 17 D N 0.683 121.057 120.400 -0.043 0.000 2.357 17 D HA 0.415 4.653 4.640 -0.670 0.000 0.242 17 D C 0.647 176.906 176.300 -0.069 0.000 1.153 17 D CA 0.012 53.985 54.000 -0.046 0.000 0.918 17 D CB 0.603 41.382 40.800 -0.034 0.000 1.181 17 D HN 0.239 nan 8.370 nan 0.000 0.435 18 Q N 0.239 119.997 119.800 -0.069 0.000 2.293 18 Q HA 0.515 4.453 4.340 -0.670 0.000 0.251 18 Q C -1.344 174.600 176.000 -0.093 0.000 0.930 18 Q CA -0.428 55.320 55.803 -0.091 0.000 0.893 18 Q CB 1.370 30.061 28.738 -0.078 0.000 1.215 18 Q HN 0.471 nan 8.270 nan 0.000 0.425 19 A N 2.385 125.128 122.820 -0.129 0.000 2.414 19 A HA 0.665 4.583 4.320 -0.670 0.000 0.306 19 A C -0.994 176.493 177.584 -0.161 0.000 1.054 19 A CA -0.392 51.565 52.037 -0.133 0.000 0.724 19 A CB 1.515 20.423 19.000 -0.154 0.000 1.267 19 A HN 0.755 nan 8.150 nan 0.000 0.418 20 S N 1.111 116.733 115.700 -0.130 0.000 2.548 20 S HA 0.863 4.931 4.470 -0.670 0.000 0.286 20 S C -0.874 173.658 174.600 -0.114 0.000 1.098 20 S CA -0.561 57.557 58.200 -0.137 0.000 0.930 20 S CB 1.134 64.283 63.200 -0.085 0.000 1.070 20 S HN 0.644 nan 8.310 nan 0.000 0.480 21 I N 1.901 122.392 120.570 -0.132 0.000 2.499 21 I HA 0.421 4.189 4.170 -0.670 0.000 0.288 21 I C -0.112 176.079 176.117 0.123 0.000 1.048 21 I CA -0.626 60.663 61.300 -0.019 0.000 1.062 21 I CB 2.283 40.254 38.000 -0.048 0.000 1.238 21 I HN 0.745 nan 8.210 nan 0.000 0.426 22 S N 5.009 120.819 115.700 0.183 0.000 2.537 22 S HA 0.459 4.527 4.470 -0.670 0.000 0.275 22 S C -0.768 174.037 174.600 0.343 0.000 1.272 22 S CA -0.335 58.005 58.200 0.234 0.000 1.050 22 S CB 1.065 64.344 63.200 0.131 0.000 0.961 22 S HN 0.765 nan 8.310 nan 0.000 0.496 23 c N 6.633 125.469 118.600 0.393 0.000 2.381 23 c HA 0.662 4.830 4.570 -0.670 0.000 0.328 23 c C -0.570 173.676 174.090 0.260 0.000 1.190 23 c CA -0.624 55.882 56.329 0.294 0.000 1.369 23 c CB -0.181 42.431 42.510 0.170 0.000 2.029 23 c HN 1.048 nan 8.230 nan 0.000 0.448 24 R N 3.628 124.225 120.500 0.162 0.000 2.562 24 R HA 0.641 4.579 4.340 -0.670 0.000 0.298 24 R C -0.242 176.123 176.300 0.109 0.000 0.961 24 R CA -0.147 56.019 56.100 0.111 0.000 0.881 24 R CB 2.227 32.557 30.300 0.050 0.000 1.159 24 R HN 0.858 nan 8.270 nan 0.000 0.450 25 S N -0.003 115.769 115.700 0.120 0.000 2.565 25 S HA 0.132 4.200 4.470 -0.670 0.000 0.290 25 S C 1.052 175.678 174.600 0.043 0.000 1.150 25 S CA -0.701 57.554 58.200 0.092 0.000 1.058 25 S CB 1.866 65.156 63.200 0.150 0.000 1.032 25 S HN 0.672 nan 8.310 nan 0.000 0.510 26 S N 1.123 116.834 115.700 0.018 0.000 2.453 26 S HA -0.050 4.018 4.470 -0.670 0.000 0.231 26 S C 1.375 175.965 174.600 -0.017 0.000 1.005 26 S CA 0.856 59.054 58.200 -0.002 0.000 0.949 26 S CB -0.628 62.566 63.200 -0.011 0.000 0.774 26 S HN 1.209 nan 8.310 nan 0.000 0.510 27 S N 1.311 117.043 115.700 0.053 0.000 2.658 27 S HA 0.073 4.141 4.470 -0.670 0.000 0.277 27 S C 1.207 175.835 174.600 0.046 0.000 1.078 27 S CA 0.195 58.424 58.200 0.049 0.000 1.124 27 S CB -0.834 62.392 63.200 0.043 0.000 1.016 27 S HN 0.544 nan 8.310 nan 0.000 0.543 28 N N 2.279 121.015 118.700 0.061 0.000 2.521 28 N HA 0.267 4.605 4.740 -0.670 0.000 0.188 28 N C 1.398 176.932 175.510 0.039 0.000 1.146 28 N CA 1.254 54.340 53.050 0.059 0.000 0.893 28 N CB -0.401 38.140 38.487 0.090 0.000 0.975 28 N HN 0.890 nan 8.380 nan 0.000 0.451 29 G N -0.891 107.924 108.800 0.025 0.000 2.213 29 G HA2 -0.265 3.293 3.960 -0.670 0.000 0.236 29 G HA3 -0.265 3.293 3.960 -0.670 0.000 0.236 29 G C -0.239 174.633 174.900 -0.046 0.000 0.991 29 G CA -0.074 45.026 45.100 -0.000 0.000 0.629 29 G HN 0.470 nan 8.290 nan 0.000 0.517 30 N N 0.901 119.541 118.700 -0.100 0.000 2.513 30 N HA 0.508 4.846 4.740 -0.670 0.000 0.274 30 N C -0.433 174.849 175.510 -0.381 0.000 1.189 30 N CA 0.506 53.372 53.050 -0.306 0.000 0.975 30 N CB 1.095 39.245 38.487 -0.561 0.000 1.157 30 N HN 0.130 nan 8.380 nan 0.000 0.465 31 T N 2.227 116.540 114.554 -0.401 0.000 2.874 31 T HA 0.238 4.186 4.350 -0.670 0.000 0.321 31 T C -0.195 174.273 174.700 -0.386 0.000 1.075 31 T CA -0.310 61.628 62.100 -0.270 0.000 0.966 31 T CB -0.288 68.537 68.868 -0.071 0.000 1.001 31 T HN 0.261 nan 8.240 nan 0.000 0.476 32 Y N 3.478 123.720 120.300 -0.098 0.000 2.735 32 Y HA 0.288 4.435 4.550 -0.670 0.000 0.354 32 Y C 0.382 176.180 175.900 -0.170 0.000 1.288 32 Y CA -0.770 57.280 58.100 -0.084 0.000 1.836 32 Y CB 0.138 38.555 38.460 -0.071 0.000 1.920 32 Y HN 0.328 nan 8.280 nan 0.000 0.438 33 L N 3.070 124.188 121.223 -0.175 0.000 2.276 33 L HA 0.478 4.416 4.340 -0.670 0.000 0.286 33 L C -0.644 176.117 176.870 -0.182 0.000 1.024 33 L CA -0.267 54.351 54.840 -0.370 0.000 0.826 33 L CB 0.942 42.475 42.059 -0.877 0.000 1.211 33 L HN 0.486 nan 8.230 nan 0.000 0.422 34 E N 3.881 124.037 120.200 -0.074 0.000 2.244 34 E HA 0.443 4.391 4.350 -0.670 0.000 0.266 34 E C -1.747 174.748 176.600 -0.175 0.000 0.914 34 E CA -0.351 56.034 56.400 -0.025 0.000 0.794 34 E CB 1.844 31.601 29.700 0.095 0.000 1.210 34 E HN 0.462 nan 8.360 nan 0.000 0.414 35 W N 1.390 122.607 121.300 -0.138 0.000 2.632 35 W HA 0.447 4.705 4.660 -0.671 0.000 0.328 35 W C -1.005 175.331 176.519 -0.304 0.000 1.044 35 W CA -0.421 56.907 57.345 -0.028 0.000 1.225 35 W CB 0.986 30.490 29.460 0.074 0.000 1.396 35 W HN 0.442 nan 8.180 nan 0.000 0.499 36 Y N 2.931 123.490 120.300 0.433 0.000 2.485 36 Y HA 0.612 4.760 4.550 -0.670 0.000 0.345 36 Y C -0.501 175.522 175.900 0.205 0.000 0.998 36 Y CA -1.344 56.909 58.100 0.254 0.000 1.059 36 Y CB 1.717 40.312 38.460 0.224 0.000 1.234 36 Y HN 0.156 nan 8.280 nan 0.000 0.461 37 L N 3.195 124.498 121.223 0.132 0.000 2.341 37 L HA 0.533 4.471 4.340 -0.670 0.000 0.278 37 L C -1.001 175.852 176.870 -0.029 0.000 1.005 37 L CA -0.614 54.129 54.840 -0.162 0.000 0.818 37 L CB 1.774 43.617 42.059 -0.360 0.000 1.259 37 L HN 0.737 nan 8.230 nan 0.000 0.418 38 Q N 3.966 123.752 119.800 -0.023 0.000 2.330 38 Q HA 0.463 4.401 4.340 -0.670 0.000 0.269 38 Q C -1.240 174.753 176.000 -0.012 0.000 1.022 38 Q CA -0.691 55.129 55.803 0.028 0.000 0.796 38 Q CB 1.490 30.307 28.738 0.132 0.000 1.271 38 Q HN 0.672 nan 8.270 nan 0.000 0.450 39 K N 3.635 124.030 120.400 -0.008 0.000 2.123 39 K HA 0.508 4.425 4.320 -0.670 0.000 0.248 39 K C -2.478 174.129 176.600 0.012 0.000 0.969 39 K CA -2.080 54.207 56.287 0.001 0.000 0.882 39 K CB 1.173 33.675 32.500 0.002 0.000 1.080 39 K HN 0.433 nan 8.250 nan 0.000 0.441 40 P HA -0.024 nan 4.420 nan 0.000 0.265 40 P C 0.331 177.639 177.300 0.013 0.000 1.193 40 P CA 0.650 63.762 63.100 0.021 0.000 0.765 40 P CB 0.447 32.162 31.700 0.025 0.000 0.823 41 G N 1.275 110.081 108.800 0.010 0.000 2.155 41 G HA2 -0.249 3.309 3.960 -0.670 0.000 0.257 41 G HA3 -0.249 3.309 3.960 -0.670 0.000 0.257 41 G C -0.103 174.795 174.900 -0.003 0.000 0.983 41 G CA -0.056 45.046 45.100 0.003 0.000 0.676 41 G HN 0.619 nan 8.290 nan 0.000 0.528 42 Q N -0.423 119.374 119.800 -0.005 0.000 2.451 42 Q HA 0.620 4.558 4.340 -0.670 0.000 0.281 42 Q C -0.297 175.689 176.000 -0.024 0.000 1.099 42 Q CA -0.663 55.134 55.803 -0.011 0.000 0.806 42 Q CB 1.877 30.613 28.738 -0.003 0.000 1.419 42 Q HN 0.221 nan 8.270 nan 0.000 0.427 43 S N 1.985 117.664 115.700 -0.034 0.000 2.593 43 S HA 0.288 4.356 4.470 -0.670 0.000 0.269 43 S C -2.256 172.316 174.600 -0.047 0.000 1.334 43 S CA -0.871 57.293 58.200 -0.059 0.000 1.015 43 S CB -0.057 63.105 63.200 -0.063 0.000 0.912 43 S HN 0.348 nan 8.310 nan 0.000 0.541 44 P HA 0.242 nan 4.420 nan 0.000 0.269 44 P C -0.671 176.658 177.300 0.048 0.000 1.215 44 P CA -0.231 62.857 63.100 -0.019 0.000 0.780 44 P CB 0.413 32.032 31.700 -0.135 0.000 0.898 45 K N 1.854 122.330 120.400 0.127 0.000 2.345 45 K HA 0.385 4.303 4.320 -0.670 0.000 0.255 45 K C -0.686 176.007 176.600 0.155 0.000 0.934 45 K CA -1.123 55.231 56.287 0.112 0.000 0.801 45 K CB 1.556 34.086 32.500 0.049 0.000 1.137 45 K HN 0.327 nan 8.250 nan 0.000 0.424 46 L N 4.264 125.512 121.223 0.043 0.000 2.462 46 L HA 0.092 4.030 4.340 -0.670 0.000 0.272 46 L C 0.543 177.330 176.870 -0.139 0.000 1.166 46 L CA 0.697 55.385 54.840 -0.254 0.000 0.880 46 L CB 0.020 41.775 42.059 -0.506 0.000 1.142 46 L HN 0.704 nan 8.230 nan 0.000 0.473 47 L N 5.136 126.262 121.223 -0.161 0.000 2.433 47 L HA 0.312 4.250 4.340 -0.670 0.000 0.200 47 L C -0.018 176.888 176.870 0.061 0.000 1.059 47 L CA 0.047 54.849 54.840 -0.062 0.000 0.835 47 L CB 0.210 42.170 42.059 -0.166 0.000 1.076 47 L HN 0.439 nan 8.230 nan 0.000 0.481 48 I N -0.265 120.349 120.570 0.073 0.000 2.619 48 I HA 0.299 4.067 4.170 -0.670 0.000 0.292 48 I C -1.172 175.033 176.117 0.148 0.000 1.100 48 I CA -0.595 60.787 61.300 0.135 0.000 1.043 48 I CB 1.946 40.076 38.000 0.216 0.000 1.239 48 I HN 0.011 nan 8.210 nan 0.000 0.420 49 Y N 2.247 122.580 120.300 0.054 0.000 2.576 49 Y HA 0.557 4.705 4.550 -0.670 0.000 0.346 49 Y C 0.195 176.114 175.900 0.031 0.000 1.018 49 Y CA -1.705 56.413 58.100 0.030 0.000 1.050 49 Y CB 1.124 39.606 38.460 0.037 0.000 1.280 49 Y HN 0.563 nan 8.280 nan 0.000 0.474 50 K N 2.250 122.685 120.400 0.058 0.000 3.278 50 K HA -0.235 3.683 4.320 -0.670 0.000 0.270 50 K C 0.218 176.744 176.600 -0.124 0.000 0.955 50 K CA 0.937 57.169 56.287 -0.092 0.000 0.723 50 K CB -1.365 31.094 32.500 -0.069 0.000 1.382 50 K HN 0.898 nan 8.250 nan 0.000 0.461 51 V N -3.340 116.519 119.914 -0.091 0.000 0.449 51 V HA -0.453 3.265 4.120 -0.670 0.000 0.092 51 V C 1.074 177.209 176.094 0.069 0.000 2.531 51 V CA 2.609 64.905 62.300 -0.007 0.000 3.708 51 V CB -1.384 30.473 31.823 0.057 0.000 0.981 51 V HN 0.844 nan 8.190 nan 0.000 1.031 52 S N -1.672 114.007 115.700 -0.035 0.000 2.911 52 S HA 0.276 4.344 4.470 -0.670 0.000 0.261 52 S C -0.011 174.513 174.600 -0.127 0.000 1.021 52 S CA -0.029 58.151 58.200 -0.034 0.000 1.222 52 S CB 0.128 63.326 63.200 -0.003 0.000 1.171 52 S HN 0.673 nan 8.310 nan 0.000 0.669 53 N N 2.657 121.165 118.700 -0.320 0.000 2.434 53 N HA 0.283 4.621 4.740 -0.670 0.000 0.272 53 N C -0.668 174.645 175.510 -0.329 0.000 1.040 53 N CA -0.318 52.450 53.050 -0.470 0.000 0.956 53 N CB 1.052 38.905 38.487 -1.057 0.000 1.108 53 N HN 0.299 nan 8.380 nan 0.000 0.481 54 R N 1.438 121.899 120.500 -0.065 0.000 2.389 54 R HA 0.147 4.085 4.340 -0.670 0.000 0.295 54 R C 0.117 176.587 176.300 0.283 0.000 1.075 54 R CA -0.359 55.798 56.100 0.096 0.000 1.005 54 R CB 0.526 30.879 30.300 0.088 0.000 0.987 54 R HN 0.426 nan 8.270 nan 0.000 0.452 55 F N 1.471 121.542 119.950 0.202 0.000 2.496 55 F HA -0.020 4.105 4.527 -0.670 0.000 0.344 55 F C 0.932 176.797 175.800 0.109 0.000 1.155 55 F CA 0.084 58.212 58.000 0.212 0.000 1.302 55 F CB 0.911 39.981 39.000 0.117 0.000 1.159 55 F HN 0.399 nan 8.300 nan 0.000 0.595 56 S N 2.945 118.140 115.700 -0.842 0.000 2.593 56 S HA 0.311 4.379 4.470 -0.670 0.000 0.300 56 S C 1.074 175.456 174.600 -0.364 0.000 1.267 56 S CA 0.868 58.715 58.200 -0.588 0.000 1.065 56 S CB -0.544 62.232 63.200 -0.707 0.000 0.807 56 S HN 1.679 nan 8.310 nan 0.000 0.499 57 G N 2.852 111.561 108.800 -0.152 0.000 2.184 57 G HA2 -0.236 3.322 3.960 -0.670 0.000 0.264 57 G HA3 -0.236 3.322 3.960 -0.670 0.000 0.264 57 G C 0.137 175.044 174.900 0.012 0.000 0.975 57 G CA 0.164 45.231 45.100 -0.055 0.000 0.642 57 G HN 1.053 nan 8.290 nan 0.000 0.536 58 V N 3.551 123.482 119.914 0.029 0.000 2.488 58 V HA 0.417 4.135 4.120 -0.670 0.000 0.277 58 V C -0.947 175.227 176.094 0.133 0.000 1.046 58 V CA -1.176 61.166 62.300 0.071 0.000 0.986 58 V CB 1.208 33.060 31.823 0.048 0.000 0.989 58 V HN 0.258 nan 8.190 nan 0.000 0.475 59 P HA 0.106 nan 4.420 nan 0.000 0.272 59 P C 0.118 177.544 177.300 0.209 0.000 1.223 59 P CA -0.211 63.006 63.100 0.194 0.000 0.784 59 P CB 0.654 32.478 31.700 0.206 0.000 0.923 60 D N 1.881 122.344 120.400 0.105 0.000 2.378 60 D HA -0.141 4.097 4.640 -0.670 0.000 0.227 60 D C 1.352 177.668 176.300 0.027 0.000 1.012 60 D CA 0.491 54.535 54.000 0.072 0.000 0.905 60 D CB -0.422 40.400 40.800 0.035 0.000 0.895 60 D HN 0.480 nan 8.370 nan 0.000 0.532 61 R N -0.538 119.951 120.500 -0.019 0.000 2.237 61 R HA -0.000 3.938 4.340 -0.670 0.000 0.219 61 R C -0.024 176.101 176.300 -0.290 0.000 1.080 61 R CA 0.258 56.254 56.100 -0.173 0.000 0.995 61 R CB -0.627 29.518 30.300 -0.258 0.000 0.875 61 R HN 0.021 nan 8.270 nan 0.000 0.462 62 F N 2.011 121.944 119.950 -0.028 0.000 2.404 62 F HA 0.302 4.427 4.527 -0.671 0.000 0.345 62 F C 0.448 176.210 175.800 -0.062 0.000 1.110 62 F CA -0.257 57.712 58.000 -0.052 0.000 1.130 62 F CB 1.647 40.641 39.000 -0.011 0.000 1.129 62 F HN 0.096 nan 8.300 nan 0.000 0.500 63 S N 1.345 117.083 115.700 0.063 0.000 2.588 63 S HA 0.928 4.996 4.470 -0.670 0.000 0.275 63 S C -0.713 173.860 174.600 -0.046 0.000 1.130 63 S CA -0.867 57.342 58.200 0.014 0.000 0.855 63 S CB 1.778 64.970 63.200 -0.012 0.000 1.116 63 S HN 0.910 nan 8.310 nan 0.000 0.472 64 G N 0.277 109.072 108.800 -0.008 0.000 2.524 64 G HA2 0.735 4.293 3.960 -0.670 0.000 0.310 64 G HA3 0.735 4.293 3.960 -0.670 0.000 0.310 64 G C -0.736 174.219 174.900 0.092 0.000 1.279 64 G CA -0.462 44.658 45.100 0.034 0.000 0.974 64 G HN 1.553 nan 8.290 nan 0.000 0.484 65 S N -0.411 115.386 115.700 0.162 0.000 2.638 65 S HA 0.974 5.042 4.470 -0.670 0.000 0.274 65 S C 0.057 174.816 174.600 0.265 0.000 1.157 65 S CA 0.080 58.376 58.200 0.159 0.000 0.826 65 S CB 1.763 65.010 63.200 0.079 0.000 1.139 65 S HN 2.612 nan 8.310 nan 0.000 0.474 66 G N -0.036 108.878 108.800 0.190 0.000 2.343 66 G HA2 0.418 3.976 3.960 -0.670 0.000 0.562 66 G HA3 0.418 3.976 3.960 -0.670 0.000 0.562 66 G C -0.649 174.318 174.900 0.111 0.000 1.269 66 G CA -0.070 45.094 45.100 0.107 0.000 1.011 66 G HN 1.954 nan 8.290 nan 0.000 0.498 67 S N -1.465 114.135 115.700 -0.166 0.000 2.558 67 S HA 0.711 4.779 4.470 -0.670 0.000 0.277 67 S C 1.015 175.458 174.600 -0.261 0.000 1.143 67 S CA 1.313 59.489 58.200 -0.040 0.000 0.865 67 S CB 0.899 64.088 63.200 -0.018 0.000 1.102 67 S HN 2.965 nan 8.310 nan 0.000 0.454 68 G N 3.005 111.820 108.800 0.024 0.000 4.610 68 G HA2 -0.366 3.192 3.960 -0.670 0.000 0.323 68 G HA3 -0.366 3.192 3.960 -0.670 0.000 0.323 68 G C 0.943 175.849 174.900 0.011 0.000 1.377 68 G CA 1.637 46.751 45.100 0.022 0.000 1.023 68 G HN 2.028 nan 8.290 nan 0.000 0.755 69 T N -2.902 111.506 114.554 -0.244 0.000 3.043 69 T HA 0.449 4.397 4.350 -0.670 0.000 0.272 69 T C -0.001 174.424 174.700 -0.458 0.000 0.990 69 T CA 1.066 63.058 62.100 -0.180 0.000 0.897 69 T CB 0.915 69.740 68.868 -0.071 0.000 1.111 69 T HN 0.517 nan 8.240 nan 0.000 0.529 70 D N 0.418 120.237 120.400 -0.969 0.000 2.620 70 D HA 0.534 4.772 4.640 -0.670 0.000 0.252 70 D C -1.593 174.190 176.300 -0.860 0.000 1.207 70 D CA -0.333 53.286 54.000 -0.636 0.000 0.884 70 D CB 1.335 41.943 40.800 -0.321 0.000 1.262 70 D HN 0.141 nan 8.370 nan 0.000 0.552 71 F N 0.406 120.427 119.950 0.118 0.000 2.613 71 F HA 0.508 4.633 4.527 -0.670 0.000 0.314 71 F C 0.335 176.304 175.800 0.282 0.000 1.075 71 F CA -0.584 57.534 58.000 0.197 0.000 0.945 71 F CB 2.431 41.562 39.000 0.219 0.000 1.310 71 F HN -0.081 nan 8.300 nan 0.000 0.467 72 T N 2.553 117.389 114.554 0.470 0.000 2.971 72 T HA 0.523 4.471 4.350 -0.670 0.000 0.304 72 T C -1.660 173.064 174.700 0.041 0.000 1.038 72 T CA -0.463 61.792 62.100 0.258 0.000 1.007 72 T CB 1.908 70.835 68.868 0.099 0.000 1.055 72 T HN 0.490 nan 8.240 nan 0.000 0.451 73 L N 3.115 124.091 121.223 -0.411 0.000 2.309 73 L HA 0.686 4.624 4.340 -0.670 0.000 0.282 73 L C -0.711 175.899 176.870 -0.434 0.000 1.036 73 L CA -0.051 54.301 54.840 -0.814 0.000 0.806 73 L CB 0.664 41.666 42.059 -1.763 0.000 1.220 73 L HN 0.515 nan 8.230 nan 0.000 0.429 74 K N 6.146 126.366 120.400 -0.300 0.000 2.378 74 K HA 0.612 4.530 4.320 -0.670 0.000 0.252 74 K C -1.430 175.019 176.600 -0.250 0.000 0.931 74 K CA -0.566 55.584 56.287 -0.227 0.000 0.794 74 K CB 2.305 34.717 32.500 -0.147 0.000 1.181 74 K HN 0.521 nan 8.250 nan 0.000 0.425 75 I N 1.862 122.252 120.570 -0.300 0.000 2.418 75 I HA 0.068 3.836 4.170 -0.670 0.000 0.287 75 I C 1.225 177.168 176.117 -0.290 0.000 1.008 75 I CA -0.385 60.660 61.300 -0.424 0.000 1.104 75 I CB 1.982 39.674 38.000 -0.514 0.000 1.264 75 I HN 0.740 nan 8.210 nan 0.000 0.438 76 S N 5.331 120.873 115.700 -0.264 0.000 2.395 76 S HA 0.115 4.183 4.470 -0.670 0.000 0.225 76 S C 0.873 175.388 174.600 -0.141 0.000 1.027 76 S CA 0.380 58.480 58.200 -0.166 0.000 0.965 76 S CB 0.043 63.164 63.200 -0.131 0.000 0.812 76 S HN 0.675 nan 8.310 nan 0.000 0.482 77 R N 0.859 121.261 120.500 -0.163 0.000 2.575 77 R HA 0.492 4.430 4.340 -0.670 0.000 0.292 77 R C -1.776 174.443 176.300 -0.135 0.000 1.246 77 R CA -0.334 55.694 56.100 -0.120 0.000 0.973 77 R CB 2.055 32.303 30.300 -0.088 0.000 1.187 77 R HN 0.063 nan 8.270 nan 0.000 0.478 78 V N 3.235 123.080 119.914 -0.114 0.000 2.585 78 V HA 0.018 3.736 4.120 -0.670 0.000 0.296 78 V C 0.575 176.641 176.094 -0.046 0.000 1.035 78 V CA 0.510 62.754 62.300 -0.093 0.000 1.084 78 V CB 0.688 32.474 31.823 -0.060 0.000 0.953 78 V HN 0.657 nan 8.190 nan 0.000 0.483 79 E N 2.851 123.038 120.200 -0.022 0.000 2.232 79 E HA 0.558 4.506 4.350 -0.670 0.000 0.264 79 E C 0.933 177.558 176.600 0.042 0.000 0.973 79 E CA -0.310 56.097 56.400 0.011 0.000 0.849 79 E CB 1.729 31.445 29.700 0.027 0.000 1.198 79 E HN 0.629 nan 8.360 nan 0.000 0.407 80 A N 1.249 124.091 122.820 0.037 0.000 1.972 80 A HA -0.217 3.701 4.320 -0.670 0.000 0.219 80 A C 1.896 179.521 177.584 0.068 0.000 1.169 80 A CA 1.679 53.742 52.037 0.044 0.000 0.635 80 A CB -0.370 18.646 19.000 0.026 0.000 0.810 80 A HN 0.608 nan 8.150 nan 0.000 0.446 81 E N 0.676 120.922 120.200 0.077 0.000 2.265 81 E HA -0.153 3.795 4.350 -0.670 0.000 0.196 81 E C 0.765 177.454 176.600 0.149 0.000 0.996 81 E CA 1.308 57.767 56.400 0.098 0.000 0.832 81 E CB -0.205 29.555 29.700 0.100 0.000 0.756 81 E HN 0.584 nan 8.360 nan 0.000 0.491 82 D N -0.567 119.949 120.400 0.192 0.000 2.347 82 D HA 0.008 4.246 4.640 -0.670 0.000 0.213 82 D C 0.208 176.696 176.300 0.312 0.000 0.985 82 D CA 0.119 54.317 54.000 0.331 0.000 0.879 82 D CB 0.014 41.005 40.800 0.318 0.000 0.919 82 D HN 0.239 nan 8.370 nan 0.000 0.526 83 L N 0.478 121.816 121.223 0.191 0.000 2.453 83 L HA 0.406 4.344 4.340 -0.670 0.000 0.272 83 L C 1.283 178.226 176.870 0.121 0.000 1.182 83 L CA 0.271 55.213 54.840 0.170 0.000 0.858 83 L CB 0.692 42.817 42.059 0.110 0.000 1.120 83 L HN 0.087 nan 8.230 nan 0.000 0.474 84 G N 1.901 110.773 108.800 0.121 0.000 2.339 84 G HA2 0.189 3.747 3.960 -0.670 0.000 0.275 84 G HA3 0.189 3.747 3.960 -0.670 0.000 0.275 84 G C -1.753 173.151 174.900 0.007 0.000 1.323 84 G CA -0.837 44.276 45.100 0.022 0.000 0.927 84 G HN 0.332 nan 8.290 nan 0.000 0.486 85 V N 0.823 120.681 119.914 -0.094 0.000 2.370 85 V HA 0.567 4.285 4.120 -0.670 0.000 0.283 85 V C -0.953 174.986 176.094 -0.259 0.000 1.023 85 V CA -0.606 61.623 62.300 -0.119 0.000 0.857 85 V CB 0.913 32.655 31.823 -0.136 0.000 0.985 85 V HN 0.556 nan 8.190 nan 0.000 0.443 86 Y N 4.127 124.390 120.300 -0.062 0.000 2.326 86 Y HA 0.577 4.724 4.550 -0.670 0.000 0.337 86 Y C -0.374 175.533 175.900 0.012 0.000 1.023 86 Y CA -0.405 57.763 58.100 0.114 0.000 1.143 86 Y CB 1.174 39.762 38.460 0.212 0.000 1.183 86 Y HN 0.540 nan 8.280 nan 0.000 0.485 87 Y N 2.244 122.850 120.300 0.509 0.000 2.341 87 Y HA 0.434 4.581 4.550 -0.671 0.000 0.338 87 Y C 0.332 176.467 175.900 0.391 0.000 0.965 87 Y CA -1.445 56.924 58.100 0.448 0.000 1.108 87 Y CB 0.951 39.673 38.460 0.437 0.000 1.180 87 Y HN 0.742 nan 8.280 nan 0.000 0.458 88 c N 2.065 120.719 118.600 0.090 0.000 2.500 88 c HA 0.794 4.961 4.570 -0.670 0.000 0.367 88 c C -0.493 173.605 174.090 0.013 0.000 1.283 88 c CA -1.000 55.022 56.329 -0.511 0.000 2.456 88 c CB 0.211 42.006 42.510 -1.192 0.000 2.457 88 c HN 0.824 nan 8.230 nan 0.000 0.632 89 F N 1.718 121.469 119.950 -0.331 0.000 2.650 89 F HA 0.562 4.687 4.527 -0.670 0.000 0.310 89 F C -1.164 174.437 175.800 -0.331 0.000 1.112 89 F CA -0.455 57.325 58.000 -0.368 0.000 0.986 89 F CB 1.534 40.288 39.000 -0.410 0.000 1.285 89 F HN 0.868 nan 8.300 nan 0.000 0.440 90 Q N 3.420 122.502 119.800 -1.197 0.000 2.333 90 Q HA 0.686 4.624 4.340 -0.670 0.000 0.267 90 Q C -0.499 174.691 176.000 -1.350 0.000 1.012 90 Q CA -0.516 54.724 55.803 -0.938 0.000 0.824 90 Q CB 1.888 30.365 28.738 -0.434 0.000 1.290 90 Q HN 0.862 nan 8.270 nan 0.000 0.449 91 G N 1.177 109.569 108.800 -0.679 0.000 3.519 91 G HA2 0.099 3.657 3.960 -0.670 0.000 0.269 91 G HA3 0.099 3.657 3.960 -0.670 0.000 0.269 91 G C 0.375 175.115 174.900 -0.267 0.000 1.028 91 G CA -0.034 44.853 45.100 -0.354 0.000 0.809 91 G HN 0.582 nan 8.290 nan 0.000 0.521 92 S N 0.254 115.801 115.700 -0.256 0.000 2.414 92 S HA 0.108 4.176 4.470 -0.670 0.000 0.227 92 S C 0.584 174.854 174.600 -0.550 0.000 1.022 92 S CA 0.373 58.349 58.200 -0.372 0.000 0.958 92 S CB -0.001 62.921 63.200 -0.463 0.000 0.797 92 S HN 0.461 nan 8.310 nan 0.000 0.493 93 H N -0.178 118.830 119.070 -0.103 0.000 2.637 93 H HA 0.458 4.612 4.556 -0.670 0.000 0.363 93 H C -0.887 174.387 175.328 -0.091 0.000 1.131 93 H CA -0.652 55.348 56.048 -0.079 0.000 1.183 93 H CB 1.376 31.098 29.762 -0.066 0.000 1.637 93 H HN -0.086 nan 8.280 nan 0.000 0.531 94 V N 5.028 124.977 119.914 0.058 0.000 2.498 94 V HA 0.155 3.873 4.120 -0.670 0.000 0.279 94 V C -1.520 174.585 176.094 0.019 0.000 1.048 94 V CA -1.172 61.137 62.300 0.015 0.000 0.967 94 V CB 0.989 32.816 31.823 0.007 0.000 0.988 94 V HN 0.640 nan 8.190 nan 0.000 0.473 95 P HA 0.333 nan 4.420 nan 0.000 0.279 95 P C -0.553 176.729 177.300 -0.029 0.000 1.239 95 P CA -0.534 62.565 63.100 -0.000 0.000 0.789 95 P CB 0.852 32.559 31.700 0.010 0.000 0.933 96 L N 2.260 123.461 121.223 -0.037 0.000 2.525 96 L HA 0.176 4.114 4.340 -0.670 0.000 0.278 96 L C 0.986 177.796 176.870 -0.101 0.000 1.218 96 L CA 0.543 55.308 54.840 -0.125 0.000 0.878 96 L CB -0.340 41.746 42.059 0.046 0.000 1.127 96 L HN 0.580 nan 8.230 nan 0.000 0.492 97 T N -0.628 113.738 114.554 -0.313 0.000 2.912 97 T HA 0.633 4.581 4.350 -0.670 0.000 0.299 97 T C -0.683 173.885 174.700 -0.221 0.000 1.052 97 T CA -0.742 61.282 62.100 -0.126 0.000 0.996 97 T CB 1.420 70.244 68.868 -0.073 0.000 1.070 97 T HN 0.140 nan 8.240 nan 0.000 0.465 98 F N 0.844 120.853 119.950 0.098 0.000 2.432 98 F HA 0.697 4.823 4.527 -0.669 0.000 0.329 98 F C 1.383 177.263 175.800 0.134 0.000 1.076 98 F CA -0.367 57.734 58.000 0.169 0.000 1.018 98 F CB 1.389 40.457 39.000 0.114 0.000 1.201 98 F HN 1.002 nan 8.300 nan 0.000 0.489 99 G N 0.209 109.221 108.800 0.353 0.000 2.651 99 G HA2 0.370 3.928 3.960 -0.670 0.000 0.260 99 G HA3 0.370 3.928 3.960 -0.670 0.000 0.260 99 G C 0.712 175.832 174.900 0.366 0.000 1.216 99 G CA -0.088 45.174 45.100 0.270 0.000 0.913 99 G HN 0.886 nan 8.290 nan 0.000 0.535 100 A N -1.093 121.871 122.820 0.241 0.000 2.119 100 A HA 0.487 4.405 4.320 -0.670 0.000 0.217 100 A C 1.513 179.215 177.584 0.198 0.000 1.153 100 A CA 1.571 53.737 52.037 0.216 0.000 0.692 100 A CB -0.850 18.225 19.000 0.125 0.000 0.799 100 A HN 2.584 nan 8.150 nan 0.000 0.458 101 G N -2.235 106.592 108.800 0.045 0.000 3.055 101 G HA2 0.106 3.664 3.960 -0.670 0.000 0.686 101 G HA3 0.106 3.664 3.960 -0.670 0.000 0.686 101 G C -0.504 174.316 174.900 -0.134 0.000 1.087 101 G CA -0.324 44.521 45.100 -0.425 0.000 0.779 101 G HN 0.586 nan 8.290 nan 0.000 0.599 102 T N 2.235 116.750 114.554 -0.065 0.000 2.791 102 T HA 0.530 4.478 4.350 -0.670 0.000 0.288 102 T C 0.226 174.985 174.700 0.099 0.000 0.999 102 T CA -0.516 61.622 62.100 0.064 0.000 0.952 102 T CB 1.512 70.467 68.868 0.146 0.000 0.938 102 T HN 0.710 nan 8.240 nan 0.000 0.444 103 K N 3.440 123.884 120.400 0.074 0.000 2.285 103 K HA 0.425 4.343 4.320 -0.670 0.000 0.286 103 K C -0.778 175.907 176.600 0.143 0.000 1.072 103 K CA -0.774 55.575 56.287 0.104 0.000 0.913 103 K CB 0.218 32.762 32.500 0.073 0.000 1.067 103 K HN 0.353 nan 8.250 nan 0.000 0.479 104 L N 4.897 126.248 121.223 0.214 0.000 2.283 104 L HA 0.275 4.213 4.340 -0.670 0.000 0.287 104 L C -0.163 176.807 176.870 0.167 0.000 1.073 104 L CA 0.879 55.835 54.840 0.192 0.000 0.822 104 L CB 0.271 42.505 42.059 0.293 0.000 1.186 104 L HN 0.887 nan 8.230 nan 0.000 0.436 105 E N 3.345 123.634 120.200 0.149 0.000 4.369 105 E HA 0.482 4.430 4.350 -0.670 0.000 0.215 105 E C -0.794 175.899 176.600 0.154 0.000 1.019 105 E CA -0.993 55.510 56.400 0.171 0.000 1.158 105 E CB 0.897 30.741 29.700 0.241 0.000 1.929 105 E HN 0.333 nan 8.360 nan 0.000 0.426 106 K N 0.571 121.001 120.400 0.049 0.000 2.422 106 K HA 0.476 4.394 4.320 -0.670 0.000 0.251 106 K C -1.007 175.444 176.600 -0.250 0.000 0.933 106 K CA -0.511 55.765 56.287 -0.019 0.000 0.798 106 K CB 2.436 34.957 32.500 0.035 0.000 1.238 106 K HN 0.373 nan 8.250 nan 0.000 0.428 107 R N 0.041 120.176 120.500 -0.608 0.000 2.781 107 R HA 0.699 4.637 4.340 -0.670 0.000 0.268 107 R C -1.236 174.817 176.300 -0.412 0.000 1.047 107 R CA -1.123 54.678 56.100 -0.499 0.000 0.925 107 R CB 0.663 30.654 30.300 -0.515 0.000 1.246 107 R HN 0.509 nan 8.270 nan 0.000 0.456 108 A N 1.063 123.770 122.820 -0.188 0.000 2.483 108 A HA 0.182 4.100 4.320 -0.670 0.000 0.238 108 A C -0.534 177.104 177.584 0.090 0.000 1.070 108 A CA -0.080 51.941 52.037 -0.026 0.000 0.770 108 A CB -0.208 18.791 19.000 -0.002 0.000 1.008 108 A HN 0.649 nan 8.150 nan 0.000 0.497 109 D N 0.332 120.858 120.400 0.211 0.000 2.478 109 D HA 0.395 4.633 4.640 -0.670 0.000 0.234 109 D C 0.143 176.601 176.300 0.264 0.000 1.154 109 D CA 1.746 55.941 54.000 0.325 0.000 0.874 109 D CB 0.659 41.603 40.800 0.239 0.000 1.198 109 D HN 0.794 nan 8.370 nan 0.000 0.455 110 A N 0.928 123.953 122.820 0.342 0.000 2.437 110 A HA 0.647 4.565 4.320 -0.670 0.000 0.293 110 A C -0.467 177.262 177.584 0.242 0.000 1.038 110 A CA -0.650 51.534 52.037 0.246 0.000 0.708 110 A CB 1.350 20.474 19.000 0.206 0.000 1.251 110 A HN 0.547 nan 8.150 nan 0.000 0.409 111 A N 4.056 126.971 122.820 0.159 0.000 2.425 111 A HA 0.702 4.620 4.320 -0.670 0.000 0.249 111 A C -2.190 175.412 177.584 0.029 0.000 1.084 111 A CA -1.188 50.895 52.037 0.077 0.000 0.781 111 A CB -0.355 18.695 19.000 0.085 0.000 1.019 111 A HN 0.591 nan 8.150 nan 0.000 0.490 112 P HA 0.174 nan 4.420 nan 0.000 0.275 112 P C -0.439 176.888 177.300 0.045 0.000 1.228 112 P CA 0.089 63.209 63.100 0.034 0.000 0.786 112 P CB 0.571 32.180 31.700 -0.152 0.000 0.927 113 T N 2.149 116.761 114.554 0.096 0.000 2.743 113 T HA 0.306 4.254 4.350 -0.670 0.000 0.293 113 T C 0.133 174.888 174.700 0.092 0.000 0.945 113 T CA -0.257 61.890 62.100 0.078 0.000 1.030 113 T CB 0.306 69.225 68.868 0.085 0.000 0.912 113 T HN 0.094 nan 8.240 nan 0.000 0.483 114 V N 3.545 123.489 119.914 0.050 0.000 2.459 114 V HA 0.597 4.315 4.120 -0.670 0.000 0.295 114 V C -0.012 176.094 176.094 0.020 0.000 1.029 114 V CA -0.676 61.645 62.300 0.035 0.000 0.874 114 V CB 1.867 33.670 31.823 -0.033 0.000 0.985 114 V HN 0.925 nan 8.190 nan 0.000 0.438 115 S N 4.826 120.550 115.700 0.040 0.000 2.538 115 S HA 0.684 4.752 4.470 -0.670 0.000 0.288 115 S C -0.685 173.736 174.600 -0.298 0.000 1.108 115 S CA -0.406 57.723 58.200 -0.117 0.000 0.971 115 S CB 1.919 65.150 63.200 0.052 0.000 1.041 115 S HN 0.683 nan 8.310 nan 0.000 0.483 116 I N 2.696 122.971 120.570 -0.492 0.000 2.530 116 I HA 0.643 4.411 4.170 -0.670 0.000 0.297 116 I C -1.875 173.807 176.117 -0.725 0.000 1.011 116 I CA -1.125 59.973 61.300 -0.336 0.000 1.107 116 I CB 0.986 38.991 38.000 0.008 0.000 1.285 116 I HN 0.575 nan 8.210 nan 0.000 0.436 117 F N 7.066 127.014 119.950 -0.004 0.000 2.539 117 F HA 0.499 4.700 4.527 -0.543 0.000 0.328 117 F C -2.283 173.414 175.800 -0.172 0.000 1.148 117 F CA -2.103 55.822 58.000 -0.126 0.000 0.940 117 F CB 1.211 40.123 39.000 -0.148 0.000 1.194 117 F HN 0.256 nan 8.300 nan 0.000 0.438 118 P HA 0.169 nan 4.420 nan 0.000 0.271 118 P C -2.551 174.614 177.300 -0.226 0.000 1.244 118 P CA -1.168 61.683 63.100 -0.414 0.000 0.793 118 P CB -0.052 31.185 31.700 -0.773 0.000 0.984 119 P HA -0.004 nan 4.420 nan 0.000 0.265 119 P C -0.060 177.129 177.300 -0.186 0.000 1.187 119 P CA 0.381 63.288 63.100 -0.321 0.000 0.766 119 P CB 0.022 31.377 31.700 -0.575 0.000 0.820 120 S N 1.107 116.727 115.700 -0.133 0.000 2.592 120 S HA 0.128 4.196 4.470 -0.670 0.000 0.271 120 S C 1.358 175.919 174.600 -0.066 0.000 1.326 120 S CA -0.312 57.839 58.200 -0.083 0.000 1.024 120 S CB 0.592 63.751 63.200 -0.069 0.000 0.921 120 S HN 0.319 nan 8.310 nan 0.000 0.527 121 S N 1.554 117.231 115.700 -0.038 0.000 2.374 121 S HA -0.170 3.898 4.470 -0.670 0.000 0.227 121 S C 1.761 176.347 174.600 -0.024 0.000 1.037 121 S CA 1.955 60.142 58.200 -0.021 0.000 1.024 121 S CB -0.641 62.553 63.200 -0.010 0.000 0.861 121 S HN 0.855 nan 8.310 nan 0.000 0.456 122 E N 1.039 121.221 120.200 -0.030 0.000 2.058 122 E HA -0.186 3.762 4.350 -0.670 0.000 0.194 122 E C 2.197 178.776 176.600 -0.035 0.000 0.997 122 E CA 1.190 57.573 56.400 -0.029 0.000 0.801 122 E CB -0.208 29.473 29.700 -0.031 0.000 0.746 122 E HN 0.538 nan 8.360 nan 0.000 0.450 123 Q N 0.181 119.950 119.800 -0.052 0.000 2.079 123 Q HA -0.126 3.812 4.340 -0.670 0.000 0.200 123 Q C 2.150 178.118 176.000 -0.053 0.000 0.974 123 Q CA 0.948 56.714 55.803 -0.061 0.000 0.840 123 Q CB -0.044 28.639 28.738 -0.091 0.000 0.898 123 Q HN 0.288 nan 8.270 nan 0.000 0.430 124 L N 0.020 121.212 121.223 -0.051 0.000 2.042 124 L HA -0.208 3.730 4.340 -0.670 0.000 0.210 124 L C 2.461 179.329 176.870 -0.004 0.000 1.076 124 L CA 1.546 56.373 54.840 -0.022 0.000 0.749 124 L CB -0.583 41.477 42.059 0.002 0.000 0.893 124 L HN 0.265 nan 8.230 nan 0.000 0.432 125 T N -0.921 113.629 114.554 -0.007 0.000 2.759 125 T HA -0.178 3.770 4.350 -0.670 0.000 0.269 125 T C 1.914 176.611 174.700 -0.005 0.000 1.042 125 T CA 1.706 63.805 62.100 -0.003 0.000 1.140 125 T CB -0.225 68.640 68.868 -0.005 0.000 0.864 125 T HN 0.547 nan 8.240 nan 0.000 0.455 126 S N -0.094 115.599 115.700 -0.012 0.000 2.593 126 S HA 0.380 4.448 4.470 -0.670 0.000 0.217 126 S C 1.731 176.325 174.600 -0.010 0.000 0.966 126 S CA 0.601 58.793 58.200 -0.012 0.000 0.914 126 S CB 0.027 63.216 63.200 -0.018 0.000 0.776 126 S HN 0.709 nan 8.310 nan 0.000 0.523 127 G N -0.293 108.503 108.800 -0.006 0.000 2.179 127 G HA2 -0.041 3.517 3.960 -0.670 0.000 0.220 127 G HA3 -0.041 3.517 3.960 -0.670 0.000 0.220 127 G C 0.323 175.220 174.900 -0.005 0.000 0.990 127 G CA -0.274 44.827 45.100 0.001 0.000 0.646 127 G HN 1.091 nan 8.290 nan 0.000 0.517 128 G N -0.857 107.927 108.800 -0.026 0.000 2.509 128 G HA2 0.873 4.431 3.960 -0.670 0.000 0.328 128 G HA3 0.873 4.431 3.960 -0.670 0.000 0.328 128 G C -0.317 174.528 174.900 -0.092 0.000 1.194 128 G CA -0.130 44.941 45.100 -0.049 0.000 0.967 128 G HN 1.694 nan 8.290 nan 0.000 0.488 129 A N 0.331 123.067 122.820 -0.139 0.000 2.667 129 A HA 0.644 4.562 4.320 -0.670 0.000 0.291 129 A C -0.335 177.069 177.584 -0.299 0.000 1.123 129 A CA -0.418 51.447 52.037 -0.286 0.000 0.832 129 A CB 0.817 19.597 19.000 -0.368 0.000 1.396 129 A HN 0.689 nan 8.150 nan 0.000 0.401 130 S N 0.836 116.371 115.700 -0.274 0.000 2.480 130 S HA 0.594 4.661 4.470 -0.670 0.000 0.286 130 S C 0.052 174.490 174.600 -0.270 0.000 1.180 130 S CA -0.474 57.576 58.200 -0.250 0.000 1.075 130 S CB 1.427 64.522 63.200 -0.176 0.000 0.996 130 S HN 0.667 nan 8.310 nan 0.000 0.487 131 V N 3.903 123.644 119.914 -0.288 0.000 2.398 131 V HA 0.497 4.215 4.120 -0.670 0.000 0.286 131 V C -0.196 175.873 176.094 -0.041 0.000 1.026 131 V CA -0.658 61.556 62.300 -0.144 0.000 0.868 131 V CB 1.353 33.089 31.823 -0.145 0.000 0.982 131 V HN 0.647 nan 8.190 nan 0.000 0.443 132 V N 3.573 123.582 119.914 0.158 0.000 2.628 132 V HA 0.508 4.226 4.120 -0.670 0.000 0.306 132 V C -0.304 175.952 176.094 0.270 0.000 1.045 132 V CA -0.495 61.884 62.300 0.132 0.000 0.905 132 V CB 1.934 33.667 31.823 -0.150 0.000 0.997 132 V HN 1.014 nan 8.190 nan 0.000 0.436 133 c N 5.678 124.390 118.600 0.186 0.000 2.396 133 c HA 0.741 4.909 4.570 -0.670 0.000 0.321 133 c C -0.890 173.178 174.090 -0.037 0.000 1.233 133 c CA -0.659 55.688 56.329 0.031 0.000 1.440 133 c CB 0.073 42.505 42.510 -0.130 0.000 2.110 133 c HN 0.664 nan 8.230 nan 0.000 0.473 134 F N 5.862 125.952 119.950 0.233 0.000 2.408 134 F HA 0.665 5.129 4.527 -0.106 0.000 0.344 134 F C -0.037 175.827 175.800 0.106 0.000 1.112 134 F CA -0.989 57.114 58.000 0.172 0.000 1.096 134 F CB 1.247 40.380 39.000 0.222 0.000 1.129 134 F HN 0.265 nan 8.300 nan 0.000 0.486 135 L N 4.759 126.169 121.223 0.310 0.000 2.366 135 L HA 0.415 4.353 4.340 -0.670 0.000 0.266 135 L C -0.597 176.506 176.870 0.388 0.000 1.010 135 L CA -0.365 54.608 54.840 0.221 0.000 0.879 135 L CB 0.505 42.602 42.059 0.063 0.000 1.228 135 L HN 0.406 nan 8.230 nan 0.000 0.439 136 N N 1.954 120.840 118.700 0.310 0.000 2.361 136 N HA 0.380 4.718 4.740 -0.670 0.000 0.302 136 N C -0.251 175.383 175.510 0.206 0.000 1.074 136 N CA -0.789 52.399 53.050 0.230 0.000 0.850 136 N CB 1.352 39.911 38.487 0.119 0.000 1.228 136 N HN 0.416 nan 8.380 nan 0.000 0.491 137 N N -0.180 118.553 118.700 0.056 0.000 2.727 137 N HA -0.209 4.129 4.740 -0.670 0.000 0.251 137 N C -1.261 174.297 175.510 0.079 0.000 1.040 137 N CA 0.563 53.611 53.050 -0.003 0.000 0.712 137 N CB -1.549 36.952 38.487 0.022 0.000 0.912 137 N HN 0.469 nan 8.380 nan 0.000 0.545 138 F N -1.850 118.156 119.950 0.092 0.000 2.497 138 F HA 0.843 4.962 4.527 -0.681 0.000 0.331 138 F C -0.154 175.824 175.800 0.296 0.000 1.060 138 F CA -1.390 56.641 58.000 0.051 0.000 0.989 138 F CB 1.152 39.993 39.000 -0.265 0.000 1.245 138 F HN 0.017 nan 8.300 nan 0.000 0.486 139 Y N 1.904 122.464 120.300 0.433 0.000 2.480 139 Y HA 0.462 4.609 4.550 -0.671 0.000 0.329 139 Y C -2.943 173.259 175.900 0.503 0.000 1.127 139 Y CA -2.394 55.977 58.100 0.452 0.000 1.037 139 Y CB 2.289 40.907 38.460 0.263 0.000 1.320 139 Y HN 0.506 nan 8.280 nan 0.000 0.446 140 P HA 0.086 nan 4.420 nan 0.000 0.274 140 P C -0.299 176.918 177.300 -0.138 0.000 1.260 140 P CA -0.049 62.527 63.100 -0.873 0.000 0.793 140 P CB 0.942 32.300 31.700 -0.570 0.000 1.048 141 K N -0.505 119.637 120.400 -0.429 0.000 2.365 141 K HA -0.007 3.911 4.320 -0.670 0.000 0.199 141 K C -0.113 176.500 176.600 0.021 0.000 1.045 141 K CA 0.713 56.739 56.287 -0.434 0.000 0.962 141 K CB -0.379 31.359 32.500 -1.269 0.000 0.759 141 K HN 0.305 nan 8.250 nan 0.000 0.469 142 D N 1.883 122.252 120.400 -0.052 0.000 2.401 142 D HA 0.175 4.413 4.640 -0.670 0.000 0.254 142 D C -0.337 175.992 176.300 0.048 0.000 1.192 142 D CA 0.412 54.390 54.000 -0.036 0.000 0.885 142 D CB 1.109 41.844 40.800 -0.107 0.000 1.147 142 D HN 0.230 nan 8.370 nan 0.000 0.478 143 I N 1.671 122.273 120.570 0.053 0.000 2.908 143 I HA 0.215 3.983 4.170 -0.670 0.000 0.300 143 I C -1.705 174.441 176.117 0.048 0.000 1.385 143 I CA -0.667 60.635 61.300 0.002 0.000 1.004 143 I CB 2.298 40.145 38.000 -0.256 0.000 1.309 143 I HN 0.163 nan 8.210 nan 0.000 0.449 144 N N 4.109 122.812 118.700 0.005 0.000 2.242 144 N HA 0.570 4.908 4.740 -0.670 0.000 0.292 144 N C -1.817 173.681 175.510 -0.021 0.000 1.125 144 N CA -0.355 52.716 53.050 0.035 0.000 0.783 144 N CB 3.083 41.585 38.487 0.025 0.000 1.558 144 N HN 0.313 nan 8.380 nan 0.000 0.472 145 V N 1.039 120.950 119.914 -0.006 0.000 2.628 145 V HA 0.557 4.275 4.120 -0.670 0.000 0.306 145 V C -0.876 175.166 176.094 -0.086 0.000 1.045 145 V CA -0.515 61.725 62.300 -0.101 0.000 0.905 145 V CB 1.919 33.661 31.823 -0.134 0.000 0.997 145 V HN 0.619 nan 8.190 nan 0.000 0.436 146 K N 5.107 125.399 120.400 -0.181 0.000 2.507 146 K HA 0.425 4.343 4.320 -0.670 0.000 0.251 146 K C -1.893 174.587 176.600 -0.200 0.000 0.943 146 K CA -0.593 55.637 56.287 -0.095 0.000 0.794 146 K CB 1.464 33.936 32.500 -0.048 0.000 1.188 146 K HN 0.702 nan 8.250 nan 0.000 0.428 147 W N 3.302 124.599 121.300 -0.005 0.000 2.376 147 W HA 0.406 4.627 4.660 -0.733 0.000 0.322 147 W C -0.127 176.374 176.519 -0.029 0.000 1.160 147 W CA -0.374 56.967 57.345 -0.007 0.000 1.218 147 W CB 1.282 30.747 29.460 0.008 0.000 1.205 147 W HN 0.279 nan 8.180 nan 0.000 0.559 148 K N 3.323 123.844 120.400 0.202 0.000 2.422 148 K HA 0.635 4.553 4.320 -0.670 0.000 0.251 148 K C -1.125 175.475 176.600 0.000 0.000 0.933 148 K CA -0.872 55.453 56.287 0.064 0.000 0.798 148 K CB 2.359 34.853 32.500 -0.010 0.000 1.238 148 K HN 0.318 nan 8.250 nan 0.000 0.428 149 I N 2.376 122.874 120.570 -0.121 0.000 2.418 149 I HA 0.129 3.897 4.170 -0.670 0.000 0.287 149 I C -0.646 175.296 176.117 -0.293 0.000 1.008 149 I CA -0.507 60.592 61.300 -0.335 0.000 1.104 149 I CB 1.712 39.465 38.000 -0.413 0.000 1.264 149 I HN 0.684 nan 8.210 nan 0.000 0.438 150 D N 5.368 125.585 120.400 -0.305 0.000 2.751 150 D HA -0.202 4.036 4.640 -0.670 0.000 0.233 150 D C 1.115 177.348 176.300 -0.112 0.000 1.149 150 D CA 1.732 55.630 54.000 -0.169 0.000 0.682 150 D CB -0.921 39.836 40.800 -0.073 0.000 1.068 150 D HN 1.144 nan 8.370 nan 0.000 0.429 151 G N -1.520 107.213 108.800 -0.112 0.000 2.225 151 G HA2 -0.282 3.276 3.960 -0.670 0.000 0.254 151 G HA3 -0.282 3.276 3.960 -0.670 0.000 0.254 151 G C 0.339 175.206 174.900 -0.056 0.000 0.988 151 G CA 0.665 45.722 45.100 -0.072 0.000 0.625 151 G HN 1.179 nan 8.290 nan 0.000 0.527 152 S N -0.050 115.612 115.700 -0.063 0.000 2.549 152 S HA 0.661 4.729 4.470 -0.670 0.000 0.297 152 S C -0.114 174.467 174.600 -0.032 0.000 1.115 152 S CA -0.110 58.065 58.200 -0.043 0.000 1.059 152 S CB 2.597 65.772 63.200 -0.041 0.000 1.046 152 S HN 0.611 nan 8.310 nan 0.000 0.506 153 E N 1.396 121.591 120.200 -0.009 0.000 2.452 153 E HA -0.024 3.924 4.350 -0.670 0.000 0.261 153 E C -0.373 176.240 176.600 0.021 0.000 0.987 153 E CA -0.009 56.402 56.400 0.019 0.000 0.926 153 E CB 0.489 30.202 29.700 0.022 0.000 0.934 153 E HN 0.492 nan 8.360 nan 0.000 0.452 154 R N 3.498 124.036 120.500 0.063 0.000 2.320 154 R HA 0.044 3.982 4.340 -0.670 0.000 0.319 154 R C 0.680 177.026 176.300 0.077 0.000 0.969 154 R CA -0.156 55.970 56.100 0.044 0.000 0.857 154 R CB 0.913 31.224 30.300 0.019 0.000 1.160 154 R HN 0.770 nan 8.270 nan 0.000 0.491 155 Q N 1.900 121.729 119.800 0.049 0.000 2.376 155 Q HA 0.094 4.032 4.340 -0.670 0.000 0.206 155 Q C -0.320 175.707 176.000 0.044 0.000 0.921 155 Q CA 0.341 56.181 55.803 0.061 0.000 0.911 155 Q CB 0.468 29.234 28.738 0.047 0.000 1.032 155 Q HN 0.266 nan 8.270 nan 0.000 0.510 156 N N 0.300 119.009 118.700 0.016 0.000 2.456 156 N HA 0.362 4.700 4.740 -0.670 0.000 0.296 156 N C 0.164 175.653 175.510 -0.035 0.000 1.102 156 N CA 0.634 53.684 53.050 -0.000 0.000 0.924 156 N CB 1.604 40.090 38.487 -0.001 0.000 1.186 156 N HN 0.361 nan 8.380 nan 0.000 0.492 157 G N -0.504 108.272 108.800 -0.039 0.000 2.141 157 G HA2 -0.221 3.337 3.960 -0.670 0.000 0.231 157 G HA3 -0.221 3.337 3.960 -0.670 0.000 0.231 157 G C -0.443 174.385 174.900 -0.121 0.000 0.984 157 G CA -0.030 45.024 45.100 -0.077 0.000 0.660 157 G HN 0.428 nan 8.290 nan 0.000 0.525 158 V N 1.288 121.156 119.914 -0.077 0.000 2.427 158 V HA 0.730 4.448 4.120 -0.670 0.000 0.286 158 V C 0.537 176.628 176.094 -0.005 0.000 1.034 158 V CA -0.588 61.671 62.300 -0.068 0.000 0.893 158 V CB 1.749 33.599 31.823 0.045 0.000 0.982 158 V HN 0.295 nan 8.190 nan 0.000 0.452 159 L N 5.006 126.219 121.223 -0.017 0.000 2.365 159 L HA 0.640 4.578 4.340 -0.670 0.000 0.273 159 L C -0.492 176.358 176.870 -0.034 0.000 1.000 159 L CA -0.515 54.323 54.840 -0.003 0.000 0.819 159 L CB 2.150 44.201 42.059 -0.014 0.000 1.284 159 L HN 0.593 nan 8.230 nan 0.000 0.418 160 N N 1.061 119.701 118.700 -0.099 0.000 2.272 160 N HA 0.518 4.856 4.740 -0.670 0.000 0.305 160 N C -1.297 173.928 175.510 -0.476 0.000 1.103 160 N CA -0.458 52.363 53.050 -0.381 0.000 0.791 160 N CB 2.400 40.492 38.487 -0.658 0.000 1.356 160 N HN 0.404 nan 8.380 nan 0.000 0.486 161 S N 0.577 115.935 115.700 -0.569 0.000 2.547 161 S HA 0.647 4.715 4.470 -0.670 0.000 0.281 161 S C -1.787 172.627 174.600 -0.311 0.000 1.118 161 S CA -0.703 57.335 58.200 -0.269 0.000 0.947 161 S CB 0.803 63.980 63.200 -0.037 0.000 1.053 161 S HN 0.402 nan 8.310 nan 0.000 0.482 162 W N 3.350 124.732 121.300 0.135 0.000 2.739 162 W HA 0.305 4.587 4.660 -0.630 0.000 0.331 162 W C 0.361 176.958 176.519 0.129 0.000 1.049 162 W CA -0.784 56.655 57.345 0.156 0.000 1.234 162 W CB 1.572 31.126 29.460 0.155 0.000 1.404 162 W HN 0.774 nan 8.180 nan 0.000 0.477 163 T N -0.858 113.882 114.554 0.311 0.000 2.860 163 T HA 0.138 4.086 4.350 -0.670 0.000 0.299 163 T C 0.157 175.000 174.700 0.238 0.000 1.045 163 T CA -0.453 61.764 62.100 0.196 0.000 1.071 163 T CB 1.414 70.334 68.868 0.087 0.000 0.985 163 T HN 0.178 nan 8.240 nan 0.000 0.537 164 D N 0.627 121.117 120.400 0.150 0.000 2.377 164 D HA 0.126 4.364 4.640 -0.670 0.000 0.245 164 D C 0.408 176.703 176.300 -0.009 0.000 1.196 164 D CA -0.330 53.753 54.000 0.139 0.000 0.962 164 D CB 0.438 41.288 40.800 0.084 0.000 1.127 164 D HN 0.728 nan 8.370 nan 0.000 0.471 165 Q N 0.692 120.422 119.800 -0.118 0.000 2.286 165 Q HA -0.042 3.896 4.340 -0.670 0.000 0.290 165 Q C -0.681 175.147 176.000 -0.288 0.000 1.049 165 Q CA -0.006 55.473 55.803 -0.541 0.000 0.923 165 Q CB 0.475 28.964 28.738 -0.415 0.000 1.183 165 Q HN 0.260 nan 8.270 nan 0.000 0.383 166 D N 1.291 121.501 120.400 -0.317 0.000 2.425 166 D HA -0.026 4.212 4.640 -0.670 0.000 0.247 166 D C 0.838 177.060 176.300 -0.129 0.000 1.147 166 D CA 0.548 54.441 54.000 -0.177 0.000 0.879 166 D CB 0.924 41.626 40.800 -0.164 0.000 1.179 166 D HN 0.604 nan 8.370 nan 0.000 0.456 167 S N 3.328 118.978 115.700 -0.084 0.000 2.419 167 S HA -0.177 3.891 4.470 -0.670 0.000 0.233 167 S C 1.452 176.018 174.600 -0.057 0.000 1.016 167 S CA 0.796 58.961 58.200 -0.058 0.000 0.974 167 S CB -0.055 63.122 63.200 -0.038 0.000 0.786 167 S HN 0.504 nan 8.310 nan 0.000 0.492 168 K N 1.032 121.395 120.400 -0.062 0.000 2.141 168 K HA 0.033 3.951 4.320 -0.670 0.000 0.202 168 K C 1.203 177.765 176.600 -0.063 0.000 1.045 168 K CA 1.250 57.505 56.287 -0.054 0.000 0.971 168 K CB -0.025 32.447 32.500 -0.047 0.000 0.795 168 K HN 0.559 nan 8.250 nan 0.000 0.459 169 D N -1.339 119.013 120.400 -0.080 0.000 2.469 169 D HA 0.071 4.309 4.640 -0.670 0.000 0.213 169 D C -0.088 176.144 176.300 -0.114 0.000 1.135 169 D CA 0.001 53.952 54.000 -0.082 0.000 0.834 169 D CB 0.629 41.390 40.800 -0.064 0.000 1.009 169 D HN -0.103 nan 8.370 nan 0.000 0.507 170 S N -0.814 114.799 115.700 -0.145 0.000 3.270 170 S HA -0.196 3.872 4.470 -0.670 0.000 0.293 170 S C 0.687 175.155 174.600 -0.219 0.000 1.278 170 S CA 1.205 59.292 58.200 -0.188 0.000 1.038 170 S CB -2.574 60.524 63.200 -0.169 0.000 1.218 170 S HN 0.867 nan 8.310 nan 0.000 0.659 171 T N -1.176 113.253 114.554 -0.207 0.000 2.862 171 T HA 0.702 4.650 4.350 -0.670 0.000 0.276 171 T C -0.171 174.230 174.700 -0.498 0.000 0.974 171 T CA -0.506 61.490 62.100 -0.173 0.000 0.966 171 T CB 0.806 69.623 68.868 -0.084 0.000 1.072 171 T HN 0.195 nan 8.240 nan 0.000 0.538 172 Y N -0.815 119.270 120.300 -0.357 0.000 2.549 172 Y HA 0.658 4.803 4.550 -0.675 0.000 0.339 172 Y C 0.511 175.898 175.900 -0.855 0.000 1.053 172 Y CA -0.822 56.950 58.100 -0.546 0.000 1.105 172 Y CB 2.597 40.690 38.460 -0.612 0.000 1.258 172 Y HN 0.799 nan 8.280 nan 0.000 0.478 173 S N 2.105 117.672 115.700 -0.220 0.000 2.588 173 S HA 0.704 4.772 4.470 -0.670 0.000 0.275 173 S C -1.390 173.387 174.600 0.295 0.000 1.130 173 S CA -0.939 57.281 58.200 0.032 0.000 0.855 173 S CB 2.194 65.411 63.200 0.028 0.000 1.116 173 S HN 0.655 nan 8.310 nan 0.000 0.472 174 M N 1.689 121.518 119.600 0.382 0.000 2.484 174 M HA 0.641 4.719 4.480 -0.670 0.000 0.289 174 M C -1.653 174.739 176.300 0.154 0.000 1.206 174 M CA -0.312 55.090 55.300 0.170 0.000 0.892 174 M CB 2.155 34.850 32.600 0.159 0.000 1.712 174 M HN 0.634 nan 8.290 nan 0.000 0.462 175 S N 1.833 117.554 115.700 0.035 0.000 2.532 175 S HA 0.699 4.767 4.470 -0.670 0.000 0.299 175 S C -1.492 173.099 174.600 -0.015 0.000 1.105 175 S CA -0.441 57.858 58.200 0.166 0.000 1.018 175 S CB 1.780 65.153 63.200 0.289 0.000 1.021 175 S HN 0.727 nan 8.310 nan 0.000 0.483 176 S N 2.880 118.622 115.700 0.070 0.000 2.532 176 S HA 0.750 4.818 4.470 -0.670 0.000 0.299 176 S C -1.112 173.647 174.600 0.265 0.000 1.105 176 S CA -0.360 57.933 58.200 0.156 0.000 1.018 176 S CB 1.378 64.746 63.200 0.279 0.000 1.021 176 S HN 0.741 nan 8.310 nan 0.000 0.483 177 T N 4.618 119.240 114.554 0.113 0.000 2.841 177 T HA 0.432 4.380 4.350 -0.670 0.000 0.285 177 T C -1.073 173.457 174.700 -0.283 0.000 0.991 177 T CA -0.424 61.643 62.100 -0.055 0.000 0.966 177 T CB 1.163 69.984 68.868 -0.078 0.000 0.962 177 T HN 0.525 nan 8.240 nan 0.000 0.438 178 L N 3.960 124.768 121.223 -0.692 0.000 2.257 178 L HA 0.558 4.496 4.340 -0.670 0.000 0.290 178 L C -0.234 176.374 176.870 -0.437 0.000 1.044 178 L CA 0.273 54.647 54.840 -0.776 0.000 0.810 178 L CB 0.733 41.939 42.059 -1.421 0.000 1.193 178 L HN 0.576 nan 8.230 nan 0.000 0.425 179 T N 6.703 121.094 114.554 -0.272 0.000 2.758 179 T HA 0.613 4.561 4.350 -0.670 0.000 0.285 179 T C -0.158 174.462 174.700 -0.133 0.000 0.981 179 T CA -0.280 61.708 62.100 -0.186 0.000 0.965 179 T CB 0.629 69.418 68.868 -0.131 0.000 0.927 179 T HN 0.446 nan 8.240 nan 0.000 0.448 180 L N 2.161 123.318 121.223 -0.110 0.000 2.286 180 L HA 0.641 4.579 4.340 -0.670 0.000 0.265 180 L C 1.074 177.935 176.870 -0.015 0.000 1.012 180 L CA -1.345 53.476 54.840 -0.032 0.000 0.818 180 L CB 1.660 43.743 42.059 0.039 0.000 1.337 180 L HN 0.613 nan 8.230 nan 0.000 0.438 181 T N -3.134 111.435 114.554 0.026 0.000 2.860 181 T HA 0.096 4.044 4.350 -0.670 0.000 0.299 181 T C 0.844 175.589 174.700 0.074 0.000 1.045 181 T CA -0.497 61.623 62.100 0.033 0.000 1.071 181 T CB 1.243 70.135 68.868 0.039 0.000 0.985 181 T HN 0.705 nan 8.240 nan 0.000 0.537 182 K N 0.251 120.690 120.400 0.064 0.000 2.097 182 K HA -0.201 3.717 4.320 -0.670 0.000 0.206 182 K C 1.701 178.389 176.600 0.147 0.000 1.049 182 K CA 1.784 58.141 56.287 0.116 0.000 0.933 182 K CB -0.364 32.181 32.500 0.076 0.000 0.717 182 K HN 0.734 nan 8.250 nan 0.000 0.442 183 D N 0.764 121.220 120.400 0.094 0.000 2.104 183 D HA -0.203 4.035 4.640 -0.670 0.000 0.194 183 D C 1.798 178.159 176.300 0.100 0.000 0.994 183 D CA 1.435 55.481 54.000 0.077 0.000 0.830 183 D CB 0.045 40.875 40.800 0.050 0.000 0.959 183 D HN 0.363 nan 8.370 nan 0.000 0.452 184 E N -1.544 118.737 120.200 0.135 0.000 2.072 184 E HA -0.226 3.722 4.350 -0.670 0.000 0.191 184 E C 2.050 178.833 176.600 0.304 0.000 0.985 184 E CA 0.674 57.195 56.400 0.202 0.000 0.801 184 E CB -0.332 29.482 29.700 0.190 0.000 0.750 184 E HN 0.370 nan 8.360 nan 0.000 0.452 185 Y N 1.674 122.064 120.300 0.150 0.000 2.165 185 Y HA -0.189 3.970 4.550 -0.652 0.000 0.286 185 Y C 1.591 177.618 175.900 0.212 0.000 1.155 185 Y CA 2.038 60.244 58.100 0.177 0.000 1.164 185 Y CB -0.018 38.451 38.460 0.014 0.000 0.978 185 Y HN 0.095 nan 8.280 nan 0.000 0.513 186 E N -0.458 119.760 120.200 0.029 0.000 2.427 186 E HA -0.116 3.832 4.350 -0.670 0.000 0.196 186 E C 2.034 178.591 176.600 -0.072 0.000 1.028 186 E CA 0.274 56.630 56.400 -0.074 0.000 0.864 186 E CB -0.028 29.678 29.700 0.011 0.000 0.813 186 E HN 0.423 nan 8.360 nan 0.000 0.514 187 R N 0.251 120.717 120.500 -0.058 0.000 2.254 187 R HA 0.018 3.956 4.340 -0.670 0.000 0.195 187 R C 0.478 176.537 176.300 -0.401 0.000 0.957 187 R CA 0.357 56.337 56.100 -0.200 0.000 1.024 187 R CB 0.402 30.574 30.300 -0.215 0.000 0.952 187 R HN 0.116 nan 8.270 nan 0.000 0.484 188 H N -1.611 117.438 119.070 -0.036 0.000 2.754 188 H HA 0.213 4.367 4.556 -0.670 0.000 0.352 188 H C -0.267 174.980 175.328 -0.135 0.000 1.213 188 H CA -0.648 55.335 56.048 -0.108 0.000 1.244 188 H CB 2.016 31.684 29.762 -0.156 0.000 1.843 188 H HN -0.034 nan 8.280 nan 0.000 0.587 189 N N -0.839 117.791 118.700 -0.117 0.000 2.509 189 N HA -0.070 4.268 4.740 -0.670 0.000 0.254 189 N C -0.275 175.113 175.510 -0.203 0.000 1.064 189 N CA 0.136 53.132 53.050 -0.089 0.000 0.865 189 N CB 0.710 39.163 38.487 -0.055 0.000 1.659 189 N HN 0.331 nan 8.380 nan 0.000 0.495 190 S N 0.089 115.567 115.700 -0.370 0.000 2.452 190 S HA 0.376 4.444 4.470 -0.670 0.000 0.284 190 S C -1.443 172.763 174.600 -0.657 0.000 1.171 190 S CA -0.404 57.584 58.200 -0.354 0.000 1.064 190 S CB -0.198 62.873 63.200 -0.215 0.000 0.967 190 S HN 0.211 nan 8.310 nan 0.000 0.484 191 Y N 2.718 122.768 120.300 -0.416 0.000 2.341 191 Y HA 0.456 4.610 4.550 -0.661 0.000 0.338 191 Y C 0.522 176.291 175.900 -0.218 0.000 0.965 191 Y CA -0.657 57.236 58.100 -0.346 0.000 1.108 191 Y CB 2.371 40.470 38.460 -0.602 0.000 1.180 191 Y HN 0.504 nan 8.280 nan 0.000 0.458 192 T N 2.982 117.595 114.554 0.099 0.000 2.881 192 T HA 0.445 4.393 4.350 -0.670 0.000 0.290 192 T C -1.038 173.602 174.700 -0.100 0.000 1.000 192 T CA -0.707 61.393 62.100 0.001 0.000 0.978 192 T CB 0.453 69.293 68.868 -0.048 0.000 0.997 192 T HN 0.773 nan 8.240 nan 0.000 0.443 193 c N 2.490 120.896 118.600 -0.323 0.000 2.379 193 c HA 0.816 4.984 4.570 -0.670 0.000 0.323 193 c C -0.374 173.483 174.090 -0.388 0.000 1.262 193 c CA -0.817 55.090 56.329 -0.703 0.000 1.581 193 c CB 0.309 42.100 42.510 -1.199 0.000 2.221 193 c HN 0.898 nan 8.230 nan 0.000 0.497 194 E N 2.013 121.998 120.200 -0.357 0.000 2.191 194 E HA 0.602 4.550 4.350 -0.670 0.000 0.263 194 E C -0.606 175.877 176.600 -0.196 0.000 0.881 194 E CA -0.301 55.972 56.400 -0.211 0.000 0.757 194 E CB 2.172 31.784 29.700 -0.145 0.000 1.147 194 E HN 0.971 nan 8.360 nan 0.000 0.414 195 A N 2.703 125.431 122.820 -0.154 0.000 2.304 195 A HA 0.547 4.465 4.320 -0.670 0.000 0.323 195 A C -0.295 177.236 177.584 -0.088 0.000 1.195 195 A CA -0.491 51.463 52.037 -0.139 0.000 0.826 195 A CB 1.029 19.933 19.000 -0.159 0.000 1.184 195 A HN 0.468 nan 8.150 nan 0.000 0.496 196 T N 3.230 117.742 114.554 -0.069 0.000 2.770 196 T HA 0.582 4.530 4.350 -0.670 0.000 0.283 196 T C -0.705 174.001 174.700 0.010 0.000 0.988 196 T CA -0.079 62.003 62.100 -0.030 0.000 0.957 196 T CB 0.313 69.161 68.868 -0.032 0.000 0.930 196 T HN 0.727 nan 8.240 nan 0.000 0.443 197 H N 1.949 120.959 119.070 -0.100 0.000 3.079 197 H HA 0.201 4.358 4.556 -0.666 0.000 0.356 197 H C 0.522 175.820 175.328 -0.050 0.000 1.221 197 H CA -0.689 55.297 56.048 -0.103 0.000 1.185 197 H CB 1.786 31.460 29.762 -0.146 0.000 1.882 197 H HN 0.631 nan 8.280 nan 0.000 0.543 198 K N 0.408 120.497 120.400 -0.518 0.000 2.360 198 K HA -0.095 3.823 4.320 -0.670 0.000 0.201 198 K C 1.150 177.686 176.600 -0.106 0.000 1.046 198 K CA 1.995 58.121 56.287 -0.268 0.000 0.945 198 K CB -0.157 32.171 32.500 -0.285 0.000 0.750 198 K HN 0.457 nan 8.250 nan 0.000 0.464 199 T N -2.305 112.254 114.554 0.009 0.000 3.113 199 T HA -0.010 3.938 4.350 -0.670 0.000 0.263 199 T C 0.639 175.393 174.700 0.090 0.000 1.143 199 T CA 0.239 62.418 62.100 0.132 0.000 1.090 199 T CB 0.017 69.056 68.868 0.286 0.000 0.922 199 T HN 0.187 nan 8.240 nan 0.000 0.521 200 S N 0.182 115.918 115.700 0.061 0.000 2.536 200 S HA 0.456 4.524 4.470 -0.670 0.000 0.271 200 S C 0.973 175.580 174.600 0.010 0.000 1.134 200 S CA -0.155 58.066 58.200 0.035 0.000 0.897 200 S CB 1.726 64.948 63.200 0.037 0.000 1.094 200 S HN 0.360 nan 8.310 nan 0.000 0.473 201 T N 0.470 115.026 114.554 0.004 0.000 3.023 201 T HA 0.162 4.110 4.350 -0.670 0.000 0.266 201 T C 0.843 175.539 174.700 -0.007 0.000 1.093 201 T CA 0.743 62.840 62.100 -0.005 0.000 1.129 201 T CB -0.422 68.444 68.868 -0.004 0.000 0.899 201 T HN 0.782 nan 8.240 nan 0.000 0.491 202 S N 1.630 117.327 115.700 -0.005 0.000 2.532 202 S HA 0.679 4.747 4.470 -0.670 0.000 0.301 202 S C -3.126 171.466 174.600 -0.012 0.000 1.083 202 S CA -1.824 56.370 58.200 -0.010 0.000 1.025 202 S CB 1.837 65.031 63.200 -0.009 0.000 1.056 202 S HN 0.077 nan 8.310 nan 0.000 0.494 203 P HA 0.212 nan 4.420 nan 0.000 0.269 203 P C -0.546 176.732 177.300 -0.036 0.000 1.215 203 P CA -0.450 62.630 63.100 -0.034 0.000 0.780 203 P CB 0.252 31.923 31.700 -0.048 0.000 0.898 204 I N 2.418 122.962 120.570 -0.044 0.000 2.471 204 I HA 0.098 3.866 4.170 -0.670 0.000 0.286 204 I C 0.388 176.463 176.117 -0.069 0.000 1.079 204 I CA -0.336 60.936 61.300 -0.047 0.000 1.398 204 I CB 0.400 38.371 38.000 -0.048 0.000 1.403 204 I HN 0.045 nan 8.210 nan 0.000 0.530 205 V N 7.812 127.691 119.914 -0.059 0.000 2.409 205 V HA 0.426 4.144 4.120 -0.670 0.000 0.291 205 V C 0.121 176.179 176.094 -0.061 0.000 1.020 205 V CA -0.856 61.402 62.300 -0.071 0.000 0.848 205 V CB 1.877 33.667 31.823 -0.054 0.000 0.990 205 V HN 0.554 nan 8.190 nan 0.000 0.430 206 K N 2.952 123.304 120.400 -0.079 0.000 2.345 206 K HA 0.776 4.694 4.320 -0.670 0.000 0.255 206 K C -0.851 175.738 176.600 -0.018 0.000 0.934 206 K CA -0.364 55.895 56.287 -0.048 0.000 0.801 206 K CB 2.264 34.723 32.500 -0.068 0.000 1.137 206 K HN 0.684 nan 8.250 nan 0.000 0.424 207 S N 1.730 117.452 115.700 0.037 0.000 2.627 207 S HA 0.790 4.858 4.470 -0.670 0.000 0.283 207 S C -1.104 173.612 174.600 0.192 0.000 1.127 207 S CA -0.874 57.359 58.200 0.055 0.000 0.863 207 S CB 1.247 64.444 63.200 -0.004 0.000 1.121 207 S HN 0.533 nan 8.310 nan 0.000 0.479 208 F N -0.722 119.293 119.950 0.109 0.000 2.686 208 F HA 0.695 4.815 4.527 -0.678 0.000 0.311 208 F C -1.481 174.419 175.800 0.166 0.000 1.128 208 F CA -1.024 57.043 58.000 0.112 0.000 0.946 208 F CB 1.054 40.115 39.000 0.102 0.000 1.336 208 F HN 0.319 nan 8.300 nan 0.000 0.457 209 N N 2.142 121.024 118.700 0.304 0.000 2.424 209 N HA 0.276 4.614 4.740 -0.670 0.000 0.271 209 N C 0.702 176.448 175.510 0.393 0.000 0.985 209 N CA -0.654 52.522 53.050 0.209 0.000 0.921 209 N CB 2.211 40.766 38.487 0.115 0.000 1.149 209 N HN 0.890 nan 8.380 nan 0.000 0.492 210 R N 2.893 123.623 120.500 0.382 0.000 2.113 210 R HA -0.210 3.728 4.340 -0.670 0.000 0.244 210 R C 1.377 177.790 176.300 0.188 0.000 1.142 210 R CA 1.835 58.145 56.100 0.350 0.000 0.953 210 R CB -0.053 30.273 30.300 0.043 0.000 0.860 210 R HN 0.630 nan 8.270 nan 0.000 0.438 211 N N 0.481 119.248 118.700 0.112 0.000 2.364 211 N HA -0.190 4.148 4.740 -0.670 0.000 0.183 211 N C 0.608 176.164 175.510 0.077 0.000 1.022 211 N CA 1.495 54.584 53.050 0.066 0.000 0.883 211 N CB -0.151 38.356 38.487 0.034 0.000 0.965 211 N HN 0.518 nan 8.380 nan 0.000 0.438 212 E N -0.247 120.017 120.200 0.107 0.000 2.478 212 E HA 0.112 4.060 4.350 -0.670 0.000 0.194 212 E C 0.414 177.066 176.600 0.087 0.000 1.045 212 E CA -0.303 56.152 56.400 0.091 0.000 0.868 212 E CB 0.321 30.080 29.700 0.098 0.000 0.885 212 E HN 0.310 nan 8.360 nan 0.000 0.505 213 C N 0.000 119.365 119.300 0.108 0.000 2.653 213 C HA 0.000 4.058 4.460 -0.670 0.000 0.325 213 C CA 0.000 59.057 59.018 0.065 0.000 1.963 213 C CB 0.000 27.784 27.740 0.073 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568