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 3eyu_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 0.000 176.266 176.300 -0.056 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 2 V N 1.414 121.290 119.914 -0.064 0.000 2.488 2 V HA 0.349 3.640 4.120 -1.382 0.000 0.277 2 V C 0.182 176.255 176.094 -0.034 0.000 1.046 2 V CA -0.394 61.871 62.300 -0.058 0.000 0.986 2 V CB 0.679 32.478 31.823 -0.040 0.000 0.989 2 V HN 0.351 nan 8.190 nan 0.000 0.475 3 L N 6.134 127.348 121.223 -0.014 0.000 2.275 3 L HA 0.481 3.992 4.340 -1.382 0.000 0.288 3 L C -0.025 176.857 176.870 0.020 0.000 1.046 3 L CA -0.255 54.589 54.840 0.007 0.000 0.805 3 L CB 1.346 43.415 42.059 0.016 0.000 1.193 3 L HN 0.487 nan 8.230 nan 0.000 0.426 4 M N 2.948 122.565 119.600 0.028 0.000 2.069 4 M HA 0.262 3.913 4.480 -1.382 0.000 0.349 4 M C -0.306 176.040 176.300 0.076 0.000 1.194 4 M CA -0.188 55.138 55.300 0.044 0.000 1.081 4 M CB 0.442 33.054 32.600 0.020 0.000 1.500 4 M HN 0.389 nan 8.290 nan 0.000 0.438 5 T N 4.299 118.900 114.554 0.079 0.000 2.738 5 T HA 0.366 3.887 4.350 -1.382 0.000 0.298 5 T C 0.364 175.131 174.700 0.111 0.000 0.962 5 T CA -0.394 61.757 62.100 0.084 0.000 0.972 5 T CB 0.645 69.552 68.868 0.066 0.000 0.928 5 T HN 0.505 nan 8.240 nan 0.000 0.474 6 Q N 2.025 121.898 119.800 0.122 0.000 2.230 6 Q HA 0.552 4.063 4.340 -1.382 0.000 0.248 6 Q C -0.375 175.694 176.000 0.115 0.000 0.915 6 Q CA -0.643 55.253 55.803 0.155 0.000 0.900 6 Q CB 1.239 30.090 28.738 0.188 0.000 1.229 6 Q HN 0.489 nan 8.270 nan 0.000 0.439 7 T N 2.738 117.363 114.554 0.118 0.000 2.928 7 T HA 0.442 3.963 4.350 -1.382 0.000 0.296 7 T C -2.476 172.265 174.700 0.068 0.000 1.000 7 T CA -1.284 60.862 62.100 0.077 0.000 0.989 7 T CB 1.569 70.476 68.868 0.064 0.000 1.005 7 T HN 0.424 nan 8.240 nan 0.000 0.442 8 P HA 0.421 nan 4.420 nan 0.000 0.282 8 P C 0.420 177.745 177.300 0.041 0.000 1.287 8 P CA -0.687 62.434 63.100 0.035 0.000 0.792 8 P CB 1.363 33.076 31.700 0.022 0.000 1.163 9 L N -1.270 119.968 121.223 0.025 0.000 2.307 9 L HA 0.095 3.606 4.340 -1.382 0.000 0.211 9 L C 1.203 178.079 176.870 0.011 0.000 1.099 9 L CA 1.045 55.895 54.840 0.018 0.000 0.816 9 L CB -0.210 41.850 42.059 0.002 0.000 0.952 9 L HN 0.279 nan 8.230 nan 0.000 0.455 10 S N 0.445 116.149 115.700 0.007 0.000 2.478 10 S HA 0.498 4.139 4.470 -1.382 0.000 0.312 10 S C -0.818 173.803 174.600 0.036 0.000 1.094 10 S CA -0.361 57.850 58.200 0.020 0.000 1.081 10 S CB 1.989 65.186 63.200 -0.005 0.000 1.007 10 S HN 0.001 nan 8.310 nan 0.000 0.475 11 L N 6.876 128.132 121.223 0.055 0.000 2.384 11 L HA 0.531 4.042 4.340 -1.382 0.000 0.261 11 L C -2.759 174.156 176.870 0.075 0.000 1.024 11 L CA -1.918 52.951 54.840 0.048 0.000 0.899 11 L CB 1.019 43.087 42.059 0.015 0.000 1.243 11 L HN 0.311 nan 8.230 nan 0.000 0.449 12 P HA 0.381 nan 4.420 nan 0.000 0.276 12 P C -1.096 176.253 177.300 0.083 0.000 1.230 12 P CA -0.101 63.081 63.100 0.137 0.000 0.776 12 P CB 1.238 33.065 31.700 0.212 0.000 0.888 13 V N -0.501 119.452 119.914 0.064 0.000 3.206 13 V HA 0.699 3.990 4.120 -1.382 0.000 0.305 13 V C -0.523 175.581 176.094 0.016 0.000 1.257 13 V CA -0.869 61.447 62.300 0.028 0.000 1.057 13 V CB 1.918 33.743 31.823 0.003 0.000 1.075 13 V HN 0.340 nan 8.190 nan 0.000 0.443 14 S N 1.211 116.911 115.700 -0.001 0.000 2.651 14 S HA 0.724 4.365 4.470 -1.382 0.000 0.291 14 S C -0.285 174.305 174.600 -0.017 0.000 1.141 14 S CA -0.748 57.444 58.200 -0.012 0.000 1.027 14 S CB 1.322 64.512 63.200 -0.016 0.000 1.043 14 S HN 0.714 nan 8.310 nan 0.000 0.530 15 L N 2.265 123.477 121.223 -0.018 0.000 2.477 15 L HA 0.380 3.891 4.340 -1.382 0.000 0.272 15 L C 1.423 178.277 176.870 -0.027 0.000 1.157 15 L CA 0.295 55.123 54.840 -0.020 0.000 0.889 15 L CB -0.536 41.514 42.059 -0.015 0.000 1.158 15 L HN 1.121 nan 8.230 nan 0.000 0.473 16 G N 1.681 110.459 108.800 -0.037 0.000 2.201 16 G HA2 -0.200 2.931 3.960 -1.382 0.000 0.212 16 G HA3 -0.200 2.931 3.960 -1.382 0.000 0.212 16 G C 0.105 174.977 174.900 -0.046 0.000 0.994 16 G CA -0.477 44.598 45.100 -0.042 0.000 0.644 16 G HN 0.569 nan 8.290 nan 0.000 0.508 17 D N 0.765 121.138 120.400 -0.044 0.000 2.344 17 D HA 0.501 4.312 4.640 -1.382 0.000 0.244 17 D C 0.926 177.185 176.300 -0.068 0.000 1.134 17 D CA 0.275 54.247 54.000 -0.046 0.000 0.930 17 D CB 1.017 41.796 40.800 -0.035 0.000 1.175 17 D HN 0.602 nan 8.370 nan 0.000 0.437 18 Q N -0.067 119.692 119.800 -0.068 0.000 2.235 18 Q HA 0.593 4.104 4.340 -1.382 0.000 0.250 18 Q C -1.593 174.354 176.000 -0.089 0.000 0.909 18 Q CA -0.710 55.040 55.803 -0.088 0.000 0.910 18 Q CB 1.592 30.283 28.738 -0.078 0.000 1.223 18 Q HN 0.324 nan 8.270 nan 0.000 0.432 19 A N 2.487 125.235 122.820 -0.121 0.000 2.401 19 A HA 0.816 4.307 4.320 -1.382 0.000 0.310 19 A C -1.097 176.400 177.584 -0.147 0.000 1.075 19 A CA -0.743 51.219 52.037 -0.124 0.000 0.746 19 A CB 1.883 20.795 19.000 -0.147 0.000 1.277 19 A HN 0.761 nan 8.150 nan 0.000 0.425 20 S N 0.879 116.507 115.700 -0.120 0.000 2.557 20 S HA 0.644 4.285 4.470 -1.382 0.000 0.291 20 S C -0.860 173.678 174.600 -0.103 0.000 1.116 20 S CA -0.275 57.853 58.200 -0.121 0.000 0.992 20 S CB 1.052 64.210 63.200 -0.071 0.000 1.028 20 S HN 0.540 nan 8.310 nan 0.000 0.484 21 I N 2.315 122.801 120.570 -0.139 0.000 2.382 21 I HA 0.350 3.691 4.170 -1.382 0.000 0.286 21 I C 0.281 176.461 176.117 0.104 0.000 1.002 21 I CA -0.452 60.825 61.300 -0.038 0.000 1.135 21 I CB 1.805 39.758 38.000 -0.077 0.000 1.288 21 I HN 0.590 nan 8.210 nan 0.000 0.448 22 S N 5.729 121.523 115.700 0.156 0.000 2.565 22 S HA 0.369 4.010 4.470 -1.382 0.000 0.276 22 S C -0.583 174.223 174.600 0.343 0.000 1.326 22 S CA -0.313 58.021 58.200 0.223 0.000 1.045 22 S CB 0.976 64.255 63.200 0.130 0.000 0.918 22 S HN 0.785 nan 8.310 nan 0.000 0.505 23 c N 6.256 125.106 118.600 0.416 0.000 2.481 23 c HA 0.702 4.443 4.570 -1.382 0.000 0.324 23 c C -0.809 173.458 174.090 0.294 0.000 1.170 23 c CA -0.633 55.892 56.329 0.327 0.000 1.361 23 c CB 0.260 42.897 42.510 0.211 0.000 1.977 23 c HN 1.058 nan 8.230 nan 0.000 0.459 24 R N 3.934 124.548 120.500 0.191 0.000 2.513 24 R HA 0.556 4.067 4.340 -1.382 0.000 0.301 24 R C -0.343 176.035 176.300 0.130 0.000 0.968 24 R CA -0.156 56.031 56.100 0.145 0.000 0.872 24 R CB 2.219 32.562 30.300 0.072 0.000 1.177 24 R HN 0.875 nan 8.270 nan 0.000 0.444 25 S N 0.376 116.172 115.700 0.160 0.000 2.554 25 S HA 0.053 3.694 4.470 -1.382 0.000 0.278 25 S C 1.253 175.890 174.600 0.062 0.000 1.242 25 S CA -0.566 57.703 58.200 0.115 0.000 1.051 25 S CB 1.865 65.170 63.200 0.175 0.000 0.986 25 S HN 0.693 nan 8.310 nan 0.000 0.502 26 S N 1.375 117.092 115.700 0.029 0.000 2.474 26 S HA -0.056 3.585 4.470 -1.382 0.000 0.235 26 S C 0.520 175.114 174.600 -0.010 0.000 0.997 26 S CA 0.641 58.844 58.200 0.004 0.000 0.949 26 S CB -0.745 62.449 63.200 -0.010 0.000 0.766 26 S HN 0.944 nan 8.310 nan 0.000 0.517 27 Q N -0.576 119.219 119.800 -0.007 0.000 2.534 27 Q HA 0.560 4.071 4.340 -1.382 0.000 0.290 27 Q C -0.847 175.184 176.000 0.051 0.000 0.991 27 Q CA -0.895 54.896 55.803 -0.019 0.000 0.783 27 Q CB 0.926 29.603 28.738 -0.102 0.000 1.470 27 Q HN -0.010 nan 8.270 nan 0.000 0.406 28 S N 0.269 116.013 115.700 0.074 0.000 2.561 28 S HA 0.012 3.653 4.470 -1.382 0.000 0.294 28 S C 0.696 175.480 174.600 0.306 0.000 1.294 28 S CA -0.061 58.233 58.200 0.157 0.000 1.055 28 S CB 0.085 63.356 63.200 0.118 0.000 0.819 28 S HN 0.548 nan 8.310 nan 0.000 0.503 29 I N 5.029 125.764 120.570 0.275 0.000 3.968 29 I HA 0.123 3.464 4.170 -1.382 0.000 0.328 29 I C 0.316 176.500 176.117 0.112 0.000 1.290 29 I CA 0.304 61.722 61.300 0.197 0.000 1.163 29 I CB -0.584 37.493 38.000 0.127 0.000 1.024 29 I HN 0.335 nan 8.210 nan 0.000 0.413 30 V N 3.912 123.911 119.914 0.141 0.000 2.420 30 V HA -0.077 3.214 4.120 -1.382 0.000 0.274 30 V C 1.073 177.230 176.094 0.104 0.000 1.003 30 V CA 0.022 62.384 62.300 0.104 0.000 1.092 30 V CB -1.024 30.854 31.823 0.091 0.000 1.002 30 V HN 0.326 nan 8.190 nan 0.000 0.473 31 H N 4.475 123.560 119.070 0.024 0.000 2.836 31 H HA -0.004 3.723 4.556 -1.382 0.000 0.368 31 H C 1.575 176.936 175.328 0.056 0.000 1.164 31 H CA 0.815 56.895 56.048 0.052 0.000 1.425 31 H CB 1.259 31.155 29.762 0.224 0.000 1.414 31 H HN 0.764 nan 8.280 nan 0.000 0.614 32 S N 2.309 117.935 115.700 -0.123 0.000 2.507 32 S HA -0.194 3.447 4.470 -1.382 0.000 0.235 32 S C 1.340 176.045 174.600 0.175 0.000 0.988 32 S CA 0.932 59.142 58.200 0.016 0.000 0.944 32 S CB -0.268 62.889 63.200 -0.072 0.000 0.762 32 S HN 0.797 nan 8.310 nan 0.000 0.526 33 N N 1.209 120.175 118.700 0.443 0.000 2.416 33 N HA 0.256 4.167 4.740 -1.382 0.000 0.177 33 N C 1.293 176.889 175.510 0.143 0.000 1.036 33 N CA 1.205 54.419 53.050 0.274 0.000 0.901 33 N CB -0.422 38.211 38.487 0.243 0.000 0.976 33 N HN 0.548 nan 8.380 nan 0.000 0.444 34 G N -1.585 107.293 108.800 0.131 0.000 2.624 34 G HA2 -0.177 2.954 3.960 -1.382 0.000 0.190 34 G HA3 -0.177 2.954 3.960 -1.382 0.000 0.190 34 G C -0.563 174.335 174.900 -0.004 0.000 1.008 34 G CA -0.383 44.748 45.100 0.052 0.000 0.731 34 G HN 0.340 nan 8.290 nan 0.000 0.478 35 N N 0.959 119.621 118.700 -0.063 0.000 2.492 35 N HA 0.571 4.482 4.740 -1.382 0.000 0.289 35 N C -0.758 174.573 175.510 -0.298 0.000 1.133 35 N CA 0.153 53.031 53.050 -0.287 0.000 0.961 35 N CB 1.445 39.538 38.487 -0.657 0.000 1.186 35 N HN 0.055 nan 8.380 nan 0.000 0.493 36 T N 2.129 116.507 114.554 -0.294 0.000 2.832 36 T HA 0.239 3.760 4.350 -1.382 0.000 0.313 36 T C -0.141 174.390 174.700 -0.282 0.000 1.035 36 T CA -0.259 61.738 62.100 -0.172 0.000 0.950 36 T CB -0.475 68.385 68.868 -0.015 0.000 0.984 36 T HN 0.257 nan 8.240 nan 0.000 0.486 37 Y N 3.604 123.871 120.300 -0.055 0.000 2.667 37 Y HA 0.297 4.018 4.550 -1.382 0.000 0.340 37 Y C 0.406 176.231 175.900 -0.125 0.000 1.303 37 Y CA -0.785 57.285 58.100 -0.049 0.000 1.769 37 Y CB 0.104 38.544 38.460 -0.034 0.000 1.804 37 Y HN 0.360 nan 8.280 nan 0.000 0.451 38 L N 3.102 124.254 121.223 -0.118 0.000 2.305 38 L HA 0.531 4.042 4.340 -1.382 0.000 0.284 38 L C -0.752 176.028 176.870 -0.150 0.000 1.013 38 L CA -0.329 54.325 54.840 -0.310 0.000 0.819 38 L CB 1.319 42.893 42.059 -0.807 0.000 1.227 38 L HN 0.486 nan 8.230 nan 0.000 0.417 39 E N 3.754 123.911 120.200 -0.071 0.000 2.320 39 E HA 0.501 4.022 4.350 -1.382 0.000 0.264 39 E C -1.836 174.647 176.600 -0.195 0.000 0.923 39 E CA -0.307 56.081 56.400 -0.020 0.000 0.796 39 E CB 1.939 31.714 29.700 0.125 0.000 1.262 39 E HN 0.487 nan 8.360 nan 0.000 0.428 40 W N 1.018 122.233 121.300 -0.143 0.000 2.739 40 W HA 0.445 4.276 4.660 -1.383 0.000 0.331 40 W C -1.166 175.175 176.519 -0.297 0.000 1.049 40 W CA -0.448 56.882 57.345 -0.025 0.000 1.234 40 W CB 0.975 30.475 29.460 0.066 0.000 1.404 40 W HN 0.415 nan 8.180 nan 0.000 0.477 41 Y N 3.033 123.602 120.300 0.449 0.000 2.429 41 Y HA 0.633 4.354 4.550 -1.382 0.000 0.342 41 Y C -0.458 175.575 175.900 0.222 0.000 1.004 41 Y CA -1.359 56.898 58.100 0.262 0.000 1.075 41 Y CB 1.584 40.158 38.460 0.189 0.000 1.214 41 Y HN 0.166 nan 8.280 nan 0.000 0.455 42 L N 3.277 124.592 121.223 0.154 0.000 2.322 42 L HA 0.512 4.023 4.340 -1.382 0.000 0.281 42 L C -0.841 176.018 176.870 -0.018 0.000 1.014 42 L CA -0.621 54.150 54.840 -0.116 0.000 0.815 42 L CB 1.738 43.622 42.059 -0.292 0.000 1.247 42 L HN 0.753 nan 8.230 nan 0.000 0.421 43 Q N 4.745 124.531 119.800 -0.022 0.000 2.339 43 Q HA 0.398 3.909 4.340 -1.382 0.000 0.268 43 Q C -1.229 174.754 176.000 -0.028 0.000 1.027 43 Q CA -0.647 55.164 55.803 0.013 0.000 0.759 43 Q CB 1.138 29.940 28.738 0.106 0.000 1.244 43 Q HN 0.614 nan 8.270 nan 0.000 0.464 44 K N 4.316 124.700 120.400 -0.027 0.000 2.174 44 K HA 0.349 3.840 4.320 -1.382 0.000 0.275 44 K C -2.316 174.288 176.600 0.006 0.000 1.015 44 K CA -1.895 54.385 56.287 -0.012 0.000 0.933 44 K CB 0.768 33.265 32.500 -0.004 0.000 1.025 44 K HN 0.517 nan 8.250 nan 0.000 0.463 45 P HA -0.170 nan 4.420 nan 0.000 0.255 45 P C 0.407 177.717 177.300 0.016 0.000 1.141 45 P CA 1.038 64.153 63.100 0.024 0.000 0.767 45 P CB -0.129 31.589 31.700 0.029 0.000 0.726 46 G N 2.087 110.896 108.800 0.015 0.000 2.305 46 G HA2 -0.273 2.858 3.960 -1.382 0.000 0.287 46 G HA3 -0.273 2.858 3.960 -1.382 0.000 0.287 46 G C -0.119 174.781 174.900 -0.001 0.000 1.036 46 G CA 0.012 45.116 45.100 0.007 0.000 0.887 46 G HN 0.628 nan 8.290 nan 0.000 0.505 47 Q N -0.853 118.944 119.800 -0.005 0.000 2.451 47 Q HA 0.639 4.150 4.340 -1.382 0.000 0.281 47 Q C 0.438 176.422 176.000 -0.027 0.000 1.099 47 Q CA -0.241 55.554 55.803 -0.012 0.000 0.806 47 Q CB 1.855 30.590 28.738 -0.006 0.000 1.419 47 Q HN 0.628 nan 8.270 nan 0.000 0.427 48 S N 1.143 116.822 115.700 -0.036 0.000 2.585 48 S HA 0.372 4.013 4.470 -1.382 0.000 0.273 48 S C -2.359 172.208 174.600 -0.054 0.000 1.339 48 S CA -0.927 57.237 58.200 -0.060 0.000 1.028 48 S CB 0.351 63.514 63.200 -0.062 0.000 0.906 48 S HN 0.251 nan 8.310 nan 0.000 0.528 49 P HA 0.239 nan 4.420 nan 0.000 0.268 49 P C -0.714 176.595 177.300 0.014 0.000 1.208 49 P CA -0.110 62.966 63.100 -0.040 0.000 0.777 49 P CB 0.326 31.935 31.700 -0.153 0.000 0.875 50 K N 1.684 122.133 120.400 0.081 0.000 2.427 50 K HA 0.383 3.874 4.320 -1.382 0.000 0.252 50 K C -0.766 175.880 176.600 0.077 0.000 0.931 50 K CA -1.103 55.213 56.287 0.050 0.000 0.793 50 K CB 2.079 34.586 32.500 0.011 0.000 1.211 50 K HN 0.300 nan 8.250 nan 0.000 0.426 51 L N 3.558 124.737 121.223 -0.074 0.000 2.410 51 L HA 0.133 3.644 4.340 -1.382 0.000 0.273 51 L C 0.391 177.114 176.870 -0.245 0.000 1.152 51 L CA 0.577 55.199 54.840 -0.363 0.000 0.855 51 L CB 0.158 41.869 42.059 -0.579 0.000 1.129 51 L HN 0.743 nan 8.230 nan 0.000 0.463 52 L N 4.775 125.872 121.223 -0.211 0.000 2.519 52 L HA 0.358 3.869 4.340 -1.382 0.000 0.194 52 L C 0.151 177.047 176.870 0.042 0.000 1.072 52 L CA 0.072 54.856 54.840 -0.093 0.000 0.845 52 L CB 0.195 42.142 42.059 -0.185 0.000 1.138 52 L HN 0.466 nan 8.230 nan 0.000 0.487 53 I N -0.255 120.353 120.570 0.064 0.000 2.582 53 I HA 0.278 3.619 4.170 -1.382 0.000 0.292 53 I C -1.279 174.945 176.117 0.178 0.000 1.066 53 I CA -0.808 60.584 61.300 0.153 0.000 1.053 53 I CB 2.136 40.269 38.000 0.221 0.000 1.241 53 I HN -0.002 nan 8.210 nan 0.000 0.421 54 Y N 2.392 122.726 120.300 0.056 0.000 2.602 54 Y HA 0.517 4.238 4.550 -1.382 0.000 0.342 54 Y C -0.009 175.920 175.900 0.048 0.000 1.029 54 Y CA -2.027 56.096 58.100 0.038 0.000 1.080 54 Y CB 0.720 39.206 38.460 0.043 0.000 1.284 54 Y HN 0.468 nan 8.280 nan 0.000 0.485 55 K N 1.955 122.424 120.400 0.116 0.000 3.777 55 K HA -0.233 3.258 4.320 -1.382 0.000 0.276 55 K C 0.299 176.859 176.600 -0.066 0.000 0.877 55 K CA 0.920 57.186 56.287 -0.035 0.000 0.724 55 K CB -1.331 31.140 32.500 -0.049 0.000 1.589 55 K HN 0.851 nan 8.250 nan 0.000 0.444 56 V N -2.349 117.546 119.914 -0.031 0.000 0.456 56 V HA -0.453 2.838 4.120 -1.382 0.000 0.092 56 V C 0.954 177.117 176.094 0.116 0.000 2.503 56 V CA 2.636 64.973 62.300 0.062 0.000 3.694 56 V CB -1.244 30.651 31.823 0.119 0.000 0.970 56 V HN 0.993 nan 8.190 nan 0.000 1.019 57 S N -1.946 113.755 115.700 0.003 0.000 3.088 57 S HA 0.259 3.900 4.470 -1.382 0.000 0.249 57 S C -0.298 174.230 174.600 -0.120 0.000 0.877 57 S CA -0.079 58.114 58.200 -0.011 0.000 1.184 57 S CB -0.078 63.134 63.200 0.020 0.000 1.170 57 S HN 0.634 nan 8.310 nan 0.000 0.603 58 N N 2.519 121.036 118.700 -0.306 0.000 2.439 58 N HA 0.286 4.197 4.740 -1.382 0.000 0.249 58 N C -0.540 174.702 175.510 -0.448 0.000 1.003 58 N CA -0.343 52.394 53.050 -0.523 0.000 0.942 58 N CB 1.112 38.958 38.487 -1.069 0.000 1.115 58 N HN 0.327 nan 8.380 nan 0.000 0.505 59 R N 1.340 121.760 120.500 -0.132 0.000 2.590 59 R HA 0.108 3.619 4.340 -1.382 0.000 0.274 59 R C 0.172 176.620 176.300 0.247 0.000 1.061 59 R CA -0.164 55.967 56.100 0.052 0.000 1.081 59 R CB 0.541 30.880 30.300 0.065 0.000 0.984 59 R HN 0.396 nan 8.270 nan 0.000 0.448 60 F N 1.019 121.080 119.950 0.185 0.000 2.444 60 F HA 0.025 3.723 4.527 -1.381 0.000 0.331 60 F C 0.781 176.653 175.800 0.121 0.000 1.167 60 F CA -0.005 58.137 58.000 0.236 0.000 1.262 60 F CB 1.016 40.088 39.000 0.119 0.000 1.196 60 F HN 0.344 nan 8.300 nan 0.000 0.583 61 S N 2.380 117.576 115.700 -0.840 0.000 2.546 61 S HA 0.361 4.002 4.470 -1.382 0.000 0.290 61 S C 0.981 175.329 174.600 -0.420 0.000 1.290 61 S CA 0.821 58.654 58.200 -0.611 0.000 1.069 61 S CB -0.349 62.407 63.200 -0.741 0.000 0.846 61 S HN 1.532 nan 8.310 nan 0.000 0.495 62 G N 2.844 111.545 108.800 -0.166 0.000 2.205 62 G HA2 -0.238 2.893 3.960 -1.382 0.000 0.261 62 G HA3 -0.238 2.893 3.960 -1.382 0.000 0.261 62 G C 0.119 175.034 174.900 0.025 0.000 0.980 62 G CA 0.135 45.203 45.100 -0.052 0.000 0.632 62 G HN 1.000 nan 8.290 nan 0.000 0.533 63 V N 3.969 123.909 119.914 0.043 0.000 2.455 63 V HA 0.405 3.696 4.120 -1.382 0.000 0.273 63 V C -0.828 175.348 176.094 0.137 0.000 1.045 63 V CA -1.118 61.228 62.300 0.075 0.000 0.976 63 V CB 1.048 32.896 31.823 0.042 0.000 0.993 63 V HN 0.308 nan 8.190 nan 0.000 0.475 64 P HA 0.082 nan 4.420 nan 0.000 0.269 64 P C 0.095 177.538 177.300 0.238 0.000 1.215 64 P CA -0.174 63.055 63.100 0.214 0.000 0.780 64 P CB 0.682 32.516 31.700 0.224 0.000 0.898 65 D N 1.491 121.962 120.400 0.120 0.000 2.378 65 D HA -0.155 3.656 4.640 -1.382 0.000 0.227 65 D C 1.375 177.701 176.300 0.044 0.000 1.012 65 D CA 0.619 54.668 54.000 0.082 0.000 0.905 65 D CB -0.464 40.360 40.800 0.040 0.000 0.895 65 D HN 0.474 nan 8.370 nan 0.000 0.532 66 R N -0.743 119.757 120.500 -0.001 0.000 2.307 66 R HA 0.095 3.606 4.340 -1.382 0.000 0.199 66 R C -0.225 175.911 176.300 -0.274 0.000 1.000 66 R CA 0.081 56.085 56.100 -0.160 0.000 1.023 66 R CB -0.507 29.644 30.300 -0.248 0.000 0.908 66 R HN 0.050 nan 8.270 nan 0.000 0.473 67 F N 1.642 121.577 119.950 -0.024 0.000 2.404 67 F HA 0.360 4.058 4.527 -1.382 0.000 0.339 67 F C 0.570 176.336 175.800 -0.058 0.000 1.105 67 F CA -0.463 57.508 58.000 -0.049 0.000 1.087 67 F CB 1.746 40.737 39.000 -0.016 0.000 1.143 67 F HN 0.070 nan 8.300 nan 0.000 0.491 68 S N 1.573 117.318 115.700 0.075 0.000 2.618 68 S HA 0.938 4.579 4.470 -1.382 0.000 0.277 68 S C -0.748 173.838 174.600 -0.023 0.000 1.138 68 S CA -0.699 57.517 58.200 0.028 0.000 0.844 68 S CB 1.861 65.064 63.200 0.004 0.000 1.127 68 S HN 0.938 nan 8.310 nan 0.000 0.474 69 G N 0.410 109.218 108.800 0.013 0.000 2.542 69 G HA2 0.700 3.831 3.960 -1.382 0.000 0.311 69 G HA3 0.700 3.831 3.960 -1.382 0.000 0.311 69 G C -0.888 174.078 174.900 0.109 0.000 1.298 69 G CA -0.595 44.544 45.100 0.066 0.000 0.973 69 G HN 1.509 nan 8.290 nan 0.000 0.487 70 S N -0.588 115.220 115.700 0.180 0.000 2.570 70 S HA 0.959 4.600 4.470 -1.382 0.000 0.270 70 S C -0.062 174.688 174.600 0.250 0.000 1.149 70 S CA -0.222 58.073 58.200 0.158 0.000 0.837 70 S CB 1.765 65.016 63.200 0.086 0.000 1.124 70 S HN 2.573 nan 8.310 nan 0.000 0.465 71 G N 0.233 109.135 108.800 0.169 0.000 2.423 71 G HA2 0.450 3.581 3.960 -1.382 0.000 0.684 71 G HA3 0.450 3.581 3.960 -1.382 0.000 0.684 71 G C -0.670 174.286 174.900 0.093 0.000 1.309 71 G CA -0.075 45.075 45.100 0.083 0.000 0.950 71 G HN 2.326 nan 8.290 nan 0.000 0.587 72 S N -1.292 114.282 115.700 -0.212 0.000 2.567 72 S HA 0.916 4.557 4.470 -1.382 0.000 0.270 72 S C 1.103 175.539 174.600 -0.273 0.000 1.152 72 S CA 0.707 58.864 58.200 -0.072 0.000 0.835 72 S CB 1.324 64.513 63.200 -0.019 0.000 1.115 72 S HN 3.075 nan 8.310 nan 0.000 0.459 73 G N 1.811 110.596 108.800 -0.025 0.000 3.181 73 G HA2 -0.338 2.793 3.960 -1.382 0.000 0.322 73 G HA3 -0.338 2.793 3.960 -1.382 0.000 0.322 73 G C 0.736 175.637 174.900 0.002 0.000 1.246 73 G CA 1.525 46.619 45.100 -0.010 0.000 0.989 73 G HN 2.354 nan 8.290 nan 0.000 0.607 74 T N -2.833 111.589 114.554 -0.219 0.000 3.275 74 T HA 0.507 4.028 4.350 -1.382 0.000 0.298 74 T C -0.321 174.165 174.700 -0.357 0.000 0.988 74 T CA 0.935 62.964 62.100 -0.120 0.000 0.936 74 T CB 0.835 69.690 68.868 -0.022 0.000 1.159 74 T HN 0.564 nan 8.240 nan 0.000 0.519 75 D N 0.606 120.447 120.400 -0.933 0.000 2.479 75 D HA 0.465 4.276 4.640 -1.382 0.000 0.246 75 D C -1.523 174.304 176.300 -0.788 0.000 1.336 75 D CA -0.248 53.395 54.000 -0.595 0.000 0.967 75 D CB 1.148 41.768 40.800 -0.300 0.000 1.275 75 D HN 0.189 nan 8.370 nan 0.000 0.577 76 F N 0.438 120.467 119.950 0.131 0.000 2.588 76 F HA 0.544 4.242 4.527 -1.382 0.000 0.314 76 F C 0.449 176.436 175.800 0.311 0.000 1.069 76 F CA -0.590 57.541 58.000 0.217 0.000 0.931 76 F CB 2.447 41.590 39.000 0.237 0.000 1.260 76 F HN -0.114 nan 8.300 nan 0.000 0.465 77 T N 2.585 117.431 114.554 0.485 0.000 2.952 77 T HA 0.514 4.035 4.350 -1.382 0.000 0.305 77 T C -1.599 173.117 174.700 0.026 0.000 1.064 77 T CA -0.483 61.773 62.100 0.260 0.000 1.008 77 T CB 1.946 70.875 68.868 0.101 0.000 1.078 77 T HN 0.494 nan 8.240 nan 0.000 0.459 78 L N 3.054 124.013 121.223 -0.441 0.000 2.309 78 L HA 0.657 4.168 4.340 -1.382 0.000 0.282 78 L C -0.610 176.028 176.870 -0.386 0.000 1.036 78 L CA -0.070 54.328 54.840 -0.735 0.000 0.806 78 L CB 0.665 41.794 42.059 -1.550 0.000 1.220 78 L HN 0.479 nan 8.230 nan 0.000 0.429 79 K N 6.098 126.344 120.400 -0.256 0.000 2.316 79 K HA 0.608 4.099 4.320 -1.382 0.000 0.251 79 K C -1.413 175.065 176.600 -0.202 0.000 0.934 79 K CA -0.635 55.537 56.287 -0.192 0.000 0.802 79 K CB 2.365 34.791 32.500 -0.123 0.000 1.171 79 K HN 0.527 nan 8.250 nan 0.000 0.426 80 I N 2.108 122.529 120.570 -0.248 0.000 2.448 80 I HA 0.030 3.371 4.170 -1.382 0.000 0.281 80 I C 1.236 177.196 176.117 -0.261 0.000 1.027 80 I CA -0.362 60.721 61.300 -0.362 0.000 1.111 80 I CB 1.866 39.608 38.000 -0.430 0.000 1.236 80 I HN 0.723 nan 8.210 nan 0.000 0.452 81 S N 5.362 120.923 115.700 -0.233 0.000 2.368 81 S HA 0.065 3.706 4.470 -1.382 0.000 0.224 81 S C 0.915 175.431 174.600 -0.140 0.000 1.029 81 S CA 0.634 58.742 58.200 -0.154 0.000 0.988 81 S CB 0.020 63.147 63.200 -0.122 0.000 0.838 81 S HN 0.579 nan 8.310 nan 0.000 0.462 82 R N 1.366 121.766 120.500 -0.166 0.000 2.467 82 R HA 0.457 3.968 4.340 -1.382 0.000 0.299 82 R C -1.499 174.707 176.300 -0.157 0.000 1.120 82 R CA -0.430 55.593 56.100 -0.129 0.000 0.940 82 R CB 1.425 31.668 30.300 -0.095 0.000 1.161 82 R HN 0.132 nan 8.270 nan 0.000 0.506 83 V N 2.871 122.705 119.914 -0.133 0.000 2.493 83 V HA -0.051 3.240 4.120 -1.382 0.000 0.292 83 V C 0.877 176.934 176.094 -0.062 0.000 1.016 83 V CA 0.487 62.722 62.300 -0.109 0.000 1.097 83 V CB 0.274 32.057 31.823 -0.066 0.000 0.947 83 V HN 0.550 nan 8.190 nan 0.000 0.479 84 E N 3.469 123.642 120.200 -0.044 0.000 2.250 84 E HA 0.671 4.192 4.350 -1.382 0.000 0.265 84 E C 0.976 177.594 176.600 0.031 0.000 1.033 84 E CA 0.220 56.617 56.400 -0.005 0.000 0.888 84 E CB 1.598 31.300 29.700 0.005 0.000 1.151 84 E HN 0.573 nan 8.360 nan 0.000 0.412 85 A N 2.144 124.981 122.820 0.030 0.000 1.859 85 A HA -0.265 3.226 4.320 -1.382 0.000 0.217 85 A C 1.695 179.316 177.584 0.062 0.000 1.198 85 A CA 2.202 54.261 52.037 0.037 0.000 0.629 85 A CB -0.995 18.019 19.000 0.024 0.000 0.830 85 A HN 0.797 nan 8.150 nan 0.000 0.446 86 E N -0.365 119.877 120.200 0.070 0.000 2.396 86 E HA -0.254 3.267 4.350 -1.382 0.000 0.200 86 E C 0.446 177.127 176.600 0.134 0.000 1.023 86 E CA 1.487 57.940 56.400 0.087 0.000 0.857 86 E CB -0.460 29.291 29.700 0.084 0.000 0.775 86 E HN 0.541 nan 8.360 nan 0.000 0.525 87 D N 0.855 121.359 120.400 0.174 0.000 2.277 87 D HA 0.071 3.882 4.640 -1.382 0.000 0.208 87 D C 0.656 177.133 176.300 0.294 0.000 0.962 87 D CA 0.304 54.483 54.000 0.298 0.000 0.865 87 D CB -0.009 40.960 40.800 0.281 0.000 0.939 87 D HN 0.230 nan 8.370 nan 0.000 0.510 88 L N 0.456 121.790 121.223 0.185 0.000 2.455 88 L HA 0.370 3.881 4.340 -1.382 0.000 0.272 88 L C 1.237 178.177 176.870 0.117 0.000 1.174 88 L CA 0.222 55.166 54.840 0.174 0.000 0.869 88 L CB 0.595 42.720 42.059 0.110 0.000 1.130 88 L HN 0.100 nan 8.230 nan 0.000 0.474 89 G N 2.688 111.563 108.800 0.125 0.000 2.452 89 G HA2 0.329 3.460 3.960 -1.382 0.000 0.224 89 G HA3 0.329 3.460 3.960 -1.382 0.000 0.224 89 G C -1.731 173.172 174.900 0.005 0.000 1.208 89 G CA -0.548 44.553 45.100 0.001 0.000 0.946 89 G HN 0.288 nan 8.290 nan 0.000 0.481 90 V N 0.573 120.416 119.914 -0.118 0.000 2.540 90 V HA 0.657 3.948 4.120 -1.382 0.000 0.302 90 V C -1.386 174.577 176.094 -0.218 0.000 1.035 90 V CA -0.629 61.615 62.300 -0.094 0.000 0.873 90 V CB 1.296 33.060 31.823 -0.099 0.000 0.992 90 V HN 0.582 nan 8.190 nan 0.000 0.428 91 Y N 3.469 123.713 120.300 -0.093 0.000 2.364 91 Y HA 0.674 4.395 4.550 -1.382 0.000 0.340 91 Y C -0.592 175.321 175.900 0.022 0.000 0.975 91 Y CA -0.641 57.518 58.100 0.098 0.000 1.089 91 Y CB 1.743 40.313 38.460 0.184 0.000 1.192 91 Y HN 0.538 nan 8.280 nan 0.000 0.454 92 Y N 1.799 122.414 120.300 0.524 0.000 2.393 92 Y HA 0.515 4.236 4.550 -1.383 0.000 0.341 92 Y C 0.112 176.269 175.900 0.428 0.000 0.988 92 Y CA -1.373 57.000 58.100 0.455 0.000 1.078 92 Y CB 1.342 40.046 38.460 0.406 0.000 1.203 92 Y HN 0.736 nan 8.280 nan 0.000 0.453 93 c N 1.860 120.599 118.600 0.231 0.000 2.364 93 c HA 0.816 4.557 4.570 -1.382 0.000 0.356 93 c C -0.645 173.482 174.090 0.062 0.000 1.201 93 c CA -1.150 54.971 56.329 -0.346 0.000 2.227 93 c CB -0.004 41.921 42.510 -0.976 0.000 2.387 93 c HN 0.779 nan 8.230 nan 0.000 0.546 94 F N 2.585 122.380 119.950 -0.259 0.000 2.578 94 F HA 0.618 4.316 4.527 -1.382 0.000 0.311 94 F C -0.832 174.770 175.800 -0.330 0.000 1.094 94 F CA -0.460 57.332 58.000 -0.347 0.000 0.923 94 F CB 1.872 40.679 39.000 -0.321 0.000 1.230 94 F HN 0.832 nan 8.300 nan 0.000 0.450 95 Q N 3.403 122.513 119.800 -1.150 0.000 2.331 95 Q HA 0.622 4.133 4.340 -1.382 0.000 0.267 95 Q C -0.408 174.847 176.000 -1.241 0.000 1.006 95 Q CA -0.679 54.614 55.803 -0.850 0.000 0.818 95 Q CB 1.727 30.203 28.738 -0.437 0.000 1.276 95 Q HN 0.833 nan 8.270 nan 0.000 0.450 96 G N 1.326 109.791 108.800 -0.558 0.000 3.502 96 G HA2 0.111 3.242 3.960 -1.382 0.000 0.267 96 G HA3 0.111 3.242 3.960 -1.382 0.000 0.267 96 G C 0.367 175.150 174.900 -0.195 0.000 1.090 96 G CA -0.153 44.804 45.100 -0.238 0.000 0.795 96 G HN 0.579 nan 8.290 nan 0.000 0.535 97 S N -0.120 115.451 115.700 -0.215 0.000 2.441 97 S HA 0.154 3.795 4.470 -1.382 0.000 0.224 97 S C 0.616 174.990 174.600 -0.376 0.000 1.043 97 S CA 0.146 58.209 58.200 -0.228 0.000 0.948 97 S CB 0.069 63.056 63.200 -0.355 0.000 0.810 97 S HN 0.460 nan 8.310 nan 0.000 0.504 98 H N -0.015 119.015 119.070 -0.068 0.000 2.573 98 H HA 0.474 4.201 4.556 -1.382 0.000 0.351 98 H C -0.812 174.464 175.328 -0.087 0.000 1.163 98 H CA -0.558 55.446 56.048 -0.073 0.000 1.205 98 H CB 1.224 30.939 29.762 -0.077 0.000 1.605 98 H HN -0.073 nan 8.280 nan 0.000 0.525 99 V N 4.942 124.897 119.914 0.068 0.000 2.383 99 V HA 0.191 3.482 4.120 -1.382 0.000 0.275 99 V C -1.620 174.481 176.094 0.011 0.000 1.036 99 V CA -1.141 61.170 62.300 0.018 0.000 0.889 99 V CB 0.936 32.765 31.823 0.010 0.000 0.985 99 V HN 0.646 nan 8.190 nan 0.000 0.459 100 P HA 0.469 nan 4.420 nan 0.000 0.287 100 P C -0.695 176.577 177.300 -0.048 0.000 1.270 100 P CA -0.761 62.332 63.100 -0.011 0.000 0.844 100 P CB 1.020 32.719 31.700 -0.002 0.000 1.068 101 L N 1.580 122.767 121.223 -0.060 0.000 2.499 101 L HA 0.204 3.715 4.340 -1.382 0.000 0.273 101 L C 0.933 177.683 176.870 -0.200 0.000 1.195 101 L CA 0.360 55.090 54.840 -0.183 0.000 0.882 101 L CB -0.191 41.871 42.059 0.004 0.000 1.133 101 L HN 0.576 nan 8.230 nan 0.000 0.483 102 T N -0.423 113.871 114.554 -0.433 0.000 2.887 102 T HA 0.655 4.176 4.350 -1.382 0.000 0.288 102 T C -0.563 173.904 174.700 -0.387 0.000 1.021 102 T CA -0.719 61.232 62.100 -0.249 0.000 1.000 102 T CB 1.499 70.296 68.868 -0.119 0.000 1.034 102 T HN 0.132 nan 8.240 nan 0.000 0.467 103 F N 0.592 120.576 119.950 0.057 0.000 2.440 103 F HA 0.675 4.374 4.527 -1.380 0.000 0.328 103 F C 1.386 177.261 175.800 0.125 0.000 1.070 103 F CA -0.538 57.545 58.000 0.139 0.000 1.011 103 F CB 1.228 40.306 39.000 0.130 0.000 1.226 103 F HN 0.982 nan 8.300 nan 0.000 0.491 104 G N 0.070 109.094 108.800 0.372 0.000 2.667 104 G HA2 0.370 3.501 3.960 -1.382 0.000 0.250 104 G HA3 0.370 3.501 3.960 -1.382 0.000 0.250 104 G C 0.651 175.778 174.900 0.379 0.000 1.212 104 G CA -0.091 45.180 45.100 0.285 0.000 0.874 104 G HN 0.897 nan 8.290 nan 0.000 0.561 105 A N -0.737 122.226 122.820 0.237 0.000 2.119 105 A HA 0.505 3.996 4.320 -1.382 0.000 0.217 105 A C 1.462 179.134 177.584 0.146 0.000 1.153 105 A CA 1.457 53.621 52.037 0.210 0.000 0.692 105 A CB -0.745 18.326 19.000 0.118 0.000 0.799 105 A HN 2.552 nan 8.150 nan 0.000 0.458 106 G N -2.002 106.782 108.800 -0.027 0.000 3.069 106 G HA2 0.099 3.230 3.960 -1.382 0.000 0.686 106 G HA3 0.099 3.230 3.960 -1.382 0.000 0.686 106 G C -0.510 174.296 174.900 -0.156 0.000 1.161 106 G CA -0.342 44.481 45.100 -0.462 0.000 0.804 106 G HN 0.460 nan 8.290 nan 0.000 0.608 107 T N 2.806 117.320 114.554 -0.067 0.000 2.756 107 T HA 0.441 3.962 4.350 -1.382 0.000 0.290 107 T C 0.564 175.325 174.700 0.102 0.000 0.985 107 T CA -0.373 61.761 62.100 0.057 0.000 0.955 107 T CB 1.185 70.128 68.868 0.125 0.000 0.930 107 T HN 0.605 nan 8.240 nan 0.000 0.451 108 K N 3.229 123.670 120.400 0.068 0.000 2.349 108 K HA 0.263 3.754 4.320 -1.382 0.000 0.289 108 K C -0.438 176.249 176.600 0.146 0.000 1.064 108 K CA -0.618 55.732 56.287 0.106 0.000 0.947 108 K CB 0.250 32.792 32.500 0.070 0.000 1.007 108 K HN 0.318 nan 8.250 nan 0.000 0.478 109 L N 3.869 125.228 121.223 0.226 0.000 2.295 109 L HA 0.134 3.645 4.340 -1.382 0.000 0.288 109 L C -0.575 176.394 176.870 0.165 0.000 1.079 109 L CA 0.602 55.559 54.840 0.194 0.000 0.830 109 L CB 0.760 43.004 42.059 0.309 0.000 1.200 109 L HN 0.501 nan 8.230 nan 0.000 0.438 110 E N 3.109 123.395 120.200 0.143 0.000 2.393 110 E HA 0.526 4.047 4.350 -1.382 0.000 0.265 110 E C -1.265 175.410 176.600 0.126 0.000 0.941 110 E CA -0.968 55.523 56.400 0.151 0.000 0.801 110 E CB 2.322 32.155 29.700 0.222 0.000 1.313 110 E HN 0.404 nan 8.360 nan 0.000 0.435 111 L N 1.926 123.205 121.223 0.092 0.000 2.292 111 L HA 0.420 3.931 4.340 -1.382 0.000 0.284 111 L C 0.229 177.108 176.870 0.015 0.000 1.065 111 L CA 0.044 54.901 54.840 0.029 0.000 0.806 111 L CB 0.744 42.785 42.059 -0.029 0.000 1.175 111 L HN 0.430 nan 8.230 nan 0.000 0.431 112 K N 4.363 124.764 120.400 0.001 0.000 2.218 112 K HA 0.566 4.057 4.320 -1.382 0.000 0.276 112 K C -0.370 176.085 176.600 -0.241 0.000 1.022 112 K CA -0.375 55.898 56.287 -0.023 0.000 0.946 112 K CB 0.712 33.241 32.500 0.048 0.000 1.000 112 K HN 0.767 nan 8.250 nan 0.000 0.468 113 R N 1.361 121.527 120.500 -0.557 0.000 2.870 113 R HA 0.628 4.139 4.340 -1.382 0.000 0.262 113 R C -1.334 174.765 176.300 -0.336 0.000 1.112 113 R CA -1.139 54.670 56.100 -0.484 0.000 0.976 113 R CB 0.535 30.496 30.300 -0.565 0.000 1.261 113 R HN 0.471 nan 8.270 nan 0.000 0.453 114 A N 0.825 123.550 122.820 -0.158 0.000 2.445 114 A HA 0.206 3.697 4.320 -1.382 0.000 0.242 114 A C -0.564 177.100 177.584 0.133 0.000 1.075 114 A CA -0.237 51.804 52.037 0.006 0.000 0.777 114 A CB -0.116 18.888 19.000 0.007 0.000 1.013 114 A HN 0.638 nan 8.150 nan 0.000 0.493 115 D N 0.552 121.097 120.400 0.241 0.000 2.455 115 D HA 0.415 4.226 4.640 -1.382 0.000 0.241 115 D C 0.075 176.539 176.300 0.273 0.000 1.138 115 D CA 1.433 55.638 54.000 0.342 0.000 0.877 115 D CB 0.918 41.864 40.800 0.243 0.000 1.187 115 D HN 0.726 nan 8.370 nan 0.000 0.451 116 A N 1.298 124.326 122.820 0.347 0.000 2.408 116 A HA 0.653 4.144 4.320 -1.382 0.000 0.295 116 A C -0.405 177.316 177.584 0.228 0.000 1.040 116 A CA -0.719 51.461 52.037 0.239 0.000 0.707 116 A CB 1.443 20.558 19.000 0.192 0.000 1.235 116 A HN 0.534 nan 8.150 nan 0.000 0.418 117 A N 3.915 126.827 122.820 0.152 0.000 2.388 117 A HA 0.730 4.221 4.320 -1.382 0.000 0.257 117 A C -2.306 175.310 177.584 0.054 0.000 1.095 117 A CA -1.401 50.685 52.037 0.082 0.000 0.791 117 A CB -0.289 18.762 19.000 0.084 0.000 1.029 117 A HN 0.590 nan 8.150 nan 0.000 0.489 118 P HA 0.137 nan 4.420 nan 0.000 0.271 118 P C -0.436 176.892 177.300 0.046 0.000 1.220 118 P CA 0.212 63.342 63.100 0.049 0.000 0.768 118 P CB 0.407 32.030 31.700 -0.128 0.000 0.848 119 T N 2.831 117.435 114.554 0.084 0.000 2.737 119 T HA 0.279 3.800 4.350 -1.382 0.000 0.296 119 T C 0.378 175.125 174.700 0.079 0.000 0.922 119 T CA -0.261 61.879 62.100 0.066 0.000 1.079 119 T CB 0.238 69.147 68.868 0.068 0.000 0.892 119 T HN 0.107 nan 8.240 nan 0.000 0.514 120 V N 3.184 123.125 119.914 0.046 0.000 2.547 120 V HA 0.651 3.942 4.120 -1.382 0.000 0.299 120 V C 0.145 176.262 176.094 0.040 0.000 1.040 120 V CA -0.662 61.663 62.300 0.042 0.000 0.913 120 V CB 2.015 33.823 31.823 -0.025 0.000 0.992 120 V HN 0.902 nan 8.190 nan 0.000 0.449 121 S N 3.791 119.537 115.700 0.078 0.000 2.547 121 S HA 0.688 4.329 4.470 -1.382 0.000 0.281 121 S C -0.860 173.663 174.600 -0.130 0.000 1.118 121 S CA -0.374 57.809 58.200 -0.027 0.000 0.947 121 S CB 1.776 65.082 63.200 0.177 0.000 1.053 121 S HN 0.675 nan 8.310 nan 0.000 0.482 122 I N 2.855 123.206 120.570 -0.365 0.000 2.646 122 I HA 0.697 4.038 4.170 -1.382 0.000 0.299 122 I C -1.911 173.864 176.117 -0.570 0.000 1.036 122 I CA -1.024 60.155 61.300 -0.203 0.000 1.074 122 I CB 1.100 39.167 38.000 0.112 0.000 1.258 122 I HN 0.589 nan 8.210 nan 0.000 0.430 123 F N 6.545 126.522 119.950 0.044 0.000 2.561 123 F HA 0.543 4.255 4.527 -1.359 0.000 0.313 123 F C -2.388 173.281 175.800 -0.219 0.000 1.126 123 F CA -1.952 55.973 58.000 -0.125 0.000 0.918 123 F CB 1.588 40.540 39.000 -0.080 0.000 1.199 123 F HN 0.240 nan 8.300 nan 0.000 0.444 124 P HA 0.314 nan 4.420 nan 0.000 0.276 124 P C -2.660 174.504 177.300 -0.225 0.000 1.261 124 P CA -1.673 61.186 63.100 -0.402 0.000 0.800 124 P CB 0.063 31.377 31.700 -0.643 0.000 1.066 125 P HA 0.013 nan 4.420 nan 0.000 0.266 125 P C -0.035 177.157 177.300 -0.180 0.000 1.195 125 P CA 0.253 63.173 63.100 -0.300 0.000 0.768 125 P CB -0.052 31.349 31.700 -0.498 0.000 0.838 126 S N 1.154 116.776 115.700 -0.130 0.000 2.573 126 S HA 0.025 3.666 4.470 -1.382 0.000 0.277 126 S C 1.266 175.824 174.600 -0.070 0.000 1.346 126 S CA -0.030 58.120 58.200 -0.084 0.000 1.034 126 S CB 0.045 63.202 63.200 -0.072 0.000 0.879 126 S HN 0.433 nan 8.310 nan 0.000 0.528 127 S N 1.877 117.553 115.700 -0.041 0.000 2.383 127 S HA -0.193 3.448 4.470 -1.382 0.000 0.229 127 S C 1.528 176.112 174.600 -0.027 0.000 1.030 127 S CA 1.556 59.743 58.200 -0.022 0.000 1.002 127 S CB -0.681 62.514 63.200 -0.009 0.000 0.829 127 S HN 0.839 nan 8.310 nan 0.000 0.467 128 E N 1.520 121.700 120.200 -0.033 0.000 2.058 128 E HA -0.198 3.323 4.350 -1.382 0.000 0.194 128 E C 2.247 178.824 176.600 -0.039 0.000 0.997 128 E CA 1.400 57.781 56.400 -0.032 0.000 0.801 128 E CB -0.318 29.361 29.700 -0.034 0.000 0.746 128 E HN 0.667 nan 8.360 nan 0.000 0.450 129 Q N 0.228 119.994 119.800 -0.057 0.000 2.050 129 Q HA -0.165 3.346 4.340 -1.382 0.000 0.202 129 Q C 2.137 178.102 176.000 -0.058 0.000 0.980 129 Q CA 1.224 56.987 55.803 -0.067 0.000 0.840 129 Q CB -0.074 28.604 28.738 -0.100 0.000 0.898 129 Q HN 0.284 nan 8.270 nan 0.000 0.424 130 L N -0.194 120.995 121.223 -0.057 0.000 1.989 130 L HA -0.209 3.302 4.340 -1.382 0.000 0.211 130 L C 2.558 179.423 176.870 -0.008 0.000 1.071 130 L CA 1.644 56.468 54.840 -0.026 0.000 0.749 130 L CB -1.002 41.055 42.059 -0.004 0.000 0.890 130 L HN 0.266 nan 8.230 nan 0.000 0.431 131 T N -0.343 114.205 114.554 -0.009 0.000 2.680 131 T HA -0.242 3.279 4.350 -1.382 0.000 0.268 131 T C 1.858 176.553 174.700 -0.008 0.000 1.033 131 T CA 2.056 64.153 62.100 -0.006 0.000 1.152 131 T CB -0.293 68.570 68.868 -0.008 0.000 0.859 131 T HN 0.574 nan 8.240 nan 0.000 0.452 132 S N -0.311 115.379 115.700 -0.016 0.000 2.575 132 S HA 0.411 4.052 4.470 -1.382 0.000 0.215 132 S C 1.665 176.255 174.600 -0.016 0.000 0.966 132 S CA 0.628 58.818 58.200 -0.016 0.000 0.911 132 S CB 0.185 63.372 63.200 -0.021 0.000 0.780 132 S HN 0.789 nan 8.310 nan 0.000 0.514 133 G N 0.031 108.823 108.800 -0.013 0.000 2.176 133 G HA2 -0.107 3.024 3.960 -1.382 0.000 0.253 133 G HA3 -0.107 3.024 3.960 -1.382 0.000 0.253 133 G C 0.414 175.304 174.900 -0.016 0.000 0.979 133 G CA -0.154 44.942 45.100 -0.007 0.000 0.641 133 G HN 1.087 nan 8.290 nan 0.000 0.530 134 G N -0.936 107.842 108.800 -0.036 0.000 2.511 134 G HA2 0.835 3.966 3.960 -1.382 0.000 0.316 134 G HA3 0.835 3.966 3.960 -1.382 0.000 0.316 134 G C -0.122 174.721 174.900 -0.094 0.000 1.210 134 G CA -0.055 45.012 45.100 -0.056 0.000 0.969 134 G HN 1.725 nan 8.290 nan 0.000 0.492 135 A N 0.169 122.910 122.820 -0.132 0.000 2.667 135 A HA 0.642 4.133 4.320 -1.382 0.000 0.291 135 A C -0.393 177.030 177.584 -0.268 0.000 1.123 135 A CA -0.407 51.480 52.037 -0.251 0.000 0.832 135 A CB 0.760 19.633 19.000 -0.212 0.000 1.396 135 A HN 0.730 nan 8.150 nan 0.000 0.401 136 S N 0.600 116.130 115.700 -0.282 0.000 2.472 136 S HA 0.704 4.345 4.470 -1.382 0.000 0.303 136 S C -0.216 174.216 174.600 -0.281 0.000 1.099 136 S CA -0.588 57.458 58.200 -0.257 0.000 1.077 136 S CB 1.770 64.860 63.200 -0.184 0.000 1.031 136 S HN 0.718 nan 8.310 nan 0.000 0.487 137 V N 3.094 122.834 119.914 -0.289 0.000 2.417 137 V HA 0.534 3.825 4.120 -1.382 0.000 0.291 137 V C -0.375 175.677 176.094 -0.069 0.000 1.024 137 V CA -0.670 61.536 62.300 -0.157 0.000 0.861 137 V CB 1.510 33.239 31.823 -0.157 0.000 0.985 137 V HN 0.663 nan 8.190 nan 0.000 0.436 138 V N 3.684 123.667 119.914 0.114 0.000 2.513 138 V HA 0.518 3.809 4.120 -1.382 0.000 0.299 138 V C -0.306 175.907 176.094 0.199 0.000 1.035 138 V CA -0.426 61.915 62.300 0.068 0.000 0.889 138 V CB 1.911 33.617 31.823 -0.195 0.000 0.988 138 V HN 1.031 nan 8.190 nan 0.000 0.440 139 c N 5.645 124.305 118.600 0.100 0.000 2.498 139 c HA 0.789 4.530 4.570 -1.382 0.000 0.316 139 c C -1.191 172.815 174.090 -0.139 0.000 1.209 139 c CA -0.600 55.725 56.329 -0.006 0.000 1.518 139 c CB 0.659 43.099 42.510 -0.117 0.000 2.147 139 c HN 0.691 nan 8.230 nan 0.000 0.483 140 F N 5.503 125.544 119.950 0.153 0.000 2.493 140 F HA 0.678 5.211 4.527 0.011 0.000 0.329 140 F C -0.358 175.485 175.800 0.072 0.000 1.126 140 F CA -0.941 57.133 58.000 0.123 0.000 0.937 140 F CB 1.646 40.763 39.000 0.196 0.000 1.146 140 F HN 0.278 nan 8.300 nan 0.000 0.442 141 L N 4.773 126.166 121.223 0.284 0.000 2.384 141 L HA 0.445 3.956 4.340 -1.382 0.000 0.261 141 L C -0.605 176.474 176.870 0.347 0.000 1.024 141 L CA -0.392 54.568 54.840 0.201 0.000 0.899 141 L CB 0.473 42.549 42.059 0.028 0.000 1.243 141 L HN 0.366 nan 8.230 nan 0.000 0.449 142 N N 2.328 121.184 118.700 0.259 0.000 2.430 142 N HA 0.366 4.277 4.740 -1.382 0.000 0.292 142 N C -0.291 175.332 175.510 0.188 0.000 1.051 142 N CA -0.707 52.459 53.050 0.193 0.000 0.917 142 N CB 1.252 39.787 38.487 0.080 0.000 1.164 142 N HN 0.460 nan 8.380 nan 0.000 0.484 143 N N -0.136 118.622 118.700 0.096 0.000 2.753 143 N HA -0.195 3.716 4.740 -1.382 0.000 0.252 143 N C -1.263 174.323 175.510 0.126 0.000 1.071 143 N CA 0.444 53.519 53.050 0.041 0.000 0.690 143 N CB -1.671 36.839 38.487 0.038 0.000 0.906 143 N HN 0.501 nan 8.380 nan 0.000 0.552 144 F N -1.703 118.302 119.950 0.091 0.000 2.541 144 F HA 0.862 4.553 4.527 -1.394 0.000 0.331 144 F C -0.268 175.700 175.800 0.281 0.000 1.057 144 F CA -1.418 56.611 58.000 0.049 0.000 0.975 144 F CB 1.251 40.113 39.000 -0.231 0.000 1.246 144 F HN 0.031 nan 8.300 nan 0.000 0.484 145 Y N 2.090 122.615 120.300 0.375 0.000 2.436 145 Y HA 0.476 4.196 4.550 -1.384 0.000 0.327 145 Y C -3.020 173.203 175.900 0.538 0.000 1.138 145 Y CA -2.117 56.231 58.100 0.413 0.000 1.042 145 Y CB 2.323 40.908 38.460 0.209 0.000 1.302 145 Y HN 0.539 nan 8.280 nan 0.000 0.439 146 P HA 0.182 nan 4.420 nan 0.000 0.282 146 P C -0.307 177.075 177.300 0.138 0.000 1.287 146 P CA -0.261 62.443 63.100 -0.661 0.000 0.792 146 P CB 1.129 32.471 31.700 -0.598 0.000 1.163 147 K N -0.919 119.446 120.400 -0.057 0.000 2.283 147 K HA -0.063 3.428 4.320 -1.382 0.000 0.202 147 K C 0.113 176.860 176.600 0.244 0.000 1.048 147 K CA 0.938 57.177 56.287 -0.080 0.000 0.948 147 K CB -0.587 31.427 32.500 -0.811 0.000 0.742 147 K HN 0.207 nan 8.250 nan 0.000 0.458 148 D N 1.033 121.502 120.400 0.116 0.000 2.351 148 D HA 0.344 4.155 4.640 -1.382 0.000 0.251 148 D C -1.166 175.230 176.300 0.160 0.000 1.137 148 D CA -0.153 53.908 54.000 0.101 0.000 0.879 148 D CB 0.720 41.516 40.800 -0.006 0.000 1.181 148 D HN 0.294 nan 8.370 nan 0.000 0.448 149 I N 3.028 123.673 120.570 0.123 0.000 2.715 149 I HA 0.203 3.544 4.170 -1.382 0.000 0.288 149 I C -1.748 174.387 176.117 0.030 0.000 1.371 149 I CA -0.746 60.573 61.300 0.031 0.000 1.056 149 I CB 1.489 39.328 38.000 -0.268 0.000 1.339 149 I HN 0.183 nan 8.210 nan 0.000 0.425 150 N N 6.545 125.243 118.700 -0.004 0.000 2.414 150 N HA 0.370 4.281 4.740 -1.382 0.000 0.256 150 N C -1.561 173.918 175.510 -0.051 0.000 1.029 150 N CA -0.085 52.964 53.050 -0.002 0.000 0.948 150 N CB 1.836 40.320 38.487 -0.006 0.000 1.102 150 N HN 0.430 nan 8.380 nan 0.000 0.496 151 V N 3.905 123.789 119.914 -0.051 0.000 2.417 151 V HA 0.514 3.805 4.120 -1.382 0.000 0.291 151 V C -0.621 175.396 176.094 -0.129 0.000 1.024 151 V CA -0.630 61.588 62.300 -0.137 0.000 0.861 151 V CB 1.038 32.755 31.823 -0.176 0.000 0.985 151 V HN 0.628 nan 8.190 nan 0.000 0.436 152 K N 5.151 125.431 120.400 -0.199 0.000 2.371 152 K HA 0.520 4.011 4.320 -1.382 0.000 0.251 152 K C -1.844 174.617 176.600 -0.232 0.000 0.934 152 K CA -0.670 55.544 56.287 -0.123 0.000 0.798 152 K CB 1.850 34.312 32.500 -0.064 0.000 1.204 152 K HN 0.732 nan 8.250 nan 0.000 0.427 153 W N 2.618 123.910 121.300 -0.013 0.000 2.478 153 W HA 0.419 4.209 4.660 -1.451 0.000 0.318 153 W C -0.367 176.134 176.519 -0.030 0.000 1.062 153 W CA -0.593 56.746 57.345 -0.010 0.000 1.210 153 W CB 1.613 31.078 29.460 0.008 0.000 1.325 153 W HN 0.207 nan 8.180 nan 0.000 0.496 154 K N 4.096 124.638 120.400 0.236 0.000 2.426 154 K HA 0.555 4.046 4.320 -1.382 0.000 0.254 154 K C -1.017 175.580 176.600 -0.005 0.000 0.936 154 K CA -0.722 55.605 56.287 0.067 0.000 0.801 154 K CB 1.977 34.471 32.500 -0.010 0.000 1.139 154 K HN 0.355 nan 8.250 nan 0.000 0.424 155 I N 3.176 123.670 120.570 -0.126 0.000 2.382 155 I HA 0.130 3.471 4.170 -1.382 0.000 0.285 155 I C -0.386 175.504 176.117 -0.378 0.000 1.007 155 I CA -0.408 60.680 61.300 -0.354 0.000 1.142 155 I CB 1.505 39.264 38.000 -0.401 0.000 1.289 155 I HN 0.688 nan 8.210 nan 0.000 0.453 156 D N 4.750 124.923 120.400 -0.378 0.000 3.067 156 D HA -0.225 3.586 4.640 -1.382 0.000 0.216 156 D C 1.117 177.320 176.300 -0.163 0.000 1.162 156 D CA 2.017 55.868 54.000 -0.249 0.000 0.960 156 D CB -1.023 39.652 40.800 -0.209 0.000 1.129 156 D HN 1.122 nan 8.370 nan 0.000 0.408 157 G N -1.592 107.119 108.800 -0.149 0.000 2.192 157 G HA2 -0.133 2.998 3.960 -1.382 0.000 0.193 157 G HA3 -0.133 2.998 3.960 -1.382 0.000 0.193 157 G C 0.194 175.045 174.900 -0.082 0.000 0.999 157 G CA 0.565 45.607 45.100 -0.097 0.000 0.659 157 G HN 1.134 nan 8.290 nan 0.000 0.503 158 S N -0.282 115.355 115.700 -0.106 0.000 2.565 158 S HA 0.705 4.346 4.470 -1.382 0.000 0.290 158 S C -0.212 174.355 174.600 -0.054 0.000 1.150 158 S CA -0.491 57.661 58.200 -0.079 0.000 1.058 158 S CB 2.666 65.808 63.200 -0.098 0.000 1.032 158 S HN 0.395 nan 8.310 nan 0.000 0.510 159 E N 0.604 120.791 120.200 -0.021 0.000 2.259 159 E HA 0.275 3.796 4.350 -1.382 0.000 0.281 159 E C -0.524 176.092 176.600 0.027 0.000 1.027 159 E CA -0.576 55.833 56.400 0.016 0.000 0.838 159 E CB 0.690 30.402 29.700 0.020 0.000 1.066 159 E HN 0.577 nan 8.360 nan 0.000 0.401 160 R N 3.090 123.633 120.500 0.072 0.000 2.288 160 R HA 0.122 3.633 4.340 -1.382 0.000 0.326 160 R C 0.308 176.660 176.300 0.086 0.000 0.959 160 R CA 0.095 56.230 56.100 0.058 0.000 0.834 160 R CB 0.660 30.982 30.300 0.037 0.000 1.157 160 R HN 0.568 nan 8.270 nan 0.000 0.470 161 Q N 1.859 121.693 119.800 0.056 0.000 2.349 161 Q HA 0.205 3.716 4.340 -1.382 0.000 0.209 161 Q C -0.152 175.874 176.000 0.044 0.000 0.920 161 Q CA -0.069 55.772 55.803 0.064 0.000 0.901 161 Q CB 0.195 28.964 28.738 0.051 0.000 1.021 161 Q HN 0.456 nan 8.270 nan 0.000 0.519 162 N N 1.458 120.170 118.700 0.021 0.000 2.483 162 N HA 0.157 4.068 4.740 -1.382 0.000 0.264 162 N C 0.531 176.029 175.510 -0.020 0.000 1.197 162 N CA 1.244 54.298 53.050 0.007 0.000 0.927 162 N CB 0.965 39.455 38.487 0.005 0.000 1.065 162 N HN 0.472 nan 8.380 nan 0.000 0.461 163 G N 0.438 109.227 108.800 -0.018 0.000 2.225 163 G HA2 -0.217 2.914 3.960 -1.382 0.000 0.264 163 G HA3 -0.217 2.914 3.960 -1.382 0.000 0.264 163 G C -0.335 174.519 174.900 -0.077 0.000 1.060 163 G CA 0.040 45.114 45.100 -0.043 0.000 0.833 163 G HN 0.434 nan 8.290 nan 0.000 0.498 164 V N 0.456 120.349 119.914 -0.035 0.000 2.472 164 V HA 0.751 4.042 4.120 -1.382 0.000 0.290 164 V C 0.586 176.693 176.094 0.021 0.000 1.037 164 V CA -0.678 61.611 62.300 -0.019 0.000 0.908 164 V CB 1.811 33.685 31.823 0.084 0.000 0.985 164 V HN 0.345 nan 8.190 nan 0.000 0.454 165 L N 4.973 126.205 121.223 0.015 0.000 2.381 165 L HA 0.622 4.133 4.340 -1.382 0.000 0.274 165 L C -0.440 176.435 176.870 0.009 0.000 0.988 165 L CA -0.474 54.381 54.840 0.025 0.000 0.824 165 L CB 1.865 43.928 42.059 0.007 0.000 1.263 165 L HN 0.569 nan 8.230 nan 0.000 0.410 166 N N 1.352 120.045 118.700 -0.012 0.000 2.319 166 N HA 0.570 4.481 4.740 -1.382 0.000 0.305 166 N C -1.229 174.165 175.510 -0.193 0.000 1.103 166 N CA -0.479 52.448 53.050 -0.205 0.000 0.815 166 N CB 2.426 40.695 38.487 -0.362 0.000 1.288 166 N HN 0.444 nan 8.380 nan 0.000 0.493 167 S N 0.762 116.248 115.700 -0.358 0.000 2.572 167 S HA 0.527 4.168 4.470 -1.382 0.000 0.274 167 S C -1.789 172.733 174.600 -0.130 0.000 1.150 167 S CA -0.720 57.450 58.200 -0.050 0.000 0.944 167 S CB 0.729 63.955 63.200 0.042 0.000 1.071 167 S HN 0.404 nan 8.310 nan 0.000 0.479 168 W N 3.369 124.745 121.300 0.128 0.000 2.573 168 W HA 0.349 4.206 4.660 -1.339 0.000 0.326 168 W C 0.498 177.091 176.519 0.125 0.000 1.049 168 W CA -0.771 56.658 57.345 0.141 0.000 1.220 168 W CB 1.784 31.315 29.460 0.117 0.000 1.373 168 W HN 0.745 nan 8.180 nan 0.000 0.507 169 T N -0.883 113.867 114.554 0.327 0.000 2.882 169 T HA 0.164 3.685 4.350 -1.382 0.000 0.287 169 T C 0.093 174.965 174.700 0.286 0.000 1.014 169 T CA -0.617 61.621 62.100 0.231 0.000 1.049 169 T CB 1.532 70.482 68.868 0.137 0.000 1.001 169 T HN 0.192 nan 8.240 nan 0.000 0.525 170 D N 0.804 121.327 120.400 0.205 0.000 2.377 170 D HA 0.080 3.891 4.640 -1.382 0.000 0.245 170 D C 0.432 176.810 176.300 0.129 0.000 1.196 170 D CA -0.274 53.855 54.000 0.216 0.000 0.962 170 D CB 0.488 41.370 40.800 0.136 0.000 1.127 170 D HN 0.716 nan 8.370 nan 0.000 0.471 171 Q N 1.124 120.957 119.800 0.056 0.000 2.264 171 Q HA -0.091 3.420 4.340 -1.382 0.000 0.296 171 Q C -0.616 175.260 176.000 -0.206 0.000 1.103 171 Q CA 0.088 55.667 55.803 -0.375 0.000 0.967 171 Q CB 0.189 28.709 28.738 -0.363 0.000 1.090 171 Q HN 0.267 nan 8.270 nan 0.000 0.379 172 D N 1.924 122.185 120.400 -0.232 0.000 2.531 172 D HA -0.097 3.714 4.640 -1.382 0.000 0.239 172 D C 1.062 177.292 176.300 -0.117 0.000 1.144 172 D CA 0.827 54.746 54.000 -0.134 0.000 0.869 172 D CB 0.835 41.556 40.800 -0.131 0.000 1.160 172 D HN 0.618 nan 8.370 nan 0.000 0.484 173 S N 3.756 119.413 115.700 -0.072 0.000 2.423 173 S HA -0.141 3.500 4.470 -1.382 0.000 0.231 173 S C 1.582 176.146 174.600 -0.060 0.000 1.014 173 S CA 0.544 58.710 58.200 -0.057 0.000 0.965 173 S CB -0.022 63.158 63.200 -0.033 0.000 0.785 173 S HN 0.389 nan 8.310 nan 0.000 0.495 174 K N 1.605 121.968 120.400 -0.061 0.000 2.098 174 K HA 0.044 3.535 4.320 -1.382 0.000 0.203 174 K C 1.363 177.922 176.600 -0.069 0.000 1.051 174 K CA 1.561 57.815 56.287 -0.056 0.000 0.957 174 K CB -0.334 32.139 32.500 -0.045 0.000 0.738 174 K HN 0.753 nan 8.250 nan 0.000 0.447 175 D N -1.681 118.666 120.400 -0.088 0.000 2.500 175 D HA 0.057 3.868 4.640 -1.382 0.000 0.217 175 D C -0.211 176.002 176.300 -0.146 0.000 1.159 175 D CA 0.065 54.005 54.000 -0.099 0.000 0.828 175 D CB 0.434 41.188 40.800 -0.078 0.000 1.039 175 D HN -0.121 nan 8.370 nan 0.000 0.512 176 S N -0.587 115.006 115.700 -0.178 0.000 3.490 176 S HA -0.166 3.475 4.470 -1.382 0.000 0.301 176 S C 0.550 174.953 174.600 -0.328 0.000 1.233 176 S CA 1.086 59.134 58.200 -0.254 0.000 0.914 176 S CB -2.646 60.404 63.200 -0.251 0.000 1.047 176 S HN 0.857 nan 8.310 nan 0.000 0.602 177 T N -1.119 113.268 114.554 -0.278 0.000 2.912 177 T HA 0.740 4.261 4.350 -1.382 0.000 0.280 177 T C -0.285 174.147 174.700 -0.446 0.000 0.989 177 T CA -0.586 61.359 62.100 -0.258 0.000 0.995 177 T CB 0.983 69.779 68.868 -0.120 0.000 1.077 177 T HN 0.159 nan 8.240 nan 0.000 0.531 178 Y N -0.449 119.679 120.300 -0.287 0.000 2.528 178 Y HA 0.664 4.382 4.550 -1.387 0.000 0.335 178 Y C 0.553 176.133 175.900 -0.533 0.000 1.093 178 Y CA -0.826 57.036 58.100 -0.398 0.000 1.134 178 Y CB 2.440 40.584 38.460 -0.527 0.000 1.253 178 Y HN 0.792 nan 8.280 nan 0.000 0.478 179 S N 2.344 118.026 115.700 -0.030 0.000 2.569 179 S HA 0.673 4.314 4.470 -1.382 0.000 0.280 179 S C -1.282 173.459 174.600 0.235 0.000 1.111 179 S CA -0.905 57.356 58.200 0.101 0.000 0.887 179 S CB 1.991 65.235 63.200 0.074 0.000 1.095 179 S HN 0.646 nan 8.310 nan 0.000 0.476 180 M N 2.039 121.815 119.600 0.293 0.000 2.572 180 M HA 0.632 4.283 4.480 -1.382 0.000 0.299 180 M C -1.492 174.875 176.300 0.111 0.000 1.205 180 M CA -0.409 54.924 55.300 0.055 0.000 0.876 180 M CB 2.155 34.718 32.600 -0.062 0.000 1.728 180 M HN 0.667 nan 8.290 nan 0.000 0.458 181 S N 1.917 117.610 115.700 -0.011 0.000 2.594 181 S HA 0.620 4.261 4.470 -1.382 0.000 0.296 181 S C -1.519 173.036 174.600 -0.075 0.000 1.124 181 S CA -0.420 57.829 58.200 0.082 0.000 1.011 181 S CB 1.732 65.068 63.200 0.227 0.000 1.016 181 S HN 0.699 nan 8.310 nan 0.000 0.485 182 S N 3.158 118.839 115.700 -0.031 0.000 2.519 182 S HA 0.711 4.353 4.470 -1.382 0.000 0.309 182 S C -1.024 173.712 174.600 0.227 0.000 1.100 182 S CA -0.375 57.892 58.200 0.111 0.000 1.059 182 S CB 1.163 64.476 63.200 0.189 0.000 1.008 182 S HN 0.784 nan 8.310 nan 0.000 0.478 183 T N 4.937 119.559 114.554 0.113 0.000 2.809 183 T HA 0.424 3.945 4.350 -1.382 0.000 0.284 183 T C -0.981 173.580 174.700 -0.233 0.000 0.992 183 T CA -0.443 61.630 62.100 -0.044 0.000 0.957 183 T CB 1.102 69.920 68.868 -0.084 0.000 0.942 183 T HN 0.465 nan 8.240 nan 0.000 0.439 184 L N 4.075 124.938 121.223 -0.600 0.000 2.264 184 L HA 0.554 4.065 4.340 -1.382 0.000 0.289 184 L C -0.237 176.390 176.870 -0.406 0.000 1.044 184 L CA 0.213 54.626 54.840 -0.713 0.000 0.807 184 L CB 0.811 42.087 42.059 -1.306 0.000 1.192 184 L HN 0.606 nan 8.230 nan 0.000 0.425 185 T N 6.748 121.150 114.554 -0.254 0.000 2.772 185 T HA 0.654 4.175 4.350 -1.382 0.000 0.288 185 T C -0.172 174.458 174.700 -0.117 0.000 0.994 185 T CA -0.310 61.688 62.100 -0.171 0.000 0.951 185 T CB 0.623 69.419 68.868 -0.121 0.000 0.933 185 T HN 0.446 nan 8.240 nan 0.000 0.447 186 L N 1.715 122.882 121.223 -0.093 0.000 2.256 186 L HA 0.730 4.241 4.340 -1.382 0.000 0.261 186 L C 0.969 177.834 176.870 -0.008 0.000 1.022 186 L CA -1.409 53.419 54.840 -0.019 0.000 0.828 186 L CB 1.175 43.266 42.059 0.052 0.000 1.374 186 L HN 0.572 nan 8.230 nan 0.000 0.436 187 T N -3.426 111.145 114.554 0.028 0.000 2.882 187 T HA 0.170 3.691 4.350 -1.382 0.000 0.287 187 T C 0.778 175.517 174.700 0.065 0.000 1.014 187 T CA -0.546 61.571 62.100 0.029 0.000 1.049 187 T CB 1.277 70.163 68.868 0.030 0.000 1.001 187 T HN 0.706 nan 8.240 nan 0.000 0.525 188 K N 0.183 120.615 120.400 0.054 0.000 2.152 188 K HA -0.191 3.300 4.320 -1.382 0.000 0.206 188 K C 1.605 178.281 176.600 0.126 0.000 1.048 188 K CA 1.617 57.963 56.287 0.099 0.000 0.933 188 K CB -0.249 32.287 32.500 0.060 0.000 0.721 188 K HN 0.667 nan 8.250 nan 0.000 0.447 189 D N 0.611 121.055 120.400 0.074 0.000 2.117 189 D HA -0.158 3.653 4.640 -1.382 0.000 0.198 189 D C 1.711 178.037 176.300 0.044 0.000 0.982 189 D CA 1.099 55.126 54.000 0.045 0.000 0.828 189 D CB 0.140 40.955 40.800 0.024 0.000 0.967 189 D HN 0.337 nan 8.370 nan 0.000 0.464 190 E N -1.375 118.875 120.200 0.083 0.000 2.107 190 E HA -0.180 3.341 4.350 -1.382 0.000 0.191 190 E C 1.893 178.615 176.600 0.204 0.000 0.982 190 E CA 0.353 56.821 56.400 0.113 0.000 0.809 190 E CB -0.119 29.667 29.700 0.145 0.000 0.756 190 E HN 0.298 nan 8.360 nan 0.000 0.459 191 Y N 1.536 121.901 120.300 0.107 0.000 2.274 191 Y HA -0.122 3.607 4.550 -1.369 0.000 0.290 191 Y C 1.528 177.523 175.900 0.158 0.000 1.145 191 Y CA 1.665 59.854 58.100 0.148 0.000 1.203 191 Y CB 0.168 38.635 38.460 0.011 0.000 0.984 191 Y HN 0.034 nan 8.280 nan 0.000 0.533 192 E N -0.463 119.731 120.200 -0.009 0.000 2.435 192 E HA -0.062 3.459 4.350 -1.382 0.000 0.195 192 E C 1.779 178.303 176.600 -0.126 0.000 1.029 192 E CA 0.055 56.397 56.400 -0.098 0.000 0.865 192 E CB 0.057 29.758 29.700 0.002 0.000 0.833 192 E HN 0.335 nan 8.360 nan 0.000 0.510 193 R N 0.405 120.806 120.500 -0.164 0.000 2.334 193 R HA 0.048 3.559 4.340 -1.382 0.000 0.216 193 R C -0.070 175.920 176.300 -0.517 0.000 0.905 193 R CA 0.187 56.104 56.100 -0.306 0.000 1.064 193 R CB 0.373 30.465 30.300 -0.347 0.000 1.046 193 R HN 0.100 nan 8.270 nan 0.000 0.508 194 H N -1.855 117.178 119.070 -0.062 0.000 2.907 194 H HA 0.194 3.921 4.556 -1.383 0.000 0.361 194 H C -0.358 174.872 175.328 -0.163 0.000 1.194 194 H CA -0.702 55.267 56.048 -0.131 0.000 1.152 194 H CB 2.037 31.688 29.762 -0.186 0.000 1.867 194 H HN -0.091 nan 8.280 nan 0.000 0.561 195 N N -0.737 117.887 118.700 -0.126 0.000 2.474 195 N HA -0.035 3.876 4.740 -1.382 0.000 0.224 195 N C -0.225 175.152 175.510 -0.223 0.000 1.092 195 N CA 0.225 53.220 53.050 -0.092 0.000 0.844 195 N CB 0.879 39.334 38.487 -0.052 0.000 1.381 195 N HN 0.300 nan 8.380 nan 0.000 0.458 196 S N -0.030 115.395 115.700 -0.459 0.000 2.438 196 S HA 0.414 4.055 4.470 -1.382 0.000 0.293 196 S C -1.616 172.507 174.600 -0.795 0.000 1.141 196 S CA -0.348 57.587 58.200 -0.442 0.000 1.080 196 S CB -0.082 62.954 63.200 -0.274 0.000 0.978 196 S HN 0.209 nan 8.310 nan 0.000 0.479 197 Y N 2.327 122.389 120.300 -0.398 0.000 2.326 197 Y HA 0.381 4.107 4.550 -1.374 0.000 0.329 197 Y C 0.239 175.993 175.900 -0.244 0.000 0.973 197 Y CA -0.782 57.106 58.100 -0.352 0.000 1.162 197 Y CB 2.122 40.225 38.460 -0.595 0.000 1.147 197 Y HN 0.440 nan 8.280 nan 0.000 0.456 198 T N 2.163 116.766 114.554 0.081 0.000 2.847 198 T HA 0.232 3.753 4.350 -1.382 0.000 0.291 198 T C -0.813 173.857 174.700 -0.050 0.000 0.998 198 T CA -0.543 61.564 62.100 0.010 0.000 0.967 198 T CB 0.727 69.566 68.868 -0.048 0.000 0.954 198 T HN 0.748 nan 8.240 nan 0.000 0.441 199 c N 3.752 122.204 118.600 -0.247 0.000 2.435 199 c HA 0.594 4.335 4.570 -1.382 0.000 0.375 199 c C 0.199 174.062 174.090 -0.378 0.000 1.281 199 c CA -0.192 55.738 56.329 -0.665 0.000 1.963 199 c CB -0.739 41.359 42.510 -0.688 0.000 2.490 199 c HN 1.000 nan 8.230 nan 0.000 0.557 200 E N 3.920 123.885 120.200 -0.391 0.000 2.265 200 E HA 0.609 4.130 4.350 -1.382 0.000 0.262 200 E C -1.121 175.351 176.600 -0.213 0.000 0.889 200 E CA -0.287 55.975 56.400 -0.229 0.000 0.789 200 E CB 1.607 31.212 29.700 -0.157 0.000 1.221 200 E HN 0.916 nan 8.360 nan 0.000 0.414 201 A N 3.066 125.784 122.820 -0.170 0.000 2.340 201 A HA 0.754 4.246 4.320 -1.382 0.000 0.331 201 A C -0.613 176.914 177.584 -0.095 0.000 1.140 201 A CA -0.497 51.448 52.037 -0.153 0.000 0.801 201 A CB 1.823 20.712 19.000 -0.186 0.000 1.234 201 A HN 0.495 nan 8.150 nan 0.000 0.469 202 T N 2.109 116.621 114.554 -0.071 0.000 2.848 202 T HA 0.607 4.128 4.350 -1.382 0.000 0.285 202 T C -0.832 173.882 174.700 0.023 0.000 0.995 202 T CA -0.240 61.844 62.100 -0.026 0.000 0.970 202 T CB 0.782 69.632 68.868 -0.029 0.000 0.976 202 T HN 0.729 nan 8.240 nan 0.000 0.441 203 H N 1.219 120.238 119.070 -0.084 0.000 3.008 203 H HA 0.340 4.069 4.556 -1.377 0.000 0.354 203 H C 0.661 175.972 175.328 -0.028 0.000 1.252 203 H CA -0.702 55.301 56.048 -0.074 0.000 1.117 203 H CB 2.167 31.869 29.762 -0.099 0.000 1.857 203 H HN 0.613 nan 8.280 nan 0.000 0.547 204 K N 0.525 120.570 120.400 -0.592 0.000 2.211 204 K HA -0.132 3.359 4.320 -1.382 0.000 0.204 204 K C 1.324 177.872 176.600 -0.087 0.000 1.047 204 K CA 2.185 58.285 56.287 -0.312 0.000 0.935 204 K CB -0.014 32.270 32.500 -0.358 0.000 0.728 204 K HN 0.633 nan 8.250 nan 0.000 0.452 205 T N -2.501 112.097 114.554 0.075 0.000 3.023 205 T HA 0.014 3.535 4.350 -1.382 0.000 0.266 205 T C 0.996 175.755 174.700 0.099 0.000 1.093 205 T CA 0.254 62.450 62.100 0.160 0.000 1.129 205 T CB 0.189 69.234 68.868 0.295 0.000 0.899 205 T HN 0.034 nan 8.240 nan 0.000 0.491 206 S N 0.813 116.563 115.700 0.082 0.000 2.482 206 S HA 0.469 4.110 4.470 -1.382 0.000 0.303 206 S C 1.244 175.856 174.600 0.020 0.000 1.091 206 S CA -0.185 58.042 58.200 0.045 0.000 1.057 206 S CB 1.711 64.935 63.200 0.039 0.000 1.031 206 S HN 0.460 nan 8.310 nan 0.000 0.485 207 T N 1.018 115.579 114.554 0.012 0.000 2.995 207 T HA 0.109 3.630 4.350 -1.382 0.000 0.269 207 T C 0.719 175.417 174.700 -0.003 0.000 1.091 207 T CA 0.947 63.047 62.100 0.001 0.000 1.128 207 T CB -0.325 68.544 68.868 0.002 0.000 0.891 207 T HN 0.671 nan 8.240 nan 0.000 0.492 208 S N 1.099 116.798 115.700 -0.002 0.000 2.599 208 S HA 0.733 4.374 4.470 -1.382 0.000 0.287 208 S C -3.230 171.362 174.600 -0.012 0.000 1.105 208 S CA -1.685 56.510 58.200 -0.008 0.000 0.899 208 S CB 1.897 65.092 63.200 -0.009 0.000 1.100 208 S HN 0.153 nan 8.310 nan 0.000 0.482 209 P HA 0.263 nan 4.420 nan 0.000 0.271 209 P C -0.586 176.692 177.300 -0.036 0.000 1.218 209 P CA -0.432 62.649 63.100 -0.033 0.000 0.780 209 P CB 0.219 31.892 31.700 -0.045 0.000 0.901 210 I N 2.560 123.102 120.570 -0.047 0.000 2.396 210 I HA 0.137 3.478 4.170 -1.382 0.000 0.289 210 I C 0.446 176.520 176.117 -0.072 0.000 1.056 210 I CA -0.444 60.825 61.300 -0.051 0.000 1.365 210 I CB 0.507 38.475 38.000 -0.054 0.000 1.407 210 I HN 0.041 nan 8.210 nan 0.000 0.509 211 V N 8.034 127.913 119.914 -0.058 0.000 2.384 211 V HA 0.379 3.670 4.120 -1.382 0.000 0.287 211 V C 0.118 176.180 176.094 -0.054 0.000 1.020 211 V CA -0.699 61.561 62.300 -0.066 0.000 0.850 211 V CB 1.776 33.568 31.823 -0.052 0.000 0.987 211 V HN 0.558 nan 8.190 nan 0.000 0.436 212 K N 3.510 123.869 120.400 -0.068 0.000 2.292 212 K HA 0.770 4.261 4.320 -1.382 0.000 0.257 212 K C -0.509 176.090 176.600 -0.001 0.000 0.940 212 K CA -0.291 55.976 56.287 -0.032 0.000 0.811 212 K CB 2.154 34.627 32.500 -0.045 0.000 1.120 212 K HN 0.837 nan 8.250 nan 0.000 0.428 213 S N 1.231 116.961 115.700 0.050 0.000 2.671 213 S HA 0.837 4.478 4.470 -1.382 0.000 0.277 213 S C -0.824 173.898 174.600 0.203 0.000 1.165 213 S CA -0.960 57.280 58.200 0.066 0.000 0.822 213 S CB 1.306 64.488 63.200 -0.029 0.000 1.150 213 S HN 0.487 nan 8.310 nan 0.000 0.479 214 F N -1.514 118.506 119.950 0.118 0.000 2.711 214 F HA 0.742 4.435 4.527 -1.390 0.000 0.313 214 F C -1.718 174.181 175.800 0.164 0.000 1.141 214 F CA -1.104 56.965 58.000 0.115 0.000 0.941 214 F CB 0.929 39.995 39.000 0.108 0.000 1.349 214 F HN 0.451 nan 8.300 nan 0.000 0.464 215 N N 1.725 120.605 118.700 0.299 0.000 2.417 215 N HA 0.286 4.197 4.740 -1.382 0.000 0.274 215 N C 0.669 176.406 175.510 0.377 0.000 0.987 215 N CA -0.698 52.480 53.050 0.214 0.000 0.912 215 N CB 2.290 40.845 38.487 0.113 0.000 1.177 215 N HN 0.895 nan 8.380 nan 0.000 0.490 216 R N 2.964 123.705 120.500 0.401 0.000 2.133 216 R HA -0.245 3.266 4.340 -1.382 0.000 0.245 216 R C 1.362 177.789 176.300 0.212 0.000 1.137 216 R CA 2.131 58.452 56.100 0.369 0.000 0.947 216 R CB -0.151 30.218 30.300 0.115 0.000 0.865 216 R HN 0.647 nan 8.270 nan 0.000 0.437 217 N N 0.694 119.470 118.700 0.126 0.000 2.430 217 N HA -0.155 3.756 4.740 -1.382 0.000 0.186 217 N C -0.274 175.287 175.510 0.086 0.000 1.032 217 N CA 1.124 54.222 53.050 0.080 0.000 0.893 217 N CB -0.095 38.420 38.487 0.047 0.000 0.957 217 N HN 0.506 nan 8.380 nan 0.000 0.442 218 E N 0.000 120.268 120.200 0.114 0.000 2.725 218 E HA 0.000 3.521 4.350 -1.382 0.000 0.291 218 E CA 0.000 56.456 56.400 0.094 0.000 0.976 218 E CB 0.000 29.757 29.700 0.096 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440