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 1vpo_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVVTQTPLS LPVSLGDQAS IScRSSEVIV TRNGYTPIEW YLQKPGQSPK DATA SEQUENCE LLIYKAYKRF PGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFDGSTVP DATA SEQUENCE PKFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRDEC 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 0.000 176.287 176.300 -0.022 0.000 2.045 1 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 V N 0.842 120.735 119.914 -0.036 0.000 3.264 2 V HA 0.609 4.732 4.120 0.005 0.000 0.304 2 V C 0.356 176.436 176.094 -0.023 0.000 1.086 2 V CA -0.537 61.743 62.300 -0.033 0.000 1.090 2 V CB 1.487 33.275 31.823 -0.057 0.000 1.112 2 V HN 0.339 nan 8.190 nan 0.000 0.472 3 V N 1.672 121.580 119.914 -0.011 0.000 2.525 3 V HA 0.379 4.502 4.120 0.005 0.000 0.299 3 V C -0.479 175.622 176.094 0.011 0.000 1.034 3 V CA -0.501 61.803 62.300 0.006 0.000 0.863 3 V CB 1.810 33.643 31.823 0.017 0.000 0.999 3 V HN 0.571 nan 8.190 nan 0.000 0.423 4 V N 3.888 123.813 119.914 0.018 0.000 2.328 4 V HA 0.394 4.517 4.120 0.005 0.000 0.278 4 V C 0.367 176.498 176.094 0.063 0.000 1.021 4 V CA -0.196 62.120 62.300 0.027 0.000 0.838 4 V CB 1.698 33.520 31.823 -0.002 0.000 0.999 4 V HN 0.932 nan 8.190 nan 0.000 0.447 5 T N 5.626 120.222 114.554 0.070 0.000 2.744 5 T HA 0.391 4.744 4.350 0.005 0.000 0.291 5 T C -0.295 174.469 174.700 0.108 0.000 0.957 5 T CA -0.171 61.979 62.100 0.083 0.000 1.002 5 T CB 1.126 70.036 68.868 0.070 0.000 0.919 5 T HN 0.718 nan 8.240 nan 0.000 0.468 6 Q N 1.994 121.866 119.800 0.121 0.000 2.274 6 Q HA 0.593 4.936 4.340 0.005 0.000 0.260 6 Q C -1.047 175.030 176.000 0.130 0.000 0.974 6 Q CA -0.525 55.371 55.803 0.154 0.000 0.876 6 Q CB 1.230 30.076 28.738 0.180 0.000 1.297 6 Q HN 0.585 nan 8.270 nan 0.000 0.446 7 T N 4.921 119.559 114.554 0.141 0.000 2.952 7 T HA 0.536 4.889 4.350 0.005 0.000 0.305 7 T C -2.646 172.111 174.700 0.095 0.000 1.064 7 T CA -1.011 61.149 62.100 0.100 0.000 1.008 7 T CB 1.867 70.783 68.868 0.080 0.000 1.078 7 T HN 0.521 nan 8.240 nan 0.000 0.459 8 P HA 0.476 nan 4.420 nan 0.000 0.301 8 P C 0.570 177.902 177.300 0.052 0.000 1.309 8 P CA -0.689 62.441 63.100 0.050 0.000 0.782 8 P CB 1.453 33.172 31.700 0.032 0.000 1.282 9 L N -1.347 119.899 121.223 0.038 0.000 2.179 9 L HA 0.049 4.392 4.340 0.005 0.000 0.208 9 L C 1.456 178.342 176.870 0.027 0.000 1.096 9 L CA 1.420 56.279 54.840 0.031 0.000 0.779 9 L CB -0.261 41.809 42.059 0.019 0.000 0.922 9 L HN 0.383 nan 8.230 nan 0.000 0.443 10 S N -0.479 115.236 115.700 0.025 0.000 2.547 10 S HA 0.538 5.012 4.470 0.005 0.000 0.281 10 S C -1.224 173.397 174.600 0.035 0.000 1.118 10 S CA -0.533 57.685 58.200 0.031 0.000 0.947 10 S CB 1.797 65.004 63.200 0.012 0.000 1.053 10 S HN 0.015 nan 8.310 nan 0.000 0.482 11 L N 6.362 127.614 121.223 0.049 0.000 2.417 11 L HA 0.590 4.933 4.340 0.005 0.000 0.259 11 L C -2.768 174.133 176.870 0.052 0.000 1.023 11 L CA -1.637 53.224 54.840 0.035 0.000 0.901 11 L CB 1.516 43.581 42.059 0.009 0.000 1.227 11 L HN 0.376 nan 8.230 nan 0.000 0.454 12 P HA 0.354 nan 4.420 nan 0.000 0.276 12 P C -1.247 176.089 177.300 0.059 0.000 1.243 12 P CA -0.043 63.115 63.100 0.097 0.000 0.768 12 P CB 1.328 33.100 31.700 0.120 0.000 0.856 13 V N 2.599 122.543 119.914 0.049 0.000 2.888 13 V HA 0.332 4.456 4.120 0.005 0.000 0.309 13 V C -0.104 175.993 176.094 0.004 0.000 1.114 13 V CA -0.652 61.656 62.300 0.012 0.000 0.940 13 V CB 2.379 34.191 31.823 -0.018 0.000 1.021 13 V HN 0.339 nan 8.190 nan 0.000 0.426 14 S N 3.702 119.399 115.700 -0.006 0.000 2.562 14 S HA 0.600 5.073 4.470 0.005 0.000 0.275 14 S C -0.046 174.536 174.600 -0.030 0.000 1.281 14 S CA -0.558 57.632 58.200 -0.017 0.000 1.045 14 S CB 0.763 63.956 63.200 -0.011 0.000 0.962 14 S HN 0.526 nan 8.310 nan 0.000 0.503 15 L N 2.353 123.554 121.223 -0.036 0.000 2.543 15 L HA 0.199 4.543 4.340 0.005 0.000 0.285 15 L C 1.637 178.486 176.870 -0.036 0.000 1.236 15 L CA 0.721 55.539 54.840 -0.036 0.000 0.871 15 L CB -0.429 41.609 42.059 -0.036 0.000 1.121 15 L HN 1.072 nan 8.230 nan 0.000 0.501 16 G N 1.665 110.440 108.800 -0.041 0.000 2.284 16 G HA2 -0.262 3.702 3.960 0.005 0.000 0.247 16 G HA3 -0.262 3.702 3.960 0.005 0.000 0.247 16 G C 0.112 174.983 174.900 -0.049 0.000 1.012 16 G CA 0.183 45.258 45.100 -0.042 0.000 0.618 16 G HN 0.639 nan 8.290 nan 0.000 0.521 17 D N 0.195 120.565 120.400 -0.050 0.000 2.411 17 D HA 0.540 5.184 4.640 0.005 0.000 0.251 17 D C 0.595 176.848 176.300 -0.078 0.000 1.201 17 D CA -0.009 53.958 54.000 -0.054 0.000 0.996 17 D CB 0.497 41.272 40.800 -0.042 0.000 1.101 17 D HN 0.415 nan 8.370 nan 0.000 0.504 18 Q N 0.089 119.841 119.800 -0.081 0.000 2.245 18 Q HA 0.617 4.961 4.340 0.005 0.000 0.256 18 Q C -1.637 174.293 176.000 -0.117 0.000 0.942 18 Q CA -0.934 54.804 55.803 -0.110 0.000 0.896 18 Q CB 1.363 30.042 28.738 -0.099 0.000 1.272 18 Q HN 0.438 nan 8.270 nan 0.000 0.442 19 A N 2.596 125.318 122.820 -0.164 0.000 2.317 19 A HA 0.609 4.932 4.320 0.005 0.000 0.327 19 A C -0.953 176.512 177.584 -0.199 0.000 1.178 19 A CA -0.532 51.399 52.037 -0.177 0.000 0.817 19 A CB 1.845 20.706 19.000 -0.230 0.000 1.189 19 A HN 0.577 nan 8.150 nan 0.000 0.489 20 S N 2.117 117.720 115.700 -0.162 0.000 2.707 20 S HA 0.661 5.134 4.470 0.005 0.000 0.303 20 S C -0.998 173.523 174.600 -0.131 0.000 1.132 20 S CA -0.443 57.666 58.200 -0.152 0.000 1.046 20 S CB -0.011 63.132 63.200 -0.095 0.000 1.004 20 S HN 0.529 nan 8.310 nan 0.000 0.483 21 I N 3.439 123.899 120.570 -0.183 0.000 2.465 21 I HA 0.490 4.663 4.170 0.005 0.000 0.291 21 I C -0.158 175.978 176.117 0.031 0.000 1.014 21 I CA -0.541 60.708 61.300 -0.084 0.000 1.093 21 I CB 2.364 40.284 38.000 -0.134 0.000 1.267 21 I HN 0.449 nan 8.210 nan 0.000 0.431 22 S N 3.591 119.410 115.700 0.198 0.000 2.568 22 S HA 0.637 5.111 4.470 0.005 0.000 0.293 22 S C -1.144 173.690 174.600 0.390 0.000 1.089 22 S CA -0.546 57.842 58.200 0.314 0.000 0.945 22 S CB 2.124 65.425 63.200 0.168 0.000 1.077 22 S HN 0.618 nan 8.310 nan 0.000 0.485 23 c N 1.831 120.679 118.600 0.413 0.000 2.535 23 c HA 0.672 5.245 4.570 0.005 0.000 0.319 23 c C -0.103 174.127 174.090 0.232 0.000 1.171 23 c CA -0.747 55.745 56.329 0.272 0.000 1.394 23 c CB 1.259 43.861 42.510 0.154 0.000 1.990 23 c HN 0.978 nan 8.230 nan 0.000 0.466 24 R N 2.024 122.618 120.500 0.156 0.000 2.494 24 R HA 0.623 4.966 4.340 0.005 0.000 0.305 24 R C -0.574 175.788 176.300 0.104 0.000 0.959 24 R CA 0.064 56.242 56.100 0.128 0.000 0.864 24 R CB 1.463 31.814 30.300 0.085 0.000 1.159 24 R HN 0.725 nan 8.270 nan 0.000 0.446 25 S N 1.649 117.416 115.700 0.112 0.000 2.457 25 S HA 0.074 4.547 4.470 0.005 0.000 0.289 25 S C 0.859 175.489 174.600 0.050 0.000 1.163 25 S CA -0.516 57.725 58.200 0.068 0.000 1.078 25 S CB 1.139 64.382 63.200 0.072 0.000 0.987 25 S HN 0.741 nan 8.310 nan 0.000 0.482 26 S N 2.910 118.628 115.700 0.031 0.000 2.626 26 S HA 0.024 4.497 4.470 0.005 0.000 0.245 26 S C 0.348 174.959 174.600 0.020 0.000 0.973 26 S CA 0.401 58.616 58.200 0.024 0.000 0.959 26 S CB -0.524 62.686 63.200 0.018 0.000 0.762 26 S HN 0.820 nan 8.310 nan 0.000 0.539 27 E N -0.110 120.104 120.200 0.024 0.000 2.363 27 E HA 0.350 4.704 4.350 0.005 0.000 0.281 27 E C -1.334 175.288 176.600 0.036 0.000 0.953 27 E CA -0.850 55.562 56.400 0.020 0.000 0.778 27 E CB 1.911 31.614 29.700 0.005 0.000 1.220 27 E HN 0.024 nan 8.360 nan 0.000 0.431 28 V N 4.171 124.107 119.914 0.036 0.000 2.617 28 V HA -0.037 4.087 4.120 0.005 0.000 0.304 28 V C 0.657 176.786 176.094 0.058 0.000 1.040 28 V CA 0.262 62.595 62.300 0.055 0.000 1.149 28 V CB -0.745 31.103 31.823 0.041 0.000 0.914 28 V HN 0.480 nan 8.190 nan 0.000 0.487 29 I N 4.212 124.845 120.570 0.104 0.000 2.710 29 I HA 0.190 4.363 4.170 0.005 0.000 0.286 29 I C 0.133 176.277 176.117 0.045 0.000 1.181 29 I CA 0.159 61.501 61.300 0.071 0.000 1.430 29 I CB -0.075 38.000 38.000 0.125 0.000 1.367 29 I HN 0.206 nan 8.210 nan 0.000 0.577 30 V N 6.158 126.074 119.914 0.003 0.000 2.353 30 V HA 0.254 4.378 4.120 0.005 0.000 0.264 30 V C 0.907 177.005 176.094 0.007 0.000 1.049 30 V CA -0.422 61.880 62.300 0.004 0.000 0.896 30 V CB -0.048 31.766 31.823 -0.015 0.000 1.025 30 V HN 1.045 nan 8.190 nan 0.000 0.475 31 T N 2.915 117.488 114.554 0.031 0.000 2.937 31 T HA 0.163 4.516 4.350 0.005 0.000 0.316 31 T C 0.020 174.746 174.700 0.043 0.000 1.079 31 T CA -0.327 61.801 62.100 0.047 0.000 1.131 31 T CB 0.673 69.576 68.868 0.057 0.000 1.000 31 T HN 0.717 nan 8.240 nan 0.000 0.549 32 R N 2.155 122.696 120.500 0.069 0.000 2.360 32 R HA 0.310 4.653 4.340 0.005 0.000 0.318 32 R C 0.127 176.506 176.300 0.131 0.000 0.950 32 R CA -0.360 55.782 56.100 0.071 0.000 0.837 32 R CB -0.043 30.284 30.300 0.045 0.000 1.165 32 R HN 1.012 nan 8.270 nan 0.000 0.458 33 N N 3.161 121.922 118.700 0.102 0.000 2.708 33 N HA -0.297 4.447 4.740 0.005 0.000 0.249 33 N C 0.532 176.119 175.510 0.129 0.000 1.097 33 N CA 0.707 53.830 53.050 0.123 0.000 0.710 33 N CB -0.447 38.136 38.487 0.160 0.000 1.032 33 N HN 1.067 nan 8.380 nan 0.000 0.551 34 G N -1.312 107.531 108.800 0.072 0.000 2.850 34 G HA2 -0.346 3.618 3.960 0.005 0.000 0.207 34 G HA3 -0.346 3.618 3.960 0.005 0.000 0.207 34 G C 0.062 174.961 174.900 -0.002 0.000 1.302 34 G CA 0.094 45.178 45.100 -0.026 0.000 0.832 34 G HN 0.309 nan 8.290 nan 0.000 0.543 35 Y N 1.787 122.114 120.300 0.046 0.000 2.394 35 Y HA 0.486 5.039 4.550 0.005 0.000 0.351 35 Y C 1.353 177.269 175.900 0.027 0.000 1.272 35 Y CA 0.847 58.974 58.100 0.045 0.000 1.508 35 Y CB 0.352 38.820 38.460 0.012 0.000 1.369 35 Y HN 0.248 nan 8.280 nan 0.000 0.639 36 T N 3.705 118.382 114.554 0.205 0.000 2.767 36 T HA 0.272 4.626 4.350 0.005 0.000 0.288 36 T C -2.274 172.406 174.700 -0.033 0.000 0.963 36 T CA -2.407 59.736 62.100 0.072 0.000 1.019 36 T CB 0.608 69.534 68.868 0.096 0.000 0.923 36 T HN 0.423 nan 8.240 nan 0.000 0.468 37 P HA 0.175 nan 4.420 nan 0.000 0.249 37 P C -0.525 176.630 177.300 -0.241 0.000 1.686 37 P CA -0.229 62.793 63.100 -0.131 0.000 0.873 37 P CB -0.417 31.200 31.700 -0.140 0.000 1.828 38 I N 1.336 121.738 120.570 -0.281 0.000 2.336 38 I HA 0.335 4.508 4.170 0.005 0.000 0.292 38 I C 0.637 176.635 176.117 -0.198 0.000 0.991 38 I CA -0.646 60.412 61.300 -0.403 0.000 1.227 38 I CB 1.442 38.980 38.000 -0.769 0.000 1.366 38 I HN 0.105 nan 8.210 nan 0.000 0.466 39 E N 4.809 124.898 120.200 -0.186 0.000 2.383 39 E HA 0.484 4.837 4.350 0.005 0.000 0.275 39 E C -1.834 174.633 176.600 -0.222 0.000 0.918 39 E CA -0.694 55.666 56.400 -0.065 0.000 0.764 39 E CB 2.326 32.072 29.700 0.078 0.000 1.252 39 E HN 0.346 nan 8.360 nan 0.000 0.449 40 W N 0.920 122.182 121.300 -0.064 0.000 2.702 40 W HA 0.487 5.150 4.660 0.006 0.000 0.331 40 W C -1.018 175.385 176.519 -0.193 0.000 1.049 40 W CA -0.411 56.968 57.345 0.056 0.000 1.230 40 W CB 1.124 30.676 29.460 0.153 0.000 1.408 40 W HN 0.434 nan 8.180 nan 0.000 0.492 41 Y N 2.596 123.183 120.300 0.479 0.000 2.536 41 Y HA 0.677 5.231 4.550 0.007 0.000 0.347 41 Y C -0.606 175.451 175.900 0.262 0.000 1.000 41 Y CA -1.423 56.848 58.100 0.285 0.000 1.051 41 Y CB 1.886 40.459 38.460 0.188 0.000 1.259 41 Y HN 0.187 nan 8.280 nan 0.000 0.468 42 L N 2.735 124.072 121.223 0.190 0.000 2.381 42 L HA 0.526 4.869 4.340 0.005 0.000 0.274 42 L C -1.148 175.696 176.870 -0.044 0.000 0.988 42 L CA -0.587 54.164 54.840 -0.149 0.000 0.824 42 L CB 1.962 43.793 42.059 -0.380 0.000 1.263 42 L HN 0.732 nan 8.230 nan 0.000 0.410 43 Q N 4.410 124.192 119.800 -0.030 0.000 2.357 43 Q HA 0.436 4.780 4.340 0.005 0.000 0.266 43 Q C -1.125 174.851 176.000 -0.039 0.000 1.021 43 Q CA -0.594 55.214 55.803 0.009 0.000 0.784 43 Q CB 1.091 29.893 28.738 0.107 0.000 1.243 43 Q HN 0.660 nan 8.270 nan 0.000 0.465 44 K N 4.106 124.480 120.400 -0.044 0.000 2.118 44 K HA 0.366 4.689 4.320 0.005 0.000 0.264 44 K C -2.427 174.167 176.600 -0.010 0.000 1.000 44 K CA -1.893 54.374 56.287 -0.033 0.000 0.929 44 K CB 0.659 33.142 32.500 -0.027 0.000 1.021 44 K HN 0.457 nan 8.250 nan 0.000 0.463 45 P HA -0.128 nan 4.420 nan 0.000 0.260 45 P C 0.381 177.682 177.300 0.003 0.000 1.172 45 P CA 1.168 64.273 63.100 0.009 0.000 0.760 45 P CB 0.254 31.959 31.700 0.009 0.000 0.773 46 G N 1.846 110.649 108.800 0.006 0.000 2.187 46 G HA2 -0.275 3.688 3.960 0.005 0.000 0.261 46 G HA3 -0.275 3.688 3.960 0.005 0.000 0.261 46 G C -0.032 174.862 174.900 -0.010 0.000 1.000 46 G CA 0.006 45.105 45.100 -0.001 0.000 0.718 46 G HN 0.601 nan 8.290 nan 0.000 0.519 47 Q N -0.495 119.297 119.800 -0.014 0.000 2.458 47 Q HA 0.642 4.985 4.340 0.005 0.000 0.282 47 Q C -0.252 175.728 176.000 -0.034 0.000 1.106 47 Q CA -0.702 55.088 55.803 -0.021 0.000 0.814 47 Q CB 1.817 30.544 28.738 -0.018 0.000 1.425 47 Q HN 0.202 nan 8.270 nan 0.000 0.437 48 S N 1.810 117.484 115.700 -0.043 0.000 2.603 48 S HA 0.322 4.795 4.470 0.005 0.000 0.268 48 S C -2.258 172.301 174.600 -0.068 0.000 1.317 48 S CA -0.905 57.253 58.200 -0.069 0.000 1.012 48 S CB 0.207 63.363 63.200 -0.073 0.000 0.926 48 S HN 0.341 nan 8.310 nan 0.000 0.539 49 P HA 0.257 nan 4.420 nan 0.000 0.269 49 P C -0.620 176.670 177.300 -0.016 0.000 1.215 49 P CA -0.100 62.952 63.100 -0.079 0.000 0.780 49 P CB 0.454 32.007 31.700 -0.246 0.000 0.898 50 K N 1.082 121.531 120.400 0.081 0.000 2.477 50 K HA 0.473 4.796 4.320 0.005 0.000 0.255 50 K C -1.115 175.553 176.600 0.113 0.000 0.952 50 K CA -1.129 55.200 56.287 0.069 0.000 0.826 50 K CB 1.809 34.320 32.500 0.017 0.000 1.331 50 K HN 0.221 nan 8.250 nan 0.000 0.437 51 L N 3.510 124.653 121.223 -0.133 0.000 2.331 51 L HA 0.209 4.553 4.340 0.005 0.000 0.278 51 L C 0.003 176.734 176.870 -0.232 0.000 1.106 51 L CA 0.501 55.062 54.840 -0.463 0.000 0.824 51 L CB 0.296 41.869 42.059 -0.811 0.000 1.142 51 L HN 0.734 nan 8.230 nan 0.000 0.443 52 L N 4.809 125.945 121.223 -0.146 0.000 2.453 52 L HA 0.334 4.678 4.340 0.005 0.000 0.190 52 L C -0.086 176.869 176.870 0.142 0.000 1.093 52 L CA -0.023 54.833 54.840 0.025 0.000 0.834 52 L CB 0.155 42.237 42.059 0.039 0.000 1.090 52 L HN 0.422 nan 8.230 nan 0.000 0.489 53 I N -0.276 120.385 120.570 0.151 0.000 2.608 53 I HA 0.330 4.503 4.170 0.005 0.000 0.295 53 I C -1.079 175.143 176.117 0.176 0.000 1.049 53 I CA -0.618 60.795 61.300 0.189 0.000 1.063 53 I CB 1.762 39.928 38.000 0.276 0.000 1.248 53 I HN 0.056 nan 8.210 nan 0.000 0.424 54 Y N 3.156 123.452 120.300 -0.006 0.000 2.609 54 Y HA 0.571 5.124 4.550 0.005 0.000 0.342 54 Y C 0.384 176.204 175.900 -0.133 0.000 1.058 54 Y CA -1.451 56.604 58.100 -0.074 0.000 1.055 54 Y CB 1.126 39.529 38.460 -0.094 0.000 1.292 54 Y HN 0.497 nan 8.280 nan 0.000 0.476 55 K N 0.608 120.956 120.400 -0.087 0.000 3.274 55 K HA -0.302 4.021 4.320 0.005 0.000 0.300 55 K C 0.849 177.294 176.600 -0.257 0.000 1.230 55 K CA 1.211 57.362 56.287 -0.226 0.000 0.884 55 K CB -1.835 30.382 32.500 -0.473 0.000 1.242 55 K HN 1.871 nan 8.250 nan 0.000 0.467 56 A N -1.033 121.708 122.820 -0.132 0.000 3.681 56 A HA -0.330 3.993 4.320 0.005 0.000 0.238 56 A C 0.893 178.613 177.584 0.227 0.000 0.760 56 A CA 2.181 54.258 52.037 0.067 0.000 1.474 56 A CB -1.979 17.128 19.000 0.177 0.000 1.081 56 A HN 0.975 nan 8.150 nan 0.000 0.696 57 Y N -1.499 118.840 120.300 0.064 0.000 2.825 57 Y HA 0.644 5.197 4.550 0.006 0.000 0.259 57 Y C -0.076 175.783 175.900 -0.068 0.000 1.113 57 Y CA -0.140 57.987 58.100 0.045 0.000 1.241 57 Y CB -0.163 38.342 38.460 0.075 0.000 1.331 57 Y HN 0.215 nan 8.280 nan 0.000 0.570 58 K N 2.317 122.390 120.400 -0.544 0.000 2.211 58 K HA 0.418 4.741 4.320 0.005 0.000 0.275 58 K C -0.350 175.999 176.600 -0.419 0.000 1.024 58 K CA -0.661 55.241 56.287 -0.642 0.000 0.887 58 K CB 1.349 33.032 32.500 -1.363 0.000 1.084 58 K HN 0.189 nan 8.250 nan 0.000 0.463 59 R N 2.802 123.252 120.500 -0.082 0.000 2.210 59 R HA 0.094 4.438 4.340 0.005 0.000 0.338 59 R C -0.196 176.273 176.300 0.282 0.000 1.062 59 R CA -0.500 55.668 56.100 0.112 0.000 0.902 59 R CB 0.174 30.540 30.300 0.109 0.000 1.050 59 R HN 0.435 nan 8.270 nan 0.000 0.461 60 F N 5.985 126.085 119.950 0.250 0.000 2.629 60 F HA 0.067 4.598 4.527 0.006 0.000 0.369 60 F C -1.786 174.072 175.800 0.097 0.000 1.125 60 F CA -1.735 56.395 58.000 0.218 0.000 1.330 60 F CB 0.320 39.373 39.000 0.089 0.000 1.071 60 F HN 0.427 nan 8.300 nan 0.000 0.595 61 P HA 0.193 nan 4.420 nan 0.000 0.265 61 P C 0.408 177.492 177.300 -0.360 0.000 1.187 61 P CA 1.785 64.644 63.100 -0.402 0.000 0.766 61 P CB 0.490 31.910 31.700 -0.465 0.000 0.820 62 G N 0.778 109.483 108.800 -0.158 0.000 2.268 62 G HA2 -0.227 3.736 3.960 0.005 0.000 0.240 62 G HA3 -0.227 3.736 3.960 0.005 0.000 0.240 62 G C 0.082 174.964 174.900 -0.029 0.000 1.010 62 G CA -0.072 44.976 45.100 -0.087 0.000 0.618 62 G HN 0.544 nan 8.290 nan 0.000 0.516 63 V N 3.412 123.319 119.914 -0.012 0.000 2.508 63 V HA 0.407 4.530 4.120 0.005 0.000 0.281 63 V C -1.159 174.970 176.094 0.058 0.000 1.041 63 V CA -1.033 61.254 62.300 -0.023 0.000 1.016 63 V CB 1.032 32.838 31.823 -0.027 0.000 0.984 63 V HN 0.214 nan 8.190 nan 0.000 0.478 64 P HA 0.022 nan 4.420 nan 0.000 0.267 64 P C 0.389 177.852 177.300 0.270 0.000 1.201 64 P CA -0.102 63.132 63.100 0.223 0.000 0.775 64 P CB 0.415 32.313 31.700 0.330 0.000 0.854 65 D N 2.146 122.644 120.400 0.163 0.000 2.371 65 D HA -0.133 4.510 4.640 0.005 0.000 0.221 65 D C 1.189 177.553 176.300 0.107 0.000 0.986 65 D CA 0.872 54.948 54.000 0.127 0.000 0.899 65 D CB -0.361 40.483 40.800 0.072 0.000 0.902 65 D HN 0.293 nan 8.370 nan 0.000 0.530 66 R N -0.817 119.748 120.500 0.109 0.000 2.193 66 R HA 0.022 4.365 4.340 0.005 0.000 0.229 66 R C 0.067 176.249 176.300 -0.198 0.000 1.110 66 R CA 0.425 56.482 56.100 -0.072 0.000 0.988 66 R CB -0.178 30.029 30.300 -0.156 0.000 0.871 66 R HN 0.178 nan 8.270 nan 0.000 0.458 67 F N 0.459 120.410 119.950 0.002 0.000 2.404 67 F HA 0.205 4.735 4.527 0.005 0.000 0.345 67 F C 0.543 176.334 175.800 -0.015 0.000 1.110 67 F CA -0.527 57.465 58.000 -0.014 0.000 1.130 67 F CB 1.561 40.580 39.000 0.030 0.000 1.129 67 F HN -0.156 nan 8.300 nan 0.000 0.500 68 S N 1.215 116.961 115.700 0.077 0.000 2.541 68 S HA 0.895 5.368 4.470 0.005 0.000 0.271 68 S C -0.761 173.842 174.600 0.004 0.000 1.133 68 S CA -0.829 57.404 58.200 0.056 0.000 0.876 68 S CB 1.670 64.882 63.200 0.020 0.000 1.105 68 S HN 0.949 nan 8.310 nan 0.000 0.470 69 G N 0.525 109.376 108.800 0.085 0.000 2.482 69 G HA2 0.765 4.728 3.960 0.005 0.000 0.317 69 G HA3 0.765 4.728 3.960 0.005 0.000 0.317 69 G C -0.559 174.479 174.900 0.231 0.000 1.241 69 G CA -0.369 44.802 45.100 0.119 0.000 0.967 69 G HN 1.617 nan 8.290 nan 0.000 0.482 70 S N -0.490 115.369 115.700 0.264 0.000 2.752 70 S HA 0.968 5.441 4.470 0.005 0.000 0.284 70 S C -0.024 174.780 174.600 0.340 0.000 1.189 70 S CA 0.079 58.432 58.200 0.256 0.000 0.835 70 S CB 1.570 64.829 63.200 0.098 0.000 1.192 70 S HN 2.617 nan 8.310 nan 0.000 0.506 71 G N -0.395 108.488 108.800 0.139 0.000 2.381 71 G HA2 0.444 4.407 3.960 0.005 0.000 0.672 71 G HA3 0.444 4.407 3.960 0.005 0.000 0.672 71 G C -0.629 173.984 174.900 -0.478 0.000 1.324 71 G CA 0.010 44.975 45.100 -0.226 0.000 0.975 71 G HN 1.848 nan 8.290 nan 0.000 0.593 72 S N -1.784 113.285 115.700 -1.051 0.000 2.595 72 S HA 0.720 5.194 4.470 0.005 0.000 0.270 72 S C 0.446 174.719 174.600 -0.544 0.000 1.145 72 S CA 0.906 58.762 58.200 -0.573 0.000 0.825 72 S CB 0.924 64.024 63.200 -0.166 0.000 1.107 72 S HN 2.794 nan 8.310 nan 0.000 0.461 73 G N 2.636 111.375 108.800 -0.102 0.000 2.491 73 G HA2 -0.001 3.962 3.960 0.005 0.000 0.246 73 G HA3 -0.001 3.962 3.960 0.005 0.000 0.246 73 G C 1.057 175.937 174.900 -0.033 0.000 0.174 73 G CA 1.611 46.710 45.100 -0.002 0.000 1.114 73 G HN 2.452 nan 8.290 nan 0.000 0.515 74 T N -1.876 112.764 114.554 0.142 0.000 10.123 74 T HA -0.346 4.008 4.350 0.005 0.000 0.405 74 T C 0.346 175.102 174.700 0.094 0.000 1.550 74 T CA 2.208 64.397 62.100 0.148 0.000 2.509 74 T CB -1.410 67.499 68.868 0.067 0.000 2.883 74 T HN 0.837 nan 8.240 nan 0.000 1.132 75 D N 1.460 121.750 120.400 -0.184 0.000 2.349 75 D HA 0.666 5.309 4.640 0.005 0.000 0.232 75 D C -0.702 175.271 176.300 -0.545 0.000 1.071 75 D CA -0.176 53.699 54.000 -0.208 0.000 0.832 75 D CB 0.783 41.481 40.800 -0.170 0.000 1.086 75 D HN 0.398 nan 8.370 nan 0.000 0.504 76 F N 0.323 120.375 119.950 0.169 0.000 2.569 76 F HA 0.359 4.890 4.527 0.005 0.000 0.312 76 F C 0.345 176.386 175.800 0.402 0.000 1.109 76 F CA -0.561 57.603 58.000 0.273 0.000 0.919 76 F CB 2.401 41.570 39.000 0.283 0.000 1.211 76 F HN -0.111 nan 8.300 nan 0.000 0.446 77 T N 3.736 118.577 114.554 0.478 0.000 2.861 77 T HA 0.534 4.888 4.350 0.005 0.000 0.287 77 T C -1.525 173.107 174.700 -0.114 0.000 1.003 77 T CA -0.500 61.728 62.100 0.213 0.000 0.977 77 T CB 1.758 70.663 68.868 0.061 0.000 0.996 77 T HN 0.409 nan 8.240 nan 0.000 0.448 78 L N 3.441 124.267 121.223 -0.662 0.000 2.295 78 L HA 0.690 5.033 4.340 0.005 0.000 0.285 78 L C -0.271 176.300 176.870 -0.499 0.000 1.035 78 L CA -0.228 54.030 54.840 -0.970 0.000 0.806 78 L CB 0.783 41.794 42.059 -1.746 0.000 1.214 78 L HN 0.569 nan 8.230 nan 0.000 0.426 79 K N 5.901 126.094 120.400 -0.345 0.000 2.397 79 K HA 0.572 4.895 4.320 0.005 0.000 0.253 79 K C -1.635 174.785 176.600 -0.299 0.000 0.932 79 K CA -0.569 55.558 56.287 -0.267 0.000 0.795 79 K CB 1.312 33.708 32.500 -0.172 0.000 1.159 79 K HN 0.714 nan 8.250 nan 0.000 0.424 80 I N 4.626 124.984 120.570 -0.354 0.000 2.390 80 I HA 0.042 4.215 4.170 0.005 0.000 0.283 80 I C 1.368 177.287 176.117 -0.330 0.000 1.016 80 I CA -0.507 60.498 61.300 -0.492 0.000 1.151 80 I CB 1.758 39.404 38.000 -0.589 0.000 1.293 80 I HN 0.911 nan 8.210 nan 0.000 0.458 81 S N 6.300 121.834 115.700 -0.276 0.000 2.404 81 S HA -0.178 4.296 4.470 0.005 0.000 0.230 81 S C 1.019 175.526 174.600 -0.155 0.000 1.046 81 S CA 1.051 59.145 58.200 -0.176 0.000 1.135 81 S CB -0.139 62.981 63.200 -0.134 0.000 1.056 81 S HN 0.667 nan 8.310 nan 0.000 0.426 82 R N 0.764 121.167 120.500 -0.161 0.000 2.472 82 R HA 0.539 4.882 4.340 0.005 0.000 0.294 82 R C -1.462 174.761 176.300 -0.129 0.000 1.243 82 R CA -0.425 55.604 56.100 -0.118 0.000 1.023 82 R CB 1.864 32.117 30.300 -0.078 0.000 1.157 82 R HN 0.176 nan 8.270 nan 0.000 0.530 83 V N 3.064 122.899 119.914 -0.131 0.000 2.720 83 V HA -0.092 4.031 4.120 0.005 0.000 0.307 83 V C 0.660 176.724 176.094 -0.050 0.000 1.071 83 V CA 0.822 63.059 62.300 -0.105 0.000 1.199 83 V CB 0.332 32.107 31.823 -0.081 0.000 0.900 83 V HN 0.657 nan 8.190 nan 0.000 0.494 84 E N 2.691 122.883 120.200 -0.013 0.000 2.244 84 E HA 0.559 4.912 4.350 0.005 0.000 0.266 84 E C 0.921 177.539 176.600 0.031 0.000 0.914 84 E CA -0.300 56.108 56.400 0.012 0.000 0.794 84 E CB 1.926 31.648 29.700 0.036 0.000 1.210 84 E HN 0.622 nan 8.360 nan 0.000 0.414 85 A N 1.842 124.670 122.820 0.013 0.000 1.927 85 A HA -0.253 4.070 4.320 0.005 0.000 0.220 85 A C 1.775 179.377 177.584 0.031 0.000 1.185 85 A CA 1.621 53.661 52.037 0.005 0.000 0.639 85 A CB -0.360 18.630 19.000 -0.015 0.000 0.820 85 A HN 0.665 nan 8.150 nan 0.000 0.451 86 E N -0.148 120.081 120.200 0.049 0.000 2.409 86 E HA -0.155 4.199 4.350 0.005 0.000 0.198 86 E C 0.619 177.287 176.600 0.114 0.000 1.024 86 E CA 0.858 57.297 56.400 0.064 0.000 0.861 86 E CB -0.198 29.540 29.700 0.063 0.000 0.788 86 E HN 0.584 nan 8.360 nan 0.000 0.521 87 D N 0.414 120.914 120.400 0.167 0.000 2.312 87 D HA -0.083 4.561 4.640 0.005 0.000 0.211 87 D C 1.030 177.486 176.300 0.260 0.000 0.964 87 D CA 0.028 54.206 54.000 0.297 0.000 0.877 87 D CB -0.231 40.767 40.800 0.330 0.000 0.924 87 D HN 0.136 nan 8.370 nan 0.000 0.515 88 L N 0.740 122.054 121.223 0.152 0.000 2.628 88 L HA 0.259 4.602 4.340 0.005 0.000 0.292 88 L C 0.659 177.576 176.870 0.078 0.000 1.250 88 L CA 1.195 56.104 54.840 0.115 0.000 0.892 88 L CB -0.075 42.010 42.059 0.043 0.000 1.138 88 L HN 0.261 nan 8.230 nan 0.000 0.502 89 G N 2.789 111.639 108.800 0.084 0.000 2.340 89 G HA2 0.221 4.185 3.960 0.005 0.000 0.282 89 G HA3 0.221 4.185 3.960 0.005 0.000 0.282 89 G C -1.658 173.240 174.900 -0.004 0.000 1.312 89 G CA -0.526 44.576 45.100 0.002 0.000 0.942 89 G HN 0.774 nan 8.290 nan 0.000 0.495 90 V N 0.931 120.795 119.914 -0.083 0.000 2.370 90 V HA 0.592 4.715 4.120 0.005 0.000 0.283 90 V C -0.659 175.290 176.094 -0.242 0.000 1.023 90 V CA -0.576 61.655 62.300 -0.116 0.000 0.857 90 V CB 0.794 32.535 31.823 -0.136 0.000 0.985 90 V HN 0.572 nan 8.190 nan 0.000 0.443 91 Y N 4.016 124.254 120.300 -0.103 0.000 2.352 91 Y HA 0.666 5.219 4.550 0.005 0.000 0.326 91 Y C -0.396 175.461 175.900 -0.071 0.000 1.166 91 Y CA -0.529 57.618 58.100 0.078 0.000 1.182 91 Y CB 1.405 39.990 38.460 0.209 0.000 1.216 91 Y HN 0.531 nan 8.280 nan 0.000 0.474 92 Y N 0.691 121.312 120.300 0.535 0.000 2.457 92 Y HA 0.493 5.046 4.550 0.005 0.000 0.343 92 Y C -0.245 175.915 175.900 0.434 0.000 0.994 92 Y CA -1.509 56.858 58.100 0.446 0.000 1.031 92 Y CB 1.390 40.052 38.460 0.337 0.000 1.246 92 Y HN 0.769 nan 8.280 nan 0.000 0.449 93 c N 1.019 119.745 118.600 0.211 0.000 2.351 93 c HA 0.822 5.395 4.570 0.005 0.000 0.359 93 c C -0.759 173.342 174.090 0.018 0.000 1.193 93 c CA -1.011 55.006 56.329 -0.520 0.000 2.270 93 c CB 0.575 42.348 42.510 -1.229 0.000 2.369 93 c HN 0.753 nan 8.230 nan 0.000 0.553 94 F N 2.087 121.840 119.950 -0.329 0.000 2.539 94 F HA 0.518 5.047 4.527 0.004 0.000 0.318 94 F C -0.770 174.810 175.800 -0.367 0.000 1.135 94 F CA -0.667 57.129 58.000 -0.340 0.000 0.915 94 F CB 1.296 40.189 39.000 -0.179 0.000 1.176 94 F HN 0.792 nan 8.300 nan 0.000 0.440 95 D N 3.979 123.896 120.400 -0.805 0.000 2.464 95 D HA 0.319 4.962 4.640 0.005 0.000 0.243 95 D C 0.242 176.023 176.300 -0.865 0.000 1.104 95 D CA -0.210 53.387 54.000 -0.672 0.000 0.883 95 D CB 1.258 41.822 40.800 -0.392 0.000 1.050 95 D HN 0.764 nan 8.370 nan 0.000 0.524 96 G N 1.973 110.250 108.800 -0.871 0.000 3.949 96 G HA2 0.078 4.041 3.960 0.005 0.000 0.295 96 G HA3 0.078 4.041 3.960 0.005 0.000 0.295 96 G C 1.111 175.813 174.900 -0.330 0.000 1.286 96 G CA -0.285 44.413 45.100 -0.671 0.000 1.171 96 G HN 0.372 nan 8.290 nan 0.000 0.586 97 S N 0.012 115.546 115.700 -0.278 0.000 2.368 97 S HA -0.006 4.468 4.470 0.005 0.000 0.224 97 S C 1.588 176.116 174.600 -0.120 0.000 1.029 97 S CA 1.379 59.483 58.200 -0.160 0.000 0.988 97 S CB 0.056 63.181 63.200 -0.125 0.000 0.838 97 S HN 0.733 nan 8.310 nan 0.000 0.462 98 T N -1.830 112.644 114.554 -0.134 0.000 2.864 98 T HA 0.615 4.968 4.350 0.005 0.000 0.299 98 T C -0.703 173.936 174.700 -0.100 0.000 1.166 98 T CA -0.867 61.177 62.100 -0.093 0.000 1.007 98 T CB 1.460 70.287 68.868 -0.067 0.000 1.219 98 T HN -0.179 nan 8.240 nan 0.000 0.506 99 V N 3.757 123.631 119.914 -0.067 0.000 2.488 99 V HA 0.422 4.545 4.120 0.005 0.000 0.277 99 V C -1.593 174.472 176.094 -0.048 0.000 1.046 99 V CA -1.030 61.237 62.300 -0.055 0.000 0.986 99 V CB 0.491 32.294 31.823 -0.034 0.000 0.989 99 V HN 0.851 nan 8.190 nan 0.000 0.475 100 P HA 0.454 nan 4.420 nan 0.000 0.292 100 P C -2.888 174.348 177.300 -0.106 0.000 1.283 100 P CA -2.204 60.864 63.100 -0.052 0.000 0.835 100 P CB 1.244 32.931 31.700 -0.021 0.000 1.017 101 P HA 0.175 nan 4.420 nan 0.000 0.269 101 P C -0.199 176.916 177.300 -0.309 0.000 1.215 101 P CA 0.332 63.218 63.100 -0.356 0.000 0.780 101 P CB 0.394 31.888 31.700 -0.343 0.000 0.898 102 K N 1.692 121.799 120.400 -0.487 0.000 2.426 102 K HA 0.497 4.820 4.320 0.005 0.000 0.251 102 K C -0.821 175.629 176.600 -0.249 0.000 0.941 102 K CA -0.574 55.569 56.287 -0.241 0.000 0.808 102 K CB 1.471 33.893 32.500 -0.131 0.000 1.265 102 K HN 0.329 nan 8.250 nan 0.000 0.432 103 F N -0.036 119.984 119.950 0.117 0.000 2.422 103 F HA 0.424 4.954 4.527 0.005 0.000 0.333 103 F C 1.456 177.335 175.800 0.131 0.000 1.095 103 F CA -0.364 57.741 58.000 0.174 0.000 1.038 103 F CB 1.613 40.675 39.000 0.103 0.000 1.156 103 F HN 0.592 nan 8.300 nan 0.000 0.483 104 G N 0.582 109.601 108.800 0.365 0.000 2.634 104 G HA2 0.342 4.305 3.960 0.005 0.000 0.255 104 G HA3 0.342 4.305 3.960 0.005 0.000 0.255 104 G C 0.977 176.079 174.900 0.338 0.000 1.205 104 G CA -0.282 44.973 45.100 0.259 0.000 0.884 104 G HN 0.940 nan 8.290 nan 0.000 0.549 105 G N -1.152 107.786 108.800 0.230 0.000 2.776 105 G HA2 0.473 4.436 3.960 0.005 0.000 0.209 105 G HA3 0.473 4.436 3.960 0.005 0.000 0.209 105 G C 1.008 176.015 174.900 0.178 0.000 1.145 105 G CA 0.929 46.155 45.100 0.211 0.000 0.791 105 G HN 1.945 nan 8.290 nan 0.000 0.530 106 G N -1.716 107.151 108.800 0.112 0.000 2.705 106 G HA2 0.121 4.084 3.960 0.005 0.000 0.686 106 G HA3 0.121 4.084 3.960 0.005 0.000 0.686 106 G C -0.542 174.301 174.900 -0.095 0.000 1.285 106 G CA -0.335 44.607 45.100 -0.264 0.000 0.800 106 G HN 0.669 nan 8.290 nan 0.000 0.611 107 T N 1.546 116.047 114.554 -0.089 0.000 2.965 107 T HA 0.470 4.824 4.350 0.005 0.000 0.306 107 T C 0.030 174.776 174.700 0.076 0.000 0.991 107 T CA -0.613 61.511 62.100 0.042 0.000 1.001 107 T CB 1.515 70.455 68.868 0.120 0.000 0.984 107 T HN 0.732 nan 8.240 nan 0.000 0.446 108 K N 3.561 123.995 120.400 0.056 0.000 2.315 108 K HA 0.345 4.668 4.320 0.005 0.000 0.291 108 K C -0.456 176.226 176.600 0.137 0.000 1.074 108 K CA -0.781 55.560 56.287 0.091 0.000 0.936 108 K CB -0.189 32.351 32.500 0.067 0.000 1.049 108 K HN 0.409 nan 8.250 nan 0.000 0.471 109 L N 3.877 125.230 121.223 0.217 0.000 2.361 109 L HA 0.259 4.602 4.340 0.005 0.000 0.278 109 L C -0.311 176.656 176.870 0.162 0.000 1.113 109 L CA 0.580 55.534 54.840 0.190 0.000 0.849 109 L CB 0.507 42.742 42.059 0.293 0.000 1.155 109 L HN 0.736 nan 8.230 nan 0.000 0.452 110 E N 5.473 125.757 120.200 0.140 0.000 2.171 110 E HA 0.307 4.661 4.350 0.005 0.000 0.271 110 E C -1.027 175.650 176.600 0.128 0.000 0.916 110 E CA -0.936 55.566 56.400 0.170 0.000 0.774 110 E CB 1.124 30.970 29.700 0.242 0.000 1.128 110 E HN 0.519 nan 8.360 nan 0.000 0.403 111 I N 4.201 124.814 120.570 0.073 0.000 2.396 111 I HA 0.128 4.301 4.170 0.005 0.000 0.289 111 I C 0.562 176.639 176.117 -0.068 0.000 1.056 111 I CA 0.017 61.311 61.300 -0.010 0.000 1.365 111 I CB 0.500 38.457 38.000 -0.072 0.000 1.407 111 I HN 0.494 nan 8.210 nan 0.000 0.509 112 K N 7.606 127.987 120.400 -0.032 0.000 2.276 112 K HA 0.394 4.717 4.320 0.005 0.000 0.283 112 K C -0.057 176.408 176.600 -0.225 0.000 1.044 112 K CA -0.358 55.911 56.287 -0.031 0.000 0.944 112 K CB 0.969 33.512 32.500 0.072 0.000 1.012 112 K HN 0.717 nan 8.250 nan 0.000 0.472 113 R N 1.397 121.619 120.500 -0.463 0.000 2.831 113 R HA 0.590 4.933 4.340 0.005 0.000 0.266 113 R C -1.310 174.919 176.300 -0.117 0.000 1.051 113 R CA -1.100 54.804 56.100 -0.326 0.000 0.943 113 R CB 0.661 30.696 30.300 -0.441 0.000 1.228 113 R HN 0.435 nan 8.270 nan 0.000 0.467 114 A N 1.220 124.024 122.820 -0.027 0.000 2.540 114 A HA 0.138 4.462 4.320 0.005 0.000 0.239 114 A C -0.634 177.066 177.584 0.194 0.000 1.061 114 A CA 0.035 52.120 52.037 0.080 0.000 0.758 114 A CB -0.360 18.672 19.000 0.054 0.000 0.991 114 A HN 0.653 nan 8.150 nan 0.000 0.502 115 D N 0.671 121.224 120.400 0.255 0.000 2.506 115 D HA 0.411 5.054 4.640 0.005 0.000 0.234 115 D C 0.190 176.664 176.300 0.290 0.000 1.143 115 D CA 1.839 56.039 54.000 0.333 0.000 0.871 115 D CB 0.634 41.564 40.800 0.217 0.000 1.190 115 D HN 0.801 nan 8.370 nan 0.000 0.459 116 A N 1.309 124.353 122.820 0.374 0.000 2.408 116 A HA 0.696 5.019 4.320 0.005 0.000 0.295 116 A C -0.477 177.278 177.584 0.284 0.000 1.040 116 A CA -0.673 51.529 52.037 0.275 0.000 0.707 116 A CB 1.381 20.512 19.000 0.219 0.000 1.235 116 A HN 0.575 nan 8.150 nan 0.000 0.418 117 A N 3.734 126.675 122.820 0.202 0.000 2.351 117 A HA 0.741 5.064 4.320 0.005 0.000 0.257 117 A C -2.191 175.424 177.584 0.052 0.000 1.087 117 A CA -1.263 50.836 52.037 0.104 0.000 0.798 117 A CB -0.261 18.808 19.000 0.115 0.000 1.033 117 A HN 0.617 nan 8.150 nan 0.000 0.488 118 P HA 0.186 nan 4.420 nan 0.000 0.278 118 P C -0.519 176.792 177.300 0.018 0.000 1.238 118 P CA 0.016 63.115 63.100 -0.001 0.000 0.794 118 P CB 0.760 32.298 31.700 -0.269 0.000 0.955 119 T N 2.336 116.934 114.554 0.073 0.000 2.727 119 T HA 0.267 4.620 4.350 0.005 0.000 0.298 119 T C 0.223 174.964 174.700 0.068 0.000 0.942 119 T CA -0.199 61.939 62.100 0.063 0.000 0.997 119 T CB 0.082 68.996 68.868 0.078 0.000 0.917 119 T HN 0.091 nan 8.240 nan 0.000 0.487 120 V N 3.766 123.699 119.914 0.032 0.000 2.539 120 V HA 0.607 4.730 4.120 0.005 0.000 0.292 120 V C 0.153 176.275 176.094 0.047 0.000 1.045 120 V CA -0.589 61.728 62.300 0.029 0.000 0.945 120 V CB 1.847 33.643 31.823 -0.045 0.000 0.993 120 V HN 0.904 nan 8.190 nan 0.000 0.464 121 S N 4.248 120.009 115.700 0.101 0.000 2.547 121 S HA 0.681 5.154 4.470 0.005 0.000 0.281 121 S C -0.756 173.814 174.600 -0.049 0.000 1.118 121 S CA -0.394 57.826 58.200 0.033 0.000 0.947 121 S CB 1.920 65.289 63.200 0.282 0.000 1.053 121 S HN 0.664 nan 8.310 nan 0.000 0.482 122 I N 2.593 122.981 120.570 -0.303 0.000 2.530 122 I HA 0.680 4.853 4.170 0.005 0.000 0.297 122 I C -1.904 173.859 176.117 -0.589 0.000 1.011 122 I CA -1.018 60.176 61.300 -0.177 0.000 1.107 122 I CB 0.986 39.023 38.000 0.061 0.000 1.285 122 I HN 0.589 nan 8.210 nan 0.000 0.436 123 F N 7.683 127.596 119.950 -0.062 0.000 2.539 123 F HA 0.542 5.072 4.527 0.005 0.000 0.318 123 F C -2.208 173.411 175.800 -0.303 0.000 1.135 123 F CA -1.908 55.975 58.000 -0.195 0.000 0.915 123 F CB 1.581 40.494 39.000 -0.147 0.000 1.176 123 F HN 0.257 nan 8.300 nan 0.000 0.440 124 P HA 0.269 nan 4.420 nan 0.000 0.276 124 P C -2.718 174.427 177.300 -0.257 0.000 1.261 124 P CA -1.607 61.179 63.100 -0.523 0.000 0.800 124 P CB 0.310 31.474 31.700 -0.892 0.000 1.066 125 P HA 0.020 nan 4.420 nan 0.000 0.269 125 P C 0.138 177.307 177.300 -0.217 0.000 1.217 125 P CA 0.334 63.227 63.100 -0.347 0.000 0.783 125 P CB 0.116 31.439 31.700 -0.629 0.000 0.898 126 S N 0.086 115.692 115.700 -0.156 0.000 2.632 126 S HA 0.227 4.701 4.470 0.005 0.000 0.271 126 S C 1.235 175.786 174.600 -0.081 0.000 1.260 126 S CA -0.362 57.781 58.200 -0.095 0.000 1.010 126 S CB 0.876 64.031 63.200 -0.074 0.000 0.965 126 S HN 0.296 nan 8.310 nan 0.000 0.534 127 S N 1.732 117.404 115.700 -0.046 0.000 2.359 127 S HA -0.190 4.283 4.470 0.005 0.000 0.222 127 S C 1.764 176.344 174.600 -0.033 0.000 1.038 127 S CA 2.085 60.269 58.200 -0.027 0.000 1.051 127 S CB -0.798 62.396 63.200 -0.011 0.000 0.944 127 S HN 0.889 nan 8.310 nan 0.000 0.433 128 E N 1.150 121.330 120.200 -0.034 0.000 2.114 128 E HA -0.250 4.104 4.350 0.005 0.000 0.199 128 E C 2.163 178.737 176.600 -0.043 0.000 1.008 128 E CA 1.506 57.886 56.400 -0.033 0.000 0.810 128 E CB -0.251 29.430 29.700 -0.032 0.000 0.739 128 E HN 0.615 nan 8.360 nan 0.000 0.456 129 Q N 0.001 119.764 119.800 -0.061 0.000 2.123 129 Q HA -0.144 4.199 4.340 0.005 0.000 0.199 129 Q C 1.870 177.827 176.000 -0.072 0.000 0.966 129 Q CA 0.720 56.480 55.803 -0.073 0.000 0.845 129 Q CB 0.080 28.758 28.738 -0.100 0.000 0.907 129 Q HN 0.207 nan 8.270 nan 0.000 0.439 130 L N 0.645 121.822 121.223 -0.077 0.000 2.017 130 L HA -0.152 4.191 4.340 0.005 0.000 0.208 130 L C 2.329 179.185 176.870 -0.024 0.000 1.073 130 L CA 1.978 56.786 54.840 -0.054 0.000 0.745 130 L CB -1.591 40.449 42.059 -0.033 0.000 0.894 130 L HN 0.267 nan 8.230 nan 0.000 0.432 131 T N -0.459 114.083 114.554 -0.020 0.000 2.918 131 T HA -0.123 4.230 4.350 0.005 0.000 0.271 131 T C 1.676 176.368 174.700 -0.014 0.000 1.104 131 T CA 1.362 63.456 62.100 -0.011 0.000 1.114 131 T CB -0.123 68.738 68.868 -0.011 0.000 0.855 131 T HN 0.331 nan 8.240 nan 0.000 0.518 132 S N -0.489 115.197 115.700 -0.022 0.000 2.540 132 S HA 0.445 4.918 4.470 0.005 0.000 0.218 132 S C 1.782 176.369 174.600 -0.021 0.000 0.977 132 S CA 0.182 58.368 58.200 -0.022 0.000 0.918 132 S CB 0.601 63.784 63.200 -0.028 0.000 0.806 132 S HN 0.659 nan 8.310 nan 0.000 0.496 133 G N 1.122 109.911 108.800 -0.019 0.000 2.195 133 G HA2 -0.160 3.804 3.960 0.005 0.000 0.246 133 G HA3 -0.160 3.804 3.960 0.005 0.000 0.246 133 G C 0.299 175.185 174.900 -0.024 0.000 0.984 133 G CA -0.270 44.822 45.100 -0.013 0.000 0.633 133 G HN 0.860 nan 8.290 nan 0.000 0.525 134 G N -0.762 108.011 108.800 -0.045 0.000 2.491 134 G HA2 0.878 4.841 3.960 0.005 0.000 0.327 134 G HA3 0.878 4.841 3.960 0.005 0.000 0.327 134 G C -0.285 174.549 174.900 -0.110 0.000 1.189 134 G CA -0.004 45.056 45.100 -0.066 0.000 0.956 134 G HN 1.732 nan 8.290 nan 0.000 0.491 135 A N 0.077 122.810 122.820 -0.145 0.000 2.513 135 A HA 0.657 4.980 4.320 0.005 0.000 0.285 135 A C -0.563 176.868 177.584 -0.255 0.000 1.047 135 A CA -0.430 51.451 52.037 -0.261 0.000 0.864 135 A CB 1.065 19.892 19.000 -0.288 0.000 1.373 135 A HN 0.837 nan 8.150 nan 0.000 0.403 136 S N 0.999 116.536 115.700 -0.272 0.000 2.519 136 S HA 0.617 5.090 4.470 0.005 0.000 0.309 136 S C -0.327 174.119 174.600 -0.257 0.000 1.100 136 S CA -0.530 57.523 58.200 -0.246 0.000 1.059 136 S CB 1.623 64.713 63.200 -0.184 0.000 1.008 136 S HN 0.721 nan 8.310 nan 0.000 0.478 137 V N 3.835 123.581 119.914 -0.281 0.000 2.427 137 V HA 0.533 4.656 4.120 0.005 0.000 0.286 137 V C -0.201 175.845 176.094 -0.079 0.000 1.034 137 V CA -0.523 61.692 62.300 -0.143 0.000 0.893 137 V CB 1.584 33.357 31.823 -0.083 0.000 0.982 137 V HN 0.672 nan 8.190 nan 0.000 0.452 138 V N 3.654 123.620 119.914 0.087 0.000 2.628 138 V HA 0.512 4.635 4.120 0.005 0.000 0.306 138 V C -0.414 175.794 176.094 0.189 0.000 1.045 138 V CA -0.535 61.797 62.300 0.052 0.000 0.905 138 V CB 1.939 33.621 31.823 -0.234 0.000 0.997 138 V HN 1.001 nan 8.190 nan 0.000 0.436 139 c N 5.722 124.382 118.600 0.100 0.000 2.397 139 c HA 0.746 5.320 4.570 0.005 0.000 0.325 139 c C -1.019 173.015 174.090 -0.093 0.000 1.201 139 c CA -0.630 55.717 56.329 0.030 0.000 1.377 139 c CB -0.155 42.323 42.510 -0.054 0.000 2.038 139 c HN 0.664 nan 8.230 nan 0.000 0.457 140 F N 5.635 125.700 119.950 0.192 0.000 2.421 140 F HA 0.724 5.254 4.527 0.005 0.000 0.337 140 F C -0.065 175.770 175.800 0.059 0.000 1.105 140 F CA -0.935 57.138 58.000 0.121 0.000 1.049 140 F CB 1.501 40.602 39.000 0.168 0.000 1.139 140 F HN 0.294 nan 8.300 nan 0.000 0.479 141 L N 4.766 126.131 121.223 0.236 0.000 2.388 141 L HA 0.413 4.756 4.340 0.005 0.000 0.267 141 L C -0.668 176.360 176.870 0.262 0.000 0.995 141 L CA -0.382 54.513 54.840 0.090 0.000 0.864 141 L CB 0.713 42.672 42.059 -0.166 0.000 1.216 141 L HN 0.434 nan 8.230 nan 0.000 0.430 142 N N 2.154 121.003 118.700 0.248 0.000 2.417 142 N HA 0.365 5.108 4.740 0.005 0.000 0.300 142 N C -0.376 175.307 175.510 0.290 0.000 1.102 142 N CA -0.814 52.398 53.050 0.270 0.000 0.886 142 N CB 1.379 39.947 38.487 0.135 0.000 1.203 142 N HN 0.413 nan 8.380 nan 0.000 0.496 143 N N -0.111 118.728 118.700 0.231 0.000 2.641 143 N HA -0.210 4.533 4.740 0.005 0.000 0.267 143 N C -1.277 174.369 175.510 0.227 0.000 1.087 143 N CA 0.684 53.818 53.050 0.140 0.000 0.731 143 N CB -1.477 37.064 38.487 0.091 0.000 0.886 143 N HN 0.479 nan 8.380 nan 0.000 0.547 144 F N -1.685 118.340 119.950 0.125 0.000 2.639 144 F HA 0.886 5.416 4.527 0.005 0.000 0.339 144 F C -0.399 175.584 175.800 0.305 0.000 1.071 144 F CA -1.533 56.524 58.000 0.094 0.000 0.994 144 F CB 1.378 40.292 39.000 -0.143 0.000 1.341 144 F HN 0.040 nan 8.300 nan 0.000 0.498 145 Y N 0.423 120.933 120.300 0.350 0.000 2.457 145 Y HA 0.440 4.993 4.550 0.006 0.000 0.322 145 Y C -3.100 173.099 175.900 0.498 0.000 1.218 145 Y CA -2.034 56.281 58.100 0.358 0.000 1.116 145 Y CB 1.964 40.545 38.460 0.201 0.000 1.335 145 Y HN 0.435 nan 8.280 nan 0.000 0.452 146 P HA 0.104 nan 4.420 nan 0.000 0.273 146 P C 0.072 177.334 177.300 -0.064 0.000 1.258 146 P CA 0.067 62.755 63.100 -0.687 0.000 0.802 146 P CB 0.761 32.220 31.700 -0.402 0.000 1.040 147 K N -0.012 120.219 120.400 -0.282 0.000 2.167 147 K HA -0.055 4.268 4.320 0.005 0.000 0.203 147 K C -0.397 176.267 176.600 0.106 0.000 1.052 147 K CA 0.730 56.872 56.287 -0.241 0.000 0.956 147 K CB -0.463 31.465 32.500 -0.955 0.000 0.735 147 K HN 0.441 nan 8.250 nan 0.000 0.451 148 D N 1.186 121.586 120.400 -0.000 0.000 2.487 148 D HA 0.099 4.742 4.640 0.005 0.000 0.243 148 D C -0.359 176.071 176.300 0.217 0.000 1.154 148 D CA 0.729 54.757 54.000 0.045 0.000 0.876 148 D CB 0.794 41.576 40.800 -0.031 0.000 1.161 148 D HN 0.197 nan 8.370 nan 0.000 0.478 149 I N 1.411 122.122 120.570 0.235 0.000 2.842 149 I HA 0.221 4.395 4.170 0.005 0.000 0.297 149 I C -1.675 174.534 176.117 0.152 0.000 1.380 149 I CA -0.777 60.644 61.300 0.202 0.000 1.018 149 I CB 1.849 39.908 38.000 0.100 0.000 1.311 149 I HN 0.332 nan 8.210 nan 0.000 0.439 150 N N 5.706 124.446 118.700 0.067 0.000 2.392 150 N HA 0.652 5.395 4.740 0.005 0.000 0.283 150 N C -1.891 173.601 175.510 -0.030 0.000 1.003 150 N CA -0.479 52.596 53.050 0.040 0.000 0.892 150 N CB 1.867 40.369 38.487 0.025 0.000 1.193 150 N HN 0.286 nan 8.380 nan 0.000 0.487 151 V N 3.376 123.266 119.914 -0.041 0.000 2.407 151 V HA 0.370 4.493 4.120 0.005 0.000 0.291 151 V C -0.482 175.531 176.094 -0.135 0.000 1.018 151 V CA -0.721 61.490 62.300 -0.149 0.000 0.842 151 V CB 1.235 32.945 31.823 -0.189 0.000 0.996 151 V HN 0.637 nan 8.190 nan 0.000 0.426 152 K N 3.719 124.008 120.400 -0.186 0.000 2.244 152 K HA 0.507 4.830 4.320 0.005 0.000 0.260 152 K C -1.430 175.056 176.600 -0.190 0.000 0.951 152 K CA -0.442 55.785 56.287 -0.099 0.000 0.826 152 K CB 2.175 34.646 32.500 -0.047 0.000 1.108 152 K HN 0.563 nan 8.250 nan 0.000 0.433 153 W N 2.590 123.887 121.300 -0.005 0.000 2.391 153 W HA 0.328 4.991 4.660 0.006 0.000 0.311 153 W C -0.004 176.505 176.519 -0.016 0.000 1.087 153 W CA -0.494 56.853 57.345 0.004 0.000 1.209 153 W CB 1.183 30.657 29.460 0.023 0.000 1.273 153 W HN 0.174 nan 8.180 nan 0.000 0.482 154 K N 4.469 124.988 120.400 0.198 0.000 2.376 154 K HA 0.546 4.869 4.320 0.005 0.000 0.257 154 K C -0.884 175.714 176.600 -0.004 0.000 0.939 154 K CA -0.806 55.514 56.287 0.056 0.000 0.809 154 K CB 1.921 34.409 32.500 -0.021 0.000 1.121 154 K HN 0.362 nan 8.250 nan 0.000 0.425 155 I N 3.095 123.592 120.570 -0.122 0.000 2.354 155 I HA 0.088 4.262 4.170 0.005 0.000 0.286 155 I C -0.392 175.482 176.117 -0.406 0.000 1.007 155 I CA -0.344 60.740 61.300 -0.360 0.000 1.167 155 I CB 1.356 39.133 38.000 -0.373 0.000 1.320 155 I HN 0.676 nan 8.210 nan 0.000 0.458 156 D N 5.299 125.447 120.400 -0.420 0.000 2.911 156 D HA -0.207 4.436 4.640 0.005 0.000 0.227 156 D C 1.119 177.306 176.300 -0.188 0.000 1.164 156 D CA 1.775 55.606 54.000 -0.283 0.000 0.782 156 D CB -0.856 39.794 40.800 -0.251 0.000 1.094 156 D HN 1.128 nan 8.370 nan 0.000 0.425 157 G N -1.669 107.031 108.800 -0.165 0.000 2.234 157 G HA2 -0.252 3.712 3.960 0.005 0.000 0.235 157 G HA3 -0.252 3.712 3.960 0.005 0.000 0.235 157 G C 0.283 175.130 174.900 -0.088 0.000 0.997 157 G CA 0.535 45.570 45.100 -0.108 0.000 0.623 157 G HN 1.124 nan 8.290 nan 0.000 0.514 158 S N 0.135 115.770 115.700 -0.108 0.000 2.508 158 S HA 0.633 5.106 4.470 0.005 0.000 0.284 158 S C -0.159 174.413 174.600 -0.047 0.000 1.192 158 S CA -0.178 57.977 58.200 -0.076 0.000 1.070 158 S CB 2.521 65.668 63.200 -0.089 0.000 1.004 158 S HN 0.549 nan 8.310 nan 0.000 0.493 159 E N 1.169 121.360 120.200 -0.015 0.000 2.351 159 E HA 0.105 4.458 4.350 0.005 0.000 0.266 159 E C -0.260 176.362 176.600 0.037 0.000 1.031 159 E CA -0.400 56.014 56.400 0.023 0.000 0.911 159 E CB 0.445 30.159 29.700 0.022 0.000 0.986 159 E HN 0.474 nan 8.360 nan 0.000 0.446 160 R N 3.623 124.173 120.500 0.084 0.000 2.255 160 R HA 0.128 4.472 4.340 0.005 0.000 0.326 160 R C 0.127 176.483 176.300 0.093 0.000 0.986 160 R CA 0.158 56.301 56.100 0.071 0.000 0.847 160 R CB 0.822 31.163 30.300 0.069 0.000 1.111 160 R HN 0.681 nan 8.270 nan 0.000 0.452 161 Q N 1.958 121.793 119.800 0.058 0.000 2.304 161 Q HA 0.194 4.537 4.340 0.005 0.000 0.204 161 Q C -0.311 175.714 176.000 0.041 0.000 0.936 161 Q CA 0.499 56.339 55.803 0.061 0.000 0.878 161 Q CB 0.364 29.131 28.738 0.047 0.000 0.983 161 Q HN 0.571 nan 8.270 nan 0.000 0.516 162 N N -0.111 118.602 118.700 0.021 0.000 2.529 162 N HA 0.365 5.109 4.740 0.005 0.000 0.278 162 N C 0.170 175.668 175.510 -0.021 0.000 1.146 162 N CA 0.861 53.915 53.050 0.007 0.000 0.980 162 N CB 1.250 39.741 38.487 0.007 0.000 1.124 162 N HN 0.303 nan 8.380 nan 0.000 0.458 163 G N -0.611 108.172 108.800 -0.028 0.000 2.132 163 G HA2 -0.213 3.750 3.960 0.005 0.000 0.228 163 G HA3 -0.213 3.750 3.960 0.005 0.000 0.228 163 G C -0.463 174.371 174.900 -0.110 0.000 1.000 163 G CA -0.061 45.000 45.100 -0.065 0.000 0.693 163 G HN 0.439 nan 8.290 nan 0.000 0.515 164 V N 0.651 120.524 119.914 -0.068 0.000 2.547 164 V HA 0.791 4.914 4.120 0.005 0.000 0.299 164 V C 0.432 176.521 176.094 -0.009 0.000 1.040 164 V CA -0.718 61.543 62.300 -0.066 0.000 0.913 164 V CB 2.082 33.929 31.823 0.040 0.000 0.992 164 V HN 0.497 nan 8.190 nan 0.000 0.449 165 L N 4.554 125.771 121.223 -0.010 0.000 2.457 165 L HA 0.611 4.954 4.340 0.005 0.000 0.266 165 L C -0.922 175.953 176.870 0.009 0.000 0.979 165 L CA -0.295 54.550 54.840 0.009 0.000 0.857 165 L CB 1.338 43.391 42.059 -0.011 0.000 1.213 165 L HN 0.613 nan 8.230 nan 0.000 0.418 166 N N 2.400 121.102 118.700 0.004 0.000 2.430 166 N HA 0.566 5.309 4.740 0.005 0.000 0.298 166 N C -1.209 174.242 175.510 -0.098 0.000 1.130 166 N CA -0.426 52.545 53.050 -0.132 0.000 0.894 166 N CB 2.141 40.462 38.487 -0.278 0.000 1.209 166 N HN 0.480 nan 8.380 nan 0.000 0.503 167 S N 0.456 116.022 115.700 -0.222 0.000 2.562 167 S HA 0.507 4.981 4.470 0.005 0.000 0.274 167 S C -1.848 172.748 174.600 -0.007 0.000 1.160 167 S CA -0.763 57.456 58.200 0.031 0.000 0.933 167 S CB 0.614 63.863 63.200 0.081 0.000 1.100 167 S HN 0.426 nan 8.310 nan 0.000 0.468 168 W N 2.892 124.277 121.300 0.143 0.000 2.639 168 W HA 0.421 5.083 4.660 0.003 0.000 0.347 168 W C 0.519 177.129 176.519 0.152 0.000 1.067 168 W CA -0.761 56.687 57.345 0.172 0.000 1.218 168 W CB 1.867 31.418 29.460 0.152 0.000 1.393 168 W HN 0.780 nan 8.180 nan 0.000 0.557 169 T N -1.366 113.424 114.554 0.393 0.000 2.902 169 T HA 0.208 4.562 4.350 0.005 0.000 0.280 169 T C 0.125 175.000 174.700 0.292 0.000 0.992 169 T CA -0.708 61.544 62.100 0.253 0.000 1.015 169 T CB 1.592 70.554 68.868 0.156 0.000 1.044 169 T HN 0.192 nan 8.240 nan 0.000 0.520 170 D N 0.493 121.001 120.400 0.181 0.000 2.369 170 D HA 0.065 4.708 4.640 0.005 0.000 0.241 170 D C 0.315 176.629 176.300 0.023 0.000 1.271 170 D CA -0.145 53.954 54.000 0.164 0.000 0.942 170 D CB 0.460 41.311 40.800 0.085 0.000 1.129 170 D HN 0.680 nan 8.370 nan 0.000 0.476 171 Q N 0.886 120.594 119.800 -0.154 0.000 2.297 171 Q HA 0.008 4.352 4.340 0.005 0.000 0.267 171 Q C -0.627 175.203 176.000 -0.284 0.000 1.006 171 Q CA -0.421 55.019 55.803 -0.606 0.000 0.896 171 Q CB 0.750 29.096 28.738 -0.653 0.000 1.186 171 Q HN 0.220 nan 8.270 nan 0.000 0.392 172 D N 2.072 122.309 120.400 -0.271 0.000 2.351 172 D HA 0.039 4.683 4.640 0.005 0.000 0.251 172 D C 0.017 176.236 176.300 -0.135 0.000 1.137 172 D CA 0.199 54.110 54.000 -0.150 0.000 0.879 172 D CB 1.346 42.074 40.800 -0.120 0.000 1.181 172 D HN 0.568 nan 8.370 nan 0.000 0.448 173 S N 3.148 118.796 115.700 -0.086 0.000 2.453 173 S HA -0.071 4.402 4.470 0.005 0.000 0.231 173 S C 1.670 176.234 174.600 -0.061 0.000 1.005 173 S CA 0.401 58.562 58.200 -0.065 0.000 0.949 173 S CB 0.163 63.343 63.200 -0.034 0.000 0.774 173 S HN 0.480 nan 8.310 nan 0.000 0.510 174 K N 1.768 122.133 120.400 -0.059 0.000 2.062 174 K HA -0.064 4.259 4.320 0.005 0.000 0.205 174 K C 1.069 177.634 176.600 -0.058 0.000 1.051 174 K CA 1.515 57.772 56.287 -0.049 0.000 0.941 174 K CB -0.280 32.196 32.500 -0.041 0.000 0.719 174 K HN 0.556 nan 8.250 nan 0.000 0.440 175 D N -2.159 118.195 120.400 -0.077 0.000 2.520 175 D HA 0.083 4.726 4.640 0.005 0.000 0.223 175 D C -0.110 176.113 176.300 -0.128 0.000 1.186 175 D CA -0.026 53.925 54.000 -0.082 0.000 0.821 175 D CB 0.462 41.227 40.800 -0.058 0.000 1.072 175 D HN -0.117 nan 8.370 nan 0.000 0.518 176 S N -0.785 114.816 115.700 -0.166 0.000 3.382 176 S HA -0.175 4.298 4.470 0.005 0.000 0.293 176 S C 0.551 174.980 174.600 -0.285 0.000 1.262 176 S CA 1.168 59.221 58.200 -0.247 0.000 0.969 176 S CB -2.566 60.465 63.200 -0.282 0.000 1.136 176 S HN 0.883 nan 8.310 nan 0.000 0.635 177 T N -1.139 113.284 114.554 -0.219 0.000 2.944 177 T HA 0.747 5.100 4.350 0.005 0.000 0.284 177 T C -0.366 174.128 174.700 -0.343 0.000 1.010 177 T CA -0.593 61.413 62.100 -0.157 0.000 1.025 177 T CB 1.146 69.979 68.868 -0.059 0.000 1.079 177 T HN 0.154 nan 8.240 nan 0.000 0.516 178 Y N -0.258 119.861 120.300 -0.303 0.000 2.528 178 Y HA 0.652 5.205 4.550 0.006 0.000 0.335 178 Y C 0.640 176.218 175.900 -0.536 0.000 1.093 178 Y CA -0.707 57.144 58.100 -0.416 0.000 1.134 178 Y CB 2.509 40.626 38.460 -0.573 0.000 1.253 178 Y HN 0.767 nan 8.280 nan 0.000 0.478 179 S N 2.592 118.328 115.700 0.060 0.000 2.570 179 S HA 0.735 5.209 4.470 0.005 0.000 0.286 179 S C -1.201 173.652 174.600 0.422 0.000 1.099 179 S CA -0.889 57.485 58.200 0.289 0.000 0.913 179 S CB 1.717 65.013 63.200 0.160 0.000 1.085 179 S HN 0.647 nan 8.310 nan 0.000 0.480 180 M N 1.516 121.373 119.600 0.428 0.000 2.531 180 M HA 0.727 5.210 4.480 0.005 0.000 0.286 180 M C -1.530 174.808 176.300 0.063 0.000 1.232 180 M CA -0.325 55.013 55.300 0.063 0.000 0.877 180 M CB 2.184 34.632 32.600 -0.254 0.000 1.726 180 M HN 0.532 nan 8.290 nan 0.000 0.463 181 S N 1.540 117.214 115.700 -0.044 0.000 2.532 181 S HA 0.699 5.172 4.470 0.005 0.000 0.299 181 S C -1.582 172.976 174.600 -0.070 0.000 1.105 181 S CA -0.490 57.747 58.200 0.061 0.000 1.018 181 S CB 1.761 65.070 63.200 0.181 0.000 1.021 181 S HN 0.746 nan 8.310 nan 0.000 0.483 182 S N 3.076 118.777 115.700 0.001 0.000 2.605 182 S HA 0.669 5.143 4.470 0.005 0.000 0.308 182 S C -1.110 173.632 174.600 0.237 0.000 1.113 182 S CA -0.391 57.886 58.200 0.129 0.000 1.049 182 S CB 1.040 64.365 63.200 0.209 0.000 1.001 182 S HN 0.719 nan 8.310 nan 0.000 0.480 183 T N 5.247 119.850 114.554 0.081 0.000 2.815 183 T HA 0.411 4.765 4.350 0.005 0.000 0.289 183 T C -0.904 173.615 174.700 -0.302 0.000 1.000 183 T CA -0.420 61.627 62.100 -0.088 0.000 0.958 183 T CB 0.995 69.805 68.868 -0.096 0.000 0.944 183 T HN 0.509 nan 8.240 nan 0.000 0.442 184 L N 4.500 125.315 121.223 -0.679 0.000 2.257 184 L HA 0.535 4.878 4.340 0.005 0.000 0.290 184 L C -0.169 176.431 176.870 -0.449 0.000 1.044 184 L CA 0.151 54.509 54.840 -0.803 0.000 0.810 184 L CB 0.572 41.720 42.059 -1.518 0.000 1.193 184 L HN 0.580 nan 8.230 nan 0.000 0.425 185 T N 6.458 120.844 114.554 -0.280 0.000 2.795 185 T HA 0.694 5.047 4.350 0.005 0.000 0.282 185 T C -0.054 174.568 174.700 -0.129 0.000 0.980 185 T CA -0.407 61.581 62.100 -0.186 0.000 1.012 185 T CB 0.998 69.788 68.868 -0.130 0.000 0.936 185 T HN 0.491 nan 8.240 nan 0.000 0.457 186 L N 0.989 122.151 121.223 -0.101 0.000 2.251 186 L HA 0.613 4.956 4.340 0.005 0.000 0.244 186 L C 0.177 177.036 176.870 -0.018 0.000 1.095 186 L CA -1.304 53.519 54.840 -0.029 0.000 0.910 186 L CB 1.920 44.002 42.059 0.039 0.000 1.516 186 L HN 0.473 nan 8.230 nan 0.000 0.429 187 T N -0.563 114.007 114.554 0.026 0.000 2.922 187 T HA 0.119 4.472 4.350 0.005 0.000 0.285 187 T C 0.812 175.547 174.700 0.058 0.000 1.005 187 T CA -0.468 61.648 62.100 0.026 0.000 1.061 187 T CB 1.830 70.717 68.868 0.032 0.000 1.007 187 T HN 0.561 nan 8.240 nan 0.000 0.502 188 K N 1.244 121.669 120.400 0.042 0.000 2.057 188 K HA -0.166 4.157 4.320 0.005 0.000 0.207 188 K C 1.219 177.889 176.600 0.117 0.000 1.049 188 K CA 1.612 57.948 56.287 0.081 0.000 0.931 188 K CB -0.054 32.473 32.500 0.045 0.000 0.714 188 K HN 0.506 nan 8.250 nan 0.000 0.440 189 D N 0.772 121.212 120.400 0.067 0.000 2.116 189 D HA -0.235 4.409 4.640 0.005 0.000 0.193 189 D C 1.842 178.165 176.300 0.039 0.000 0.998 189 D CA 1.531 55.557 54.000 0.043 0.000 0.836 189 D CB -0.150 40.664 40.800 0.023 0.000 0.951 189 D HN 0.517 nan 8.370 nan 0.000 0.449 190 E N -0.343 119.900 120.200 0.070 0.000 2.028 190 E HA -0.217 4.137 4.350 0.005 0.000 0.191 190 E C 2.259 178.947 176.600 0.147 0.000 0.988 190 E CA 0.457 56.903 56.400 0.077 0.000 0.799 190 E CB -0.340 29.449 29.700 0.148 0.000 0.755 190 E HN 0.245 nan 8.360 nan 0.000 0.447 191 Y N 1.796 122.165 120.300 0.116 0.000 2.132 191 Y HA -0.265 4.288 4.550 0.005 0.000 0.280 191 Y C 1.595 177.604 175.900 0.181 0.000 1.193 191 Y CA 2.400 60.607 58.100 0.180 0.000 1.157 191 Y CB -0.119 38.350 38.460 0.016 0.000 0.966 191 Y HN 0.146 nan 8.280 nan 0.000 0.511 192 E N -0.521 119.683 120.200 0.007 0.000 2.482 192 E HA -0.065 4.289 4.350 0.005 0.000 0.196 192 E C 1.903 178.420 176.600 -0.138 0.000 1.047 192 E CA 0.094 56.435 56.400 -0.099 0.000 0.869 192 E CB -0.025 29.682 29.700 0.012 0.000 0.836 192 E HN 0.474 nan 8.360 nan 0.000 0.520 193 R N 0.066 120.441 120.500 -0.208 0.000 2.300 193 R HA 0.065 4.408 4.340 0.005 0.000 0.199 193 R C 0.355 176.301 176.300 -0.590 0.000 0.920 193 R CA 0.337 56.205 56.100 -0.386 0.000 1.046 193 R CB 0.353 30.370 30.300 -0.472 0.000 0.984 193 R HN 0.146 nan 8.270 nan 0.000 0.493 194 H N -1.652 117.370 119.070 -0.079 0.000 2.864 194 H HA 0.324 4.883 4.556 0.005 0.000 0.354 194 H C 0.250 175.451 175.328 -0.211 0.000 1.208 194 H CA -0.781 55.167 56.048 -0.167 0.000 1.191 194 H CB 1.422 31.036 29.762 -0.247 0.000 1.889 194 H HN -0.097 nan 8.280 nan 0.000 0.574 195 N N -0.563 118.048 118.700 -0.149 0.000 2.612 195 N HA -0.021 4.722 4.740 0.005 0.000 0.224 195 N C 0.406 175.752 175.510 -0.273 0.000 1.051 195 N CA 0.129 53.084 53.050 -0.159 0.000 0.889 195 N CB 0.543 38.967 38.487 -0.104 0.000 1.449 195 N HN 0.226 nan 8.380 nan 0.000 0.442 196 S N -0.174 115.280 115.700 -0.410 0.000 2.541 196 S HA 0.547 5.021 4.470 0.005 0.000 0.283 196 S C -1.567 172.561 174.600 -0.787 0.000 1.196 196 S CA -0.370 57.563 58.200 -0.444 0.000 1.062 196 S CB 0.279 63.316 63.200 -0.271 0.000 1.009 196 S HN 0.137 nan 8.310 nan 0.000 0.502 197 Y N 1.297 121.349 120.300 -0.414 0.000 2.361 197 Y HA 0.488 5.041 4.550 0.005 0.000 0.328 197 Y C 0.297 176.114 175.900 -0.138 0.000 1.044 197 Y CA -0.619 57.312 58.100 -0.283 0.000 1.085 197 Y CB 2.219 40.391 38.460 -0.481 0.000 1.194 197 Y HN 0.661 nan 8.280 nan 0.000 0.438 198 T N 1.725 116.365 114.554 0.144 0.000 2.956 198 T HA 0.651 5.004 4.350 0.005 0.000 0.312 198 T C -1.146 173.489 174.700 -0.108 0.000 1.151 198 T CA -0.685 61.438 62.100 0.037 0.000 1.024 198 T CB 0.440 69.281 68.868 -0.044 0.000 1.140 198 T HN 0.831 nan 8.240 nan 0.000 0.473 199 c N 3.011 121.388 118.600 -0.372 0.000 2.322 199 c HA 0.847 5.420 4.570 0.005 0.000 0.324 199 c C -0.198 173.642 174.090 -0.416 0.000 1.284 199 c CA -0.863 54.999 56.329 -0.779 0.000 1.606 199 c CB -0.109 41.649 42.510 -1.254 0.000 2.251 199 c HN 0.960 nan 8.230 nan 0.000 0.502 200 E N 1.724 121.712 120.200 -0.352 0.000 2.158 200 E HA 0.603 4.956 4.350 0.005 0.000 0.271 200 E C -0.493 175.984 176.600 -0.205 0.000 0.911 200 E CA -0.296 55.977 56.400 -0.212 0.000 0.767 200 E CB 2.005 31.621 29.700 -0.140 0.000 1.120 200 E HN 0.932 nan 8.360 nan 0.000 0.405 201 A N 2.858 125.579 122.820 -0.164 0.000 2.287 201 A HA 0.464 4.787 4.320 0.005 0.000 0.317 201 A C -0.362 177.177 177.584 -0.076 0.000 1.220 201 A CA -0.649 51.301 52.037 -0.146 0.000 0.835 201 A CB 0.866 19.756 19.000 -0.184 0.000 1.180 201 A HN 0.494 nan 8.150 nan 0.000 0.500 202 T N 3.178 117.707 114.554 -0.043 0.000 2.758 202 T HA 0.460 4.814 4.350 0.005 0.000 0.285 202 T C -0.545 174.192 174.700 0.062 0.000 0.981 202 T CA -0.029 62.072 62.100 0.001 0.000 0.965 202 T CB 0.258 69.121 68.868 -0.008 0.000 0.927 202 T HN 0.685 nan 8.240 nan 0.000 0.448 203 H N 2.308 121.350 119.070 -0.046 0.000 2.759 203 H HA 0.275 4.834 4.556 0.005 0.000 0.354 203 H C 0.978 176.306 175.328 -0.000 0.000 1.074 203 H CA -0.683 55.348 56.048 -0.028 0.000 1.226 203 H CB 1.608 31.345 29.762 -0.041 0.000 1.648 203 H HN 0.665 nan 8.280 nan 0.000 0.529 204 K N 1.979 122.094 120.400 -0.475 0.000 2.169 204 K HA -0.228 4.095 4.320 0.005 0.000 0.213 204 K C 0.952 177.434 176.600 -0.196 0.000 1.050 204 K CA 2.577 58.665 56.287 -0.331 0.000 0.935 204 K CB -0.087 32.177 32.500 -0.393 0.000 0.722 204 K HN 0.586 nan 8.250 nan 0.000 0.468 205 T N -0.403 114.037 114.554 -0.189 0.000 3.052 205 T HA -0.072 4.281 4.350 0.005 0.000 0.270 205 T C 0.569 175.301 174.700 0.054 0.000 1.147 205 T CA 1.001 63.128 62.100 0.044 0.000 1.089 205 T CB -0.164 68.860 68.868 0.259 0.000 0.875 205 T HN 0.274 nan 8.240 nan 0.000 0.541 206 S N -0.029 115.688 115.700 0.028 0.000 2.570 206 S HA 0.278 4.751 4.470 0.005 0.000 0.286 206 S C 0.886 175.491 174.600 0.008 0.000 1.143 206 S CA -0.296 57.920 58.200 0.026 0.000 0.921 206 S CB 1.128 64.353 63.200 0.043 0.000 1.108 206 S HN 0.228 nan 8.310 nan 0.000 0.456 207 T N 0.939 115.493 114.554 0.001 0.000 3.072 207 T HA 0.149 4.502 4.350 0.005 0.000 0.266 207 T C 0.673 175.371 174.700 -0.004 0.000 1.127 207 T CA 0.389 62.486 62.100 -0.005 0.000 1.107 207 T CB -0.186 68.679 68.868 -0.006 0.000 0.910 207 T HN 0.401 nan 8.240 nan 0.000 0.513 208 S N 3.601 119.301 115.700 0.000 0.000 2.411 208 S HA 0.427 4.900 4.470 0.005 0.000 0.294 208 S C -2.491 172.106 174.600 -0.005 0.000 1.115 208 S CA -1.090 57.108 58.200 -0.004 0.000 1.071 208 S CB 0.917 64.117 63.200 -0.001 0.000 0.967 208 S HN 0.273 nan 8.310 nan 0.000 0.488 209 P HA 0.169 nan 4.420 nan 0.000 0.268 209 P C -0.505 176.775 177.300 -0.034 0.000 1.205 209 P CA -0.170 62.914 63.100 -0.028 0.000 0.771 209 P CB 0.361 32.036 31.700 -0.041 0.000 0.858 210 I N 2.675 123.220 120.570 -0.042 0.000 2.441 210 I HA 0.167 4.340 4.170 0.005 0.000 0.287 210 I C -0.018 176.056 176.117 -0.072 0.000 1.049 210 I CA -0.310 60.962 61.300 -0.046 0.000 1.381 210 I CB 0.747 38.718 38.000 -0.048 0.000 1.409 210 I HN 0.002 nan 8.210 nan 0.000 0.523 211 V N 6.763 126.641 119.914 -0.061 0.000 2.680 211 V HA 0.562 4.685 4.120 0.005 0.000 0.309 211 V C -0.174 175.884 176.094 -0.060 0.000 1.052 211 V CA -0.870 61.385 62.300 -0.074 0.000 0.908 211 V CB 2.002 33.788 31.823 -0.062 0.000 1.001 211 V HN 0.566 nan 8.190 nan 0.000 0.431 212 K N 2.454 122.811 120.400 -0.072 0.000 2.464 212 K HA 0.859 5.182 4.320 0.005 0.000 0.253 212 K C -0.653 175.946 176.600 -0.001 0.000 0.933 212 K CA -0.383 55.881 56.287 -0.037 0.000 0.801 212 K CB 2.414 34.882 32.500 -0.053 0.000 1.271 212 K HN 1.037 nan 8.250 nan 0.000 0.430 213 S N 0.571 116.311 115.700 0.066 0.000 2.683 213 S HA 0.819 5.292 4.470 0.005 0.000 0.269 213 S C -1.387 173.366 174.600 0.254 0.000 1.165 213 S CA -0.938 57.339 58.200 0.130 0.000 0.840 213 S CB 1.234 64.438 63.200 0.008 0.000 1.169 213 S HN 0.583 nan 8.310 nan 0.000 0.490 214 F N -1.127 118.882 119.950 0.097 0.000 2.741 214 F HA 0.698 5.228 4.527 0.005 0.000 0.311 214 F C -1.879 174.008 175.800 0.145 0.000 1.149 214 F CA -1.049 57.008 58.000 0.094 0.000 0.930 214 F CB 0.728 39.782 39.000 0.090 0.000 1.312 214 F HN 0.565 nan 8.300 nan 0.000 0.450 215 N N 1.935 120.729 118.700 0.157 0.000 2.419 215 N HA 0.258 5.001 4.740 0.005 0.000 0.277 215 N C 0.695 176.359 175.510 0.257 0.000 1.006 215 N CA -0.651 52.433 53.050 0.056 0.000 0.923 215 N CB 2.357 40.874 38.487 0.050 0.000 1.140 215 N HN 0.875 nan 8.380 nan 0.000 0.488 216 R N 1.646 122.256 120.500 0.183 0.000 2.185 216 R HA -0.154 4.189 4.340 0.005 0.000 0.247 216 R C -0.150 176.251 176.300 0.169 0.000 1.159 216 R CA 1.430 57.668 56.100 0.230 0.000 0.988 216 R CB 0.004 30.227 30.300 -0.129 0.000 0.871 216 R HN 0.618 nan 8.270 nan 0.000 0.458 217 D N -0.321 120.143 120.400 0.107 0.000 3.072 217 D HA 0.119 4.762 4.640 0.005 0.000 0.250 217 D C -0.410 175.945 176.300 0.092 0.000 1.304 217 D CA -0.068 53.979 54.000 0.078 0.000 0.861 217 D CB 0.345 41.165 40.800 0.034 0.000 1.062 217 D HN 0.279 nan 8.370 nan 0.000 0.481 218 E N -1.000 119.280 120.200 0.133 0.000 2.408 218 E HA 0.444 4.798 4.350 0.005 0.000 0.266 218 E C -1.397 175.263 176.600 0.099 0.000 1.025 218 E CA -0.894 55.572 56.400 0.109 0.000 0.881 218 E CB 2.182 31.951 29.700 0.115 0.000 1.660 218 E HN 0.233 nan 8.360 nan 0.000 0.458 219 C N 0.000 119.344 119.300 0.074 0.000 2.653 219 C HA 0.000 4.463 4.460 0.005 0.000 0.325 219 C CA 0.000 59.048 59.018 0.050 0.000 1.963 219 C CB 0.000 27.762 27.740 0.037 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568