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 3ioy_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKDFAGRTAF VTGGANGVGI GLVRQLLNQG CKVAIADIRQ DSIDKALATL DATA SEQUENCE EAEGSGPEVM GVQLDVASRE GFKMAADEVE ARFGPVSILC NNAGVNLFQP DATA SEQUENCE IEESSYDDWD WLLGVNLHGV VNGVTTFVPR MVERVKAGEQ KGGHVVNTAS DATA SEQUENCE MAAFLAAGSP GIYNTTKFAV RGLSESLHYS LLKYEIGVSV LCPGLVKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXAGVH EFGMEPDVIG ARVIEAMKAN DATA SEQUENCE RLHIFSHPDH KEELREVFDE IIAEYQDYPK DPGYDQRVAF EKFRADSFAE DATA SEQUENCE ARRQSR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.880 176.870 0.016 0.000 1.165 1 L CA 0.000 54.824 54.840 -0.028 0.000 0.813 1 L CB 0.000 41.992 42.059 -0.111 0.000 0.961 2 K N 3.594 124.000 120.400 0.009 0.000 2.211 2 K HA 0.579 4.901 4.320 0.002 0.000 0.275 2 K C -0.028 176.605 176.600 0.055 0.000 1.024 2 K CA 0.326 56.644 56.287 0.052 0.000 0.887 2 K CB 1.083 33.604 32.500 0.034 0.000 1.084 2 K HN 0.794 nan 8.250 nan 0.000 0.463 3 D N 1.029 121.520 120.400 0.152 0.000 10.050 3 D HA -0.197 4.445 4.640 0.002 0.000 0.307 3 D C -0.698 175.727 176.300 0.208 0.000 2.837 3 D CA 0.663 54.777 54.000 0.190 0.000 2.563 3 D CB -0.765 40.087 40.800 0.088 0.000 1.087 3 D HN 0.531 nan 8.370 nan 0.000 0.825 4 F N 1.235 121.174 119.950 -0.017 0.000 2.714 4 F HA 0.315 4.843 4.527 0.002 0.000 0.294 4 F C 2.111 177.898 175.800 -0.022 0.000 1.120 4 F CA 0.262 58.251 58.000 -0.019 0.000 1.398 4 F CB 0.193 39.178 39.000 -0.024 0.000 1.120 4 F HN 0.581 nan 8.300 nan 0.000 0.589 5 A N 0.573 123.486 122.820 0.156 0.000 2.567 5 A HA 0.343 4.664 4.320 0.002 0.000 0.240 5 A C 1.524 179.125 177.584 0.030 0.000 1.053 5 A CA 0.812 52.890 52.037 0.069 0.000 0.755 5 A CB -0.781 18.247 19.000 0.045 0.000 0.978 5 A HN 0.871 nan 8.150 nan 0.000 0.507 6 G N 1.957 110.759 108.800 0.004 0.000 2.168 6 G HA2 -0.270 3.691 3.960 0.002 0.000 0.263 6 G HA3 -0.270 3.691 3.960 0.002 0.000 0.263 6 G C 0.422 175.312 174.900 -0.017 0.000 0.977 6 G CA 0.807 45.898 45.100 -0.015 0.000 0.659 6 G HN 0.958 nan 8.290 nan 0.000 0.533 7 R N 0.146 120.639 120.500 -0.012 0.000 2.457 7 R HA 0.563 4.904 4.340 0.002 0.000 0.284 7 R C -0.255 176.038 176.300 -0.011 0.000 1.024 7 R CA -0.054 56.032 56.100 -0.024 0.000 1.025 7 R CB 0.866 31.126 30.300 -0.065 0.000 1.063 7 R HN 0.132 nan 8.270 nan 0.000 0.493 8 T N 1.391 115.950 114.554 0.008 0.000 2.794 8 T HA 0.526 4.877 4.350 0.002 0.000 0.280 8 T C -0.661 174.072 174.700 0.055 0.000 0.987 8 T CA -0.522 61.610 62.100 0.054 0.000 0.993 8 T CB 1.615 70.561 68.868 0.131 0.000 0.939 8 T HN 0.658 nan 8.240 nan 0.000 0.449 9 A N 2.932 125.806 122.820 0.089 0.000 2.355 9 A HA 0.853 5.174 4.320 0.002 0.000 0.324 9 A C -1.357 176.324 177.584 0.160 0.000 1.117 9 A CA -0.704 51.384 52.037 0.085 0.000 0.785 9 A CB 0.986 20.034 19.000 0.081 0.000 1.254 9 A HN 0.817 nan 8.150 nan 0.000 0.453 10 F N 2.306 122.219 119.950 -0.062 0.000 2.499 10 F HA 0.590 5.118 4.527 0.002 0.000 0.333 10 F C -1.027 174.784 175.800 0.018 0.000 1.138 10 F CA -0.475 57.512 58.000 -0.021 0.000 0.945 10 F CB 1.843 40.762 39.000 -0.134 0.000 1.181 10 F HN 0.330 nan 8.300 nan 0.000 0.435 11 V N 4.858 124.714 119.914 -0.098 0.000 2.407 11 V HA 0.357 4.478 4.120 0.002 0.000 0.291 11 V C -0.081 175.965 176.094 -0.079 0.000 1.018 11 V CA -0.656 61.643 62.300 -0.002 0.000 0.842 11 V CB 1.750 33.574 31.823 0.001 0.000 0.996 11 V HN 0.831 nan 8.190 nan 0.000 0.426 12 T N 0.843 115.440 114.554 0.072 0.000 2.913 12 T HA 0.564 4.915 4.350 0.002 0.000 0.287 12 T C 1.073 175.801 174.700 0.046 0.000 1.008 12 T CA 0.314 62.446 62.100 0.053 0.000 1.067 12 T CB 1.459 70.444 68.868 0.196 0.000 0.996 12 T HN 1.878 nan 8.240 nan 0.000 0.513 13 G N 0.921 109.736 108.800 0.024 0.000 2.305 13 G HA2 -0.165 3.796 3.960 0.002 0.000 0.287 13 G HA3 -0.165 3.796 3.960 0.002 0.000 0.287 13 G C 0.875 175.784 174.900 0.016 0.000 1.036 13 G CA 0.193 45.312 45.100 0.030 0.000 0.887 13 G HN 1.460 nan 8.290 nan 0.000 0.505 14 G N -0.915 107.874 108.800 -0.018 0.000 2.920 14 G HA2 0.392 4.353 3.960 0.002 0.000 0.208 14 G HA3 0.392 4.353 3.960 0.002 0.000 0.208 14 G C 1.588 176.481 174.900 -0.012 0.000 1.159 14 G CA 1.510 46.598 45.100 -0.020 0.000 0.784 14 G HN 1.336 nan 8.290 nan 0.000 0.535 15 A N 0.568 123.383 122.820 -0.008 0.000 1.975 15 A HA 0.227 4.548 4.320 0.002 0.000 0.215 15 A C 1.200 178.789 177.584 0.008 0.000 1.170 15 A CA 1.056 53.091 52.037 -0.004 0.000 0.656 15 A CB -0.143 18.853 19.000 -0.005 0.000 0.821 15 A HN 0.614 nan 8.150 nan 0.000 0.449 16 N N -4.284 114.426 118.700 0.016 0.000 3.449 16 N HA 0.420 5.162 4.740 0.002 0.000 0.312 16 N C 0.548 176.077 175.510 0.031 0.000 1.582 16 N CA -0.526 52.537 53.050 0.022 0.000 0.850 16 N CB -0.026 38.473 38.487 0.021 0.000 1.822 16 N HN 0.820 nan 8.380 nan 0.000 0.577 17 G N 0.167 108.987 108.800 0.034 0.000 2.566 17 G HA2 -0.322 3.639 3.960 0.002 0.000 0.280 17 G HA3 -0.322 3.639 3.960 0.002 0.000 0.280 17 G C 0.827 175.757 174.900 0.049 0.000 1.225 17 G CA 0.671 45.797 45.100 0.044 0.000 0.966 17 G HN 0.676 nan 8.290 nan 0.000 0.560 18 V N 1.866 121.817 119.914 0.062 0.000 2.380 18 V HA -0.126 3.995 4.120 0.002 0.000 0.251 18 V C 3.208 179.335 176.094 0.056 0.000 1.063 18 V CA 3.483 65.824 62.300 0.068 0.000 1.055 18 V CB -1.335 30.538 31.823 0.084 0.000 0.657 18 V HN 1.436 nan 8.190 nan 0.000 0.455 19 G N -0.390 108.441 108.800 0.051 0.000 2.421 19 G HA2 -0.276 3.686 3.960 0.002 0.000 0.216 19 G HA3 -0.276 3.686 3.960 0.002 0.000 0.216 19 G C 1.555 176.473 174.900 0.030 0.000 1.171 19 G CA 1.089 46.214 45.100 0.041 0.000 0.775 19 G HN 0.474 nan 8.290 nan 0.000 0.543 20 I N 1.753 122.339 120.570 0.026 0.000 2.394 20 I HA 0.074 4.245 4.170 0.002 0.000 0.251 20 I C 2.732 178.862 176.117 0.021 0.000 1.136 20 I CA 1.291 62.603 61.300 0.019 0.000 1.425 20 I CB -0.587 37.423 38.000 0.017 0.000 1.079 20 I HN 0.100 nan 8.210 nan 0.000 0.425 21 G N 0.360 109.175 108.800 0.026 0.000 2.418 21 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 21 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 21 G C 1.683 176.598 174.900 0.024 0.000 1.158 21 G CA 0.981 46.096 45.100 0.024 0.000 0.771 21 G HN 0.432 nan 8.290 nan 0.000 0.545 22 L N 0.213 121.456 121.223 0.034 0.000 2.017 22 L HA -0.105 4.236 4.340 0.002 0.000 0.208 22 L C 3.029 179.920 176.870 0.035 0.000 1.073 22 L CA 0.625 55.489 54.840 0.040 0.000 0.745 22 L CB -0.692 41.400 42.059 0.054 0.000 0.894 22 L HN 0.087 nan 8.230 nan 0.000 0.432 23 V N -0.080 119.852 119.914 0.030 0.000 2.255 23 V HA -0.343 3.779 4.120 0.002 0.000 0.247 23 V C 2.676 178.782 176.094 0.020 0.000 1.051 23 V CA 2.144 64.460 62.300 0.027 0.000 1.018 23 V CB -0.725 31.109 31.823 0.017 0.000 0.641 23 V HN 0.448 nan 8.190 nan 0.000 0.445 24 R N -0.464 120.043 120.500 0.013 0.000 2.091 24 R HA -0.194 4.147 4.340 0.002 0.000 0.238 24 R C 2.419 178.714 176.300 -0.007 0.000 1.136 24 R CA 1.591 57.693 56.100 0.003 0.000 0.959 24 R CB -0.130 30.171 30.300 0.002 0.000 0.856 24 R HN 0.502 nan 8.270 nan 0.000 0.437 25 Q N -0.027 119.767 119.800 -0.010 0.000 2.137 25 Q HA -0.085 4.257 4.340 0.002 0.000 0.198 25 Q C 2.056 178.027 176.000 -0.048 0.000 0.960 25 Q CA 0.733 56.514 55.803 -0.036 0.000 0.847 25 Q CB -0.099 28.617 28.738 -0.036 0.000 0.915 25 Q HN 0.259 nan 8.270 nan 0.000 0.448 26 L N 0.521 121.744 121.223 -0.000 0.000 2.046 26 L HA -0.114 4.227 4.340 0.002 0.000 0.208 26 L C 2.296 179.181 176.870 0.026 0.000 1.077 26 L CA 1.328 56.194 54.840 0.044 0.000 0.747 26 L CB -1.245 40.871 42.059 0.095 0.000 0.896 26 L HN 0.174 nan 8.230 nan 0.000 0.432 27 L N -0.792 120.437 121.223 0.010 0.000 1.989 27 L HA -0.274 4.067 4.340 0.002 0.000 0.211 27 L C 2.201 179.058 176.870 -0.021 0.000 1.071 27 L CA 1.737 56.575 54.840 -0.003 0.000 0.749 27 L CB -0.591 41.467 42.059 -0.002 0.000 0.890 27 L HN 0.371 nan 8.230 nan 0.000 0.431 28 N N -0.544 118.136 118.700 -0.034 0.000 2.334 28 N HA -0.215 4.527 4.740 0.002 0.000 0.187 28 N C 1.627 177.089 175.510 -0.081 0.000 1.016 28 N CA 0.874 53.892 53.050 -0.053 0.000 0.879 28 N CB 0.167 38.619 38.487 -0.058 0.000 0.965 28 N HN 0.271 nan 8.380 nan 0.000 0.438 29 Q N -0.879 118.861 119.800 -0.100 0.000 2.360 29 Q HA 0.195 4.536 4.340 0.002 0.000 0.202 29 Q C 0.886 176.880 176.000 -0.010 0.000 0.915 29 Q CA 0.636 56.357 55.803 -0.137 0.000 0.943 29 Q CB 0.438 28.960 28.738 -0.361 0.000 1.064 29 Q HN 0.463 nan 8.270 nan 0.000 0.511 30 G N 0.681 109.480 108.800 -0.001 0.000 2.132 30 G HA2 -0.259 3.702 3.960 0.002 0.000 0.228 30 G HA3 -0.259 3.702 3.960 0.002 0.000 0.228 30 G C 0.221 175.134 174.900 0.021 0.000 1.000 30 G CA 0.035 45.141 45.100 0.009 0.000 0.693 30 G HN 0.366 nan 8.290 nan 0.000 0.515 31 C N 0.486 119.811 119.300 0.042 0.000 2.459 31 C HA 0.590 5.052 4.460 0.002 0.000 0.374 31 C C 1.015 175.974 174.990 -0.051 0.000 1.241 31 C CA -0.592 58.444 59.018 0.030 0.000 2.352 31 C CB 1.036 28.831 27.740 0.092 0.000 2.490 31 C HN 0.476 nan 8.230 nan 0.000 0.583 32 K N 1.339 121.665 120.400 -0.123 0.000 2.234 32 K HA 0.575 4.896 4.320 0.002 0.000 0.282 32 K C -0.972 175.600 176.600 -0.046 0.000 1.039 32 K CA -0.138 55.980 56.287 -0.281 0.000 0.928 32 K CB 0.932 33.034 32.500 -0.663 0.000 1.039 32 K HN 0.462 nan 8.250 nan 0.000 0.470 33 V N 1.844 121.798 119.914 0.066 0.000 2.656 33 V HA 0.492 4.614 4.120 0.002 0.000 0.307 33 V C -0.504 175.745 176.094 0.258 0.000 1.051 33 V CA -1.151 61.243 62.300 0.156 0.000 0.893 33 V CB 1.714 33.586 31.823 0.081 0.000 0.999 33 V HN 0.858 nan 8.190 nan 0.000 0.426 34 A N 5.401 128.321 122.820 0.165 0.000 2.260 34 A HA 0.790 5.112 4.320 0.002 0.000 0.314 34 A C -0.412 177.050 177.584 -0.204 0.000 1.257 34 A CA -0.447 51.585 52.037 -0.009 0.000 0.871 34 A CB 0.206 19.180 19.000 -0.043 0.000 1.166 34 A HN 0.806 nan 8.150 nan 0.000 0.522 35 I N 2.585 123.058 120.570 -0.161 0.000 2.379 35 I HA 0.365 4.537 4.170 0.002 0.000 0.290 35 I C 0.727 176.674 176.117 -0.283 0.000 1.063 35 I CA 0.207 61.395 61.300 -0.188 0.000 1.351 35 I CB 1.273 39.219 38.000 -0.089 0.000 1.410 35 I HN 0.680 nan 8.210 nan 0.000 0.505 36 A N 6.457 129.049 122.820 -0.379 0.000 2.303 36 A HA 0.649 4.970 4.320 0.002 0.000 0.320 36 A C -0.732 176.749 177.584 -0.172 0.000 1.192 36 A CA -0.396 51.429 52.037 -0.353 0.000 0.821 36 A CB 1.031 19.681 19.000 -0.583 0.000 1.188 36 A HN 0.745 nan 8.150 nan 0.000 0.492 37 D N 1.623 121.956 120.400 -0.111 0.000 2.623 37 D HA 0.194 4.835 4.640 0.002 0.000 0.241 37 D C 0.331 176.615 176.300 -0.027 0.000 1.241 37 D CA -0.490 53.481 54.000 -0.049 0.000 0.788 37 D CB 1.868 42.648 40.800 -0.034 0.000 1.413 37 D HN 0.293 nan 8.370 nan 0.000 0.429 38 I N 1.410 121.984 120.570 0.007 0.000 2.439 38 I HA -0.004 4.167 4.170 0.002 0.000 0.251 38 I C 0.616 176.744 176.117 0.019 0.000 1.139 38 I CA 1.194 62.510 61.300 0.026 0.000 1.438 38 I CB 0.099 38.138 38.000 0.065 0.000 1.085 38 I HN 0.193 nan 8.210 nan 0.000 0.427 39 R N 0.432 120.941 120.500 0.016 0.000 2.255 39 R HA 0.182 4.524 4.340 0.002 0.000 0.326 39 R C 0.742 177.041 176.300 -0.001 0.000 0.986 39 R CA -0.428 55.679 56.100 0.011 0.000 0.847 39 R CB 1.381 31.692 30.300 0.018 0.000 1.111 39 R HN 0.088 nan 8.270 nan 0.000 0.452 40 Q N 2.004 121.802 119.800 -0.003 0.000 2.135 40 Q HA -0.203 4.139 4.340 0.002 0.000 0.204 40 Q C 0.942 176.938 176.000 -0.007 0.000 0.981 40 Q CA 1.869 57.667 55.803 -0.009 0.000 0.856 40 Q CB 0.049 28.782 28.738 -0.008 0.000 0.902 40 Q HN 0.584 nan 8.270 nan 0.000 0.425 41 D N -1.074 119.325 120.400 -0.002 0.000 2.104 41 D HA -0.129 4.512 4.640 0.002 0.000 0.194 41 D C 1.775 178.075 176.300 0.000 0.000 0.994 41 D CA 1.587 55.586 54.000 -0.000 0.000 0.830 41 D CB 0.104 40.905 40.800 0.002 0.000 0.959 41 D HN 0.250 nan 8.370 nan 0.000 0.452 42 S N 0.575 116.277 115.700 0.002 0.000 2.368 42 S HA -0.125 4.346 4.470 0.002 0.000 0.225 42 S C 2.210 176.808 174.600 -0.003 0.000 1.030 42 S CA 0.540 58.742 58.200 0.003 0.000 0.999 42 S CB -0.134 63.071 63.200 0.008 0.000 0.844 42 S HN 0.264 nan 8.310 nan 0.000 0.459 43 I N 1.804 122.368 120.570 -0.010 0.000 2.179 43 I HA -0.214 3.957 4.170 0.002 0.000 0.242 43 I C 2.030 178.140 176.117 -0.012 0.000 1.088 43 I CA 1.231 62.520 61.300 -0.018 0.000 1.357 43 I CB -0.488 37.494 38.000 -0.031 0.000 1.051 43 I HN 0.149 nan 8.210 nan 0.000 0.409 44 D N 0.816 121.210 120.400 -0.009 0.000 2.149 44 D HA -0.210 4.431 4.640 0.002 0.000 0.198 44 D C 2.095 178.394 176.300 -0.001 0.000 0.990 44 D CA 1.211 55.208 54.000 -0.005 0.000 0.839 44 D CB -0.238 40.560 40.800 -0.004 0.000 0.948 44 D HN 0.262 nan 8.370 nan 0.000 0.460 45 K N 0.212 120.612 120.400 -0.000 0.000 2.155 45 K HA 0.005 4.326 4.320 0.002 0.000 0.203 45 K C 1.929 178.531 176.600 0.003 0.000 1.052 45 K CA 0.858 57.147 56.287 0.002 0.000 0.948 45 K CB 0.091 32.593 32.500 0.003 0.000 0.728 45 K HN 0.033 nan 8.250 nan 0.000 0.448 46 A N 1.222 124.043 122.820 0.002 0.000 1.872 46 A HA -0.090 4.232 4.320 0.002 0.000 0.214 46 A C 2.048 179.635 177.584 0.005 0.000 1.187 46 A CA 0.974 53.013 52.037 0.003 0.000 0.614 46 A CB -0.523 18.476 19.000 -0.001 0.000 0.826 46 A HN 0.242 nan 8.150 nan 0.000 0.442 47 L N -0.609 120.617 121.223 0.004 0.000 2.046 47 L HA -0.219 4.122 4.340 0.002 0.000 0.208 47 L C 3.121 179.998 176.870 0.011 0.000 1.077 47 L CA 1.064 55.910 54.840 0.010 0.000 0.747 47 L CB -0.637 41.426 42.059 0.007 0.000 0.896 47 L HN 0.448 nan 8.230 nan 0.000 0.432 48 A N 0.342 123.167 122.820 0.008 0.000 1.892 48 A HA -0.262 4.059 4.320 0.002 0.000 0.218 48 A C 2.425 180.014 177.584 0.008 0.000 1.188 48 A CA 2.663 54.705 52.037 0.008 0.000 0.631 48 A CB -1.027 17.976 19.000 0.005 0.000 0.822 48 A HN 0.542 nan 8.150 nan 0.000 0.447 49 T N -2.410 112.148 114.554 0.008 0.000 3.014 49 T HA 0.152 4.503 4.350 0.002 0.000 0.263 49 T C 1.769 176.474 174.700 0.008 0.000 1.078 49 T CA 0.979 63.083 62.100 0.007 0.000 1.135 49 T CB -0.373 68.498 68.868 0.006 0.000 0.895 49 T HN 0.269 nan 8.240 nan 0.000 0.480 50 L N 0.467 121.696 121.223 0.010 0.000 2.141 50 L HA 0.042 4.383 4.340 0.002 0.000 0.209 50 L C 3.179 180.057 176.870 0.014 0.000 1.094 50 L CA 1.129 55.976 54.840 0.012 0.000 0.763 50 L CB -0.474 41.595 42.059 0.016 0.000 0.908 50 L HN 0.218 nan 8.230 nan 0.000 0.437 51 E N 0.423 120.632 120.200 0.015 0.000 2.077 51 E HA -0.207 4.144 4.350 0.002 0.000 0.193 51 E C 2.273 178.880 176.600 0.011 0.000 0.989 51 E CA 1.374 57.783 56.400 0.016 0.000 0.800 51 E CB -0.027 29.684 29.700 0.017 0.000 0.746 51 E HN 0.452 nan 8.360 nan 0.000 0.452 52 A N 1.112 123.937 122.820 0.009 0.000 2.019 52 A HA -0.191 4.130 4.320 0.002 0.000 0.219 52 A C 1.872 179.459 177.584 0.005 0.000 1.164 52 A CA 1.318 53.359 52.037 0.006 0.000 0.644 52 A CB -0.347 18.656 19.000 0.006 0.000 0.805 52 A HN 0.200 nan 8.150 nan 0.000 0.449 53 E N -1.970 118.233 120.200 0.005 0.000 2.358 53 E HA 0.186 4.537 4.350 0.002 0.000 0.195 53 E C 1.189 177.790 176.600 0.002 0.000 1.010 53 E CA 0.386 56.787 56.400 0.003 0.000 0.856 53 E CB -0.051 29.651 29.700 0.002 0.000 0.795 53 E HN 0.756 nan 8.360 nan 0.000 0.504 54 G N 0.621 109.423 108.800 0.004 0.000 2.168 54 G HA2 -0.214 3.747 3.960 0.002 0.000 0.197 54 G HA3 -0.214 3.747 3.960 0.002 0.000 0.197 54 G C 0.928 175.830 174.900 0.004 0.000 0.997 54 G CA 0.347 45.449 45.100 0.003 0.000 0.658 54 G HN 0.212 nan 8.290 nan 0.000 0.513 55 S N 0.275 115.979 115.700 0.007 0.000 2.556 55 S HA 0.329 4.800 4.470 0.002 0.000 0.216 55 S C 2.463 177.074 174.600 0.018 0.000 0.970 55 S CA 1.177 59.380 58.200 0.006 0.000 0.912 55 S CB 0.053 63.257 63.200 0.006 0.000 0.790 55 S HN 1.295 nan 8.310 nan 0.000 0.504 56 G N 3.581 112.396 108.800 0.024 0.000 2.830 56 G HA2 -0.279 3.682 3.960 0.002 0.000 0.230 56 G HA3 -0.279 3.682 3.960 0.002 0.000 0.230 56 G C -0.960 173.977 174.900 0.061 0.000 1.172 56 G CA 1.430 46.553 45.100 0.039 0.000 0.764 56 G HN 0.438 nan 8.290 nan 0.000 0.640 57 P HA 0.114 nan 4.420 nan 0.000 0.234 57 P C 0.997 178.316 177.300 0.033 0.000 1.167 57 P CA 1.042 64.177 63.100 0.059 0.000 0.763 57 P CB 0.183 31.898 31.700 0.025 0.000 0.835 58 E N -1.314 118.884 120.200 -0.003 0.000 2.476 58 E HA 0.060 4.411 4.350 0.002 0.000 0.199 58 E C 0.317 176.905 176.600 -0.020 0.000 1.021 58 E CA 0.049 56.371 56.400 -0.130 0.000 0.907 58 E CB 0.329 29.963 29.700 -0.109 0.000 0.974 58 E HN 0.104 nan 8.360 nan 0.000 0.489 59 V N -0.558 119.469 119.914 0.187 0.000 2.769 59 V HA 0.724 4.846 4.120 0.002 0.000 0.312 59 V C -0.280 176.006 176.094 0.320 0.000 1.061 59 V CA -1.080 61.385 62.300 0.274 0.000 0.931 59 V CB 1.547 33.443 31.823 0.121 0.000 1.010 59 V HN 0.102 nan 8.190 nan 0.000 0.433 60 M N 2.425 122.155 119.600 0.217 0.000 2.667 60 M HA 0.999 5.481 4.480 0.002 0.000 0.286 60 M C -0.278 175.991 176.300 -0.052 0.000 1.270 60 M CA -0.474 54.814 55.300 -0.020 0.000 0.826 60 M CB 2.328 34.727 32.600 -0.335 0.000 1.743 60 M HN 0.929 nan 8.290 nan 0.000 0.460 61 G N 0.284 109.035 108.800 -0.082 0.000 2.524 61 G HA2 0.666 4.627 3.960 0.002 0.000 0.310 61 G HA3 0.666 4.627 3.960 0.002 0.000 0.310 61 G C -2.043 172.797 174.900 -0.100 0.000 1.279 61 G CA -0.876 44.172 45.100 -0.087 0.000 0.974 61 G HN 0.787 nan 8.290 nan 0.000 0.484 62 V N 1.801 121.646 119.914 -0.116 0.000 2.612 62 V HA 0.453 4.574 4.120 0.002 0.000 0.301 62 V C -0.702 175.342 176.094 -0.084 0.000 1.059 62 V CA -0.879 61.370 62.300 -0.086 0.000 0.886 62 V CB 1.790 33.579 31.823 -0.056 0.000 1.007 62 V HN 0.784 nan 8.190 nan 0.000 0.426 63 Q N 4.868 124.637 119.800 -0.052 0.000 2.313 63 Q HA 0.426 4.768 4.340 0.002 0.000 0.266 63 Q C -1.471 174.503 176.000 -0.042 0.000 0.989 63 Q CA -0.002 55.776 55.803 -0.042 0.000 0.890 63 Q CB 1.327 30.051 28.738 -0.024 0.000 1.200 63 Q HN 0.778 nan 8.270 nan 0.000 0.396 64 L N 4.129 125.322 121.223 -0.050 0.000 2.565 64 L HA 0.368 4.709 4.340 0.002 0.000 0.261 64 L C -1.734 175.114 176.870 -0.036 0.000 0.932 64 L CA -0.511 54.290 54.840 -0.065 0.000 0.878 64 L CB 2.148 44.122 42.059 -0.143 0.000 1.333 64 L HN 0.523 nan 8.230 nan 0.000 0.409 65 D N 3.046 123.444 120.400 -0.003 0.000 2.396 65 D HA 0.272 4.913 4.640 0.002 0.000 0.225 65 D C 1.138 177.480 176.300 0.070 0.000 1.121 65 D CA 0.016 54.046 54.000 0.050 0.000 0.853 65 D CB 1.469 42.312 40.800 0.072 0.000 1.043 65 D HN 0.474 nan 8.370 nan 0.000 0.500 66 V N 2.604 122.577 119.914 0.099 0.000 2.913 66 V HA -0.058 4.063 4.120 0.002 0.000 0.260 66 V C 1.948 178.242 176.094 0.333 0.000 1.098 66 V CA 1.473 63.911 62.300 0.231 0.000 1.121 66 V CB -1.052 30.955 31.823 0.307 0.000 0.714 66 V HN 0.506 nan 8.190 nan 0.000 0.487 67 A N 0.373 123.330 122.820 0.228 0.000 2.121 67 A HA 0.046 4.368 4.320 0.002 0.000 0.218 67 A C 1.722 179.399 177.584 0.156 0.000 1.154 67 A CA 1.173 53.334 52.037 0.206 0.000 0.679 67 A CB -0.432 18.681 19.000 0.189 0.000 0.795 67 A HN 0.632 nan 8.150 nan 0.000 0.458 68 S N -0.678 115.119 115.700 0.161 0.000 2.430 68 S HA 0.360 4.832 4.470 0.002 0.000 0.289 68 S C 1.088 175.780 174.600 0.153 0.000 1.143 68 S CA -0.641 57.628 58.200 0.116 0.000 1.067 68 S CB 0.395 63.647 63.200 0.087 0.000 0.964 68 S HN 0.499 nan 8.310 nan 0.000 0.485 69 R N 3.164 123.718 120.500 0.090 0.000 2.073 69 R HA -0.091 4.250 4.340 0.002 0.000 0.234 69 R C 2.159 178.506 176.300 0.077 0.000 1.134 69 R CA 1.818 57.964 56.100 0.076 0.000 0.952 69 R CB -0.304 30.001 30.300 0.008 0.000 0.850 69 R HN 0.812 nan 8.270 nan 0.000 0.433 70 E N 0.012 120.240 120.200 0.046 0.000 2.049 70 E HA -0.200 4.151 4.350 0.002 0.000 0.198 70 E C 2.063 178.694 176.600 0.051 0.000 1.007 70 E CA 1.629 58.049 56.400 0.033 0.000 0.809 70 E CB -0.283 29.429 29.700 0.020 0.000 0.749 70 E HN 0.443 nan 8.360 nan 0.000 0.450 71 G N -0.041 108.799 108.800 0.067 0.000 2.440 71 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 71 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 71 G C 1.426 176.372 174.900 0.076 0.000 1.154 71 G CA 0.745 45.879 45.100 0.056 0.000 0.767 71 G HN 0.344 nan 8.290 nan 0.000 0.552 72 F N 0.872 120.828 119.950 0.011 0.000 2.134 72 F HA 0.005 4.534 4.527 0.002 0.000 0.299 72 F C 2.809 178.534 175.800 -0.126 0.000 1.097 72 F CA 1.657 59.649 58.000 -0.014 0.000 1.264 72 F CB 0.086 39.072 39.000 -0.024 0.000 1.001 72 F HN 0.004 nan 8.300 nan 0.000 0.479 73 K N 0.166 120.628 120.400 0.103 0.000 2.032 73 K HA -0.231 4.090 4.320 0.002 0.000 0.209 73 K C 2.047 178.625 176.600 -0.037 0.000 1.048 73 K CA 1.890 58.152 56.287 -0.041 0.000 0.927 73 K CB -0.311 32.160 32.500 -0.047 0.000 0.712 73 K HN 0.297 nan 8.250 nan 0.000 0.441 74 M N -0.024 119.577 119.600 0.003 0.000 2.080 74 M HA -0.187 4.295 4.480 0.002 0.000 0.260 74 M C 2.359 178.673 176.300 0.022 0.000 1.068 74 M CA 1.822 57.125 55.300 0.005 0.000 1.109 74 M CB -0.351 32.255 32.600 0.010 0.000 1.342 74 M HN 0.200 nan 8.290 nan 0.000 0.405 75 A N 0.367 123.215 122.820 0.047 0.000 1.902 75 A HA -0.080 4.241 4.320 0.002 0.000 0.217 75 A C 2.377 180.075 177.584 0.190 0.000 1.181 75 A CA 1.988 54.097 52.037 0.121 0.000 0.623 75 A CB -0.993 18.099 19.000 0.152 0.000 0.818 75 A HN 0.509 nan 8.150 nan 0.000 0.443 76 A N 0.206 123.044 122.820 0.029 0.000 1.858 76 A HA -0.201 4.120 4.320 0.002 0.000 0.216 76 A C 1.784 179.376 177.584 0.013 0.000 1.190 76 A CA 1.983 53.955 52.037 -0.108 0.000 0.617 76 A CB -0.716 17.868 19.000 -0.693 0.000 0.827 76 A HN 0.458 nan 8.150 nan 0.000 0.443 77 D N -0.592 119.790 120.400 -0.031 0.000 2.104 77 D HA -0.181 4.461 4.640 0.002 0.000 0.194 77 D C 1.883 178.205 176.300 0.037 0.000 0.994 77 D CA 1.545 55.545 54.000 -0.000 0.000 0.830 77 D CB -0.450 40.339 40.800 -0.019 0.000 0.959 77 D HN 0.713 nan 8.370 nan 0.000 0.452 78 E N 0.389 120.615 120.200 0.044 0.000 2.038 78 E HA -0.168 4.184 4.350 0.002 0.000 0.195 78 E C 2.134 178.759 176.600 0.041 0.000 1.000 78 E CA 1.131 57.551 56.400 0.034 0.000 0.803 78 E CB 0.065 29.780 29.700 0.025 0.000 0.750 78 E HN 0.021 nan 8.360 nan 0.000 0.448 79 V N 1.464 121.447 119.914 0.115 0.000 2.332 79 V HA -0.249 3.872 4.120 0.002 0.000 0.248 79 V C 2.123 178.305 176.094 0.147 0.000 1.055 79 V CA 2.159 64.535 62.300 0.127 0.000 1.038 79 V CB -0.516 31.526 31.823 0.366 0.000 0.651 79 V HN 0.307 nan 8.190 nan 0.000 0.450 80 E N -0.014 120.292 120.200 0.177 0.000 2.274 80 E HA -0.101 4.250 4.350 0.002 0.000 0.194 80 E C 2.262 178.928 176.600 0.111 0.000 0.996 80 E CA 1.031 57.529 56.400 0.163 0.000 0.840 80 E CB -0.189 29.602 29.700 0.152 0.000 0.772 80 E HN 0.626 nan 8.360 nan 0.000 0.491 81 A N 1.266 124.130 122.820 0.073 0.000 1.929 81 A HA -0.116 4.206 4.320 0.002 0.000 0.216 81 A C 2.092 179.709 177.584 0.055 0.000 1.176 81 A CA 1.091 53.159 52.037 0.051 0.000 0.628 81 A CB -0.171 18.845 19.000 0.027 0.000 0.816 81 A HN 0.019 nan 8.150 nan 0.000 0.444 82 R N -2.451 118.064 120.500 0.025 0.000 2.080 82 R HA 0.093 4.434 4.340 0.002 0.000 0.222 82 R C 0.848 177.271 176.300 0.206 0.000 1.107 82 R CA 1.150 57.250 56.100 0.000 0.000 0.980 82 R CB -0.045 30.126 30.300 -0.215 0.000 0.879 82 R HN 0.425 nan 8.270 nan 0.000 0.439 83 F N -0.320 119.671 119.950 0.068 0.000 2.682 83 F HA 0.430 4.958 4.527 0.002 0.000 0.308 83 F C 0.838 176.674 175.800 0.060 0.000 1.093 83 F CA 0.260 58.297 58.000 0.062 0.000 1.244 83 F CB 0.610 39.652 39.000 0.070 0.000 1.052 83 F HN 0.248 nan 8.300 nan 0.000 0.573 84 G N 1.378 110.322 108.800 0.240 0.000 2.757 84 G HA2 -0.150 3.811 3.960 0.002 0.000 0.638 84 G HA3 -0.150 3.811 3.960 0.002 0.000 0.638 84 G C -2.812 172.179 174.900 0.152 0.000 1.344 84 G CA -1.248 43.945 45.100 0.155 0.000 0.855 84 G HN -0.078 nan 8.290 nan 0.000 0.537 85 P HA 0.302 nan 4.420 nan 0.000 0.262 85 P C 0.296 177.655 177.300 0.098 0.000 1.182 85 P CA 0.061 63.225 63.100 0.106 0.000 0.761 85 P CB 0.760 32.500 31.700 0.066 0.000 0.795 86 V N 3.563 123.543 119.914 0.110 0.000 2.461 86 V HA 0.096 4.217 4.120 0.002 0.000 0.275 86 V C 1.580 177.634 176.094 -0.066 0.000 1.047 86 V CA 0.681 62.977 62.300 -0.007 0.000 0.955 86 V CB 0.678 32.378 31.823 -0.205 0.000 0.988 86 V HN 0.759 nan 8.190 nan 0.000 0.471 87 S N 4.055 119.712 115.700 -0.072 0.000 2.578 87 S HA 0.418 4.889 4.470 0.002 0.000 0.228 87 S C 0.119 174.660 174.600 -0.098 0.000 1.022 87 S CA -0.170 57.982 58.200 -0.079 0.000 0.967 87 S CB 0.133 63.294 63.200 -0.066 0.000 0.914 87 S HN 0.479 nan 8.310 nan 0.000 0.515 88 I N 2.377 122.887 120.570 -0.100 0.000 2.418 88 I HA 0.519 4.690 4.170 0.002 0.000 0.287 88 I C -1.440 174.632 176.117 -0.075 0.000 1.008 88 I CA -0.949 60.316 61.300 -0.058 0.000 1.104 88 I CB 2.088 40.075 38.000 -0.022 0.000 1.264 88 I HN 0.124 nan 8.210 nan 0.000 0.438 89 L N 7.663 128.852 121.223 -0.057 0.000 2.349 89 L HA 0.558 4.899 4.340 0.002 0.000 0.278 89 L C -1.077 175.842 176.870 0.082 0.000 0.996 89 L CA -0.073 54.747 54.840 -0.035 0.000 0.825 89 L CB 1.271 43.255 42.059 -0.126 0.000 1.243 89 L HN 0.636 nan 8.230 nan 0.000 0.412 90 C N 4.092 123.478 119.300 0.143 0.000 2.264 90 C HA 0.445 4.906 4.460 0.002 0.000 0.322 90 C C 0.162 175.266 174.990 0.190 0.000 1.210 90 C CA -0.915 58.189 59.018 0.144 0.000 1.539 90 C CB -0.312 27.501 27.740 0.122 0.000 2.167 90 C HN 0.691 nan 8.230 nan 0.000 0.463 91 N N 3.100 121.905 118.700 0.176 0.000 2.605 91 N HA 0.030 4.771 4.740 0.002 0.000 0.258 91 N C 0.770 176.369 175.510 0.148 0.000 1.156 91 N CA 0.220 53.394 53.050 0.205 0.000 1.008 91 N CB 0.260 38.848 38.487 0.168 0.000 1.354 91 N HN 0.753 nan 8.380 nan 0.000 0.509 92 N N 0.711 119.498 118.700 0.145 0.000 2.220 92 N HA 0.021 4.763 4.740 0.002 0.000 0.195 92 N C 0.017 175.586 175.510 0.099 0.000 1.123 92 N CA -0.251 52.864 53.050 0.107 0.000 0.874 92 N CB 0.601 39.144 38.487 0.093 0.000 0.995 92 N HN 0.310 nan 8.380 nan 0.000 0.498 93 A N 0.470 123.359 122.820 0.114 0.000 2.531 93 A HA 0.518 4.839 4.320 0.002 0.000 0.236 93 A C 0.490 178.124 177.584 0.082 0.000 1.062 93 A CA 0.578 52.674 52.037 0.099 0.000 0.760 93 A CB 0.099 19.169 19.000 0.117 0.000 0.995 93 A HN 0.336 nan 8.150 nan 0.000 0.501 94 G N -0.521 108.320 108.800 0.068 0.000 2.667 94 G HA2 0.659 4.620 3.960 0.002 0.000 0.294 94 G HA3 0.659 4.620 3.960 0.002 0.000 0.294 94 G C -0.980 173.937 174.900 0.027 0.000 1.467 94 G CA 0.178 45.310 45.100 0.054 0.000 0.852 94 G HN 1.996 nan 8.290 nan 0.000 0.521 95 V N -1.295 118.593 119.914 -0.044 0.000 3.130 95 V HA 0.910 5.031 4.120 0.002 0.000 0.310 95 V C -0.950 175.079 176.094 -0.110 0.000 1.158 95 V CA -1.297 60.912 62.300 -0.151 0.000 1.029 95 V CB 2.173 33.698 31.823 -0.496 0.000 1.057 95 V HN 0.808 nan 8.190 nan 0.000 0.436 96 N N 0.704 119.305 118.700 -0.164 0.000 2.455 96 N HA 0.831 5.572 4.740 0.002 0.000 0.278 96 N C -2.051 173.389 175.510 -0.116 0.000 1.291 96 N CA -0.461 52.484 53.050 -0.176 0.000 0.780 96 N CB 2.217 40.485 38.487 -0.365 0.000 1.520 96 N HN 0.911 nan 8.380 nan 0.000 0.486 97 L N 1.898 123.074 121.223 -0.079 0.000 2.639 97 L HA 0.467 4.808 4.340 0.002 0.000 0.264 97 L C -1.763 175.116 176.870 0.014 0.000 0.948 97 L CA -0.467 54.388 54.840 0.024 0.000 0.912 97 L CB 0.883 42.967 42.059 0.043 0.000 1.294 97 L HN 0.509 nan 8.230 nan 0.000 0.412 98 F N 4.994 124.906 119.950 -0.063 0.000 2.462 98 F HA 0.617 5.145 4.527 0.001 0.000 0.354 98 F C -0.031 175.743 175.800 -0.043 0.000 1.192 98 F CA 0.459 58.419 58.000 -0.067 0.000 1.173 98 F CB 0.114 39.078 39.000 -0.062 0.000 1.402 98 F HN 0.580 nan 8.300 nan 0.000 0.595 99 Q N 6.458 126.081 119.800 -0.296 0.000 2.479 99 Q HA 0.313 4.655 4.340 0.002 0.000 0.276 99 Q C -2.646 173.195 176.000 -0.266 0.000 0.989 99 Q CA -2.055 53.635 55.803 -0.189 0.000 0.864 99 Q CB 3.052 31.730 28.738 -0.099 0.000 1.444 99 Q HN 0.251 nan 8.270 nan 0.000 0.388 100 P HA 0.204 nan 4.420 nan 0.000 0.276 100 P C 0.197 177.422 177.300 -0.125 0.000 1.252 100 P CA -0.186 62.818 63.100 -0.159 0.000 0.802 100 P CB 1.186 32.826 31.700 -0.099 0.000 1.035 101 I N 0.606 121.122 120.570 -0.090 0.000 2.226 101 I HA -0.219 3.952 4.170 0.002 0.000 0.245 101 I C 2.368 178.497 176.117 0.020 0.000 1.100 101 I CA 1.489 62.768 61.300 -0.036 0.000 1.374 101 I CB -0.605 37.452 38.000 0.095 0.000 1.057 101 I HN 0.473 nan 8.210 nan 0.000 0.413 102 E N 1.519 121.727 120.200 0.013 0.000 2.333 102 E HA -0.255 4.096 4.350 0.002 0.000 0.198 102 E C 1.099 177.699 176.600 -0.002 0.000 1.007 102 E CA 1.357 57.765 56.400 0.014 0.000 0.845 102 E CB -0.364 29.339 29.700 0.006 0.000 0.766 102 E HN 0.613 nan 8.360 nan 0.000 0.507 103 E N 0.415 120.604 120.200 -0.018 0.000 2.476 103 E HA 0.148 4.500 4.350 0.002 0.000 0.196 103 E C -0.384 176.201 176.600 -0.026 0.000 1.029 103 E CA -0.217 56.171 56.400 -0.019 0.000 0.896 103 E CB 0.736 30.424 29.700 -0.020 0.000 1.012 103 E HN 0.037 nan 8.360 nan 0.000 0.475 104 S N 0.800 116.477 115.700 -0.037 0.000 2.489 104 S HA 0.294 4.765 4.470 0.002 0.000 0.291 104 S C 0.004 174.609 174.600 0.009 0.000 1.151 104 S CA -0.803 57.359 58.200 -0.063 0.000 1.082 104 S CB 1.609 64.668 63.200 -0.236 0.000 1.019 104 S HN 0.205 nan 8.310 nan 0.000 0.492 105 S N 2.193 117.916 115.700 0.039 0.000 2.693 105 S HA 0.397 4.868 4.470 0.002 0.000 0.276 105 S C 0.532 175.278 174.600 0.243 0.000 1.192 105 S CA -0.455 57.793 58.200 0.081 0.000 0.994 105 S CB 0.042 63.298 63.200 0.094 0.000 1.012 105 S HN 0.576 nan 8.310 nan 0.000 0.550 106 Y N 0.923 121.379 120.300 0.261 0.000 2.165 106 Y HA -0.107 4.445 4.550 0.002 0.000 0.286 106 Y C 2.186 178.242 175.900 0.260 0.000 1.155 106 Y CA 1.688 59.954 58.100 0.276 0.000 1.164 106 Y CB -0.879 37.673 38.460 0.153 0.000 0.978 106 Y HN 0.645 nan 8.280 nan 0.000 0.513 107 D N -0.060 120.552 120.400 0.354 0.000 2.123 107 D HA -0.172 4.469 4.640 0.002 0.000 0.196 107 D C 1.699 178.176 176.300 0.295 0.000 0.992 107 D CA 1.597 55.753 54.000 0.261 0.000 0.833 107 D CB -0.334 40.563 40.800 0.163 0.000 0.954 107 D HN 0.356 nan 8.370 nan 0.000 0.455 108 D N -0.571 119.985 120.400 0.259 0.000 2.097 108 D HA -0.140 4.501 4.640 0.002 0.000 0.195 108 D C 2.130 178.551 176.300 0.201 0.000 0.989 108 D CA 0.639 54.774 54.000 0.225 0.000 0.827 108 D CB -0.558 40.275 40.800 0.055 0.000 0.966 108 D HN 0.385 nan 8.370 nan 0.000 0.456 109 W N 1.585 122.998 121.300 0.188 0.000 2.335 109 W HA -0.140 4.521 4.660 0.002 0.000 0.311 109 W C 2.168 178.796 176.519 0.181 0.000 1.213 109 W CA 0.778 58.220 57.345 0.161 0.000 1.274 109 W CB -0.168 29.402 29.460 0.184 0.000 1.148 109 W HN -0.082 nan 8.180 nan 0.000 0.498 110 D N -1.268 119.411 120.400 0.465 0.000 2.117 110 D HA -0.212 4.429 4.640 0.002 0.000 0.197 110 D C 1.587 178.111 176.300 0.373 0.000 0.987 110 D CA 1.329 55.545 54.000 0.361 0.000 0.829 110 D CB -1.019 39.952 40.800 0.286 0.000 0.961 110 D HN 0.187 nan 8.370 nan 0.000 0.460 111 W N 1.100 122.497 121.300 0.162 0.000 2.379 111 W HA -0.089 4.572 4.660 0.002 0.000 0.307 111 W C 1.867 178.462 176.519 0.128 0.000 1.200 111 W CA 0.715 58.134 57.345 0.124 0.000 1.297 111 W CB -0.701 28.812 29.460 0.089 0.000 1.140 111 W HN -0.096 nan 8.180 nan 0.000 0.507 112 L N 0.247 121.443 121.223 -0.046 0.000 2.109 112 L HA -0.124 4.218 4.340 0.002 0.000 0.207 112 L C 2.582 179.419 176.870 -0.056 0.000 1.086 112 L CA 1.498 56.191 54.840 -0.244 0.000 0.760 112 L CB -1.280 40.647 42.059 -0.220 0.000 0.910 112 L HN -0.024 nan 8.230 nan 0.000 0.437 113 L N -1.258 120.027 121.223 0.103 0.000 2.046 113 L HA -0.155 4.187 4.340 0.002 0.000 0.208 113 L C 2.547 179.508 176.870 0.150 0.000 1.077 113 L CA 1.376 56.283 54.840 0.112 0.000 0.747 113 L CB -1.300 40.880 42.059 0.201 0.000 0.896 113 L HN 0.400 nan 8.230 nan 0.000 0.432 114 G N -0.331 108.645 108.800 0.294 0.000 2.491 114 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 114 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 114 G C 1.556 176.590 174.900 0.225 0.000 1.180 114 G CA 1.182 46.487 45.100 0.342 0.000 0.774 114 G HN 0.196 nan 8.290 nan 0.000 0.562 115 V N 1.254 121.234 119.914 0.110 0.000 2.283 115 V HA -0.114 4.007 4.120 0.002 0.000 0.243 115 V C 2.583 178.709 176.094 0.052 0.000 1.039 115 V CA 1.955 64.299 62.300 0.073 0.000 1.016 115 V CB -0.456 31.351 31.823 -0.027 0.000 0.650 115 V HN 0.293 nan 8.190 nan 0.000 0.449 116 N N -0.375 118.316 118.700 -0.015 0.000 2.290 116 N HA -0.009 4.732 4.740 0.002 0.000 0.179 116 N C 1.436 176.926 175.510 -0.034 0.000 1.016 116 N CA 0.914 53.941 53.050 -0.039 0.000 0.871 116 N CB -0.080 38.344 38.487 -0.106 0.000 0.987 116 N HN 0.366 nan 8.380 nan 0.000 0.431 117 L N -0.078 121.112 121.223 -0.054 0.000 2.347 117 L HA 0.187 4.528 4.340 0.002 0.000 0.196 117 L C 1.898 178.712 176.870 -0.093 0.000 1.072 117 L CA 1.440 56.212 54.840 -0.112 0.000 0.817 117 L CB -0.868 41.070 42.059 -0.202 0.000 1.029 117 L HN 0.105 nan 8.230 nan 0.000 0.478 118 H N -0.111 118.992 119.070 0.054 0.000 2.387 118 H HA -0.011 4.546 4.556 0.002 0.000 0.299 118 H C 1.995 177.367 175.328 0.074 0.000 1.090 118 H CA 1.274 57.357 56.048 0.057 0.000 1.332 118 H CB -0.643 29.163 29.762 0.074 0.000 1.386 118 H HN 0.508 nan 8.280 nan 0.000 0.516 119 G N 0.341 109.276 108.800 0.226 0.000 2.469 119 G HA2 -0.209 3.752 3.960 0.002 0.000 0.220 119 G HA3 -0.209 3.752 3.960 0.002 0.000 0.220 119 G C 1.942 176.958 174.900 0.192 0.000 1.136 119 G CA 1.225 46.487 45.100 0.270 0.000 0.759 119 G HN 0.312 nan 8.290 nan 0.000 0.562 120 V N 0.120 120.093 119.914 0.098 0.000 2.407 120 V HA -0.090 4.032 4.120 0.002 0.000 0.245 120 V C 2.969 179.050 176.094 -0.023 0.000 1.041 120 V CA 1.085 63.411 62.300 0.043 0.000 1.040 120 V CB -0.019 31.817 31.823 0.021 0.000 0.671 120 V HN 0.236 nan 8.190 nan 0.000 0.455 121 V N 1.000 120.908 119.914 -0.010 0.000 2.332 121 V HA -0.268 3.853 4.120 0.002 0.000 0.248 121 V C 2.345 178.377 176.094 -0.103 0.000 1.055 121 V CA 2.300 64.585 62.300 -0.025 0.000 1.038 121 V CB -0.833 31.017 31.823 0.045 0.000 0.651 121 V HN 0.562 nan 8.190 nan 0.000 0.450 122 N N 0.700 119.320 118.700 -0.133 0.000 2.171 122 N HA -0.077 4.664 4.740 0.002 0.000 0.184 122 N C 1.898 176.902 175.510 -0.842 0.000 1.021 122 N CA 1.521 54.373 53.050 -0.330 0.000 0.854 122 N CB -0.870 37.535 38.487 -0.137 0.000 0.994 122 N HN 0.483 nan 8.380 nan 0.000 0.426 123 G N 0.962 109.177 108.800 -0.975 0.000 2.459 123 G HA2 -0.209 3.753 3.960 0.002 0.000 0.217 123 G HA3 -0.209 3.753 3.960 0.002 0.000 0.217 123 G C 1.698 176.402 174.900 -0.326 0.000 1.183 123 G CA 1.020 45.581 45.100 -0.899 0.000 0.776 123 G HN 0.190 nan 8.290 nan 0.000 0.552 124 V N 0.954 120.756 119.914 -0.187 0.000 2.287 124 V HA -0.195 3.927 4.120 0.002 0.000 0.248 124 V C 3.186 179.209 176.094 -0.118 0.000 1.053 124 V CA 2.433 64.676 62.300 -0.095 0.000 1.027 124 V CB -0.897 30.888 31.823 -0.064 0.000 0.646 124 V HN 0.422 nan 8.190 nan 0.000 0.447 125 T N -0.933 113.519 114.554 -0.171 0.000 2.904 125 T HA -0.143 4.208 4.350 0.002 0.000 0.267 125 T C 1.900 176.481 174.700 -0.199 0.000 1.059 125 T CA 1.778 63.788 62.100 -0.152 0.000 1.137 125 T CB -0.275 68.516 68.868 -0.127 0.000 0.879 125 T HN 0.546 nan 8.240 nan 0.000 0.467 126 T N 0.951 115.312 114.554 -0.322 0.000 2.812 126 T HA 0.109 4.460 4.350 0.002 0.000 0.264 126 T C 1.369 175.818 174.700 -0.418 0.000 1.042 126 T CA 0.946 62.792 62.100 -0.423 0.000 1.140 126 T CB -0.244 68.239 68.868 -0.642 0.000 0.870 126 T HN 0.377 nan 8.240 nan 0.000 0.445 127 F N -0.265 119.563 119.950 -0.202 0.000 2.553 127 F HA 0.195 4.723 4.527 0.002 0.000 0.282 127 F C 2.277 178.002 175.800 -0.126 0.000 1.089 127 F CA -0.091 57.816 58.000 -0.156 0.000 1.411 127 F CB 0.069 38.972 39.000 -0.162 0.000 1.125 127 F HN -0.150 nan 8.300 nan 0.000 0.610 128 V N 1.371 121.325 119.914 0.067 0.000 2.343 128 V HA -0.194 3.927 4.120 0.002 0.000 0.247 128 V C -0.790 175.271 176.094 -0.055 0.000 1.051 128 V CA 2.015 64.312 62.300 -0.005 0.000 1.036 128 V CB -1.548 30.259 31.823 -0.027 0.000 0.654 128 V HN 0.140 nan 8.190 nan 0.000 0.451 129 P HA -0.104 nan 4.420 nan 0.000 0.218 129 P C 1.619 178.866 177.300 -0.089 0.000 1.149 129 P CA 1.239 64.283 63.100 -0.094 0.000 0.817 129 P CB -0.084 31.566 31.700 -0.085 0.000 0.785 130 R N -0.866 119.601 120.500 -0.056 0.000 2.070 130 R HA -0.046 4.296 4.340 0.002 0.000 0.233 130 R C 2.424 178.703 176.300 -0.034 0.000 1.137 130 R CA 1.561 57.642 56.100 -0.032 0.000 0.945 130 R CB -0.883 29.425 30.300 0.013 0.000 0.845 130 R HN 0.224 nan 8.270 nan 0.000 0.430 131 M N 0.290 119.877 119.600 -0.021 0.000 2.080 131 M HA -0.183 4.299 4.480 0.002 0.000 0.260 131 M C 2.372 178.599 176.300 -0.121 0.000 1.068 131 M CA 1.575 56.847 55.300 -0.047 0.000 1.109 131 M CB -0.351 32.224 32.600 -0.041 0.000 1.342 131 M HN 0.015 nan 8.290 nan 0.000 0.405 132 V N 0.397 120.188 119.914 -0.204 0.000 2.407 132 V HA -0.248 3.873 4.120 0.002 0.000 0.248 132 V C 2.027 177.946 176.094 -0.291 0.000 1.055 132 V CA 1.885 63.944 62.300 -0.403 0.000 1.049 132 V CB -0.761 30.723 31.823 -0.565 0.000 0.662 132 V HN 0.488 nan 8.190 nan 0.000 0.455 133 E N -0.063 120.032 120.200 -0.176 0.000 2.072 133 E HA -0.205 4.146 4.350 0.002 0.000 0.191 133 E C 2.460 179.013 176.600 -0.079 0.000 0.985 133 E CA 1.142 57.474 56.400 -0.113 0.000 0.801 133 E CB -0.184 29.470 29.700 -0.078 0.000 0.750 133 E HN 0.542 nan 8.360 nan 0.000 0.452 134 R N 0.333 120.794 120.500 -0.065 0.000 2.120 134 R HA -0.092 4.249 4.340 0.002 0.000 0.234 134 R C 2.352 178.630 176.300 -0.037 0.000 1.123 134 R CA 0.847 56.923 56.100 -0.038 0.000 0.975 134 R CB -0.202 30.085 30.300 -0.022 0.000 0.866 134 R HN 0.046 nan 8.270 nan 0.000 0.446 135 V N 1.263 121.142 119.914 -0.058 0.000 2.283 135 V HA -0.215 3.907 4.120 0.002 0.000 0.243 135 V C 1.961 178.052 176.094 -0.006 0.000 1.039 135 V CA 1.643 63.926 62.300 -0.028 0.000 1.016 135 V CB -0.327 31.482 31.823 -0.023 0.000 0.650 135 V HN 0.254 nan 8.190 nan 0.000 0.449 136 K N 0.453 120.834 120.400 -0.032 0.000 2.211 136 K HA -0.124 4.198 4.320 0.002 0.000 0.204 136 K C 1.908 178.509 176.600 0.001 0.000 1.047 136 K CA 1.432 57.720 56.287 0.001 0.000 0.935 136 K CB -0.300 32.185 32.500 -0.024 0.000 0.728 136 K HN 0.493 nan 8.250 nan 0.000 0.452 137 A N 0.134 122.947 122.820 -0.012 0.000 2.251 137 A HA 0.214 4.535 4.320 0.002 0.000 0.209 137 A C 1.432 179.016 177.584 0.000 0.000 1.187 137 A CA 0.670 52.703 52.037 -0.006 0.000 0.823 137 A CB -0.217 18.776 19.000 -0.012 0.000 0.846 137 A HN 0.375 nan 8.150 nan 0.000 0.486 138 G N -0.371 108.431 108.800 0.003 0.000 2.155 138 G HA2 -0.318 3.644 3.960 0.002 0.000 0.257 138 G HA3 -0.318 3.644 3.960 0.002 0.000 0.257 138 G C 0.508 175.409 174.900 0.002 0.000 0.983 138 G CA 0.833 45.937 45.100 0.006 0.000 0.676 138 G HN 0.623 nan 8.290 nan 0.000 0.528 139 E N -0.739 119.460 120.200 -0.001 0.000 2.385 139 E HA 0.137 4.489 4.350 0.002 0.000 0.194 139 E C 1.061 177.660 176.600 -0.002 0.000 1.013 139 E CA 0.557 56.957 56.400 -0.001 0.000 0.866 139 E CB 0.321 30.021 29.700 -0.001 0.000 0.832 139 E HN 0.636 nan 8.360 nan 0.000 0.500 140 Q N 0.963 120.759 119.800 -0.006 0.000 2.331 140 Q HA 0.339 4.680 4.340 0.002 0.000 0.272 140 Q C -1.625 174.371 176.000 -0.007 0.000 1.062 140 Q CA -0.864 54.934 55.803 -0.009 0.000 0.806 140 Q CB 1.583 30.312 28.738 -0.015 0.000 1.312 140 Q HN -0.212 nan 8.270 nan 0.000 0.431 141 K N 1.870 122.264 120.400 -0.010 0.000 2.483 141 K HA 0.654 4.975 4.320 0.002 0.000 0.256 141 K C -0.664 175.925 176.600 -0.019 0.000 0.961 141 K CA 0.726 57.009 56.287 -0.007 0.000 0.873 141 K CB 1.421 33.919 32.500 -0.004 0.000 1.107 141 K HN 0.877 nan 8.250 nan 0.000 0.432 142 G N 1.510 110.302 108.800 -0.014 0.000 2.795 142 G HA2 0.275 4.236 3.960 0.002 0.000 0.664 142 G HA3 0.275 4.236 3.960 0.002 0.000 0.664 142 G C -0.067 174.806 174.900 -0.045 0.000 1.381 142 G CA -0.464 44.621 45.100 -0.026 0.000 0.853 142 G HN 1.244 nan 8.290 nan 0.000 0.545 143 G N -1.450 107.320 108.800 -0.050 0.000 2.352 143 G HA2 0.690 4.651 3.960 0.002 0.000 0.302 143 G HA3 0.690 4.651 3.960 0.002 0.000 0.302 143 G C -1.309 173.594 174.900 0.006 0.000 1.370 143 G CA 0.476 45.542 45.100 -0.057 0.000 0.918 143 G HN 2.067 nan 8.290 nan 0.000 0.610 144 H N -1.998 117.005 119.070 -0.112 0.000 3.012 144 H HA 0.682 5.239 4.556 0.002 0.000 0.367 144 H C -1.176 174.120 175.328 -0.053 0.000 1.211 144 H CA -0.452 55.550 56.048 -0.076 0.000 1.139 144 H CB 2.410 32.128 29.762 -0.075 0.000 1.838 144 H HN 0.531 nan 8.280 nan 0.000 0.550 145 V N 4.442 124.226 119.914 -0.216 0.000 2.444 145 V HA 0.374 4.495 4.120 0.002 0.000 0.294 145 V C -0.743 175.361 176.094 0.016 0.000 1.022 145 V CA -0.735 61.526 62.300 -0.064 0.000 0.850 145 V CB 1.555 33.321 31.823 -0.095 0.000 0.992 145 V HN 0.522 nan 8.190 nan 0.000 0.426 146 V N 4.969 124.957 119.914 0.124 0.000 2.384 146 V HA 0.527 4.649 4.120 0.002 0.000 0.287 146 V C -0.305 175.838 176.094 0.082 0.000 1.020 146 V CA -0.735 61.643 62.300 0.131 0.000 0.850 146 V CB 1.779 33.697 31.823 0.157 0.000 0.987 146 V HN 0.832 nan 8.190 nan 0.000 0.436 147 N N 2.326 121.056 118.700 0.050 0.000 2.392 147 N HA 0.358 5.099 4.740 0.002 0.000 0.283 147 N C -0.242 175.290 175.510 0.036 0.000 1.003 147 N CA -0.402 52.673 53.050 0.041 0.000 0.892 147 N CB 1.972 40.466 38.487 0.011 0.000 1.193 147 N HN 0.574 nan 8.380 nan 0.000 0.487 148 T N 1.579 116.163 114.554 0.049 0.000 2.738 148 T HA 0.388 4.739 4.350 0.002 0.000 0.294 148 T C 0.923 175.634 174.700 0.018 0.000 0.914 148 T CA -0.356 61.773 62.100 0.048 0.000 1.052 148 T CB 0.618 69.527 68.868 0.069 0.000 0.897 148 T HN 0.552 nan 8.240 nan 0.000 0.522 149 A N 3.478 126.298 122.820 0.001 0.000 3.893 149 A HA 0.889 5.210 4.320 0.002 0.000 0.178 149 A C 0.742 178.328 177.584 0.003 0.000 1.767 149 A CA -0.220 51.792 52.037 -0.041 0.000 1.675 149 A CB 0.111 19.066 19.000 -0.075 0.000 1.358 149 A HN 0.781 nan 8.150 nan 0.000 0.477 150 S N -3.652 112.062 115.700 0.025 0.000 2.686 150 S HA 0.297 4.769 4.470 0.002 0.000 0.273 150 S C 0.165 174.830 174.600 0.107 0.000 1.060 150 S CA -0.236 58.015 58.200 0.085 0.000 0.845 150 S CB 0.200 63.483 63.200 0.138 0.000 1.086 150 S HN 0.354 nan 8.310 nan 0.000 0.461 151 M N 1.931 121.581 119.600 0.084 0.000 2.446 151 M HA 0.016 4.497 4.480 0.002 0.000 0.263 151 M C 2.156 178.521 176.300 0.109 0.000 1.066 151 M CA 1.756 57.099 55.300 0.072 0.000 1.087 151 M CB -1.982 30.450 32.600 -0.280 0.000 1.406 151 M HN 0.803 nan 8.290 nan 0.000 0.459 152 A N 0.062 122.958 122.820 0.127 0.000 2.178 152 A HA 0.073 4.394 4.320 0.002 0.000 0.218 152 A C 2.210 179.855 177.584 0.102 0.000 1.157 152 A CA 1.502 53.647 52.037 0.179 0.000 0.689 152 A CB -0.642 18.538 19.000 0.300 0.000 0.787 152 A HN 0.480 nan 8.150 nan 0.000 0.465 153 A N -2.400 120.352 122.820 -0.113 0.000 2.235 153 A HA 0.381 4.702 4.320 0.002 0.000 0.208 153 A C 1.323 178.146 177.584 -1.268 0.000 1.172 153 A CA 0.809 52.457 52.037 -0.648 0.000 0.786 153 A CB -0.400 18.264 19.000 -0.561 0.000 0.804 153 A HN 0.486 nan 8.150 nan 0.000 0.479 154 F N -1.849 117.911 119.950 -0.317 0.000 2.658 154 F HA 0.365 4.893 4.527 0.002 0.000 0.293 154 F C 0.329 176.188 175.800 0.098 0.000 0.986 154 F CA -0.100 57.811 58.000 -0.148 0.000 1.182 154 F CB 0.499 39.452 39.000 -0.077 0.000 0.965 154 F HN -0.124 nan 8.300 nan 0.000 0.659 155 L N 1.381 122.771 121.223 0.279 0.000 2.313 155 L HA 0.673 5.014 4.340 0.002 0.000 0.273 155 L C -0.480 176.526 176.870 0.227 0.000 1.028 155 L CA -0.686 54.276 54.840 0.204 0.000 0.871 155 L CB 1.076 43.184 42.059 0.083 0.000 1.242 155 L HN -0.029 nan 8.230 nan 0.000 0.434 156 A N 2.770 125.738 122.820 0.247 0.000 2.267 156 A HA 0.850 5.171 4.320 0.002 0.000 0.315 156 A C 0.093 177.726 177.584 0.082 0.000 1.297 156 A CA -0.246 51.893 52.037 0.170 0.000 0.865 156 A CB 1.038 20.095 19.000 0.096 0.000 1.165 156 A HN 0.695 nan 8.150 nan 0.000 0.513 157 A N 1.987 124.843 122.820 0.061 0.000 2.580 157 A HA 0.748 5.069 4.320 0.002 0.000 0.275 157 A C 1.521 179.091 177.584 -0.022 0.000 1.321 157 A CA 0.112 52.166 52.037 0.029 0.000 0.924 157 A CB -0.402 18.626 19.000 0.048 0.000 1.512 157 A HN 1.409 nan 8.150 nan 0.000 0.492 158 G N -0.660 108.118 108.800 -0.037 0.000 2.459 158 G HA2 0.124 4.085 3.960 0.002 0.000 0.217 158 G HA3 0.124 4.085 3.960 0.002 0.000 0.217 158 G C 0.650 175.447 174.900 -0.171 0.000 1.183 158 G CA 1.564 46.618 45.100 -0.078 0.000 0.776 158 G HN 0.709 nan 8.290 nan 0.000 0.552 159 S N 0.694 116.217 115.700 -0.295 0.000 2.566 159 S HA 0.567 5.038 4.470 0.002 0.000 0.298 159 S C -2.884 171.384 174.600 -0.554 0.000 1.083 159 S CA -0.946 56.878 58.200 -0.627 0.000 0.978 159 S CB 2.643 65.068 63.200 -1.291 0.000 1.073 159 S HN 0.104 nan 8.310 nan 0.000 0.491 160 P HA 0.266 nan 4.420 nan 0.000 0.288 160 P C 0.742 177.939 177.300 -0.172 0.000 1.363 160 P CA -0.306 62.560 63.100 -0.391 0.000 0.837 160 P CB 0.695 32.252 31.700 -0.238 0.000 0.981 161 G N 3.536 112.202 108.800 -0.223 0.000 2.433 161 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 161 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 161 G C 1.292 176.076 174.900 -0.194 0.000 1.186 161 G CA 0.313 45.314 45.100 -0.166 0.000 0.779 161 G HN 0.421 nan 8.290 nan 0.000 0.543 162 I N -0.760 119.577 120.570 -0.389 0.000 2.179 162 I HA -0.162 4.010 4.170 0.002 0.000 0.242 162 I C 2.452 178.448 176.117 -0.202 0.000 1.088 162 I CA 1.233 62.179 61.300 -0.589 0.000 1.357 162 I CB -0.396 37.036 38.000 -0.947 0.000 1.051 162 I HN 0.206 nan 8.210 nan 0.000 0.409 163 Y N 2.564 122.722 120.300 -0.236 0.000 2.069 163 Y HA -0.367 4.184 4.550 0.002 0.000 0.278 163 Y C 2.461 178.336 175.900 -0.042 0.000 1.175 163 Y CA 2.066 60.089 58.100 -0.129 0.000 1.134 163 Y CB -0.395 37.999 38.460 -0.110 0.000 0.965 163 Y HN 0.214 nan 8.280 nan 0.000 0.498 164 N N -0.671 118.074 118.700 0.075 0.000 2.166 164 N HA -0.155 4.586 4.740 0.002 0.000 0.186 164 N C 1.768 177.322 175.510 0.073 0.000 1.019 164 N CA 1.931 55.037 53.050 0.094 0.000 0.856 164 N CB -0.865 37.679 38.487 0.095 0.000 0.993 164 N HN 0.414 nan 8.380 nan 0.000 0.426 165 T N 0.264 114.825 114.554 0.012 0.000 2.684 165 T HA -0.150 4.202 4.350 0.002 0.000 0.267 165 T C 2.129 176.869 174.700 0.066 0.000 1.036 165 T CA 2.128 64.264 62.100 0.060 0.000 1.148 165 T CB -0.700 68.296 68.868 0.213 0.000 0.863 165 T HN 0.566 nan 8.240 nan 0.000 0.436 166 T N 0.422 114.967 114.554 -0.015 0.000 2.867 166 T HA -0.004 4.347 4.350 0.002 0.000 0.268 166 T C 1.891 176.520 174.700 -0.118 0.000 1.057 166 T CA 0.620 62.681 62.100 -0.065 0.000 1.136 166 T CB -0.119 68.676 68.868 -0.122 0.000 0.874 166 T HN 0.126 nan 8.240 nan 0.000 0.466 167 K N 0.430 120.716 120.400 -0.190 0.000 2.116 167 K HA 0.185 4.506 4.320 0.002 0.000 0.203 167 K C 1.846 178.390 176.600 -0.094 0.000 1.052 167 K CA 0.615 56.781 56.287 -0.201 0.000 0.952 167 K CB -0.792 31.509 32.500 -0.331 0.000 0.729 167 K HN 0.407 nan 8.250 nan 0.000 0.446 168 F N 1.650 121.506 119.950 -0.156 0.000 2.134 168 F HA -0.184 4.345 4.527 0.002 0.000 0.299 168 F C 2.420 178.157 175.800 -0.104 0.000 1.097 168 F CA 1.382 59.301 58.000 -0.134 0.000 1.264 168 F CB -0.627 38.321 39.000 -0.087 0.000 1.001 168 F HN 0.018 nan 8.300 nan 0.000 0.479 169 A N -0.340 122.542 122.820 0.103 0.000 1.877 169 A HA -0.153 4.168 4.320 0.002 0.000 0.216 169 A C 2.364 179.937 177.584 -0.018 0.000 1.186 169 A CA 1.965 54.021 52.037 0.033 0.000 0.620 169 A CB -1.281 17.724 19.000 0.009 0.000 0.822 169 A HN 0.171 nan 8.150 nan 0.000 0.443 170 V N 0.164 120.049 119.914 -0.048 0.000 2.392 170 V HA -0.278 3.843 4.120 0.002 0.000 0.249 170 V C 2.660 178.713 176.094 -0.068 0.000 1.059 170 V CA 2.344 64.608 62.300 -0.059 0.000 1.051 170 V CB -0.847 30.934 31.823 -0.071 0.000 0.658 170 V HN 0.680 nan 8.190 nan 0.000 0.455 171 R N 0.251 120.686 120.500 -0.108 0.000 2.073 171 R HA -0.136 4.206 4.340 0.002 0.000 0.234 171 R C 2.364 178.626 176.300 -0.063 0.000 1.134 171 R CA 1.871 57.895 56.100 -0.127 0.000 0.952 171 R CB -0.760 29.359 30.300 -0.301 0.000 0.850 171 R HN 0.521 nan 8.270 nan 0.000 0.433 172 G N 1.344 110.121 108.800 -0.038 0.000 2.418 172 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 172 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 172 G C 1.470 176.376 174.900 0.011 0.000 1.158 172 G CA 0.633 45.739 45.100 0.009 0.000 0.771 172 G HN 0.339 nan 8.290 nan 0.000 0.545 173 L N 0.661 121.880 121.223 -0.006 0.000 1.989 173 L HA -0.113 4.228 4.340 0.002 0.000 0.211 173 L C 3.007 179.870 176.870 -0.011 0.000 1.071 173 L CA 1.959 56.795 54.840 -0.008 0.000 0.749 173 L CB -0.238 41.809 42.059 -0.019 0.000 0.890 173 L HN 0.218 nan 8.230 nan 0.000 0.431 174 S N -0.434 115.247 115.700 -0.031 0.000 2.383 174 S HA -0.187 4.284 4.470 0.002 0.000 0.227 174 S C 1.682 176.243 174.600 -0.065 0.000 1.026 174 S CA 1.478 59.647 58.200 -0.052 0.000 0.981 174 S CB -0.259 62.895 63.200 -0.075 0.000 0.818 174 S HN 0.507 nan 8.310 nan 0.000 0.472 175 E N 1.145 121.317 120.200 -0.047 0.000 2.047 175 E HA -0.059 4.292 4.350 0.002 0.000 0.191 175 E C 2.304 178.954 176.600 0.083 0.000 0.987 175 E CA 1.209 57.589 56.400 -0.033 0.000 0.799 175 E CB -0.158 29.608 29.700 0.110 0.000 0.752 175 E HN 0.338 nan 8.360 nan 0.000 0.449 176 S N 1.300 117.069 115.700 0.115 0.000 2.359 176 S HA -0.173 4.298 4.470 0.002 0.000 0.224 176 S C 1.981 176.645 174.600 0.107 0.000 1.035 176 S CA 0.872 59.160 58.200 0.147 0.000 1.018 176 S CB -0.278 62.967 63.200 0.076 0.000 0.876 176 S HN 0.120 nan 8.310 nan 0.000 0.448 177 L N 1.366 122.612 121.223 0.038 0.000 2.046 177 L HA -0.114 4.227 4.340 0.002 0.000 0.208 177 L C 2.138 178.988 176.870 -0.033 0.000 1.077 177 L CA 2.074 56.918 54.840 0.006 0.000 0.747 177 L CB -0.858 41.189 42.059 -0.020 0.000 0.896 177 L HN 0.399 nan 8.230 nan 0.000 0.432 178 H N -1.845 117.107 119.070 -0.197 0.000 2.289 178 H HA -0.286 4.271 4.556 0.002 0.000 0.294 178 H C 1.964 177.101 175.328 -0.318 0.000 1.095 178 H CA 2.765 58.614 56.048 -0.332 0.000 1.256 178 H CB -0.277 29.168 29.762 -0.529 0.000 1.359 178 H HN 0.439 nan 8.280 nan 0.000 0.487 179 Y N 0.079 120.462 120.300 0.138 0.000 2.242 179 Y HA -0.166 4.385 4.550 0.002 0.000 0.291 179 Y C 3.131 179.028 175.900 -0.005 0.000 1.137 179 Y CA 1.197 59.348 58.100 0.085 0.000 1.181 179 Y CB -0.672 37.898 38.460 0.182 0.000 0.989 179 Y HN 0.410 nan 8.280 nan 0.000 0.527 180 S N -0.451 115.320 115.700 0.118 0.000 2.428 180 S HA -0.073 4.398 4.470 0.002 0.000 0.230 180 S C 1.650 176.255 174.600 0.008 0.000 1.014 180 S CA 0.872 59.109 58.200 0.061 0.000 0.957 180 S CB -0.720 62.525 63.200 0.075 0.000 0.784 180 S HN 0.469 nan 8.310 nan 0.000 0.499 181 L N 0.639 121.853 121.223 -0.014 0.000 2.567 181 L HA 0.287 4.628 4.340 0.002 0.000 0.225 181 L C 2.057 178.873 176.870 -0.090 0.000 1.119 181 L CA 0.022 54.872 54.840 0.018 0.000 0.871 181 L CB -0.436 41.625 42.059 0.004 0.000 1.036 181 L HN 0.283 nan 8.230 nan 0.000 0.459 182 L N 0.880 122.006 121.223 -0.161 0.000 2.013 182 L HA -0.286 4.055 4.340 0.002 0.000 0.212 182 L C 2.753 179.528 176.870 -0.159 0.000 1.073 182 L CA 1.979 56.721 54.840 -0.163 0.000 0.753 182 L CB -0.585 41.407 42.059 -0.112 0.000 0.890 182 L HN 0.413 nan 8.230 nan 0.000 0.432 183 K N -0.453 119.794 120.400 -0.255 0.000 2.152 183 K HA -0.227 4.094 4.320 0.002 0.000 0.206 183 K C 1.471 177.853 176.600 -0.364 0.000 1.048 183 K CA 1.854 57.927 56.287 -0.357 0.000 0.933 183 K CB -0.501 31.694 32.500 -0.510 0.000 0.721 183 K HN 0.282 nan 8.250 nan 0.000 0.447 184 Y N 1.588 121.863 120.300 -0.042 0.000 2.466 184 Y HA 0.184 4.735 4.550 0.002 0.000 0.272 184 Y C -0.341 175.529 175.900 -0.050 0.000 1.169 184 Y CA -0.308 57.767 58.100 -0.041 0.000 1.285 184 Y CB -0.180 38.255 38.460 -0.043 0.000 1.078 184 Y HN 0.159 nan 8.280 nan 0.000 0.523 185 E N 0.045 120.263 120.200 0.029 0.000 2.403 185 E HA -0.251 4.100 4.350 0.002 0.000 0.241 185 E C -0.623 175.975 176.600 -0.002 0.000 1.201 185 E CA 0.418 56.817 56.400 -0.002 0.000 0.721 185 E CB -2.007 27.695 29.700 0.004 0.000 1.245 185 E HN 0.471 nan 8.360 nan 0.000 0.392 186 I N 0.878 121.444 120.570 -0.006 0.000 2.315 186 I HA 0.281 4.453 4.170 0.002 0.000 0.291 186 I C 1.268 177.291 176.117 -0.156 0.000 1.006 186 I CA -0.343 60.925 61.300 -0.053 0.000 1.265 186 I CB 1.362 39.343 38.000 -0.033 0.000 1.387 186 I HN 0.081 nan 8.210 nan 0.000 0.475 187 G N 5.338 114.021 108.800 -0.196 0.000 2.476 187 G HA2 0.545 4.506 3.960 0.002 0.000 0.269 187 G HA3 0.545 4.506 3.960 0.002 0.000 0.269 187 G C -0.711 173.667 174.900 -0.870 0.000 1.195 187 G CA -0.225 44.632 45.100 -0.404 0.000 0.843 187 G HN 0.388 nan 8.290 nan 0.000 0.545 188 V N 0.591 120.172 119.914 -0.555 0.000 2.668 188 V HA 0.569 4.690 4.120 0.002 0.000 0.304 188 V C -0.268 175.799 176.094 -0.045 0.000 1.071 188 V CA -0.749 61.344 62.300 -0.345 0.000 0.894 188 V CB 1.876 33.608 31.823 -0.152 0.000 1.008 188 V HN 0.807 nan 8.190 nan 0.000 0.425 189 S N 2.495 118.194 115.700 -0.000 0.000 2.542 189 S HA 0.703 5.175 4.470 0.002 0.000 0.293 189 S C -0.876 173.713 174.600 -0.018 0.000 1.089 189 S CA -0.597 57.634 58.200 0.051 0.000 0.961 189 S CB 2.241 65.572 63.200 0.217 0.000 1.062 189 S HN 0.680 nan 8.310 nan 0.000 0.483 190 V N 4.243 124.105 119.914 -0.086 0.000 2.378 190 V HA 0.569 4.690 4.120 0.002 0.000 0.288 190 V C -0.948 175.125 176.094 -0.035 0.000 1.016 190 V CA -0.853 61.415 62.300 -0.053 0.000 0.840 190 V CB 1.153 32.935 31.823 -0.068 0.000 0.994 190 V HN 0.758 nan 8.190 nan 0.000 0.431 191 L N 8.226 129.453 121.223 0.006 0.000 2.313 191 L HA 0.503 4.844 4.340 0.002 0.000 0.282 191 L C -0.140 176.757 176.870 0.045 0.000 1.092 191 L CA 0.432 55.289 54.840 0.027 0.000 0.831 191 L CB 0.544 42.638 42.059 0.059 0.000 1.159 191 L HN 0.784 nan 8.230 nan 0.000 0.442 192 C N 7.324 126.658 119.300 0.057 0.000 3.075 192 C HA 0.396 4.857 4.460 0.002 0.000 0.262 192 C C -2.198 172.885 174.990 0.155 0.000 1.371 192 C CA -1.231 57.862 59.018 0.125 0.000 1.594 192 C CB -0.345 27.522 27.740 0.211 0.000 1.849 192 C HN 0.674 nan 8.230 nan 0.000 0.475 193 P HA 0.277 nan 4.420 nan 0.000 0.272 193 P C 0.523 177.678 177.300 -0.240 0.000 1.230 193 P CA 0.693 63.794 63.100 0.001 0.000 0.788 193 P CB 1.008 32.761 31.700 0.089 0.000 0.949 194 G N 1.254 109.530 108.800 -0.873 0.000 2.783 194 G HA2 0.275 4.237 3.960 0.002 0.000 0.182 194 G HA3 0.275 4.237 3.960 0.002 0.000 0.182 194 G C -0.239 174.456 174.900 -0.340 0.000 1.516 194 G CA -0.793 44.017 45.100 -0.483 0.000 1.079 194 G HN 0.457 nan 8.290 nan 0.000 0.573 195 L N 0.841 122.056 121.223 -0.013 0.000 2.534 195 L HA 0.178 4.519 4.340 0.002 0.000 0.271 195 L C -0.212 176.835 176.870 0.295 0.000 1.178 195 L CA -0.204 54.735 54.840 0.165 0.000 0.907 195 L CB 0.823 43.025 42.059 0.238 0.000 1.164 195 L HN -0.025 nan 8.230 nan 0.000 0.482 196 V N 4.958 124.981 119.914 0.181 0.000 2.532 196 V HA 0.240 4.361 4.120 0.002 0.000 0.295 196 V C 0.523 176.677 176.094 0.101 0.000 1.041 196 V CA -0.891 61.513 62.300 0.172 0.000 0.926 196 V CB 1.695 33.597 31.823 0.132 0.000 0.992 196 V HN 0.701 nan 8.190 nan 0.000 0.457 228 G N -0.679 108.132 108.800 0.019 0.000 2.143 228 G HA2 -0.194 3.767 3.960 0.002 0.000 0.249 228 G HA3 -0.194 3.767 3.960 0.002 0.000 0.249 228 G C 1.105 175.654 174.900 -0.584 0.000 0.981 228 G CA 0.793 45.765 45.100 -0.213 0.000 0.665 228 G HN 1.091 nan 8.290 nan 0.000 0.528 229 V N 2.036 121.697 119.914 -0.421 0.000 2.255 229 V HA -0.264 3.857 4.120 0.002 0.000 0.247 229 V C 2.700 178.285 176.094 -0.848 0.000 1.051 229 V CA 2.690 64.533 62.300 -0.761 0.000 1.018 229 V CB -0.697 31.027 31.823 -0.166 0.000 0.641 229 V HN 0.853 nan 8.190 nan 0.000 0.445 230 H N 0.324 119.139 119.070 -0.424 0.000 2.539 230 H HA -0.117 4.440 4.556 0.002 0.000 0.292 230 H C 1.622 176.781 175.328 -0.281 0.000 1.069 230 H CA 1.517 57.396 56.048 -0.282 0.000 1.244 230 H CB -0.256 29.407 29.762 -0.164 0.000 1.365 230 H HN 0.543 nan 8.280 nan 0.000 0.575 231 E N 0.836 120.587 120.200 -0.748 0.000 2.251 231 E HA 0.021 4.372 4.350 0.002 0.000 0.194 231 E C 1.192 177.646 176.600 -0.243 0.000 0.964 231 E CA 0.294 56.408 56.400 -0.476 0.000 0.868 231 E CB -0.085 29.337 29.700 -0.464 0.000 0.828 231 E HN 0.683 nan 8.360 nan 0.000 0.481 232 F N 0.070 119.972 119.950 -0.079 0.000 2.647 232 F HA 0.523 5.051 4.527 0.002 0.000 0.300 232 F C 0.973 176.776 175.800 0.005 0.000 1.106 232 F CA -0.847 57.131 58.000 -0.036 0.000 1.313 232 F CB -0.112 38.866 39.000 -0.037 0.000 1.007 232 F HN -0.263 nan 8.300 nan 0.000 0.536 233 G N 1.533 110.389 108.800 0.092 0.000 2.636 233 G HA2 0.213 4.174 3.960 0.002 0.000 0.246 233 G HA3 0.213 4.174 3.960 0.002 0.000 0.246 233 G C -0.417 174.568 174.900 0.141 0.000 1.216 233 G CA -0.745 44.453 45.100 0.163 0.000 0.854 233 G HN 0.388 nan 8.290 nan 0.000 0.572 234 M N 0.778 120.479 119.600 0.167 0.000 2.245 234 M HA 0.121 4.602 4.480 0.002 0.000 0.344 234 M C 0.278 176.611 176.300 0.056 0.000 1.170 234 M CA -0.147 55.179 55.300 0.044 0.000 1.135 234 M CB 0.471 32.996 32.600 -0.124 0.000 1.574 234 M HN 0.379 nan 8.290 nan 0.000 0.452 235 E N 5.532 125.746 120.200 0.023 0.000 2.376 235 E HA 0.073 4.425 4.350 0.002 0.000 0.266 235 E C -1.950 174.669 176.600 0.032 0.000 1.009 235 E CA -1.377 55.039 56.400 0.026 0.000 0.902 235 E CB 0.701 30.408 29.700 0.011 0.000 0.972 235 E HN 0.516 nan 8.360 nan 0.000 0.439 236 P HA -0.177 nan 4.420 nan 0.000 0.217 236 P C 0.652 177.970 177.300 0.030 0.000 1.151 236 P CA 1.191 64.317 63.100 0.045 0.000 0.849 236 P CB 0.351 32.076 31.700 0.041 0.000 0.787 237 D N -1.229 119.181 120.400 0.017 0.000 2.178 237 D HA -0.081 4.560 4.640 0.002 0.000 0.202 237 D C 1.961 178.261 176.300 -0.000 0.000 0.974 237 D CA 0.922 54.926 54.000 0.006 0.000 0.841 237 D CB -0.431 40.369 40.800 0.001 0.000 0.953 237 D HN 0.026 nan 8.370 nan 0.000 0.478 238 V N 1.321 121.234 119.914 -0.001 0.000 2.379 238 V HA -0.177 3.945 4.120 0.002 0.000 0.245 238 V C 2.545 178.637 176.094 -0.004 0.000 1.044 238 V CA 0.894 63.187 62.300 -0.011 0.000 1.036 238 V CB -0.280 31.528 31.823 -0.024 0.000 0.664 238 V HN 0.163 nan 8.190 nan 0.000 0.453 239 I N 0.970 121.549 120.570 0.014 0.000 2.163 239 I HA -0.201 3.970 4.170 0.002 0.000 0.243 239 I C 2.670 178.809 176.117 0.036 0.000 1.085 239 I CA 1.830 63.156 61.300 0.042 0.000 1.347 239 I CB -1.129 36.923 38.000 0.088 0.000 1.044 239 I HN 0.414 nan 8.210 nan 0.000 0.408 240 G N 0.725 109.542 108.800 0.027 0.000 2.476 240 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 240 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 240 G C 1.872 176.769 174.900 -0.005 0.000 1.164 240 G CA 1.046 46.156 45.100 0.016 0.000 0.768 240 G HN 0.515 nan 8.290 nan 0.000 0.560 241 A N 0.704 123.515 122.820 -0.016 0.000 1.908 241 A HA -0.050 4.271 4.320 0.002 0.000 0.218 241 A C 2.465 180.033 177.584 -0.027 0.000 1.181 241 A CA 1.780 53.796 52.037 -0.035 0.000 0.627 241 A CB -0.407 18.573 19.000 -0.034 0.000 0.818 241 A HN 0.389 nan 8.150 nan 0.000 0.445 242 R N -0.777 119.719 120.500 -0.006 0.000 2.115 242 R HA -0.047 4.294 4.340 0.002 0.000 0.230 242 R C 1.999 178.306 176.300 0.012 0.000 1.111 242 R CA 1.269 57.374 56.100 0.007 0.000 0.976 242 R CB -0.489 29.825 30.300 0.024 0.000 0.870 242 R HN 0.404 nan 8.270 nan 0.000 0.445 243 V N 1.259 121.183 119.914 0.017 0.000 2.295 243 V HA -0.240 3.881 4.120 0.002 0.000 0.246 243 V C 2.194 178.286 176.094 -0.002 0.000 1.049 243 V CA 1.715 64.027 62.300 0.020 0.000 1.024 243 V CB -0.355 31.491 31.823 0.039 0.000 0.648 243 V HN 0.213 nan 8.190 nan 0.000 0.447 244 I N -0.069 120.488 120.570 -0.022 0.000 2.163 244 I HA -0.243 3.928 4.170 0.002 0.000 0.243 244 I C 2.725 178.812 176.117 -0.050 0.000 1.085 244 I CA 1.831 63.096 61.300 -0.058 0.000 1.347 244 I CB -0.426 37.469 38.000 -0.174 0.000 1.044 244 I HN 0.348 nan 8.210 nan 0.000 0.408 245 E N 1.297 121.468 120.200 -0.049 0.000 2.058 245 E HA -0.271 4.080 4.350 0.002 0.000 0.194 245 E C 2.241 178.839 176.600 -0.004 0.000 0.997 245 E CA 1.801 58.185 56.400 -0.026 0.000 0.801 245 E CB -0.114 29.573 29.700 -0.021 0.000 0.746 245 E HN 0.476 nan 8.360 nan 0.000 0.450 246 A N 0.954 123.773 122.820 -0.001 0.000 1.902 246 A HA -0.167 4.154 4.320 0.002 0.000 0.217 246 A C 2.407 179.978 177.584 -0.022 0.000 1.181 246 A CA 1.899 53.941 52.037 0.007 0.000 0.623 246 A CB -0.571 18.440 19.000 0.018 0.000 0.818 246 A HN 0.318 nan 8.150 nan 0.000 0.443 247 M N -0.513 119.023 119.600 -0.108 0.000 2.108 247 M HA -0.201 4.280 4.480 0.002 0.000 0.261 247 M C 2.067 178.259 176.300 -0.181 0.000 1.066 247 M CA 1.858 56.914 55.300 -0.406 0.000 1.107 247 M CB -0.423 31.909 32.600 -0.446 0.000 1.356 247 M HN 0.304 nan 8.290 nan 0.000 0.406 248 K N 0.250 120.653 120.400 0.005 0.000 2.152 248 K HA -0.106 4.215 4.320 0.002 0.000 0.206 248 K C 1.810 178.440 176.600 0.051 0.000 1.048 248 K CA 1.430 57.759 56.287 0.071 0.000 0.933 248 K CB -0.246 32.307 32.500 0.088 0.000 0.721 248 K HN 0.338 nan 8.250 nan 0.000 0.447 249 A N 1.294 124.139 122.820 0.042 0.000 2.251 249 A HA -0.041 4.281 4.320 0.002 0.000 0.209 249 A C 0.595 178.233 177.584 0.091 0.000 1.187 249 A CA 0.079 52.150 52.037 0.057 0.000 0.823 249 A CB -0.296 18.733 19.000 0.049 0.000 0.846 249 A HN 0.429 nan 8.150 nan 0.000 0.486 250 N N -0.214 118.565 118.700 0.132 0.000 2.708 250 N HA -0.213 4.528 4.740 0.002 0.000 0.251 250 N C -0.037 175.600 175.510 0.212 0.000 1.017 250 N CA 0.857 54.055 53.050 0.246 0.000 0.742 250 N CB -1.432 37.170 38.487 0.193 0.000 0.943 250 N HN 0.668 nan 8.380 nan 0.000 0.539 251 R N 0.582 121.157 120.500 0.124 0.000 2.370 251 R HA 0.056 4.398 4.340 0.002 0.000 0.309 251 R C 1.605 177.877 176.300 -0.047 0.000 1.059 251 R CA -0.491 55.636 56.100 0.044 0.000 0.981 251 R CB 0.251 30.573 30.300 0.036 0.000 0.972 251 R HN 0.309 nan 8.270 nan 0.000 0.437 252 L N 4.243 125.316 121.223 -0.250 0.000 1.970 252 L HA -0.121 4.220 4.340 0.002 0.000 0.212 252 L C 0.013 176.572 176.870 -0.518 0.000 1.071 252 L CA 1.924 56.406 54.840 -0.596 0.000 0.751 252 L CB -0.450 41.040 42.059 -0.948 0.000 0.889 252 L HN 0.678 nan 8.230 nan 0.000 0.432 253 H N -0.275 118.670 119.070 -0.207 0.000 2.556 253 H HA 0.456 5.013 4.556 0.002 0.000 0.310 253 H C -0.452 174.613 175.328 -0.438 0.000 1.057 253 H CA -0.452 55.371 56.048 -0.374 0.000 1.264 253 H CB 0.535 29.996 29.762 -0.502 0.000 1.404 253 H HN 0.115 nan 8.280 nan 0.000 0.462 254 I N 4.486 124.898 120.570 -0.264 0.000 2.287 254 I HA 0.079 4.250 4.170 0.002 0.000 0.290 254 I C -0.573 175.441 176.117 -0.171 0.000 1.069 254 I CA -0.369 60.844 61.300 -0.144 0.000 1.237 254 I CB 0.044 38.031 38.000 -0.022 0.000 1.418 254 I HN 0.454 nan 8.210 nan 0.000 0.481 255 F N 4.517 124.540 119.950 0.122 0.000 2.451 255 F HA 0.104 4.632 4.527 0.002 0.000 0.356 255 F C 1.888 177.771 175.800 0.138 0.000 1.178 255 F CA -0.515 57.554 58.000 0.117 0.000 1.210 255 F CB 0.384 39.418 39.000 0.057 0.000 1.504 255 F HN 0.534 nan 8.300 nan 0.000 0.598 256 S N 0.079 115.971 115.700 0.319 0.000 2.419 256 S HA -0.174 4.297 4.470 0.002 0.000 0.235 256 S C 0.354 175.091 174.600 0.229 0.000 1.019 256 S CA 0.892 59.248 58.200 0.259 0.000 0.982 256 S CB -0.656 62.710 63.200 0.277 0.000 0.789 256 S HN 0.486 nan 8.310 nan 0.000 0.490 257 H N 1.961 121.140 119.070 0.182 0.000 2.504 257 H HA 0.419 4.976 4.556 0.002 0.000 0.322 257 H C -1.883 173.501 175.328 0.094 0.000 1.055 257 H CA -1.977 54.153 56.048 0.135 0.000 1.231 257 H CB 1.372 31.246 29.762 0.187 0.000 1.417 257 H HN 0.109 nan 8.280 nan 0.000 0.472 258 P HA -0.049 nan 4.420 nan 0.000 0.241 258 P C 0.169 177.438 177.300 -0.051 0.000 1.191 258 P CA 0.375 63.487 63.100 0.020 0.000 0.771 258 P CB 0.579 32.272 31.700 -0.010 0.000 0.929 259 D N 0.652 121.005 120.400 -0.078 0.000 2.157 259 D HA -0.213 4.428 4.640 0.002 0.000 0.191 259 D C 1.198 177.264 176.300 -0.391 0.000 1.004 259 D CA 1.665 55.491 54.000 -0.291 0.000 0.854 259 D CB -1.222 39.278 40.800 -0.500 0.000 0.936 259 D HN 0.469 nan 8.370 nan 0.000 0.446 260 H N -0.758 118.261 119.070 -0.086 0.000 2.539 260 H HA 0.222 4.779 4.556 0.002 0.000 0.269 260 H C 1.609 176.785 175.328 -0.252 0.000 0.980 260 H CA 0.040 55.995 56.048 -0.155 0.000 1.152 260 H CB 0.350 30.016 29.762 -0.160 0.000 1.407 260 H HN 0.039 nan 8.280 nan 0.000 0.564 261 K N 1.170 121.461 120.400 -0.182 0.000 2.020 261 K HA -0.249 4.072 4.320 0.002 0.000 0.212 261 K C 1.522 177.993 176.600 -0.214 0.000 1.050 261 K CA 1.781 57.918 56.287 -0.250 0.000 0.929 261 K CB 0.195 32.581 32.500 -0.189 0.000 0.714 261 K HN 0.125 nan 8.250 nan 0.000 0.443 262 E N 0.603 120.714 120.200 -0.148 0.000 2.072 262 E HA -0.178 4.173 4.350 0.002 0.000 0.191 262 E C 1.776 178.304 176.600 -0.120 0.000 0.985 262 E CA 1.345 57.675 56.400 -0.116 0.000 0.801 262 E CB -0.019 29.630 29.700 -0.085 0.000 0.750 262 E HN 0.390 nan 8.360 nan 0.000 0.452 263 E N -0.281 119.852 120.200 -0.112 0.000 2.051 263 E HA -0.207 4.144 4.350 0.002 0.000 0.192 263 E C 2.017 178.511 176.600 -0.177 0.000 0.991 263 E CA 1.015 57.359 56.400 -0.094 0.000 0.799 263 E CB -0.139 29.542 29.700 -0.031 0.000 0.748 263 E HN 0.174 nan 8.360 nan 0.000 0.449 264 L N 1.316 122.361 121.223 -0.296 0.000 2.046 264 L HA -0.159 4.183 4.340 0.002 0.000 0.208 264 L C 2.523 179.009 176.870 -0.640 0.000 1.077 264 L CA 1.828 56.324 54.840 -0.573 0.000 0.747 264 L CB -0.591 40.989 42.059 -0.798 0.000 0.896 264 L HN 0.034 nan 8.230 nan 0.000 0.432 265 R N -0.024 120.247 120.500 -0.382 0.000 2.103 265 R HA -0.238 4.103 4.340 0.002 0.000 0.242 265 R C 2.231 178.491 176.300 -0.068 0.000 1.142 265 R CA 1.859 57.855 56.100 -0.174 0.000 0.960 265 R CB -0.633 29.613 30.300 -0.090 0.000 0.858 265 R HN 0.479 nan 8.270 nan 0.000 0.439 266 E N -0.419 119.733 120.200 -0.081 0.000 2.077 266 E HA -0.096 4.255 4.350 0.002 0.000 0.193 266 E C 1.888 178.493 176.600 0.008 0.000 0.989 266 E CA 1.597 57.984 56.400 -0.022 0.000 0.800 266 E CB -0.307 29.376 29.700 -0.028 0.000 0.746 266 E HN 0.189 nan 8.360 nan 0.000 0.452 267 V N 0.516 120.404 119.914 -0.044 0.000 2.343 267 V HA -0.229 3.892 4.120 0.002 0.000 0.247 267 V C 2.111 178.311 176.094 0.177 0.000 1.051 267 V CA 1.741 64.057 62.300 0.026 0.000 1.036 267 V CB -0.639 31.166 31.823 -0.030 0.000 0.654 267 V HN 0.235 nan 8.190 nan 0.000 0.451 268 F N 0.633 120.610 119.950 0.046 0.000 2.134 268 F HA -0.124 4.404 4.527 0.002 0.000 0.299 268 F C 2.357 178.191 175.800 0.056 0.000 1.097 268 F CA 1.201 59.235 58.000 0.057 0.000 1.264 268 F CB -1.174 37.844 39.000 0.030 0.000 1.001 268 F HN 0.251 nan 8.300 nan 0.000 0.479 269 D N 0.179 120.715 120.400 0.226 0.000 2.123 269 D HA -0.162 4.479 4.640 0.002 0.000 0.196 269 D C 2.174 178.547 176.300 0.123 0.000 0.992 269 D CA 1.296 55.378 54.000 0.137 0.000 0.833 269 D CB -0.373 40.478 40.800 0.086 0.000 0.954 269 D HN 0.373 nan 8.370 nan 0.000 0.455 270 E N 0.200 120.472 120.200 0.119 0.000 2.058 270 E HA -0.144 4.208 4.350 0.002 0.000 0.194 270 E C 2.389 179.066 176.600 0.127 0.000 0.997 270 E CA 0.568 57.031 56.400 0.105 0.000 0.801 270 E CB -0.093 29.662 29.700 0.091 0.000 0.746 270 E HN 0.319 nan 8.360 nan 0.000 0.450 271 I N 1.133 121.805 120.570 0.170 0.000 2.163 271 I HA -0.283 3.888 4.170 0.002 0.000 0.243 271 I C 2.269 178.511 176.117 0.207 0.000 1.085 271 I CA 0.771 62.179 61.300 0.180 0.000 1.347 271 I CB -0.287 37.845 38.000 0.220 0.000 1.044 271 I HN 0.160 nan 8.210 nan 0.000 0.408 272 I N 1.146 121.835 120.570 0.199 0.000 2.286 272 I HA -0.244 3.927 4.170 0.002 0.000 0.248 272 I C 2.820 179.062 176.117 0.209 0.000 1.115 272 I CA 1.554 62.980 61.300 0.210 0.000 1.392 272 I CB -1.553 36.502 38.000 0.093 0.000 1.065 272 I HN 0.185 nan 8.210 nan 0.000 0.418 273 A N 0.368 123.271 122.820 0.138 0.000 2.131 273 A HA -0.192 4.130 4.320 0.002 0.000 0.220 273 A C 2.104 179.745 177.584 0.095 0.000 1.158 273 A CA 1.285 53.381 52.037 0.100 0.000 0.665 273 A CB -0.637 18.405 19.000 0.070 0.000 0.795 273 A HN 0.521 nan 8.150 nan 0.000 0.460 274 E N -1.698 118.568 120.200 0.110 0.000 2.427 274 E HA -0.018 4.333 4.350 0.002 0.000 0.196 274 E C -0.571 176.020 176.600 -0.015 0.000 1.028 274 E CA -0.238 56.184 56.400 0.037 0.000 0.864 274 E CB -0.058 29.651 29.700 0.015 0.000 0.813 274 E HN 0.758 nan 8.360 nan 0.000 0.514 275 Y N 2.123 122.416 120.300 -0.012 0.000 2.610 275 Y HA -0.055 4.497 4.550 0.002 0.000 0.332 275 Y C 1.043 176.859 175.900 -0.140 0.000 1.201 275 Y CA 0.189 58.265 58.100 -0.040 0.000 1.465 275 Y CB 0.445 38.903 38.460 -0.003 0.000 1.283 275 Y HN -0.058 nan 8.280 nan 0.000 0.563 276 Q N 1.904 121.565 119.800 -0.232 0.000 2.204 276 Q HA 0.189 4.530 4.340 0.002 0.000 0.254 276 Q C -0.777 174.988 176.000 -0.392 0.000 0.981 276 Q CA -0.648 54.870 55.803 -0.475 0.000 0.897 276 Q CB 1.147 29.218 28.738 -1.113 0.000 1.273 276 Q HN 0.594 nan 8.270 nan 0.000 0.464 277 D N 1.735 121.967 120.400 -0.280 0.000 2.896 277 D HA 0.121 4.762 4.640 0.002 0.000 0.240 277 D C -0.426 175.841 176.300 -0.055 0.000 1.193 277 D CA 0.025 53.958 54.000 -0.112 0.000 0.983 277 D CB -0.308 40.460 40.800 -0.053 0.000 1.074 277 D HN 0.239 nan 8.370 nan 0.000 0.496 278 Y N 1.801 122.125 120.300 0.041 0.000 2.480 278 Y HA 0.129 4.680 4.550 0.002 0.000 0.338 278 Y C -0.943 174.944 175.900 -0.022 0.000 1.220 278 Y CA -1.839 56.272 58.100 0.018 0.000 1.430 278 Y CB -0.526 37.958 38.460 0.039 0.000 1.311 278 Y HN 0.144 nan 8.280 nan 0.000 0.575 279 P HA 0.117 nan 4.420 nan 0.000 0.272 279 P C -1.195 176.073 177.300 -0.054 0.000 1.223 279 P CA -0.566 62.544 63.100 0.017 0.000 0.784 279 P CB 0.742 32.455 31.700 0.022 0.000 0.923 280 K N 2.142 122.429 120.400 -0.188 0.000 2.412 280 K HA 0.070 4.391 4.320 0.002 0.000 0.284 280 K C 0.647 177.213 176.600 -0.057 0.000 1.046 280 K CA -0.128 55.980 56.287 -0.298 0.000 0.999 280 K CB 0.123 32.362 32.500 -0.434 0.000 0.941 280 K HN 0.501 nan 8.250 nan 0.000 0.474 281 D N 4.042 124.474 120.400 0.053 0.000 2.358 281 D HA 0.153 4.794 4.640 0.002 0.000 0.244 281 D C -2.289 174.064 176.300 0.088 0.000 1.163 281 D CA -1.835 52.201 54.000 0.061 0.000 0.945 281 D CB 0.149 40.987 40.800 0.063 0.000 1.152 281 D HN 0.214 nan 8.370 nan 0.000 0.451 282 P HA 0.169 nan 4.420 nan 0.000 0.271 282 P C 0.785 178.121 177.300 0.061 0.000 1.226 282 P CA 0.302 63.433 63.100 0.051 0.000 0.765 282 P CB 0.809 32.523 31.700 0.023 0.000 0.835 283 G N 2.611 111.456 108.800 0.076 0.000 2.179 283 G HA2 -0.348 3.613 3.960 0.002 0.000 0.220 283 G HA3 -0.348 3.613 3.960 0.002 0.000 0.220 283 G C 0.638 175.584 174.900 0.077 0.000 0.990 283 G CA 0.197 45.328 45.100 0.052 0.000 0.646 283 G HN 0.514 nan 8.290 nan 0.000 0.517 284 Y N 1.628 121.936 120.300 0.014 0.000 2.128 284 Y HA -0.109 4.442 4.550 0.002 0.000 0.284 284 Y C 2.439 178.363 175.900 0.039 0.000 1.154 284 Y CA 2.495 60.613 58.100 0.029 0.000 1.149 284 Y CB 0.023 38.504 38.460 0.035 0.000 0.976 284 Y HN 0.295 nan 8.280 nan 0.000 0.505 285 D N -0.241 120.292 120.400 0.221 0.000 2.097 285 D HA -0.200 4.441 4.640 0.002 0.000 0.195 285 D C 2.094 178.410 176.300 0.027 0.000 0.989 285 D CA 1.413 55.497 54.000 0.139 0.000 0.827 285 D CB -0.356 40.540 40.800 0.160 0.000 0.966 285 D HN 0.548 nan 8.370 nan 0.000 0.456 286 Q N 0.366 120.181 119.800 0.025 0.000 2.096 286 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 286 Q C 2.312 178.310 176.000 -0.004 0.000 0.982 286 Q CA 1.036 56.845 55.803 0.010 0.000 0.850 286 Q CB -0.023 28.713 28.738 -0.005 0.000 0.901 286 Q HN 0.202 nan 8.270 nan 0.000 0.422 287 R N 0.037 120.501 120.500 -0.060 0.000 2.066 287 R HA -0.110 4.232 4.340 0.002 0.000 0.232 287 R C 2.154 178.430 176.300 -0.041 0.000 1.131 287 R CA 1.192 57.251 56.100 -0.068 0.000 0.955 287 R CB -0.026 30.204 30.300 -0.117 0.000 0.851 287 R HN 0.079 nan 8.270 nan 0.000 0.432 288 V N 1.190 120.990 119.914 -0.189 0.000 2.490 288 V HA -0.194 3.928 4.120 0.002 0.000 0.250 288 V C 2.439 178.533 176.094 0.000 0.000 1.061 288 V CA 1.740 63.949 62.300 -0.151 0.000 1.064 288 V CB -0.653 30.989 31.823 -0.301 0.000 0.670 288 V HN 0.508 nan 8.190 nan 0.000 0.461 289 A N -0.298 122.544 122.820 0.036 0.000 1.873 289 A HA -0.202 4.120 4.320 0.002 0.000 0.215 289 A C 2.109 179.779 177.584 0.143 0.000 1.186 289 A CA 1.834 53.920 52.037 0.082 0.000 0.616 289 A CB -0.664 18.378 19.000 0.071 0.000 0.823 289 A HN 0.514 nan 8.150 nan 0.000 0.442 290 F N 0.610 120.559 119.950 -0.001 0.000 2.186 290 F HA -0.118 4.410 4.527 0.002 0.000 0.299 290 F C 2.330 178.186 175.800 0.093 0.000 1.090 290 F CA 1.885 59.897 58.000 0.019 0.000 1.307 290 F CB 0.051 39.033 39.000 -0.030 0.000 1.019 290 F HN 0.184 nan 8.300 nan 0.000 0.489 291 E N 0.802 121.144 120.200 0.236 0.000 2.051 291 E HA -0.213 4.138 4.350 0.002 0.000 0.192 291 E C 2.430 179.064 176.600 0.056 0.000 0.991 291 E CA 1.772 58.255 56.400 0.138 0.000 0.799 291 E CB -0.617 29.142 29.700 0.098 0.000 0.748 291 E HN 0.487 nan 8.360 nan 0.000 0.449 292 K N 0.519 120.952 120.400 0.056 0.000 2.360 292 K HA -0.133 4.189 4.320 0.002 0.000 0.201 292 K C 1.835 178.441 176.600 0.010 0.000 1.046 292 K CA 1.204 57.509 56.287 0.030 0.000 0.945 292 K CB -0.951 31.571 32.500 0.037 0.000 0.750 292 K HN 0.130 nan 8.250 nan 0.000 0.464 293 F N 1.983 121.854 119.950 -0.131 0.000 2.074 293 F HA -0.094 4.434 4.527 0.002 0.000 0.293 293 F C 2.532 178.217 175.800 -0.193 0.000 1.116 293 F CA 1.983 59.870 58.000 -0.188 0.000 1.212 293 F CB 0.054 38.876 39.000 -0.296 0.000 0.998 293 F HN 0.271 nan 8.300 nan 0.000 0.471 294 R N 0.942 121.377 120.500 -0.107 0.000 2.148 294 R HA 0.041 4.382 4.340 0.002 0.000 0.227 294 R C 2.016 178.272 176.300 -0.073 0.000 1.103 294 R CA 1.252 57.277 56.100 -0.124 0.000 0.983 294 R CB -1.501 28.748 30.300 -0.086 0.000 0.874 294 R HN 0.217 nan 8.270 nan 0.000 0.451 295 A N 1.443 124.240 122.820 -0.038 0.000 1.908 295 A HA -0.202 4.119 4.320 0.002 0.000 0.218 295 A C 1.525 179.083 177.584 -0.044 0.000 1.181 295 A CA 1.888 53.935 52.037 0.016 0.000 0.627 295 A CB -0.609 18.399 19.000 0.014 0.000 0.818 295 A HN 0.361 nan 8.150 nan 0.000 0.445 296 D N -0.736 119.577 120.400 -0.145 0.000 2.097 296 D HA -0.107 4.534 4.640 0.002 0.000 0.195 296 D C 2.308 178.489 176.300 -0.199 0.000 0.989 296 D CA 1.607 55.491 54.000 -0.193 0.000 0.827 296 D CB -0.424 40.209 40.800 -0.280 0.000 0.966 296 D HN 0.407 nan 8.370 nan 0.000 0.456 297 S N -0.633 114.920 115.700 -0.246 0.000 2.383 297 S HA -0.185 4.286 4.470 0.002 0.000 0.229 297 S C 1.807 176.378 174.600 -0.048 0.000 1.030 297 S CA 0.720 58.816 58.200 -0.173 0.000 1.002 297 S CB -0.363 62.717 63.200 -0.199 0.000 0.829 297 S HN 0.208 nan 8.310 nan 0.000 0.467 298 F N 2.208 122.039 119.950 -0.198 0.000 2.234 298 F HA 0.315 4.843 4.527 0.002 0.000 0.296 298 F C 2.281 177.955 175.800 -0.210 0.000 1.089 298 F CA 0.742 58.609 58.000 -0.221 0.000 1.343 298 F CB -1.079 37.801 39.000 -0.201 0.000 1.040 298 F HN 0.251 nan 8.300 nan 0.000 0.498 299 A N -0.168 122.483 122.820 -0.281 0.000 1.969 299 A HA -0.124 4.198 4.320 0.002 0.000 0.218 299 A C 2.221 179.670 177.584 -0.226 0.000 1.169 299 A CA 1.404 53.245 52.037 -0.327 0.000 0.635 299 A CB -0.715 18.164 19.000 -0.203 0.000 0.810 299 A HN 0.369 nan 8.150 nan 0.000 0.445 300 E N 0.433 120.534 120.200 -0.165 0.000 2.031 300 E HA -0.160 4.191 4.350 0.002 0.000 0.193 300 E C 2.325 178.868 176.600 -0.094 0.000 0.994 300 E CA 1.373 57.704 56.400 -0.116 0.000 0.800 300 E CB -0.480 29.156 29.700 -0.107 0.000 0.752 300 E HN 0.475 nan 8.360 nan 0.000 0.447 301 A N 1.478 124.237 122.820 -0.101 0.000 1.940 301 A HA -0.209 4.112 4.320 0.002 0.000 0.219 301 A C 2.222 179.805 177.584 -0.002 0.000 1.176 301 A CA 1.688 53.700 52.037 -0.041 0.000 0.631 301 A CB -0.472 18.505 19.000 -0.040 0.000 0.814 301 A HN 0.183 nan 8.150 nan 0.000 0.446 302 R N -1.231 119.156 120.500 -0.187 0.000 2.092 302 R HA -0.033 4.309 4.340 0.002 0.000 0.231 302 R C 2.469 178.773 176.300 0.007 0.000 1.119 302 R CA 1.173 57.240 56.100 -0.056 0.000 0.970 302 R CB -0.301 29.820 30.300 -0.299 0.000 0.864 302 R HN 0.475 nan 8.270 nan 0.000 0.440 303 R N 1.116 121.585 120.500 -0.051 0.000 2.096 303 R HA -0.128 4.213 4.340 0.002 0.000 0.235 303 R C 2.177 178.482 176.300 0.009 0.000 1.127 303 R CA 1.457 57.541 56.100 -0.026 0.000 0.968 303 R CB 0.051 30.322 30.300 -0.048 0.000 0.861 303 R HN 0.342 nan 8.270 nan 0.000 0.440 304 Q N -0.802 119.009 119.800 0.017 0.000 2.167 304 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 304 Q C 2.061 178.099 176.000 0.064 0.000 0.970 304 Q CA 1.502 57.324 55.803 0.031 0.000 0.855 304 Q CB -0.043 28.706 28.738 0.018 0.000 0.911 304 Q HN 0.199 nan 8.270 nan 0.000 0.438 305 S N 0.129 115.906 115.700 0.128 0.000 2.399 305 S HA -0.096 4.375 4.470 0.002 0.000 0.231 305 S C 0.967 175.649 174.600 0.136 0.000 1.022 305 S CA 0.576 58.889 58.200 0.187 0.000 0.983 305 S CB 0.138 63.572 63.200 0.390 0.000 0.803 305 S HN 0.184 nan 8.310 nan 0.000 0.480 306 R N 0.000 120.556 120.500 0.094 0.000 2.786 306 R HA 0.000 4.341 4.340 0.002 0.000 0.208 306 R CA 0.000 56.141 56.100 0.068 0.000 0.921 306 R CB 0.000 30.329 30.300 0.049 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535