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 1o4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKILDLLMS FVKEDEGKLD LASFPLRNTT AGAHLLLKTE NVVASGIEVS DATA SEQUENCE RMFLEKMGLL SKFNVEDGEY LEGTGVIGEI EGNTYKLLVA ERTLLNVLSV DATA SEQUENCE MFSVATTTRR FAEKLKHAKI AATRKILPGL GVLQKIAVVH GGGDXXXXXX DATA SEQUENCE XXCVMIKDNH LKMYGSAERA VQEVRKIIPF TTKIEVEVEN LEDALRAVEA DATA SEQUENCE GADIVMLDNL SPEEVKDISR RIKDINPNVI VEVSGGITEE NVSLYDFETV DATA SEQUENCE DVISSSRLTL QEVFVDLSLE IQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 E N 0.929 121.126 120.200 -0.006 0.000 2.170 2 E HA -0.012 4.335 4.350 -0.004 0.000 0.191 2 E C 1.776 178.366 176.600 -0.017 0.000 0.981 2 E CA 1.536 57.933 56.400 -0.005 0.000 0.830 2 E CB -0.234 29.465 29.700 -0.002 0.000 0.775 2 E HN 0.560 nan 8.360 nan 0.000 0.470 3 K N -0.530 119.856 120.400 -0.023 0.000 2.097 3 K HA 0.076 4.394 4.320 -0.004 0.000 0.205 3 K C 2.184 178.748 176.600 -0.061 0.000 1.050 3 K CA 1.156 57.420 56.287 -0.037 0.000 0.938 3 K CB -0.214 32.267 32.500 -0.031 0.000 0.718 3 K HN 0.403 nan 8.250 nan 0.000 0.442 4 I N 0.557 121.094 120.570 -0.055 0.000 2.353 4 I HA -0.257 3.910 4.170 -0.004 0.000 0.248 4 I C 1.914 177.972 176.117 -0.099 0.000 1.119 4 I CA 0.790 62.041 61.300 -0.081 0.000 1.417 4 I CB -0.063 37.905 38.000 -0.052 0.000 1.078 4 I HN 0.081 nan 8.210 nan 0.000 0.421 5 L N 0.444 121.642 121.223 -0.042 0.000 2.027 5 L HA -0.220 4.118 4.340 -0.004 0.000 0.206 5 L C 2.054 178.902 176.870 -0.037 0.000 1.074 5 L CA 1.711 56.549 54.840 -0.002 0.000 0.745 5 L CB -0.641 41.446 42.059 0.047 0.000 0.898 5 L HN 0.166 nan 8.230 nan 0.000 0.433 6 D N -0.558 119.813 120.400 -0.049 0.000 2.116 6 D HA -0.246 4.392 4.640 -0.004 0.000 0.193 6 D C 2.089 178.302 176.300 -0.145 0.000 0.998 6 D CA 1.332 55.294 54.000 -0.063 0.000 0.836 6 D CB -0.379 40.392 40.800 -0.048 0.000 0.951 6 D HN 0.144 nan 8.370 nan 0.000 0.449 7 L N 0.556 121.646 121.223 -0.222 0.000 1.989 7 L HA -0.158 4.179 4.340 -0.004 0.000 0.211 7 L C 2.202 178.596 176.870 -0.792 0.000 1.071 7 L CA 1.583 56.161 54.840 -0.436 0.000 0.749 7 L CB -0.584 41.233 42.059 -0.402 0.000 0.890 7 L HN 0.057 nan 8.230 nan 0.000 0.431 8 L N -1.455 119.386 121.223 -0.637 0.000 2.131 8 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 8 L C 2.566 179.292 176.870 -0.240 0.000 1.092 8 L CA 0.899 55.366 54.840 -0.620 0.000 0.759 8 L CB -0.639 41.065 42.059 -0.591 0.000 0.903 8 L HN 0.371 nan 8.230 nan 0.000 0.435 9 M N -0.063 119.493 119.600 -0.073 0.000 2.117 9 M HA -0.155 4.322 4.480 -0.004 0.000 0.262 9 M C 2.753 179.074 176.300 0.034 0.000 1.065 9 M CA 2.098 57.437 55.300 0.066 0.000 1.114 9 M CB -1.170 31.467 32.600 0.061 0.000 1.361 9 M HN 0.429 nan 8.290 nan 0.000 0.408 10 S N 0.588 116.256 115.700 -0.054 0.000 2.382 10 S HA -0.136 4.332 4.470 -0.004 0.000 0.228 10 S C 1.870 176.572 174.600 0.170 0.000 1.027 10 S CA 1.000 59.214 58.200 0.023 0.000 0.991 10 S CB -0.698 62.495 63.200 -0.011 0.000 0.823 10 S HN 0.287 nan 8.310 nan 0.000 0.469 11 F N 1.899 121.850 119.950 0.002 0.000 2.171 11 F HA 0.052 4.577 4.527 -0.004 0.000 0.300 11 F C 2.637 178.450 175.800 0.022 0.000 1.090 11 F CA -0.264 57.731 58.000 -0.009 0.000 1.293 11 F CB -1.447 37.520 39.000 -0.056 0.000 1.013 11 F HN 0.111 nan 8.300 nan 0.000 0.486 12 V N 0.053 120.114 119.914 0.246 0.000 2.261 12 V HA -0.255 3.862 4.120 -0.004 0.000 0.246 12 V C 2.597 178.775 176.094 0.139 0.000 1.047 12 V CA 1.555 63.974 62.300 0.197 0.000 1.015 12 V CB -0.541 31.422 31.823 0.233 0.000 0.642 12 V HN 0.186 nan 8.190 nan 0.000 0.446 13 K N -0.126 120.351 120.400 0.128 0.000 2.127 13 K HA -0.284 4.033 4.320 -0.004 0.000 0.208 13 K C 2.183 178.836 176.600 0.089 0.000 1.047 13 K CA 2.146 58.493 56.287 0.100 0.000 0.927 13 K CB -0.245 32.308 32.500 0.088 0.000 0.716 13 K HN 0.694 nan 8.250 nan 0.000 0.450 14 E N 0.510 120.772 120.200 0.103 0.000 2.112 14 E HA -0.180 4.168 4.350 -0.004 0.000 0.190 14 E C 1.488 178.119 176.600 0.050 0.000 0.979 14 E CA 1.269 57.713 56.400 0.074 0.000 0.814 14 E CB -0.026 29.721 29.700 0.079 0.000 0.762 14 E HN 0.161 nan 8.360 nan 0.000 0.460 15 D N 0.309 120.744 120.400 0.058 0.000 2.277 15 D HA -0.120 4.517 4.640 -0.004 0.000 0.208 15 D C 1.799 178.122 176.300 0.037 0.000 0.962 15 D CA 0.779 54.801 54.000 0.037 0.000 0.865 15 D CB 0.136 40.960 40.800 0.041 0.000 0.939 15 D HN 0.278 nan 8.370 nan 0.000 0.510 16 E N -1.046 119.185 120.200 0.053 0.000 2.014 16 E HA -0.010 4.337 4.350 -0.004 0.000 0.190 16 E C 1.834 178.468 176.600 0.057 0.000 0.980 16 E CA 1.084 57.519 56.400 0.058 0.000 0.807 16 E CB -0.121 29.629 29.700 0.083 0.000 0.770 16 E HN 0.326 nan 8.360 nan 0.000 0.451 17 G N 0.432 109.263 108.800 0.051 0.000 2.599 17 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.210 17 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.210 17 G C 1.490 176.425 174.900 0.058 0.000 1.177 17 G CA 0.391 45.524 45.100 0.055 0.000 0.835 17 G HN 0.095 nan 8.290 nan 0.000 0.575 18 K N -1.106 119.319 120.400 0.041 0.000 2.026 18 K HA 0.087 4.405 4.320 -0.004 0.000 0.208 18 K C -0.016 176.612 176.600 0.047 0.000 1.048 18 K CA 0.866 57.172 56.287 0.031 0.000 0.929 18 K CB -0.123 32.381 32.500 0.006 0.000 0.713 18 K HN 0.215 nan 8.250 nan 0.000 0.439 19 L N 0.089 121.348 121.223 0.061 0.000 2.703 19 L HA 0.208 4.546 4.340 -0.004 0.000 0.257 19 L C -2.328 174.627 176.870 0.143 0.000 0.923 19 L CA -0.584 54.319 54.840 0.106 0.000 0.936 19 L CB 2.063 44.102 42.059 -0.032 0.000 1.482 19 L HN 0.009 nan 8.230 nan 0.000 0.432 20 D N 4.560 125.133 120.400 0.288 0.000 2.456 20 D HA 0.265 4.903 4.640 -0.004 0.000 0.219 20 D C 0.959 177.428 176.300 0.282 0.000 1.126 20 D CA -0.096 54.030 54.000 0.211 0.000 0.890 20 D CB 0.700 41.548 40.800 0.080 0.000 1.025 20 D HN 0.679 nan 8.370 nan 0.000 0.511 21 L N 2.867 124.187 121.223 0.161 0.000 2.201 21 L HA -0.078 4.260 4.340 -0.004 0.000 0.212 21 L C 2.454 179.437 176.870 0.187 0.000 1.105 21 L CA 1.035 55.967 54.840 0.154 0.000 0.775 21 L CB -0.225 41.869 42.059 0.058 0.000 0.913 21 L HN 0.393 nan 8.230 nan 0.000 0.440 22 A N -0.785 122.118 122.820 0.138 0.000 2.014 22 A HA -0.105 4.213 4.320 -0.004 0.000 0.218 22 A C 2.403 180.066 177.584 0.131 0.000 1.163 22 A CA 1.784 53.885 52.037 0.107 0.000 0.652 22 A CB -0.270 18.767 19.000 0.062 0.000 0.808 22 A HN 0.379 nan 8.150 nan 0.000 0.449 23 S N -1.665 114.146 115.700 0.184 0.000 2.492 23 S HA 0.102 4.570 4.470 -0.004 0.000 0.218 23 S C 1.397 176.214 174.600 0.362 0.000 1.016 23 S CA 0.193 58.517 58.200 0.206 0.000 0.916 23 S CB -0.419 62.829 63.200 0.080 0.000 0.791 23 S HN 0.585 nan 8.310 nan 0.000 0.513 24 F N 3.792 123.902 119.950 0.266 0.000 2.091 24 F HA -0.083 4.443 4.527 -0.003 0.000 0.299 24 F C -1.252 174.576 175.800 0.047 0.000 1.103 24 F CA 1.374 59.456 58.000 0.137 0.000 1.228 24 F CB -1.089 37.945 39.000 0.058 0.000 0.984 24 F HN 0.160 nan 8.300 nan 0.000 0.477 25 P HA -0.140 nan 4.420 nan 0.000 0.223 25 P C 1.108 178.338 177.300 -0.118 0.000 1.144 25 P CA 1.435 64.486 63.100 -0.082 0.000 0.783 25 P CB -0.125 31.601 31.700 0.044 0.000 0.771 26 L N -0.683 120.505 121.223 -0.059 0.000 2.628 26 L HA 0.189 4.526 4.340 -0.004 0.000 0.229 26 L C 2.350 179.182 176.870 -0.063 0.000 1.137 26 L CA -0.151 54.665 54.840 -0.040 0.000 0.909 26 L CB -0.535 41.532 42.059 0.015 0.000 1.137 26 L HN -0.033 nan 8.230 nan 0.000 0.470 27 R N -0.083 120.310 120.500 -0.178 0.000 2.211 27 R HA -0.164 4.173 4.340 -0.004 0.000 0.240 27 R C 0.490 176.706 176.300 -0.139 0.000 1.144 27 R CA 1.460 57.439 56.100 -0.201 0.000 0.992 27 R CB -0.452 29.548 30.300 -0.499 0.000 0.869 27 R HN 0.354 nan 8.270 nan 0.000 0.462 28 N N 1.227 119.849 118.700 -0.131 0.000 2.320 28 N HA 0.034 4.772 4.740 -0.004 0.000 0.237 28 N C -0.479 174.997 175.510 -0.057 0.000 1.129 28 N CA 0.600 53.595 53.050 -0.092 0.000 0.854 28 N CB 1.232 39.660 38.487 -0.099 0.000 1.083 28 N HN 0.439 nan 8.380 nan 0.000 0.504 29 T N -2.419 112.110 114.554 -0.042 0.000 2.916 29 T HA 0.594 4.942 4.350 -0.004 0.000 0.292 29 T C 0.222 174.911 174.700 -0.019 0.000 1.064 29 T CA -0.690 61.393 62.100 -0.029 0.000 1.011 29 T CB 2.245 71.097 68.868 -0.026 0.000 1.152 29 T HN 0.044 nan 8.240 nan 0.000 0.510 30 T N -1.711 112.831 114.554 -0.019 0.000 2.942 30 T HA 0.855 5.203 4.350 -0.004 0.000 0.289 30 T C -0.479 174.208 174.700 -0.021 0.000 1.044 30 T CA -0.823 61.267 62.100 -0.017 0.000 1.023 30 T CB 1.436 70.294 68.868 -0.018 0.000 1.123 30 T HN 1.452 nan 8.240 nan 0.000 0.512 31 A N 0.350 123.156 122.820 -0.023 0.000 2.547 31 A HA 0.851 5.169 4.320 -0.004 0.000 0.297 31 A C -0.103 177.461 177.584 -0.033 0.000 1.056 31 A CA -0.593 51.426 52.037 -0.030 0.000 0.688 31 A CB 1.367 20.348 19.000 -0.031 0.000 1.282 31 A HN 1.374 nan 8.150 nan 0.000 0.400 32 G N -0.231 108.545 108.800 -0.040 0.000 2.410 32 G HA2 0.816 4.774 3.960 -0.004 0.000 0.330 32 G HA3 0.816 4.774 3.960 -0.004 0.000 0.330 32 G C -0.294 174.573 174.900 -0.056 0.000 1.142 32 G CA 0.076 45.154 45.100 -0.037 0.000 0.902 32 G HN 1.944 nan 8.290 nan 0.000 0.491 33 A N 1.179 123.983 122.820 -0.027 0.000 2.572 33 A HA 0.737 5.055 4.320 -0.004 0.000 0.295 33 A C -1.051 176.593 177.584 0.100 0.000 1.072 33 A CA -0.736 51.285 52.037 -0.027 0.000 0.691 33 A CB 1.065 20.048 19.000 -0.027 0.000 1.291 33 A HN 0.828 nan 8.150 nan 0.000 0.404 34 H N 0.605 119.635 119.070 -0.065 0.000 2.467 34 H HA 0.454 5.009 4.556 -0.003 0.000 0.326 34 H C -0.952 174.332 175.328 -0.073 0.000 1.094 34 H CA -0.769 55.235 56.048 -0.073 0.000 1.253 34 H CB 1.891 31.620 29.762 -0.055 0.000 1.439 34 H HN 0.494 nan 8.280 nan 0.000 0.479 35 L N 5.198 126.425 121.223 0.008 0.000 2.278 35 L HA 0.251 4.589 4.340 -0.004 0.000 0.287 35 L C -1.187 175.667 176.870 -0.027 0.000 1.072 35 L CA -0.015 54.809 54.840 -0.027 0.000 0.819 35 L CB 0.090 42.110 42.059 -0.066 0.000 1.176 35 L HN 0.479 nan 8.230 nan 0.000 0.435 36 L N 5.766 126.973 121.223 -0.026 0.000 2.329 36 L HA 0.466 4.804 4.340 -0.004 0.000 0.279 36 L C -0.760 176.072 176.870 -0.064 0.000 1.014 36 L CA -0.937 53.886 54.840 -0.028 0.000 0.814 36 L CB 1.872 43.926 42.059 -0.007 0.000 1.257 36 L HN 0.496 nan 8.230 nan 0.000 0.424 37 L N 3.123 124.312 121.223 -0.058 0.000 2.264 37 L HA 0.319 4.657 4.340 -0.004 0.000 0.289 37 L C 0.360 177.205 176.870 -0.043 0.000 1.044 37 L CA 0.385 55.178 54.840 -0.079 0.000 0.807 37 L CB 0.967 43.002 42.059 -0.041 0.000 1.192 37 L HN 0.512 nan 8.230 nan 0.000 0.425 38 K N 2.102 122.474 120.400 -0.047 0.000 2.358 38 K HA 0.254 4.572 4.320 -0.004 0.000 0.200 38 K C -0.245 176.354 176.600 -0.001 0.000 1.030 38 K CA 0.070 56.345 56.287 -0.020 0.000 1.097 38 K CB 0.618 33.106 32.500 -0.019 0.000 0.862 38 K HN 0.665 nan 8.250 nan 0.000 0.534 39 T N 0.499 115.053 114.554 0.000 0.000 2.829 39 T HA 0.139 4.486 4.350 -0.004 0.000 0.282 39 T C 0.494 175.221 174.700 0.044 0.000 0.990 39 T CA -0.513 61.611 62.100 0.040 0.000 1.028 39 T CB 2.106 71.007 68.868 0.056 0.000 0.951 39 T HN 0.072 nan 8.240 nan 0.000 0.460 40 E N 1.687 121.920 120.200 0.055 0.000 2.400 40 E HA 0.055 4.402 4.350 -0.004 0.000 0.195 40 E C -0.163 176.435 176.600 -0.005 0.000 1.012 40 E CA 0.249 56.664 56.400 0.026 0.000 0.875 40 E CB 0.359 30.079 29.700 0.034 0.000 0.859 40 E HN 0.416 nan 8.360 nan 0.000 0.498 41 N N 0.226 118.943 118.700 0.029 0.000 2.558 41 N HA 0.251 4.988 4.740 -0.004 0.000 0.285 41 N C -1.668 173.868 175.510 0.044 0.000 1.112 41 N CA -0.090 52.948 53.050 -0.019 0.000 0.857 41 N CB 2.215 40.791 38.487 0.148 0.000 1.376 41 N HN -0.165 nan 8.380 nan 0.000 0.526 42 V N 1.032 120.851 119.914 -0.159 0.000 3.167 42 V HA 0.375 4.492 4.120 -0.004 0.000 0.293 42 V C -1.212 174.829 176.094 -0.088 0.000 1.379 42 V CA -0.839 61.467 62.300 0.010 0.000 1.019 42 V CB 2.967 34.843 31.823 0.088 0.000 1.115 42 V HN 0.260 nan 8.190 nan 0.000 0.442 43 V N 3.656 123.551 119.914 -0.033 0.000 2.495 43 V HA 0.937 5.055 4.120 -0.004 0.000 0.298 43 V C 0.238 175.996 176.094 -0.559 0.000 1.031 43 V CA 0.109 62.321 62.300 -0.147 0.000 0.871 43 V CB 1.590 33.427 31.823 0.022 0.000 0.988 43 V HN 1.460 nan 8.190 nan 0.000 0.432 44 A N 5.497 127.875 122.820 -0.737 0.000 2.366 44 A HA 0.804 5.121 4.320 -0.004 0.000 0.272 44 A C 0.303 177.369 177.584 -0.864 0.000 1.135 44 A CA 0.419 51.633 52.037 -1.372 0.000 0.804 44 A CB 0.248 18.837 19.000 -0.684 0.000 1.064 44 A HN 1.844 nan 8.150 nan 0.000 0.499 45 S N 0.900 116.108 115.700 -0.820 0.000 2.570 45 S HA 0.743 5.211 4.470 -0.004 0.000 0.270 45 S C 0.290 174.861 174.600 -0.048 0.000 1.149 45 S CA 0.174 58.151 58.200 -0.372 0.000 0.837 45 S CB 1.233 64.373 63.200 -0.100 0.000 1.124 45 S HN 2.543 nan 8.310 nan 0.000 0.465 46 G N 0.633 109.406 108.800 -0.045 0.000 2.176 46 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.232 46 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.232 46 G C 0.617 175.478 174.900 -0.065 0.000 0.986 46 G CA 0.159 45.276 45.100 0.029 0.000 0.643 46 G HN 0.682 nan 8.290 nan 0.000 0.522 47 I N 1.334 121.787 120.570 -0.194 0.000 2.113 47 I HA -0.087 4.081 4.170 -0.004 0.000 0.238 47 I C 2.487 178.331 176.117 -0.456 0.000 1.070 47 I CA 2.258 63.286 61.300 -0.453 0.000 1.332 47 I CB -1.207 36.523 38.000 -0.450 0.000 1.044 47 I HN 0.544 nan 8.210 nan 0.000 0.402 48 E N 1.082 121.123 120.200 -0.265 0.000 2.085 48 E HA -0.182 4.166 4.350 -0.004 0.000 0.194 48 E C 2.325 178.877 176.600 -0.079 0.000 0.994 48 E CA 1.599 57.906 56.400 -0.155 0.000 0.801 48 E CB 0.136 29.790 29.700 -0.077 0.000 0.743 48 E HN 0.229 nan 8.360 nan 0.000 0.453 49 V N 0.676 120.565 119.914 -0.041 0.000 2.295 49 V HA -0.250 3.867 4.120 -0.004 0.000 0.246 49 V C 2.468 178.603 176.094 0.069 0.000 1.049 49 V CA 1.937 64.245 62.300 0.014 0.000 1.024 49 V CB -0.495 31.337 31.823 0.014 0.000 0.648 49 V HN 0.265 nan 8.190 nan 0.000 0.447 50 S N -0.731 114.998 115.700 0.048 0.000 2.368 50 S HA -0.239 4.228 4.470 -0.004 0.000 0.225 50 S C 2.113 176.875 174.600 0.270 0.000 1.030 50 S CA 1.839 60.161 58.200 0.204 0.000 0.999 50 S CB -0.399 62.916 63.200 0.191 0.000 0.844 50 S HN 0.540 nan 8.310 nan 0.000 0.459 51 R N 0.793 121.349 120.500 0.093 0.000 2.083 51 R HA -0.064 4.273 4.340 -0.004 0.000 0.237 51 R C 2.338 178.728 176.300 0.151 0.000 1.137 51 R CA 1.651 57.866 56.100 0.191 0.000 0.951 51 R CB -0.330 29.998 30.300 0.047 0.000 0.851 51 R HN 0.381 nan 8.270 nan 0.000 0.434 52 M N -0.361 119.307 119.600 0.113 0.000 2.159 52 M HA -0.170 4.307 4.480 -0.004 0.000 0.263 52 M C 2.105 178.493 176.300 0.147 0.000 1.063 52 M CA 1.675 57.038 55.300 0.104 0.000 1.110 52 M CB -0.319 32.328 32.600 0.079 0.000 1.374 52 M HN 0.255 nan 8.290 nan 0.000 0.411 53 F N 1.101 121.072 119.950 0.036 0.000 2.084 53 F HA -0.178 4.347 4.527 -0.003 0.000 0.296 53 F C 1.862 177.691 175.800 0.049 0.000 1.111 53 F CA 1.370 59.390 58.000 0.034 0.000 1.224 53 F CB -0.094 38.928 39.000 0.037 0.000 0.991 53 F HN -0.069 nan 8.300 nan 0.000 0.471 54 L N 0.552 121.663 121.223 -0.186 0.000 2.042 54 L HA -0.251 4.087 4.340 -0.004 0.000 0.210 54 L C 2.511 179.274 176.870 -0.178 0.000 1.076 54 L CA 1.958 56.624 54.840 -0.291 0.000 0.749 54 L CB -0.906 41.131 42.059 -0.036 0.000 0.893 54 L HN 0.284 nan 8.230 nan 0.000 0.432 55 E N 0.462 120.628 120.200 -0.057 0.000 2.097 55 E HA -0.310 4.037 4.350 -0.004 0.000 0.196 55 E C 2.201 178.771 176.600 -0.050 0.000 1.000 55 E CA 1.611 57.993 56.400 -0.030 0.000 0.804 55 E CB 0.064 29.773 29.700 0.015 0.000 0.740 55 E HN 0.265 nan 8.360 nan 0.000 0.454 56 K N -0.429 119.938 120.400 -0.056 0.000 2.148 56 K HA -0.074 4.243 4.320 -0.004 0.000 0.204 56 K C 1.771 178.319 176.600 -0.086 0.000 1.050 56 K CA 1.079 57.341 56.287 -0.042 0.000 0.942 56 K CB 0.131 32.639 32.500 0.014 0.000 0.724 56 K HN 0.140 nan 8.250 nan 0.000 0.446 57 M N -0.470 119.008 119.600 -0.202 0.000 2.619 57 M HA 0.089 4.566 4.480 -0.004 0.000 0.251 57 M C 1.012 177.245 176.300 -0.112 0.000 1.106 57 M CA 1.202 56.385 55.300 -0.194 0.000 1.086 57 M CB 0.028 32.400 32.600 -0.379 0.000 1.465 57 M HN 0.480 nan 8.290 nan 0.000 0.506 58 G N 1.386 110.133 108.800 -0.088 0.000 2.131 58 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.223 58 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.223 58 G C -0.087 174.782 174.900 -0.050 0.000 0.990 58 G CA -0.227 44.844 45.100 -0.049 0.000 0.671 58 G HN 0.423 nan 8.290 nan 0.000 0.521 59 L N 0.022 121.200 121.223 -0.074 0.000 2.322 59 L HA 0.745 5.083 4.340 -0.004 0.000 0.279 59 L C 0.461 177.306 176.870 -0.042 0.000 1.036 59 L CA -1.365 53.438 54.840 -0.063 0.000 0.807 59 L CB 1.313 43.319 42.059 -0.088 0.000 1.226 59 L HN -0.042 nan 8.230 nan 0.000 0.433 60 L N 1.963 123.166 121.223 -0.033 0.000 2.375 60 L HA 0.595 4.933 4.340 -0.004 0.000 0.271 60 L C 0.290 177.138 176.870 -0.036 0.000 1.107 60 L CA 0.370 55.197 54.840 -0.022 0.000 0.806 60 L CB 1.538 43.585 42.059 -0.020 0.000 1.146 60 L HN 0.767 nan 8.230 nan 0.000 0.447 61 S N 0.839 116.524 115.700 -0.025 0.000 2.579 61 S HA 0.866 5.334 4.470 -0.004 0.000 0.272 61 S C -1.102 173.457 174.600 -0.069 0.000 1.141 61 S CA -1.038 57.107 58.200 -0.092 0.000 0.843 61 S CB 2.199 65.361 63.200 -0.062 0.000 1.122 61 S HN 0.655 nan 8.310 nan 0.000 0.468 62 K N 0.498 120.785 120.400 -0.187 0.000 2.464 62 K HA 0.710 5.028 4.320 -0.004 0.000 0.253 62 K C -2.041 174.396 176.600 -0.271 0.000 0.933 62 K CA -0.819 55.415 56.287 -0.089 0.000 0.801 62 K CB 1.306 33.773 32.500 -0.055 0.000 1.271 62 K HN 0.497 nan 8.250 nan 0.000 0.430 63 F N 1.908 121.857 119.950 -0.002 0.000 2.508 63 F HA 0.330 4.856 4.527 -0.003 0.000 0.325 63 F C 0.701 176.496 175.800 -0.008 0.000 1.090 63 F CA -0.924 57.075 58.000 -0.000 0.000 0.945 63 F CB 2.006 41.015 39.000 0.014 0.000 1.156 63 F HN 0.681 nan 8.300 nan 0.000 0.463 64 N N 1.589 120.376 118.700 0.146 0.000 2.453 64 N HA 0.327 5.065 4.740 -0.004 0.000 0.270 64 N C -1.090 174.471 175.510 0.085 0.000 1.195 64 N CA 0.157 53.254 53.050 0.078 0.000 0.902 64 N CB 1.224 39.719 38.487 0.013 0.000 1.186 64 N HN 0.311 nan 8.380 nan 0.000 0.510 65 V N 0.225 120.213 119.914 0.123 0.000 3.098 65 V HA 0.236 4.353 4.120 -0.004 0.000 0.294 65 V C -1.380 174.732 176.094 0.029 0.000 1.351 65 V CA -0.778 61.569 62.300 0.079 0.000 0.999 65 V CB 3.042 34.938 31.823 0.122 0.000 1.104 65 V HN 0.255 nan 8.190 nan 0.000 0.438 66 E N 1.334 121.511 120.200 -0.039 0.000 2.299 66 E HA 0.462 4.810 4.350 -0.004 0.000 0.260 66 E C -1.522 174.964 176.600 -0.190 0.000 0.944 66 E CA -1.033 55.308 56.400 -0.099 0.000 0.815 66 E CB 1.563 31.222 29.700 -0.069 0.000 1.252 66 E HN 0.602 nan 8.360 nan 0.000 0.418 67 D N 0.194 120.435 120.400 -0.266 0.000 2.414 67 D HA 0.155 4.793 4.640 -0.004 0.000 0.242 67 D C 0.978 177.084 176.300 -0.323 0.000 1.129 67 D CA 1.021 54.742 54.000 -0.465 0.000 0.885 67 D CB 1.112 41.469 40.800 -0.738 0.000 1.198 67 D HN 0.770 nan 8.370 nan 0.000 0.437 68 G N 2.118 110.726 108.800 -0.320 0.000 2.166 68 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.260 68 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.260 68 G C 0.363 175.222 174.900 -0.068 0.000 0.986 68 G CA 0.565 45.596 45.100 -0.114 0.000 0.683 68 G HN 0.603 nan 8.290 nan 0.000 0.527 69 E N -0.508 119.629 120.200 -0.104 0.000 2.283 69 E HA 0.490 4.838 4.350 -0.004 0.000 0.278 69 E C -0.362 176.236 176.600 -0.003 0.000 1.027 69 E CA -1.044 55.334 56.400 -0.037 0.000 0.843 69 E CB 0.445 30.114 29.700 -0.052 0.000 1.062 69 E HN 0.252 nan 8.360 nan 0.000 0.401 70 Y N 4.598 124.869 120.300 -0.050 0.000 2.304 70 Y HA 0.310 4.858 4.550 -0.003 0.000 0.328 70 Y C -0.958 174.937 175.900 -0.008 0.000 1.123 70 Y CA -0.416 57.667 58.100 -0.028 0.000 1.218 70 Y CB 0.525 38.981 38.460 -0.007 0.000 1.207 70 Y HN 0.404 nan 8.280 nan 0.000 0.495 71 L N 6.876 127.695 121.223 -0.673 0.000 2.345 71 L HA 0.376 4.714 4.340 -0.004 0.000 0.274 71 L C -0.733 175.813 176.870 -0.540 0.000 0.999 71 L CA -0.525 54.059 54.840 -0.426 0.000 0.849 71 L CB 1.393 43.341 42.059 -0.186 0.000 1.220 71 L HN 0.601 nan 8.230 nan 0.000 0.422 72 E N 3.330 123.332 120.200 -0.329 0.000 2.044 72 E HA 0.526 4.874 4.350 -0.004 0.000 0.282 72 E C 0.301 176.857 176.600 -0.072 0.000 1.031 72 E CA -0.267 56.041 56.400 -0.154 0.000 0.824 72 E CB 1.333 31.035 29.700 0.004 0.000 1.076 72 E HN 0.769 nan 8.360 nan 0.000 0.395 73 G N 2.359 111.126 108.800 -0.055 0.000 2.712 73 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.686 73 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.686 73 G C 0.053 174.942 174.900 -0.018 0.000 1.181 73 G CA -0.577 44.510 45.100 -0.021 0.000 0.762 73 G HN 0.493 nan 8.290 nan 0.000 0.641 74 T N -0.517 114.033 114.554 -0.006 0.000 2.847 74 T HA 1.015 5.363 4.350 -0.004 0.000 0.279 74 T C 1.017 175.714 174.700 -0.004 0.000 0.984 74 T CA 0.554 62.652 62.100 -0.003 0.000 0.988 74 T CB 2.063 70.931 68.868 0.000 0.000 1.040 74 T HN 2.685 nan 8.240 nan 0.000 0.528 75 G N -0.729 108.068 108.800 -0.005 0.000 2.343 75 G HA2 0.376 4.334 3.960 -0.004 0.000 0.289 75 G HA3 0.376 4.334 3.960 -0.004 0.000 0.289 75 G C -1.345 173.544 174.900 -0.018 0.000 1.295 75 G CA -0.548 44.547 45.100 -0.009 0.000 0.869 75 G HN 0.901 nan 8.290 nan 0.000 0.522 76 V N 1.337 121.228 119.914 -0.039 0.000 2.470 76 V HA 0.318 4.435 4.120 -0.004 0.000 0.276 76 V C 1.613 177.671 176.094 -0.060 0.000 1.040 76 V CA 0.674 62.926 62.300 -0.079 0.000 1.008 76 V CB 0.748 32.456 31.823 -0.192 0.000 0.990 76 V HN 0.828 nan 8.190 nan 0.000 0.477 77 I N 1.786 122.336 120.570 -0.033 0.000 4.018 77 I HA 0.706 4.874 4.170 -0.004 0.000 0.337 77 I C 0.727 176.856 176.117 0.019 0.000 1.327 77 I CA 0.189 61.511 61.300 0.037 0.000 1.100 77 I CB 0.485 38.560 38.000 0.125 0.000 1.025 77 I HN 0.625 nan 8.210 nan 0.000 0.396 78 G N 0.721 109.441 108.800 -0.132 0.000 2.519 78 G HA2 0.466 4.423 3.960 -0.004 0.000 0.292 78 G HA3 0.466 4.423 3.960 -0.004 0.000 0.292 78 G C -1.951 172.754 174.900 -0.324 0.000 1.507 78 G CA -0.628 44.269 45.100 -0.339 0.000 0.806 78 G HN 0.189 nan 8.290 nan 0.000 0.523 79 E N -0.406 119.579 120.200 -0.358 0.000 2.288 79 E HA 0.702 5.050 4.350 -0.004 0.000 0.268 79 E C -0.906 175.566 176.600 -0.213 0.000 0.885 79 E CA -0.778 55.504 56.400 -0.196 0.000 0.767 79 E CB 2.978 32.605 29.700 -0.121 0.000 1.220 79 E HN 0.400 nan 8.360 nan 0.000 0.427 80 I N 1.798 122.303 120.570 -0.109 0.000 2.656 80 I HA 0.343 4.510 4.170 -0.004 0.000 0.292 80 I C -0.874 175.212 176.117 -0.051 0.000 1.144 80 I CA -0.771 60.470 61.300 -0.099 0.000 1.038 80 I CB 2.242 40.186 38.000 -0.094 0.000 1.244 80 I HN 0.585 nan 8.210 nan 0.000 0.420 81 E N 4.430 124.602 120.200 -0.047 0.000 2.430 81 E HA 0.914 5.262 4.350 -0.004 0.000 0.279 81 E C -0.648 175.932 176.600 -0.032 0.000 1.003 81 E CA -0.544 55.836 56.400 -0.034 0.000 0.801 81 E CB 2.209 31.894 29.700 -0.025 0.000 1.313 81 E HN 0.890 nan 8.360 nan 0.000 0.459 82 G N 1.094 109.878 108.800 -0.027 0.000 2.339 82 G HA2 0.042 4.000 3.960 -0.004 0.000 0.275 82 G HA3 0.042 4.000 3.960 -0.004 0.000 0.275 82 G C -1.281 173.610 174.900 -0.015 0.000 1.323 82 G CA -0.523 44.563 45.100 -0.022 0.000 0.927 82 G HN 0.767 nan 8.290 nan 0.000 0.486 83 N N -0.009 118.687 118.700 -0.007 0.000 2.407 83 N HA 0.078 4.816 4.740 -0.004 0.000 0.250 83 N C 1.441 176.962 175.510 0.017 0.000 1.236 83 N CA 1.032 54.087 53.050 0.008 0.000 0.879 83 N CB 0.895 39.397 38.487 0.025 0.000 1.088 83 N HN 0.464 nan 8.380 nan 0.000 0.450 84 T N 3.208 117.776 114.554 0.024 0.000 2.857 84 T HA -0.152 4.196 4.350 -0.004 0.000 0.266 84 T C 1.418 176.147 174.700 0.049 0.000 1.048 84 T CA 0.986 63.099 62.100 0.021 0.000 1.139 84 T CB -0.363 68.513 68.868 0.013 0.000 0.874 84 T HN 0.677 nan 8.240 nan 0.000 0.455 85 Y N 1.992 122.272 120.300 -0.034 0.000 2.163 85 Y HA -0.062 4.485 4.550 -0.005 0.000 0.288 85 Y C 2.239 178.138 175.900 -0.002 0.000 1.136 85 Y CA 1.295 59.387 58.100 -0.014 0.000 1.147 85 Y CB -0.113 38.334 38.460 -0.022 0.000 0.987 85 Y HN 0.014 nan 8.280 nan 0.000 0.509 86 K N -0.146 120.312 120.400 0.096 0.000 2.063 86 K HA -0.219 4.099 4.320 -0.004 0.000 0.208 86 K C 1.934 178.481 176.600 -0.088 0.000 1.048 86 K CA 1.740 58.020 56.287 -0.010 0.000 0.928 86 K CB -0.506 32.014 32.500 0.032 0.000 0.713 86 K HN 0.308 nan 8.250 nan 0.000 0.442 87 L N 1.188 122.374 121.223 -0.062 0.000 2.017 87 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 87 L C 1.826 178.650 176.870 -0.075 0.000 1.073 87 L CA 1.605 56.407 54.840 -0.063 0.000 0.745 87 L CB -0.314 41.719 42.059 -0.043 0.000 0.894 87 L HN 0.145 nan 8.230 nan 0.000 0.432 88 L N -1.730 119.433 121.223 -0.100 0.000 2.201 88 L HA -0.159 4.179 4.340 -0.004 0.000 0.212 88 L C 2.352 179.136 176.870 -0.143 0.000 1.105 88 L CA 0.545 55.321 54.840 -0.107 0.000 0.775 88 L CB -0.480 41.515 42.059 -0.106 0.000 0.913 88 L HN 0.118 nan 8.230 nan 0.000 0.440 89 V N -0.360 119.411 119.914 -0.239 0.000 2.951 89 V HA -0.068 4.050 4.120 -0.004 0.000 0.255 89 V C 2.388 178.450 176.094 -0.052 0.000 1.088 89 V CA 1.371 63.539 62.300 -0.219 0.000 1.109 89 V CB 0.146 31.727 31.823 -0.403 0.000 0.724 89 V HN 0.428 nan 8.190 nan 0.000 0.471 90 A N -0.653 122.150 122.820 -0.029 0.000 2.081 90 A HA -0.075 4.242 4.320 -0.004 0.000 0.214 90 A C 2.097 179.773 177.584 0.154 0.000 1.158 90 A CA 1.061 53.149 52.037 0.086 0.000 0.724 90 A CB -0.241 18.724 19.000 -0.058 0.000 0.826 90 A HN 0.593 nan 8.150 nan 0.000 0.463 91 E N 0.401 120.637 120.200 0.061 0.000 2.048 91 E HA -0.296 4.051 4.350 -0.004 0.000 0.202 91 E C 2.193 178.833 176.600 0.067 0.000 1.021 91 E CA 1.717 58.150 56.400 0.054 0.000 0.825 91 E CB -0.203 29.502 29.700 0.008 0.000 0.756 91 E HN 0.571 nan 8.360 nan 0.000 0.454 92 R N -0.625 119.905 120.500 0.050 0.000 2.091 92 R HA -0.114 4.224 4.340 -0.004 0.000 0.238 92 R C 2.344 178.668 176.300 0.041 0.000 1.136 92 R CA 2.022 58.140 56.100 0.029 0.000 0.959 92 R CB -0.262 30.045 30.300 0.011 0.000 0.856 92 R HN 0.220 nan 8.270 nan 0.000 0.437 93 T N 1.260 115.870 114.554 0.093 0.000 2.812 93 T HA -0.115 4.233 4.350 -0.004 0.000 0.264 93 T C 1.628 176.344 174.700 0.027 0.000 1.042 93 T CA 1.102 63.245 62.100 0.072 0.000 1.140 93 T CB -0.179 68.768 68.868 0.131 0.000 0.870 93 T HN 0.157 nan 8.240 nan 0.000 0.445 94 L N 1.049 122.374 121.223 0.169 0.000 2.042 94 L HA -0.016 4.322 4.340 -0.004 0.000 0.210 94 L C 2.063 178.979 176.870 0.076 0.000 1.076 94 L CA 1.719 56.672 54.840 0.189 0.000 0.749 94 L CB -0.554 41.690 42.059 0.308 0.000 0.893 94 L HN 0.244 nan 8.230 nan 0.000 0.432 95 L N -0.572 120.677 121.223 0.042 0.000 2.156 95 L HA -0.119 4.218 4.340 -0.004 0.000 0.208 95 L C 2.324 179.171 176.870 -0.039 0.000 1.095 95 L CA 0.629 55.460 54.840 -0.015 0.000 0.770 95 L CB -0.796 41.248 42.059 -0.025 0.000 0.914 95 L HN 0.380 nan 8.230 nan 0.000 0.439 96 N N 0.070 118.752 118.700 -0.030 0.000 2.080 96 N HA -0.143 4.594 4.740 -0.004 0.000 0.189 96 N C 1.965 177.458 175.510 -0.027 0.000 1.036 96 N CA 1.265 54.287 53.050 -0.047 0.000 0.846 96 N CB -0.430 38.012 38.487 -0.075 0.000 1.015 96 N HN 0.065 nan 8.380 nan 0.000 0.423 97 V N 2.335 122.243 119.914 -0.010 0.000 2.278 97 V HA -0.222 3.896 4.120 -0.004 0.000 0.251 97 V C 2.426 178.541 176.094 0.034 0.000 1.062 97 V CA 1.462 63.768 62.300 0.010 0.000 1.038 97 V CB -0.534 31.272 31.823 -0.028 0.000 0.646 97 V HN 0.266 nan 8.190 nan 0.000 0.447 98 L N -0.969 120.264 121.223 0.016 0.000 2.217 98 L HA -0.100 4.238 4.340 -0.004 0.000 0.211 98 L C 2.537 179.367 176.870 -0.067 0.000 1.107 98 L CA 1.118 55.963 54.840 0.009 0.000 0.783 98 L CB -0.460 41.533 42.059 -0.109 0.000 0.919 98 L HN 0.288 nan 8.230 nan 0.000 0.442 99 S N -0.422 115.221 115.700 -0.095 0.000 2.329 99 S HA -0.125 4.343 4.470 -0.004 0.000 0.215 99 S C 2.045 176.613 174.600 -0.054 0.000 1.031 99 S CA 1.032 59.160 58.200 -0.121 0.000 0.985 99 S CB -0.108 63.026 63.200 -0.109 0.000 0.917 99 S HN 0.102 nan 8.310 nan 0.000 0.441 100 V N 2.668 122.568 119.914 -0.023 0.000 2.233 100 V HA -0.327 3.791 4.120 -0.004 0.000 0.252 100 V C 2.326 178.447 176.094 0.045 0.000 1.063 100 V CA 2.215 64.518 62.300 0.005 0.000 1.032 100 V CB -0.709 31.120 31.823 0.011 0.000 0.645 100 V HN 0.477 nan 8.190 nan 0.000 0.446 101 M N -1.823 117.833 119.600 0.094 0.000 2.099 101 M HA -0.122 4.356 4.480 -0.004 0.000 0.262 101 M C 2.222 178.609 176.300 0.145 0.000 1.067 101 M CA 1.933 57.306 55.300 0.122 0.000 1.124 101 M CB -0.516 32.167 32.600 0.139 0.000 1.353 101 M HN 0.281 nan 8.290 nan 0.000 0.410 102 F N 0.754 120.668 119.950 -0.060 0.000 2.120 102 F HA -0.229 4.296 4.527 -0.004 0.000 0.300 102 F C 2.766 178.487 175.800 -0.131 0.000 1.095 102 F CA 1.565 59.512 58.000 -0.088 0.000 1.249 102 F CB -0.905 38.018 39.000 -0.128 0.000 0.995 102 F HN 0.101 nan 8.300 nan 0.000 0.480 103 S N -0.270 115.419 115.700 -0.018 0.000 2.344 103 S HA -0.156 4.311 4.470 -0.004 0.000 0.217 103 S C 2.356 177.002 174.600 0.077 0.000 1.033 103 S CA 1.373 59.455 58.200 -0.196 0.000 1.017 103 S CB -0.732 62.318 63.200 -0.250 0.000 0.941 103 S HN 0.114 nan 8.310 nan 0.000 0.430 104 V N 2.213 122.169 119.914 0.070 0.000 2.282 104 V HA -0.280 3.838 4.120 -0.004 0.000 0.249 104 V C 2.620 178.754 176.094 0.066 0.000 1.057 104 V CA 1.933 64.274 62.300 0.068 0.000 1.032 104 V CB -1.211 30.633 31.823 0.035 0.000 0.645 104 V HN 0.565 nan 8.190 nan 0.000 0.447 105 A N -0.750 122.103 122.820 0.055 0.000 1.972 105 A HA -0.200 4.117 4.320 -0.004 0.000 0.219 105 A C 2.354 179.985 177.584 0.078 0.000 1.169 105 A CA 2.361 54.425 52.037 0.046 0.000 0.635 105 A CB -0.759 18.243 19.000 0.004 0.000 0.810 105 A HN 0.550 nan 8.150 nan 0.000 0.446 106 T N -0.412 114.215 114.554 0.121 0.000 2.732 106 T HA -0.094 4.254 4.350 -0.004 0.000 0.261 106 T C 2.065 176.922 174.700 0.261 0.000 1.040 106 T CA 1.790 64.019 62.100 0.215 0.000 1.145 106 T CB -0.608 68.438 68.868 0.297 0.000 0.866 106 T HN 0.524 nan 8.240 nan 0.000 0.427 107 T N 2.188 116.916 114.554 0.290 0.000 2.607 107 T HA -0.178 4.170 4.350 -0.004 0.000 0.267 107 T C 2.263 177.101 174.700 0.231 0.000 1.049 107 T CA 1.960 64.221 62.100 0.268 0.000 1.162 107 T CB -1.050 67.929 68.868 0.185 0.000 0.863 107 T HN 0.379 nan 8.240 nan 0.000 0.424 108 T N 1.283 115.886 114.554 0.082 0.000 2.649 108 T HA -0.236 4.112 4.350 -0.004 0.000 0.268 108 T C 2.024 176.800 174.700 0.127 0.000 1.036 108 T CA 1.941 64.063 62.100 0.037 0.000 1.157 108 T CB -0.294 68.576 68.868 0.004 0.000 0.861 108 T HN 0.375 nan 8.240 nan 0.000 0.445 109 R N 0.511 121.090 120.500 0.131 0.000 2.092 109 R HA 0.036 4.374 4.340 -0.004 0.000 0.231 109 R C 2.611 178.982 176.300 0.117 0.000 1.119 109 R CA 1.076 57.240 56.100 0.107 0.000 0.970 109 R CB -0.018 30.341 30.300 0.098 0.000 0.864 109 R HN 0.310 nan 8.270 nan 0.000 0.440 110 R N -0.664 119.938 120.500 0.171 0.000 2.066 110 R HA -0.092 4.245 4.340 -0.004 0.000 0.232 110 R C 2.179 178.554 176.300 0.125 0.000 1.131 110 R CA 1.700 57.878 56.100 0.130 0.000 0.955 110 R CB -0.443 29.940 30.300 0.138 0.000 0.851 110 R HN 0.218 nan 8.270 nan 0.000 0.432 111 F N 1.079 121.037 119.950 0.013 0.000 2.043 111 F HA -0.312 4.212 4.527 -0.004 0.000 0.297 111 F C 2.782 178.580 175.800 -0.004 0.000 1.121 111 F CA 1.433 59.436 58.000 0.005 0.000 1.199 111 F CB -0.613 38.392 39.000 0.009 0.000 0.968 111 F HN 0.105 nan 8.300 nan 0.000 0.478 112 A N -0.122 122.821 122.820 0.205 0.000 1.915 112 A HA -0.300 4.018 4.320 -0.004 0.000 0.220 112 A C 1.993 179.602 177.584 0.042 0.000 1.198 112 A CA 2.325 54.418 52.037 0.093 0.000 0.647 112 A CB -0.967 18.070 19.000 0.062 0.000 0.825 112 A HN 0.537 nan 8.150 nan 0.000 0.456 113 E N -0.825 119.390 120.200 0.025 0.000 2.347 113 E HA -0.070 4.278 4.350 -0.004 0.000 0.196 113 E C 1.426 178.012 176.600 -0.024 0.000 1.008 113 E CA 0.559 56.953 56.400 -0.011 0.000 0.852 113 E CB -0.033 29.648 29.700 -0.033 0.000 0.783 113 E HN 0.555 nan 8.360 nan 0.000 0.505 114 K N 0.323 120.706 120.400 -0.029 0.000 2.444 114 K HA 0.130 4.448 4.320 -0.004 0.000 0.193 114 K C 0.176 176.753 176.600 -0.039 0.000 1.024 114 K CA 0.207 56.459 56.287 -0.057 0.000 1.077 114 K CB 0.366 32.796 32.500 -0.117 0.000 0.833 114 K HN 0.046 nan 8.250 nan 0.000 0.517 115 L N -0.461 120.756 121.223 -0.011 0.000 2.362 115 L HA 0.335 4.673 4.340 -0.004 0.000 0.271 115 L C 0.822 177.695 176.870 0.005 0.000 1.002 115 L CA -0.388 54.453 54.840 0.002 0.000 0.818 115 L CB 1.759 43.833 42.059 0.025 0.000 1.298 115 L HN -0.212 nan 8.230 nan 0.000 0.420 116 K N 0.007 120.418 120.400 0.018 0.000 2.474 116 K HA 0.081 4.398 4.320 -0.004 0.000 0.202 116 K C 1.340 177.979 176.600 0.063 0.000 1.248 116 K CA 0.242 56.546 56.287 0.029 0.000 0.946 116 K CB -0.024 32.492 32.500 0.027 0.000 1.102 116 K HN 0.822 nan 8.250 nan 0.000 0.541 117 H N -0.185 118.885 119.070 -0.000 0.000 2.348 117 H HA 0.477 5.030 4.556 -0.004 0.000 0.313 117 H C 0.880 176.220 175.328 0.019 0.000 1.051 117 H CA 0.902 56.958 56.048 0.013 0.000 1.420 117 H CB 0.467 30.244 29.762 0.025 0.000 1.484 117 H HN 0.413 nan 8.280 nan 0.000 0.609 118 A N 2.351 125.168 122.820 -0.005 0.000 2.371 118 A HA 0.322 4.639 4.320 -0.004 0.000 0.257 118 A C -0.112 177.446 177.584 -0.043 0.000 1.089 118 A CA -0.425 51.589 52.037 -0.038 0.000 0.794 118 A CB 0.510 19.557 19.000 0.078 0.000 1.029 118 A HN 0.295 nan 8.150 nan 0.000 0.488 119 K N 0.832 121.201 120.400 -0.051 0.000 2.110 119 K HA 0.429 4.746 4.320 -0.004 0.000 0.263 119 K C -0.684 175.914 176.600 -0.002 0.000 0.975 119 K CA -0.539 55.730 56.287 -0.030 0.000 0.895 119 K CB 1.760 34.233 32.500 -0.046 0.000 1.060 119 K HN 0.598 nan 8.250 nan 0.000 0.448 120 I N 1.196 121.772 120.570 0.011 0.000 2.472 120 I HA 0.375 4.543 4.170 -0.004 0.000 0.290 120 I C -0.576 175.527 176.117 -0.024 0.000 1.016 120 I CA 0.175 61.484 61.300 0.015 0.000 1.348 120 I CB 1.069 39.100 38.000 0.053 0.000 1.417 120 I HN 0.732 nan 8.210 nan 0.000 0.521 121 A N 5.549 128.342 122.820 -0.045 0.000 2.593 121 A HA 0.930 5.248 4.320 -0.004 0.000 0.290 121 A C -1.131 176.403 177.584 -0.084 0.000 1.126 121 A CA -0.349 51.652 52.037 -0.059 0.000 0.695 121 A CB 0.872 19.845 19.000 -0.045 0.000 1.290 121 A HN 0.987 nan 8.150 nan 0.000 0.414 122 A N 0.028 122.801 122.820 -0.078 0.000 2.286 122 A HA 0.740 5.058 4.320 -0.004 0.000 0.286 122 A C 0.816 178.361 177.584 -0.064 0.000 1.097 122 A CA 0.387 52.374 52.037 -0.083 0.000 0.821 122 A CB -0.044 18.913 19.000 -0.071 0.000 1.076 122 A HN 1.905 nan 8.150 nan 0.000 0.490 123 T N -1.162 113.356 114.554 -0.061 0.000 2.814 123 T HA 0.367 4.714 4.350 -0.004 0.000 0.284 123 T C 0.958 175.639 174.700 -0.032 0.000 0.998 123 T CA -0.174 61.901 62.100 -0.042 0.000 0.935 123 T CB 0.436 69.281 68.868 -0.039 0.000 1.167 123 T HN 0.697 nan 8.240 nan 0.000 0.545 124 R N -0.304 120.183 120.500 -0.021 0.000 2.334 124 R HA 0.197 4.535 4.340 -0.004 0.000 0.216 124 R C 0.072 176.366 176.300 -0.009 0.000 0.905 124 R CA -0.097 55.995 56.100 -0.013 0.000 1.064 124 R CB -0.440 29.857 30.300 -0.004 0.000 1.046 124 R HN 0.517 nan 8.270 nan 0.000 0.508 125 K N 2.904 123.297 120.400 -0.012 0.000 2.110 125 K HA 0.200 4.518 4.320 -0.004 0.000 0.260 125 K C 0.263 176.856 176.600 -0.012 0.000 1.126 125 K CA 0.026 56.308 56.287 -0.009 0.000 1.005 125 K CB 0.117 32.611 32.500 -0.009 0.000 1.336 125 K HN 0.320 nan 8.250 nan 0.000 0.369 126 I N -0.892 119.673 120.570 -0.008 0.000 2.863 126 I HA 0.376 4.544 4.170 -0.004 0.000 0.311 126 I C -0.256 175.861 176.117 -0.000 0.000 1.026 126 I CA -1.339 59.957 61.300 -0.006 0.000 1.077 126 I CB 1.099 39.096 38.000 -0.005 0.000 1.262 126 I HN 0.146 nan 8.210 nan 0.000 0.461 127 L N 4.086 125.310 121.223 0.002 0.000 2.410 127 L HA 0.313 4.651 4.340 -0.004 0.000 0.273 127 L C -1.993 174.883 176.870 0.011 0.000 1.144 127 L CA -1.558 53.283 54.840 0.002 0.000 0.863 127 L CB 0.304 42.361 42.059 -0.002 0.000 1.140 127 L HN 0.436 nan 8.230 nan 0.000 0.463 128 P HA 0.043 nan 4.420 nan 0.000 0.268 128 P C 0.765 178.090 177.300 0.042 0.000 1.205 128 P CA 0.601 63.714 63.100 0.021 0.000 0.771 128 P CB 1.150 32.859 31.700 0.015 0.000 0.858 129 G N 2.725 111.562 108.800 0.062 0.000 2.336 129 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.233 129 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.233 129 G C 0.276 175.267 174.900 0.151 0.000 1.053 129 G CA 0.420 45.591 45.100 0.117 0.000 0.625 129 G HN 0.584 nan 8.290 nan 0.000 0.511 130 L N -1.085 120.206 121.223 0.113 0.000 3.135 130 L HA 0.740 5.077 4.340 -0.004 0.000 0.279 130 L C 2.004 178.905 176.870 0.052 0.000 1.200 130 L CA 0.990 55.898 54.840 0.113 0.000 1.016 130 L CB -0.488 41.653 42.059 0.135 0.000 1.391 130 L HN 0.312 nan 8.230 nan 0.000 0.588 131 G N 0.960 109.780 108.800 0.033 0.000 2.475 131 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.220 131 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.220 131 G C 1.264 176.167 174.900 0.004 0.000 1.125 131 G CA 1.483 46.590 45.100 0.012 0.000 0.755 131 G HN 0.286 nan 8.290 nan 0.000 0.565 132 V N 0.671 120.589 119.914 0.007 0.000 2.594 132 V HA -0.090 4.027 4.120 -0.004 0.000 0.253 132 V C 2.730 178.818 176.094 -0.010 0.000 1.069 132 V CA 1.265 63.561 62.300 -0.008 0.000 1.082 132 V CB -0.337 31.478 31.823 -0.012 0.000 0.680 132 V HN 0.371 nan 8.190 nan 0.000 0.469 133 L N -0.970 120.257 121.223 0.007 0.000 2.202 133 L HA -0.047 4.291 4.340 -0.004 0.000 0.205 133 L C 2.615 179.491 176.870 0.010 0.000 1.083 133 L CA 0.916 55.763 54.840 0.013 0.000 0.790 133 L CB -0.518 41.562 42.059 0.035 0.000 0.942 133 L HN 0.280 nan 8.230 nan 0.000 0.452 134 Q N 0.124 119.929 119.800 0.008 0.000 2.124 134 Q HA -0.189 4.149 4.340 -0.004 0.000 0.202 134 Q C 2.471 178.456 176.000 -0.026 0.000 0.977 134 Q CA 1.570 57.373 55.803 -0.001 0.000 0.850 134 Q CB -0.042 28.695 28.738 -0.002 0.000 0.901 134 Q HN 0.268 nan 8.270 nan 0.000 0.429 135 K N 0.599 120.978 120.400 -0.035 0.000 2.032 135 K HA -0.142 4.176 4.320 -0.004 0.000 0.209 135 K C 1.996 178.539 176.600 -0.095 0.000 1.048 135 K CA 1.328 57.581 56.287 -0.058 0.000 0.927 135 K CB -0.702 31.767 32.500 -0.051 0.000 0.712 135 K HN 0.321 nan 8.250 nan 0.000 0.441 136 I N 0.731 121.239 120.570 -0.103 0.000 2.208 136 I HA -0.264 3.903 4.170 -0.004 0.000 0.245 136 I C 2.652 178.610 176.117 -0.266 0.000 1.097 136 I CA 1.428 62.605 61.300 -0.204 0.000 1.363 136 I CB -0.482 37.443 38.000 -0.125 0.000 1.051 136 I HN 0.270 nan 8.210 nan 0.000 0.413 137 A N 0.237 123.022 122.820 -0.059 0.000 1.933 137 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 137 A C 2.434 180.012 177.584 -0.011 0.000 1.175 137 A CA 1.753 53.813 52.037 0.039 0.000 0.628 137 A CB -0.927 18.106 19.000 0.055 0.000 0.814 137 A HN 0.249 nan 8.150 nan 0.000 0.444 138 V N -0.439 119.442 119.914 -0.055 0.000 2.295 138 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 138 V C 2.577 178.628 176.094 -0.071 0.000 1.049 138 V CA 2.009 64.275 62.300 -0.056 0.000 1.024 138 V CB -0.827 30.955 31.823 -0.068 0.000 0.648 138 V HN 0.376 nan 8.190 nan 0.000 0.447 139 V N -0.286 119.544 119.914 -0.139 0.000 2.332 139 V HA -0.297 3.821 4.120 -0.004 0.000 0.248 139 V C 2.457 178.486 176.094 -0.109 0.000 1.055 139 V CA 2.171 64.378 62.300 -0.154 0.000 1.038 139 V CB -0.937 30.745 31.823 -0.236 0.000 0.651 139 V HN 0.619 nan 8.190 nan 0.000 0.450 140 H N 0.407 119.453 119.070 -0.040 0.000 2.387 140 H HA -0.075 4.479 4.556 -0.004 0.000 0.299 140 H C 2.434 177.738 175.328 -0.041 0.000 1.090 140 H CA 1.520 57.538 56.048 -0.051 0.000 1.332 140 H CB -0.868 28.848 29.762 -0.077 0.000 1.386 140 H HN 0.484 nan 8.280 nan 0.000 0.516 141 G N -0.574 108.274 108.800 0.081 0.000 2.470 141 G HA2 -0.010 3.947 3.960 -0.004 0.000 0.220 141 G HA3 -0.010 3.947 3.960 -0.004 0.000 0.220 141 G C 1.277 176.201 174.900 0.039 0.000 1.121 141 G CA 1.105 46.236 45.100 0.053 0.000 0.766 141 G HN 0.705 nan 8.290 nan 0.000 0.553 142 G N -1.879 106.934 108.800 0.021 0.000 2.175 142 G HA2 0.070 4.027 3.960 -0.004 0.000 0.182 142 G HA3 0.070 4.027 3.960 -0.004 0.000 0.182 142 G C 0.794 175.693 174.900 -0.002 0.000 1.003 142 G CA 0.319 45.426 45.100 0.011 0.000 0.666 142 G HN 0.933 nan 8.290 nan 0.000 0.506 143 G N -0.794 107.999 108.800 -0.013 0.000 2.580 143 G HA2 0.581 4.539 3.960 -0.004 0.000 0.225 143 G HA3 0.581 4.539 3.960 -0.004 0.000 0.225 143 G C 0.136 175.015 174.900 -0.035 0.000 1.521 143 G CA 1.350 46.436 45.100 -0.025 0.000 1.068 143 G HN 1.372 nan 8.290 nan 0.000 0.564 154 V N 1.497 121.379 119.914 -0.054 0.000 2.547 154 V HA 0.770 4.888 4.120 -0.004 0.000 0.299 154 V C -0.045 176.002 176.094 -0.077 0.000 1.040 154 V CA -0.114 62.147 62.300 -0.065 0.000 0.913 154 V CB 1.547 33.322 31.823 -0.080 0.000 0.992 154 V HN 1.006 nan 8.190 nan 0.000 0.449 155 M N 5.666 125.215 119.600 -0.085 0.000 2.311 155 M HA 0.639 5.117 4.480 -0.004 0.000 0.325 155 M C -1.300 174.904 176.300 -0.160 0.000 1.061 155 M CA -0.224 55.029 55.300 -0.078 0.000 0.957 155 M CB 1.300 33.885 32.600 -0.026 0.000 1.646 155 M HN 0.535 nan 8.290 nan 0.000 0.434 156 I N 5.836 126.329 120.570 -0.129 0.000 2.382 156 I HA 0.367 4.535 4.170 -0.004 0.000 0.285 156 I C -0.222 175.932 176.117 0.061 0.000 1.007 156 I CA -0.581 60.625 61.300 -0.155 0.000 1.142 156 I CB 1.062 38.983 38.000 -0.131 0.000 1.289 156 I HN 0.662 nan 8.210 nan 0.000 0.453 157 K N 3.434 124.018 120.400 0.306 0.000 2.419 157 K HA 0.281 4.599 4.320 -0.004 0.000 0.246 157 K C 0.342 177.064 176.600 0.204 0.000 1.037 157 K CA -0.807 55.624 56.287 0.241 0.000 0.982 157 K CB 0.973 33.611 32.500 0.231 0.000 1.283 157 K HN 0.347 nan 8.250 nan 0.000 0.500 158 D N 0.620 121.085 120.400 0.107 0.000 2.117 158 D HA -0.149 4.489 4.640 -0.004 0.000 0.197 158 D C 1.376 177.709 176.300 0.055 0.000 0.987 158 D CA 1.478 55.520 54.000 0.071 0.000 0.829 158 D CB 0.056 40.879 40.800 0.037 0.000 0.961 158 D HN 0.357 nan 8.370 nan 0.000 0.460 159 N N -0.632 118.067 118.700 -0.001 0.000 2.166 159 N HA -0.130 4.608 4.740 -0.004 0.000 0.186 159 N C 1.551 177.011 175.510 -0.083 0.000 1.019 159 N CA 0.866 53.869 53.050 -0.079 0.000 0.856 159 N CB -0.449 37.943 38.487 -0.159 0.000 0.993 159 N HN 0.492 nan 8.380 nan 0.000 0.426 160 H N 0.468 119.561 119.070 0.038 0.000 2.321 160 H HA 0.036 4.590 4.556 -0.004 0.000 0.300 160 H C 2.084 177.509 175.328 0.162 0.000 1.087 160 H CA 1.072 57.168 56.048 0.081 0.000 1.319 160 H CB -0.183 29.701 29.762 0.202 0.000 1.379 160 H HN 0.086 nan 8.280 nan 0.000 0.501 161 L N 0.414 121.807 121.223 0.283 0.000 2.046 161 L HA -0.196 4.141 4.340 -0.004 0.000 0.208 161 L C 2.268 179.221 176.870 0.139 0.000 1.077 161 L CA 1.366 56.337 54.840 0.217 0.000 0.747 161 L CB -0.297 41.842 42.059 0.134 0.000 0.896 161 L HN 0.191 nan 8.230 nan 0.000 0.432 162 K N -0.852 119.593 120.400 0.075 0.000 2.103 162 K HA -0.164 4.154 4.320 -0.004 0.000 0.207 162 K C 2.131 178.737 176.600 0.009 0.000 1.048 162 K CA 1.316 57.622 56.287 0.032 0.000 0.930 162 K CB -0.023 32.480 32.500 0.004 0.000 0.716 162 K HN 0.161 nan 8.250 nan 0.000 0.444 163 M N -0.981 118.602 119.600 -0.029 0.000 2.216 163 M HA -0.057 4.420 4.480 -0.004 0.000 0.264 163 M C 1.862 178.106 176.300 -0.094 0.000 1.080 163 M CA 1.603 56.838 55.300 -0.108 0.000 1.153 163 M CB -0.849 31.615 32.600 -0.227 0.000 1.356 163 M HN 0.127 nan 8.290 nan 0.000 0.432 164 Y N 0.429 120.752 120.300 0.038 0.000 2.352 164 Y HA -0.032 4.515 4.550 -0.004 0.000 0.292 164 Y C 2.048 177.960 175.900 0.020 0.000 1.136 164 Y CA 1.146 59.264 58.100 0.031 0.000 1.227 164 Y CB -0.217 38.264 38.460 0.035 0.000 0.991 164 Y HN 0.515 nan 8.280 nan 0.000 0.545 165 G N -0.524 108.373 108.800 0.162 0.000 2.284 165 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.230 165 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.230 165 G C 0.198 175.149 174.900 0.085 0.000 1.021 165 G CA 0.217 45.375 45.100 0.097 0.000 0.619 165 G HN 0.688 nan 8.290 nan 0.000 0.510 166 S N -1.724 114.037 115.700 0.102 0.000 2.595 166 S HA 0.794 5.261 4.470 -0.004 0.000 0.270 166 S C 0.841 175.460 174.600 0.031 0.000 1.145 166 S CA 0.549 58.782 58.200 0.055 0.000 0.825 166 S CB 1.044 64.263 63.200 0.031 0.000 1.107 166 S HN 1.782 nan 8.310 nan 0.000 0.461 167 A N 0.647 123.470 122.820 0.005 0.000 1.972 167 A HA -0.050 4.267 4.320 -0.004 0.000 0.219 167 A C 1.903 179.444 177.584 -0.071 0.000 1.169 167 A CA 1.866 53.883 52.037 -0.033 0.000 0.635 167 A CB -0.969 18.016 19.000 -0.024 0.000 0.810 167 A HN 0.926 nan 8.150 nan 0.000 0.446 168 E N -0.552 119.620 120.200 -0.047 0.000 2.047 168 E HA -0.250 4.097 4.350 -0.004 0.000 0.191 168 E C 2.284 178.837 176.600 -0.080 0.000 0.987 168 E CA 1.316 57.684 56.400 -0.053 0.000 0.799 168 E CB -0.091 29.593 29.700 -0.026 0.000 0.752 168 E HN 0.400 nan 8.360 nan 0.000 0.449 169 R N 0.695 121.156 120.500 -0.065 0.000 2.081 169 R HA -0.045 4.292 4.340 -0.004 0.000 0.235 169 R C 1.991 178.134 176.300 -0.262 0.000 1.131 169 R CA 1.742 57.799 56.100 -0.072 0.000 0.960 169 R CB -0.836 29.485 30.300 0.035 0.000 0.856 169 R HN 0.212 nan 8.270 nan 0.000 0.436 170 A N -0.484 122.078 122.820 -0.429 0.000 1.898 170 A HA -0.059 4.259 4.320 -0.004 0.000 0.216 170 A C 2.297 179.528 177.584 -0.589 0.000 1.181 170 A CA 1.652 53.080 52.037 -1.014 0.000 0.620 170 A CB -0.568 17.992 19.000 -0.732 0.000 0.819 170 A HN 0.176 nan 8.150 nan 0.000 0.442 171 V N -0.295 119.429 119.914 -0.317 0.000 2.453 171 V HA -0.262 3.855 4.120 -0.004 0.000 0.247 171 V C 2.595 178.587 176.094 -0.171 0.000 1.048 171 V CA 1.996 64.169 62.300 -0.212 0.000 1.049 171 V CB -0.822 30.913 31.823 -0.146 0.000 0.672 171 V HN 0.610 nan 8.190 nan 0.000 0.457 172 Q N -0.265 119.446 119.800 -0.148 0.000 2.045 172 Q HA -0.309 4.028 4.340 -0.004 0.000 0.206 172 Q C 2.360 178.304 176.000 -0.094 0.000 0.991 172 Q CA 2.344 58.090 55.803 -0.095 0.000 0.851 172 Q CB -0.134 28.564 28.738 -0.066 0.000 0.911 172 Q HN 0.615 nan 8.270 nan 0.000 0.418 173 E N -0.431 119.687 120.200 -0.136 0.000 2.038 173 E HA -0.167 4.181 4.350 -0.004 0.000 0.195 173 E C 1.904 178.465 176.600 -0.066 0.000 1.000 173 E CA 1.312 57.665 56.400 -0.078 0.000 0.803 173 E CB -0.041 29.615 29.700 -0.074 0.000 0.750 173 E HN 0.108 nan 8.360 nan 0.000 0.448 174 V N 0.520 120.355 119.914 -0.132 0.000 2.490 174 V HA -0.220 3.898 4.120 -0.004 0.000 0.250 174 V C 2.278 178.332 176.094 -0.068 0.000 1.061 174 V CA 1.697 63.945 62.300 -0.088 0.000 1.064 174 V CB -0.438 31.304 31.823 -0.134 0.000 0.670 174 V HN 0.131 nan 8.190 nan 0.000 0.461 175 R N 0.927 121.380 120.500 -0.079 0.000 2.120 175 R HA -0.106 4.232 4.340 -0.004 0.000 0.234 175 R C 2.087 178.374 176.300 -0.021 0.000 1.123 175 R CA 1.408 57.473 56.100 -0.059 0.000 0.975 175 R CB -0.431 29.830 30.300 -0.065 0.000 0.866 175 R HN 0.472 nan 8.270 nan 0.000 0.446 176 K N -0.003 120.389 120.400 -0.014 0.000 2.442 176 K HA -0.031 4.286 4.320 -0.004 0.000 0.198 176 K C 1.071 177.677 176.600 0.010 0.000 1.042 176 K CA 1.291 57.581 56.287 0.006 0.000 0.958 176 K CB 0.021 32.526 32.500 0.009 0.000 0.766 176 K HN 0.437 nan 8.250 nan 0.000 0.474 177 I N -2.027 118.545 120.570 0.004 0.000 3.966 177 I HA 0.298 4.466 4.170 -0.004 0.000 0.324 177 I C -0.102 176.017 176.117 0.004 0.000 1.517 177 I CA -0.741 60.565 61.300 0.009 0.000 1.117 177 I CB 0.304 38.313 38.000 0.014 0.000 1.190 177 I HN -0.141 nan 8.210 nan 0.000 0.466 178 I N -1.621 118.949 120.570 -0.000 0.000 2.934 178 I HA 0.769 4.936 4.170 -0.004 0.000 0.306 178 I C -2.709 173.417 176.117 0.015 0.000 1.110 178 I CA -2.272 59.026 61.300 -0.002 0.000 1.019 178 I CB 1.373 39.358 38.000 -0.025 0.000 1.227 178 I HN -0.229 nan 8.210 nan 0.000 0.434 179 P HA 0.134 nan 4.420 nan 0.000 0.269 179 P C 0.242 177.590 177.300 0.079 0.000 1.215 179 P CA -0.075 63.060 63.100 0.060 0.000 0.780 179 P CB 0.387 32.117 31.700 0.050 0.000 0.898 180 F N 1.355 121.298 119.950 -0.013 0.000 2.287 180 F HA -0.237 4.287 4.527 -0.004 0.000 0.301 180 F C 1.870 177.662 175.800 -0.014 0.000 1.069 180 F CA 2.168 60.160 58.000 -0.014 0.000 1.372 180 F CB -0.170 38.824 39.000 -0.011 0.000 1.056 180 F HN 0.339 nan 8.300 nan 0.000 0.523 181 T N -4.363 110.242 114.554 0.086 0.000 3.037 181 T HA 0.087 4.435 4.350 -0.004 0.000 0.251 181 T C 0.955 175.632 174.700 -0.038 0.000 1.079 181 T CA 0.270 62.388 62.100 0.029 0.000 1.067 181 T CB -0.606 68.303 68.868 0.069 0.000 0.948 181 T HN -0.027 nan 8.240 nan 0.000 0.496 182 T N 3.219 117.745 114.554 -0.046 0.000 2.870 182 T HA 0.265 4.612 4.350 -0.004 0.000 0.300 182 T C -0.012 174.628 174.700 -0.101 0.000 0.989 182 T CA -0.057 62.008 62.100 -0.059 0.000 1.139 182 T CB 0.656 69.499 68.868 -0.043 0.000 0.920 182 T HN 0.321 nan 8.240 nan 0.000 0.537 183 K N 2.868 123.216 120.400 -0.087 0.000 2.118 183 K HA 0.517 4.835 4.320 -0.004 0.000 0.267 183 K C -0.364 176.181 176.600 -0.091 0.000 0.991 183 K CA -0.560 55.667 56.287 -0.099 0.000 0.916 183 K CB 1.284 33.738 32.500 -0.076 0.000 1.041 183 K HN 0.489 nan 8.250 nan 0.000 0.455 184 I N 2.139 122.649 120.570 -0.101 0.000 2.378 184 I HA 0.157 4.324 4.170 -0.004 0.000 0.291 184 I C 0.046 176.115 176.117 -0.081 0.000 0.992 184 I CA -0.466 60.776 61.300 -0.097 0.000 1.154 184 I CB 1.538 39.469 38.000 -0.116 0.000 1.315 184 I HN 0.418 nan 8.210 nan 0.000 0.448 185 E N 5.286 125.444 120.200 -0.071 0.000 2.216 185 E HA 0.520 4.868 4.350 -0.004 0.000 0.279 185 E C -1.181 175.387 176.600 -0.053 0.000 0.997 185 E CA -0.611 55.757 56.400 -0.053 0.000 0.817 185 E CB 2.766 32.442 29.700 -0.041 0.000 1.096 185 E HN 0.239 nan 8.360 nan 0.000 0.393 186 V N 3.127 123.018 119.914 -0.038 0.000 2.604 186 V HA 0.196 4.314 4.120 -0.004 0.000 0.305 186 V C -0.146 175.945 176.094 -0.006 0.000 1.043 186 V CA -0.774 61.512 62.300 -0.024 0.000 0.888 186 V CB 1.889 33.696 31.823 -0.027 0.000 0.995 186 V HN 0.604 nan 8.190 nan 0.000 0.429 187 E N 2.852 123.058 120.200 0.010 0.000 2.249 187 E HA 0.630 4.977 4.350 -0.004 0.000 0.280 187 E C -0.864 175.748 176.600 0.019 0.000 1.016 187 E CA -0.325 56.084 56.400 0.016 0.000 0.830 187 E CB 2.195 31.911 29.700 0.028 0.000 1.081 187 E HN 0.607 nan 8.360 nan 0.000 0.395 188 V N -0.185 119.739 119.914 0.016 0.000 3.147 188 V HA 0.370 4.488 4.120 -0.004 0.000 0.306 188 V C -0.260 175.845 176.094 0.018 0.000 1.209 188 V CA -0.752 61.559 62.300 0.017 0.000 1.023 188 V CB 2.036 33.867 31.823 0.014 0.000 1.059 188 V HN 0.725 nan 8.190 nan 0.000 0.435 189 E N 1.412 121.623 120.200 0.020 0.000 2.562 189 E HA 0.270 4.618 4.350 -0.004 0.000 0.214 189 E C -0.379 176.234 176.600 0.023 0.000 0.979 189 E CA 0.175 56.588 56.400 0.022 0.000 1.002 189 E CB 0.630 30.343 29.700 0.021 0.000 1.048 189 E HN 0.970 nan 8.360 nan 0.000 0.488 190 N N -1.196 117.516 118.700 0.019 0.000 2.708 190 N HA 0.097 4.835 4.740 -0.004 0.000 0.257 190 N C 0.101 175.618 175.510 0.013 0.000 1.373 190 N CA -0.716 52.344 53.050 0.017 0.000 0.843 190 N CB 0.831 39.327 38.487 0.015 0.000 1.503 190 N HN -0.133 nan 8.380 nan 0.000 0.504 191 L N 0.236 121.465 121.223 0.010 0.000 1.997 191 L HA -0.123 4.215 4.340 -0.004 0.000 0.216 191 L C 2.112 178.984 176.870 0.004 0.000 1.074 191 L CA 2.310 57.153 54.840 0.005 0.000 0.763 191 L CB -0.990 41.069 42.059 0.000 0.000 0.890 191 L HN 0.962 nan 8.230 nan 0.000 0.434 192 E N -0.500 119.702 120.200 0.004 0.000 2.110 192 E HA -0.226 4.121 4.350 -0.004 0.000 0.193 192 E C 1.840 178.443 176.600 0.005 0.000 0.988 192 E CA 1.793 58.195 56.400 0.003 0.000 0.804 192 E CB -0.380 29.323 29.700 0.004 0.000 0.745 192 E HN 0.596 nan 8.360 nan 0.000 0.458 193 D N -0.066 120.339 120.400 0.007 0.000 2.144 193 D HA -0.072 4.565 4.640 -0.004 0.000 0.200 193 D C 1.794 178.097 176.300 0.006 0.000 0.978 193 D CA 1.406 55.411 54.000 0.009 0.000 0.833 193 D CB -0.441 40.367 40.800 0.013 0.000 0.961 193 D HN 0.338 nan 8.370 nan 0.000 0.470 194 A N 0.926 123.750 122.820 0.006 0.000 1.883 194 A HA -0.160 4.158 4.320 -0.004 0.000 0.217 194 A C 2.382 179.966 177.584 -0.001 0.000 1.186 194 A CA 1.049 53.088 52.037 0.003 0.000 0.624 194 A CB -0.807 18.197 19.000 0.006 0.000 0.822 194 A HN 0.220 nan 8.150 nan 0.000 0.444 195 L N -1.422 119.800 121.223 -0.002 0.000 2.093 195 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 195 L C 2.869 179.736 176.870 -0.005 0.000 1.085 195 L CA 0.969 55.806 54.840 -0.004 0.000 0.755 195 L CB -0.522 41.535 42.059 -0.004 0.000 0.904 195 L HN 0.319 nan 8.230 nan 0.000 0.435 196 R N 0.163 120.661 120.500 -0.004 0.000 2.096 196 R HA -0.098 4.239 4.340 -0.004 0.000 0.235 196 R C 2.306 178.600 176.300 -0.011 0.000 1.127 196 R CA 1.388 57.485 56.100 -0.005 0.000 0.968 196 R CB -0.486 29.814 30.300 -0.001 0.000 0.861 196 R HN 0.347 nan 8.270 nan 0.000 0.440 197 A N 0.525 123.338 122.820 -0.011 0.000 1.898 197 A HA -0.095 4.222 4.320 -0.004 0.000 0.216 197 A C 2.431 180.000 177.584 -0.024 0.000 1.181 197 A CA 1.289 53.314 52.037 -0.019 0.000 0.620 197 A CB -0.507 18.483 19.000 -0.016 0.000 0.819 197 A HN 0.093 nan 8.150 nan 0.000 0.442 198 V N 0.255 120.158 119.914 -0.018 0.000 2.261 198 V HA -0.282 3.836 4.120 -0.004 0.000 0.246 198 V C 2.402 178.484 176.094 -0.020 0.000 1.047 198 V CA 2.320 64.609 62.300 -0.018 0.000 1.015 198 V CB -0.863 30.953 31.823 -0.012 0.000 0.642 198 V HN 0.633 nan 8.190 nan 0.000 0.446 199 E N 0.103 120.293 120.200 -0.016 0.000 2.204 199 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 199 E C 2.132 178.719 176.600 -0.022 0.000 0.990 199 E CA 1.192 57.582 56.400 -0.015 0.000 0.821 199 E CB -0.261 29.433 29.700 -0.011 0.000 0.750 199 E HN 0.608 nan 8.360 nan 0.000 0.477 200 A N 0.237 123.040 122.820 -0.028 0.000 2.206 200 A HA 0.157 4.474 4.320 -0.004 0.000 0.211 200 A C 1.702 179.255 177.584 -0.051 0.000 1.158 200 A CA 0.952 52.965 52.037 -0.039 0.000 0.761 200 A CB -0.211 18.762 19.000 -0.045 0.000 0.801 200 A HN 0.336 nan 8.150 nan 0.000 0.473 201 G N -1.999 106.772 108.800 -0.047 0.000 2.130 201 G HA2 0.147 4.104 3.960 -0.004 0.000 0.216 201 G HA3 0.147 4.104 3.960 -0.004 0.000 0.216 201 G C 0.348 175.204 174.900 -0.074 0.000 0.999 201 G CA 0.196 45.261 45.100 -0.057 0.000 0.686 201 G HN 1.543 nan 8.290 nan 0.000 0.515 202 A N -0.096 122.685 122.820 -0.065 0.000 2.498 202 A HA 0.514 4.832 4.320 -0.004 0.000 0.239 202 A C 1.218 178.762 177.584 -0.066 0.000 1.068 202 A CA 0.887 52.882 52.037 -0.069 0.000 0.766 202 A CB 0.329 19.296 19.000 -0.054 0.000 1.003 202 A HN 0.267 nan 8.150 nan 0.000 0.497 203 D N 0.742 121.096 120.400 -0.076 0.000 2.301 203 D HA 0.140 4.777 4.640 -0.004 0.000 0.206 203 D C 0.188 176.459 176.300 -0.047 0.000 0.979 203 D CA 1.201 55.158 54.000 -0.071 0.000 0.874 203 D CB 0.231 40.974 40.800 -0.094 0.000 0.968 203 D HN 0.554 nan 8.370 nan 0.000 0.510 204 I N 0.834 121.377 120.570 -0.044 0.000 2.582 204 I HA 0.239 4.406 4.170 -0.004 0.000 0.292 204 I C -0.852 175.251 176.117 -0.023 0.000 1.066 204 I CA -0.891 60.392 61.300 -0.028 0.000 1.053 204 I CB 3.249 41.232 38.000 -0.030 0.000 1.241 204 I HN -0.406 nan 8.210 nan 0.000 0.421 205 V N 6.096 126.004 119.914 -0.011 0.000 2.444 205 V HA 0.400 4.517 4.120 -0.004 0.000 0.294 205 V C -0.125 175.970 176.094 0.001 0.000 1.022 205 V CA -0.483 61.814 62.300 -0.006 0.000 0.850 205 V CB 1.844 33.666 31.823 -0.001 0.000 0.992 205 V HN 0.672 nan 8.190 nan 0.000 0.426 206 M N 6.318 125.917 119.600 -0.001 0.000 2.129 206 M HA 0.521 4.999 4.480 -0.004 0.000 0.348 206 M C -1.251 175.051 176.300 0.004 0.000 1.116 206 M CA -0.582 54.718 55.300 -0.000 0.000 1.022 206 M CB 0.985 33.581 32.600 -0.006 0.000 1.599 206 M HN 0.515 nan 8.290 nan 0.000 0.449 207 L N 4.999 126.226 121.223 0.007 0.000 2.259 207 L HA 0.302 4.640 4.340 -0.004 0.000 0.288 207 L C -0.193 176.676 176.870 -0.003 0.000 1.051 207 L CA -0.609 54.239 54.840 0.013 0.000 0.824 207 L CB 0.386 42.465 42.059 0.034 0.000 1.206 207 L HN 0.513 nan 8.230 nan 0.000 0.429 208 D N 3.219 123.621 120.400 0.002 0.000 2.308 208 D HA 0.048 4.685 4.640 -0.004 0.000 0.251 208 D C 0.299 176.602 176.300 0.006 0.000 1.127 208 D CA 0.030 54.028 54.000 -0.003 0.000 0.876 208 D CB 0.685 41.489 40.800 0.006 0.000 1.176 208 D HN 0.450 nan 8.370 nan 0.000 0.446 209 N N 1.314 120.011 118.700 -0.006 0.000 2.666 209 N HA -0.228 4.510 4.740 -0.004 0.000 0.274 209 N C -1.030 174.511 175.510 0.053 0.000 1.043 209 N CA 0.342 53.404 53.050 0.020 0.000 0.782 209 N CB -0.524 37.975 38.487 0.021 0.000 0.912 209 N HN 0.347 nan 8.380 nan 0.000 0.556 210 L N -0.237 121.037 121.223 0.085 0.000 2.309 210 L HA 0.568 4.906 4.340 -0.004 0.000 0.261 210 L C 0.645 177.650 176.870 0.225 0.000 1.021 210 L CA -0.890 54.025 54.840 0.124 0.000 0.823 210 L CB 1.743 43.870 42.059 0.113 0.000 1.366 210 L HN 0.291 nan 8.230 nan 0.000 0.423 211 S N 0.054 115.866 115.700 0.185 0.000 2.624 211 S HA 0.315 4.782 4.470 -0.004 0.000 0.263 211 S C -2.046 172.685 174.600 0.219 0.000 1.287 211 S CA -0.867 57.441 58.200 0.182 0.000 0.990 211 S CB 0.930 64.180 63.200 0.085 0.000 0.950 211 S HN 0.418 nan 8.310 nan 0.000 0.561 212 P HA -0.131 nan 4.420 nan 0.000 0.216 212 P C 1.144 178.538 177.300 0.158 0.000 1.150 212 P CA 1.690 64.741 63.100 -0.081 0.000 0.837 212 P CB -0.096 31.425 31.700 -0.299 0.000 0.786 213 E N 0.079 120.317 120.200 0.064 0.000 2.046 213 E HA -0.153 4.195 4.350 -0.004 0.000 0.190 213 E C 1.877 178.464 176.600 -0.021 0.000 0.982 213 E CA 0.964 57.365 56.400 0.002 0.000 0.800 213 E CB -1.290 28.407 29.700 -0.006 0.000 0.756 213 E HN 0.228 nan 8.360 nan 0.000 0.449 214 E N 0.887 121.104 120.200 0.027 0.000 2.065 214 E HA -0.225 4.122 4.350 -0.004 0.000 0.201 214 E C 2.232 178.851 176.600 0.032 0.000 1.016 214 E CA 1.775 58.193 56.400 0.030 0.000 0.818 214 E CB -0.250 29.486 29.700 0.061 0.000 0.749 214 E HN 0.118 nan 8.360 nan 0.000 0.453 215 V N 1.351 121.333 119.914 0.114 0.000 2.295 215 V HA -0.302 3.815 4.120 -0.004 0.000 0.246 215 V C 2.405 178.479 176.094 -0.033 0.000 1.049 215 V CA 2.098 64.491 62.300 0.154 0.000 1.024 215 V CB -0.482 31.587 31.823 0.411 0.000 0.648 215 V HN 0.253 nan 8.190 nan 0.000 0.447 216 K N 0.103 120.319 120.400 -0.306 0.000 2.089 216 K HA -0.314 4.004 4.320 -0.004 0.000 0.210 216 K C 1.860 178.222 176.600 -0.398 0.000 1.048 216 K CA 2.507 58.278 56.287 -0.861 0.000 0.926 216 K CB -0.282 31.630 32.500 -0.980 0.000 0.714 216 K HN 0.598 nan 8.250 nan 0.000 0.448 217 D N -0.241 120.031 120.400 -0.213 0.000 2.144 217 D HA -0.056 4.581 4.640 -0.004 0.000 0.207 217 D C 1.891 178.140 176.300 -0.084 0.000 0.970 217 D CA 1.173 55.094 54.000 -0.131 0.000 0.853 217 D CB 0.044 40.794 40.800 -0.083 0.000 1.007 217 D HN 0.284 nan 8.370 nan 0.000 0.469 218 I N 0.636 121.175 120.570 -0.051 0.000 2.226 218 I HA -0.236 3.932 4.170 -0.004 0.000 0.245 218 I C 2.489 178.593 176.117 -0.020 0.000 1.100 218 I CA 1.295 62.581 61.300 -0.022 0.000 1.374 218 I CB -0.393 37.609 38.000 0.004 0.000 1.057 218 I HN 0.116 nan 8.210 nan 0.000 0.413 219 S N 0.925 116.613 115.700 -0.021 0.000 2.383 219 S HA -0.261 4.207 4.470 -0.004 0.000 0.229 219 S C 2.114 176.699 174.600 -0.025 0.000 1.030 219 S CA 1.233 59.433 58.200 -0.001 0.000 1.002 219 S CB -0.429 62.796 63.200 0.041 0.000 0.829 219 S HN 0.299 nan 8.310 nan 0.000 0.467 220 R N 1.639 122.099 120.500 -0.067 0.000 2.073 220 R HA 0.131 4.469 4.340 -0.004 0.000 0.234 220 R C 2.597 178.873 176.300 -0.041 0.000 1.134 220 R CA 1.535 57.595 56.100 -0.066 0.000 0.952 220 R CB -0.485 29.754 30.300 -0.102 0.000 0.850 220 R HN 0.461 nan 8.270 nan 0.000 0.433 221 R N -0.216 120.261 120.500 -0.038 0.000 2.092 221 R HA -0.031 4.306 4.340 -0.004 0.000 0.231 221 R C 2.345 178.636 176.300 -0.015 0.000 1.119 221 R CA 1.642 57.726 56.100 -0.025 0.000 0.970 221 R CB -0.424 29.861 30.300 -0.024 0.000 0.864 221 R HN 0.285 nan 8.270 nan 0.000 0.440 222 I N 1.170 121.733 120.570 -0.011 0.000 2.099 222 I HA -0.308 3.860 4.170 -0.004 0.000 0.239 222 I C 2.191 178.306 176.117 -0.003 0.000 1.066 222 I CA 1.351 62.649 61.300 -0.004 0.000 1.324 222 I CB -0.235 37.767 38.000 0.003 0.000 1.037 222 I HN 0.002 nan 8.210 nan 0.000 0.401 223 K N 0.455 120.854 120.400 -0.001 0.000 2.211 223 K HA -0.191 4.126 4.320 -0.004 0.000 0.204 223 K C 1.563 178.161 176.600 -0.003 0.000 1.047 223 K CA 1.346 57.633 56.287 0.001 0.000 0.935 223 K CB -0.585 31.916 32.500 0.002 0.000 0.728 223 K HN 0.344 nan 8.250 nan 0.000 0.452 224 D N 0.599 120.993 120.400 -0.009 0.000 2.183 224 D HA -0.072 4.565 4.640 -0.004 0.000 0.203 224 D C 1.850 178.146 176.300 -0.007 0.000 0.969 224 D CA 0.760 54.754 54.000 -0.010 0.000 0.842 224 D CB -0.021 40.770 40.800 -0.015 0.000 0.957 224 D HN 0.413 nan 8.370 nan 0.000 0.484 225 I N -2.925 117.642 120.570 -0.006 0.000 3.427 225 I HA 0.151 4.318 4.170 -0.004 0.000 0.288 225 I C 0.221 176.337 176.117 -0.003 0.000 1.249 225 I CA 0.209 61.506 61.300 -0.005 0.000 1.421 225 I CB 0.193 38.190 38.000 -0.006 0.000 1.086 225 I HN -0.214 nan 8.210 nan 0.000 0.448 226 N N 1.204 119.903 118.700 -0.001 0.000 3.049 226 N HA 0.188 4.925 4.740 -0.004 0.000 0.241 226 N C -2.503 173.010 175.510 0.004 0.000 1.323 226 N CA -1.147 51.904 53.050 0.001 0.000 0.824 226 N CB 1.266 39.751 38.487 -0.003 0.000 1.557 226 N HN -0.199 nan 8.380 nan 0.000 0.612 227 P HA 0.088 nan 4.420 nan 0.000 0.237 227 P C 0.411 177.721 177.300 0.017 0.000 1.178 227 P CA 0.547 63.655 63.100 0.013 0.000 0.766 227 P CB 0.363 32.071 31.700 0.014 0.000 0.876 228 N N -0.430 118.277 118.700 0.012 0.000 2.494 228 N HA -0.003 4.735 4.740 -0.004 0.000 0.182 228 N C 0.414 175.925 175.510 0.002 0.000 1.076 228 N CA 0.292 53.348 53.050 0.009 0.000 0.908 228 N CB -0.242 38.249 38.487 0.007 0.000 0.967 228 N HN 0.072 nan 8.380 nan 0.000 0.449 229 V N 2.316 122.230 119.914 0.001 0.000 2.572 229 V HA 0.074 4.192 4.120 -0.004 0.000 0.291 229 V C 0.740 176.839 176.094 0.009 0.000 1.039 229 V CA -0.195 62.103 62.300 -0.004 0.000 1.055 229 V CB 0.759 32.578 31.823 -0.005 0.000 0.969 229 V HN 0.047 nan 8.190 nan 0.000 0.482 230 I N 5.035 125.607 120.570 0.004 0.000 2.342 230 I HA 0.299 4.467 4.170 -0.004 0.000 0.291 230 I C -0.250 175.878 176.117 0.019 0.000 1.010 230 I CA -0.277 61.031 61.300 0.014 0.000 1.308 230 I CB 1.609 39.610 38.000 0.001 0.000 1.400 230 I HN 0.296 nan 8.210 nan 0.000 0.488 231 V N 6.321 126.258 119.914 0.039 0.000 2.398 231 V HA 0.323 4.441 4.120 -0.004 0.000 0.286 231 V C -0.059 176.063 176.094 0.047 0.000 1.026 231 V CA -0.571 61.756 62.300 0.045 0.000 0.868 231 V CB 1.481 33.344 31.823 0.066 0.000 0.982 231 V HN 0.726 nan 8.190 nan 0.000 0.443 232 E N 3.949 124.166 120.200 0.028 0.000 2.199 232 E HA 0.658 5.006 4.350 -0.004 0.000 0.269 232 E C -1.683 174.922 176.600 0.008 0.000 0.899 232 E CA -0.542 55.868 56.400 0.015 0.000 0.772 232 E CB 2.209 31.907 29.700 -0.003 0.000 1.155 232 E HN 0.447 nan 8.360 nan 0.000 0.408 233 V N 2.980 122.888 119.914 -0.009 0.000 2.483 233 V HA 0.523 4.640 4.120 -0.004 0.000 0.295 233 V C -0.369 175.663 176.094 -0.103 0.000 1.035 233 V CA -0.496 61.766 62.300 -0.064 0.000 0.896 233 V CB 1.704 33.466 31.823 -0.102 0.000 0.986 233 V HN 0.651 nan 8.190 nan 0.000 0.447 234 S N 2.059 117.690 115.700 -0.116 0.000 2.575 234 S HA 0.906 5.373 4.470 -0.004 0.000 0.278 234 S C -0.208 174.333 174.600 -0.098 0.000 1.139 234 S CA 0.315 58.459 58.200 -0.093 0.000 0.954 234 S CB 1.534 64.703 63.200 -0.051 0.000 1.054 234 S HN 1.389 nan 8.310 nan 0.000 0.483 235 G N 1.700 110.449 108.800 -0.085 0.000 2.335 235 G HA2 0.426 4.383 3.960 -0.004 0.000 0.291 235 G HA3 0.426 4.383 3.960 -0.004 0.000 0.291 235 G C -0.001 174.884 174.900 -0.024 0.000 1.261 235 G CA -0.007 45.059 45.100 -0.055 0.000 0.871 235 G HN 1.066 nan 8.290 nan 0.000 0.491 236 G N 0.010 108.813 108.800 0.005 0.000 3.562 236 G HA2 0.449 4.407 3.960 -0.004 0.000 0.279 236 G HA3 0.449 4.407 3.960 -0.004 0.000 0.279 236 G C 0.485 175.430 174.900 0.075 0.000 1.314 236 G CA -0.312 44.809 45.100 0.035 0.000 1.189 236 G HN 0.581 nan 8.290 nan 0.000 0.562 237 I N 2.564 123.183 120.570 0.082 0.000 2.741 237 I HA 0.036 4.204 4.170 -0.004 0.000 0.288 237 I C 1.468 177.731 176.117 0.243 0.000 1.192 237 I CA 0.062 61.452 61.300 0.150 0.000 1.426 237 I CB 0.470 38.547 38.000 0.128 0.000 1.367 237 I HN 0.186 nan 8.210 nan 0.000 0.563 238 T N 1.302 115.950 114.554 0.157 0.000 2.849 238 T HA 0.111 4.459 4.350 -0.004 0.000 0.284 238 T C 0.980 175.603 174.700 -0.129 0.000 1.004 238 T CA -0.673 61.495 62.100 0.114 0.000 1.021 238 T CB 1.535 70.428 68.868 0.042 0.000 1.013 238 T HN 0.731 nan 8.240 nan 0.000 0.527 239 E N 0.157 120.155 120.200 -0.336 0.000 2.160 239 E HA -0.217 4.131 4.350 -0.004 0.000 0.195 239 E C 1.615 177.979 176.600 -0.393 0.000 0.991 239 E CA 1.408 57.349 56.400 -0.765 0.000 0.810 239 E CB -0.015 29.386 29.700 -0.500 0.000 0.742 239 E HN 0.784 nan 8.360 nan 0.000 0.466 240 E N 0.296 120.375 120.200 -0.202 0.000 2.152 240 E HA -0.094 4.253 4.350 -0.004 0.000 0.192 240 E C 1.497 178.033 176.600 -0.107 0.000 0.983 240 E CA 0.917 57.240 56.400 -0.129 0.000 0.818 240 E CB 0.050 29.704 29.700 -0.076 0.000 0.758 240 E HN 0.184 nan 8.360 nan 0.000 0.467 241 N N -0.345 118.310 118.700 -0.075 0.000 2.353 241 N HA -0.020 4.718 4.740 -0.004 0.000 0.185 241 N C 1.416 176.938 175.510 0.019 0.000 1.098 241 N CA 0.136 53.179 53.050 -0.013 0.000 0.872 241 N CB 0.481 39.015 38.487 0.078 0.000 0.970 241 N HN 0.020 nan 8.380 nan 0.000 0.467 242 V N 1.089 120.979 119.914 -0.039 0.000 2.548 242 V HA -0.128 3.990 4.120 -0.004 0.000 0.249 242 V C 1.983 178.091 176.094 0.023 0.000 1.055 242 V CA 1.917 64.242 62.300 0.041 0.000 1.065 242 V CB -0.509 31.267 31.823 -0.078 0.000 0.681 242 V HN 0.377 nan 8.190 nan 0.000 0.462 243 S N -0.682 114.977 115.700 -0.069 0.000 2.555 243 S HA -0.007 4.461 4.470 -0.004 0.000 0.230 243 S C 1.793 176.282 174.600 -0.186 0.000 0.978 243 S CA 1.002 59.141 58.200 -0.103 0.000 0.934 243 S CB -0.460 62.679 63.200 -0.102 0.000 0.766 243 S HN 0.574 nan 8.310 nan 0.000 0.533 244 L N -0.683 120.420 121.223 -0.200 0.000 2.083 244 L HA -0.037 4.301 4.340 -0.004 0.000 0.209 244 L C 1.647 178.142 176.870 -0.625 0.000 1.083 244 L CA 1.358 55.972 54.840 -0.377 0.000 0.752 244 L CB -0.569 41.235 42.059 -0.425 0.000 0.899 244 L HN 0.382 nan 8.230 nan 0.000 0.433 245 Y N -1.680 118.429 120.300 -0.319 0.000 2.461 245 Y HA 0.023 4.570 4.550 -0.004 0.000 0.277 245 Y C 0.840 176.449 175.900 -0.486 0.000 1.182 245 Y CA -0.388 57.494 58.100 -0.364 0.000 1.276 245 Y CB -0.212 38.217 38.460 -0.052 0.000 1.087 245 Y HN 0.025 nan 8.280 nan 0.000 0.519 246 D N 0.805 120.970 120.400 -0.392 0.000 2.934 246 D HA 0.057 4.694 4.640 -0.004 0.000 0.237 246 D C -0.535 175.613 176.300 -0.254 0.000 1.158 246 D CA -0.000 53.880 54.000 -0.200 0.000 0.971 246 D CB -0.951 39.787 40.800 -0.104 0.000 1.123 246 D HN 0.034 nan 8.370 nan 0.000 0.467 247 F N 0.016 120.013 119.950 0.078 0.000 2.380 247 F HA 0.202 4.727 4.527 -0.004 0.000 0.325 247 F C 1.944 177.685 175.800 -0.099 0.000 1.136 247 F CA -0.701 57.298 58.000 -0.002 0.000 1.171 247 F CB 0.762 39.762 39.000 0.001 0.000 1.230 247 F HN 0.045 nan 8.300 nan 0.000 0.554 248 E N -0.607 119.564 120.200 -0.049 0.000 2.267 248 E HA -0.156 4.192 4.350 -0.004 0.000 0.197 248 E C 1.520 177.893 176.600 -0.379 0.000 0.998 248 E CA 1.539 57.604 56.400 -0.557 0.000 0.830 248 E CB -0.386 29.125 29.700 -0.316 0.000 0.751 248 E HN 0.719 nan 8.360 nan 0.000 0.491 249 T N -1.931 112.614 114.554 -0.015 0.000 3.144 249 T HA 0.220 4.567 4.350 -0.004 0.000 0.249 249 T C 0.377 175.170 174.700 0.154 0.000 1.089 249 T CA -0.383 61.753 62.100 0.060 0.000 0.989 249 T CB 0.162 69.046 68.868 0.027 0.000 0.992 249 T HN -0.147 nan 8.240 nan 0.000 0.540 250 V N 1.955 122.015 119.914 0.243 0.000 2.495 250 V HA 0.355 4.472 4.120 -0.004 0.000 0.298 250 V C 0.079 176.338 176.094 0.275 0.000 1.031 250 V CA -0.742 61.705 62.300 0.244 0.000 0.871 250 V CB 2.003 33.985 31.823 0.265 0.000 0.988 250 V HN 0.264 nan 8.190 nan 0.000 0.432 251 D N 2.352 122.846 120.400 0.158 0.000 2.323 251 D HA 0.142 4.779 4.640 -0.004 0.000 0.218 251 D C 0.042 176.351 176.300 0.015 0.000 0.973 251 D CA 1.057 55.101 54.000 0.073 0.000 0.890 251 D CB 1.444 42.276 40.800 0.052 0.000 1.011 251 D HN 0.331 nan 8.370 nan 0.000 0.499 252 V N 1.717 121.651 119.914 0.034 0.000 2.733 252 V HA 0.368 4.485 4.120 -0.004 0.000 0.306 252 V C -0.595 175.509 176.094 0.018 0.000 1.084 252 V CA -0.686 61.621 62.300 0.011 0.000 0.905 252 V CB 2.956 34.776 31.823 -0.004 0.000 1.010 252 V HN -0.070 nan 8.190 nan 0.000 0.424 253 I N 3.885 124.464 120.570 0.015 0.000 2.389 253 I HA 0.516 4.683 4.170 -0.004 0.000 0.288 253 I C 0.096 176.206 176.117 -0.011 0.000 0.999 253 I CA -0.227 61.075 61.300 0.004 0.000 1.129 253 I CB 2.169 40.193 38.000 0.041 0.000 1.288 253 I HN 0.744 nan 8.210 nan 0.000 0.444 254 S N 3.882 119.558 115.700 -0.040 0.000 2.475 254 S HA 0.656 5.124 4.470 -0.004 0.000 0.298 254 S C -0.499 174.060 174.600 -0.069 0.000 1.119 254 S CA -0.638 57.527 58.200 -0.058 0.000 1.085 254 S CB 1.978 65.146 63.200 -0.054 0.000 1.028 254 S HN 0.540 nan 8.310 nan 0.000 0.489 255 S N 1.331 116.970 115.700 -0.101 0.000 2.594 255 S HA 0.432 4.900 4.470 -0.004 0.000 0.296 255 S C 0.948 175.473 174.600 -0.125 0.000 1.124 255 S CA -0.177 57.966 58.200 -0.095 0.000 1.011 255 S CB 1.332 64.473 63.200 -0.098 0.000 1.016 255 S HN 1.086 nan 8.310 nan 0.000 0.485 256 S N 4.534 120.194 115.700 -0.067 0.000 2.447 256 S HA -0.035 4.432 4.470 -0.004 0.000 0.233 256 S C 1.461 176.025 174.600 -0.059 0.000 1.006 256 S CA 0.227 58.394 58.200 -0.055 0.000 0.957 256 S CB -0.239 62.947 63.200 -0.024 0.000 0.773 256 S HN 0.694 nan 8.310 nan 0.000 0.507 257 R N 0.663 121.127 120.500 -0.060 0.000 2.328 257 R HA 0.230 4.568 4.340 -0.004 0.000 0.207 257 R C 1.459 177.690 176.300 -0.116 0.000 1.056 257 R CA 0.180 56.259 56.100 -0.035 0.000 1.016 257 R CB -1.323 29.026 30.300 0.081 0.000 0.872 257 R HN 0.389 nan 8.270 nan 0.000 0.471 258 L N 0.036 121.125 121.223 -0.222 0.000 2.072 258 L HA -0.070 4.267 4.340 -0.004 0.000 0.205 258 L C 2.043 178.871 176.870 -0.069 0.000 1.079 258 L CA 2.135 56.856 54.840 -0.200 0.000 0.752 258 L CB -0.826 41.081 42.059 -0.254 0.000 0.906 258 L HN 0.252 nan 8.230 nan 0.000 0.436 259 T N -5.496 109.025 114.554 -0.055 0.000 3.001 259 T HA 0.157 4.504 4.350 -0.004 0.000 0.251 259 T C 1.267 175.966 174.700 -0.001 0.000 1.040 259 T CA 0.026 62.114 62.100 -0.020 0.000 0.985 259 T CB 0.209 69.061 68.868 -0.028 0.000 1.011 259 T HN -0.021 nan 8.240 nan 0.000 0.509 260 L N 0.610 121.833 121.223 0.001 0.000 2.664 260 L HA 0.420 4.757 4.340 -0.004 0.000 0.233 260 L C 0.933 177.821 176.870 0.030 0.000 1.113 260 L CA 0.166 55.013 54.840 0.012 0.000 0.896 260 L CB -0.154 41.908 42.059 0.005 0.000 1.163 260 L HN 0.328 nan 8.230 nan 0.000 0.497 261 Q N 1.614 121.442 119.800 0.047 0.000 2.337 261 Q HA -0.026 4.312 4.340 -0.004 0.000 0.270 261 Q C 0.235 176.297 176.000 0.103 0.000 1.002 261 Q CA 0.077 55.925 55.803 0.076 0.000 0.888 261 Q CB 0.619 29.418 28.738 0.101 0.000 1.222 261 Q HN 0.221 nan 8.270 nan 0.000 0.400 262 E N 2.461 122.720 120.200 0.097 0.000 2.608 262 E HA -0.065 4.283 4.350 -0.004 0.000 0.259 262 E C -0.825 175.889 176.600 0.191 0.000 0.951 262 E CA -0.288 56.177 56.400 0.108 0.000 0.945 262 E CB 0.572 30.324 29.700 0.087 0.000 0.916 262 E HN 0.364 nan 8.360 nan 0.000 0.477 263 V N 6.793 126.783 119.914 0.127 0.000 2.617 263 V HA -0.140 3.978 4.120 -0.004 0.000 0.304 263 V C 0.670 176.864 176.094 0.166 0.000 1.040 263 V CA 1.023 63.381 62.300 0.098 0.000 1.149 263 V CB -0.339 31.489 31.823 0.008 0.000 0.914 263 V HN 0.716 nan 8.190 nan 0.000 0.487 264 F N 2.707 122.676 119.950 0.032 0.000 2.856 264 F HA 0.514 5.038 4.527 -0.004 0.000 0.338 264 F C 0.027 175.846 175.800 0.030 0.000 1.100 264 F CA -0.535 57.483 58.000 0.030 0.000 1.150 264 F CB -0.059 38.965 39.000 0.040 0.000 1.101 264 F HN 0.162 nan 8.300 nan 0.000 0.548 265 V N 2.557 122.151 119.914 -0.535 0.000 2.461 265 V HA 0.215 4.332 4.120 -0.004 0.000 0.275 265 V C -0.714 175.267 176.094 -0.189 0.000 1.047 265 V CA -0.315 61.778 62.300 -0.344 0.000 0.955 265 V CB 1.031 32.637 31.823 -0.361 0.000 0.988 265 V HN 0.188 nan 8.190 nan 0.000 0.471 266 D N 4.889 125.218 120.400 -0.119 0.000 2.280 266 D HA 0.626 5.264 4.640 -0.004 0.000 0.236 266 D C -0.872 175.352 176.300 -0.128 0.000 1.082 266 D CA -0.038 53.907 54.000 -0.091 0.000 0.834 266 D CB 0.984 41.764 40.800 -0.035 0.000 1.100 266 D HN 0.387 nan 8.370 nan 0.000 0.486 267 L N 2.420 123.563 121.223 -0.134 0.000 2.445 267 L HA 0.574 4.912 4.340 -0.004 0.000 0.262 267 L C -0.432 176.384 176.870 -0.090 0.000 0.974 267 L CA -0.607 54.144 54.840 -0.149 0.000 0.822 267 L CB 2.260 44.182 42.059 -0.229 0.000 1.339 267 L HN 0.469 nan 8.230 nan 0.000 0.409 268 S N 1.647 117.307 115.700 -0.067 0.000 2.627 268 S HA 0.811 5.279 4.470 -0.004 0.000 0.283 268 S C -1.346 173.237 174.600 -0.028 0.000 1.127 268 S CA -0.831 57.344 58.200 -0.041 0.000 0.863 268 S CB 2.324 65.506 63.200 -0.030 0.000 1.121 268 S HN 0.395 nan 8.310 nan 0.000 0.479 269 L N 1.590 122.802 121.223 -0.018 0.000 2.298 269 L HA 0.592 4.929 4.340 -0.004 0.000 0.284 269 L C -0.456 176.406 176.870 -0.014 0.000 1.013 269 L CA -0.164 54.670 54.840 -0.010 0.000 0.824 269 L CB 1.101 43.156 42.059 -0.007 0.000 1.221 269 L HN 0.961 nan 8.230 nan 0.000 0.418 270 E N 6.055 126.249 120.200 -0.010 0.000 2.155 270 E HA 0.335 4.683 4.350 -0.004 0.000 0.264 270 E C -0.935 175.629 176.600 -0.060 0.000 0.886 270 E CA -0.648 55.734 56.400 -0.029 0.000 0.752 270 E CB 1.090 30.778 29.700 -0.020 0.000 1.133 270 E HN 0.643 nan 8.360 nan 0.000 0.414 271 I N 4.214 124.746 120.570 -0.063 0.000 2.618 271 I HA -0.028 4.139 4.170 -0.004 0.000 0.284 271 I C 0.529 176.574 176.117 -0.121 0.000 1.146 271 I CA 0.001 61.252 61.300 -0.081 0.000 1.425 271 I CB 0.751 38.717 38.000 -0.057 0.000 1.383 271 I HN 0.501 nan 8.210 nan 0.000 0.562 272 Q N 6.175 125.875 119.800 -0.167 0.000 2.227 272 Q HA 0.531 4.869 4.340 -0.004 0.000 0.245 272 Q C -0.473 175.456 176.000 -0.118 0.000 0.926 272 Q CA -0.514 55.170 55.803 -0.198 0.000 0.895 272 Q CB 2.210 30.759 28.738 -0.315 0.000 1.230 272 Q HN 0.501 nan 8.270 nan 0.000 0.450 273 R N 0.000 120.440 120.500 -0.099 0.000 2.786 273 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 273 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 273 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535