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 1bq1_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFAIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.664 176.600 0.106 0.000 0.988 2 K CA 0.000 56.353 56.287 0.110 0.000 0.838 2 K CB 0.000 32.548 32.500 0.081 0.000 1.064 3 Q N -0.029 119.848 119.800 0.128 0.000 2.124 3 Q HA -0.208 nan 4.340 nan 0.000 0.202 3 Q C 1.990 178.080 176.000 0.150 0.000 0.977 3 Q CA 2.976 58.831 55.803 0.087 0.000 0.850 3 Q CB -0.308 28.406 28.738 -0.041 0.000 0.901 3 Q HN 0.399 8.762 8.270 0.156 0.000 0.429 4 Y N -0.826 119.532 120.300 0.097 0.000 2.220 4 Y HA -0.300 nan 4.550 nan 0.000 0.291 4 Y C 0.807 176.708 175.900 0.002 0.000 1.129 4 Y CA 3.082 61.207 58.100 0.042 0.000 1.161 4 Y CB -0.501 37.980 38.460 0.035 0.000 0.997 4 Y HN -0.121 8.353 8.280 0.363 0.024 0.522 5 L N -1.807 119.410 121.223 -0.010 0.000 2.141 5 L HA -0.397 nan 4.340 nan 0.000 0.209 5 L C 2.200 178.997 176.870 -0.121 0.000 1.094 5 L CA 2.547 57.317 54.840 -0.117 0.000 0.763 5 L CB -0.467 41.604 42.059 0.020 0.000 0.908 5 L HN -0.401 7.930 8.230 0.168 0.000 0.437 6 E N -0.425 119.742 120.200 -0.055 0.000 2.077 6 E HA -0.367 nan 4.350 nan 0.000 0.193 6 E C 2.634 179.179 176.600 -0.092 0.000 0.989 6 E CA 3.193 59.568 56.400 -0.042 0.000 0.800 6 E CB -0.120 29.586 29.700 0.009 0.000 0.746 6 E HN -0.192 8.166 8.360 -0.005 0.000 0.452 7 L N 0.198 121.333 121.223 -0.148 0.000 2.046 7 L HA -0.308 nan 4.340 nan 0.000 0.208 7 L C 1.415 178.117 176.870 -0.281 0.000 1.077 7 L CA 3.275 57.943 54.840 -0.287 0.000 0.747 7 L CB -0.238 41.612 42.059 -0.348 0.000 0.896 7 L HN -0.603 7.560 8.230 -0.112 0.000 0.432 8 M N -2.070 117.332 119.600 -0.330 0.000 2.108 8 M HA -0.578 nan 4.480 nan 0.000 0.261 8 M C 2.239 178.433 176.300 -0.177 0.000 1.066 8 M CA 4.249 59.384 55.300 -0.276 0.000 1.107 8 M CB -0.542 31.862 32.600 -0.326 0.000 1.356 8 M HN -0.419 7.619 8.290 -0.420 0.000 0.406 9 Q N -1.119 118.594 119.800 -0.145 0.000 2.124 9 Q HA -0.314 nan 4.340 nan 0.000 0.202 9 Q C 1.940 177.900 176.000 -0.067 0.000 0.977 9 Q CA 3.144 58.896 55.803 -0.085 0.000 0.850 9 Q CB -0.566 28.139 28.738 -0.055 0.000 0.901 9 Q HN -0.246 7.928 8.270 -0.159 0.000 0.429 10 K N 0.025 120.374 120.400 -0.085 0.000 2.057 10 K HA -0.299 nan 4.320 nan 0.000 0.206 10 K C 2.116 178.680 176.600 -0.060 0.000 1.050 10 K CA 3.469 59.717 56.287 -0.064 0.000 0.935 10 K CB -0.039 32.408 32.500 -0.088 0.000 0.715 10 K HN -0.406 7.678 8.250 -0.114 0.098 0.439 11 V N 0.276 120.137 119.914 -0.088 0.000 2.287 11 V HA -0.436 nan 4.120 nan 0.000 0.248 11 V C 2.305 178.381 176.094 -0.031 0.000 1.053 11 V CA 4.322 66.588 62.300 -0.056 0.000 1.027 11 V CB -0.754 31.031 31.823 -0.064 0.000 0.646 11 V HN -0.099 8.014 8.190 -0.129 0.000 0.447 12 L N -2.747 118.452 121.223 -0.040 0.000 2.141 12 L HA -0.386 nan 4.340 nan 0.000 0.209 12 L C 2.037 178.911 176.870 0.008 0.000 1.094 12 L CA 2.972 57.806 54.840 -0.010 0.000 0.763 12 L CB -0.563 41.486 42.059 -0.017 0.000 0.908 12 L HN -0.109 8.081 8.230 -0.067 0.000 0.437 13 D N -1.510 118.890 120.400 -0.001 0.000 2.183 13 D HA -0.051 nan 4.640 nan 0.000 0.205 13 D C 1.049 177.354 176.300 0.009 0.000 0.962 13 D CA 2.184 56.189 54.000 0.009 0.000 0.849 13 D CB 0.608 41.411 40.800 0.006 0.000 0.978 13 D HN -0.116 8.139 8.370 -0.016 0.106 0.488 14 E N -3.187 117.017 120.200 0.006 0.000 2.887 14 E HA 0.275 nan 4.350 nan 0.000 0.206 14 E C 0.168 176.777 176.600 0.014 0.000 0.983 14 E CA -0.774 55.633 56.400 0.012 0.000 1.141 14 E CB 0.428 30.138 29.700 0.017 0.000 1.061 14 E HN 0.024 8.384 8.360 -0.001 0.000 0.468 15 G N 0.430 109.236 108.800 0.010 0.000 2.477 15 G HA2 0.233 nan 3.960 nan 0.000 0.304 15 G HA3 0.233 nan 3.960 nan 0.000 0.304 15 G C -0.695 174.209 174.900 0.007 0.000 1.175 15 G CA -0.561 44.545 45.100 0.011 0.000 0.907 15 G HN -0.610 7.684 8.290 0.006 0.000 0.509 16 T N 1.314 115.870 114.554 0.003 0.000 2.888 16 T HA 0.232 nan 4.350 nan 0.000 0.284 16 T C -0.298 174.391 174.700 -0.019 0.000 1.017 16 T CA -0.485 61.611 62.100 -0.006 0.000 1.022 16 T CB 2.041 70.905 68.868 -0.007 0.000 1.013 16 T HN 0.106 8.246 8.240 0.009 0.105 0.465 17 Q N 2.808 122.595 119.800 -0.022 0.000 2.293 17 Q HA 0.121 nan 4.340 nan 0.000 0.263 17 Q C -0.802 175.172 176.000 -0.044 0.000 1.002 17 Q CA 0.737 56.521 55.803 -0.033 0.000 0.910 17 Q CB 0.636 29.360 28.738 -0.024 0.000 1.185 17 Q HN 0.309 8.569 8.270 -0.016 0.000 0.401 18 K N 3.676 124.036 120.400 -0.067 0.000 2.328 18 K HA 0.362 nan 4.320 nan 0.000 0.246 18 K C -1.532 175.016 176.600 -0.087 0.000 0.955 18 K CA -1.410 54.832 56.287 -0.076 0.000 0.817 18 K CB 3.654 36.098 32.500 -0.094 0.000 1.208 18 K HN 0.517 8.610 8.250 -0.082 0.108 0.432 19 N N 0.720 119.380 118.700 -0.066 0.000 2.478 19 N HA 0.204 nan 4.740 nan 0.000 0.275 19 N C -1.694 173.777 175.510 -0.065 0.000 1.221 19 N CA -0.427 52.592 53.050 -0.052 0.000 0.979 19 N CB 1.066 39.537 38.487 -0.026 0.000 1.202 19 N HN 0.081 8.425 8.380 -0.059 0.000 0.564 20 D N -3.200 117.179 120.400 -0.035 0.000 2.643 20 D HA 0.050 nan 4.640 nan 0.000 0.283 20 D C 0.163 176.479 176.300 0.027 0.000 1.242 20 D CA -0.828 53.158 54.000 -0.024 0.000 0.863 20 D CB 1.241 42.003 40.800 -0.064 0.000 1.382 20 D HN -0.055 8.308 8.370 -0.011 0.000 0.444 21 R N -0.126 120.402 120.500 0.046 0.000 2.113 21 R HA -0.261 nan 4.340 nan 0.000 0.244 21 R C 0.746 177.095 176.300 0.081 0.000 1.142 21 R CA 2.857 58.998 56.100 0.069 0.000 0.953 21 R CB -0.129 30.225 30.300 0.090 0.000 0.860 21 R HN 0.495 8.787 8.270 0.036 0.000 0.438 22 T N -6.729 107.890 114.554 0.110 0.000 3.227 22 T HA 0.100 nan 4.350 nan 0.000 0.257 22 T C 1.418 176.165 174.700 0.079 0.000 1.162 22 T CA -0.356 61.806 62.100 0.104 0.000 1.051 22 T CB -0.373 68.573 68.868 0.129 0.000 0.953 22 T HN -0.132 8.314 8.240 0.133 -0.125 0.535 23 G N 1.370 110.211 108.800 0.069 0.000 2.220 23 G HA2 -0.447 nan 3.960 nan 0.000 0.269 23 G HA3 -0.447 nan 3.960 nan 0.000 0.269 23 G C 0.297 175.233 174.900 0.059 0.000 0.977 23 G CA 1.653 46.783 45.100 0.050 0.000 0.634 23 G HN 0.106 8.225 8.290 0.066 0.211 0.539 24 T N 2.110 116.725 114.554 0.101 0.000 2.777 24 T HA -0.189 nan 4.350 nan 0.000 0.266 24 T C 0.014 174.776 174.700 0.103 0.000 1.040 24 T CA 2.816 64.991 62.100 0.125 0.000 1.141 24 T CB 0.424 69.411 68.868 0.197 0.000 0.868 24 T HN -0.371 7.927 8.240 0.132 0.020 0.444 25 G N 1.309 110.143 108.800 0.057 0.000 3.209 25 G HA2 -0.302 nan 3.960 nan 0.000 0.686 25 G HA3 -0.302 nan 3.960 nan 0.000 0.686 25 G C -2.281 172.553 174.900 -0.110 0.000 1.065 25 G CA -0.181 44.906 45.100 -0.022 0.000 0.812 25 G HN -0.443 8.204 8.290 0.057 -0.322 0.573 26 T N -0.986 113.446 114.554 -0.204 0.000 2.906 26 T HA 0.968 nan 4.350 nan 0.000 0.295 26 T C -1.459 173.147 174.700 -0.156 0.000 1.075 26 T CA -2.382 59.534 62.100 -0.307 0.000 1.005 26 T CB 3.632 72.155 68.868 -0.574 0.000 1.136 26 T HN 0.811 8.860 8.240 -0.152 0.100 0.498 27 L N 0.662 121.821 121.223 -0.107 0.000 2.295 27 L HA 0.803 nan 4.340 nan 0.000 0.285 27 L C -2.181 174.677 176.870 -0.019 0.000 1.035 27 L CA -1.162 53.651 54.840 -0.045 0.000 0.806 27 L CB 2.334 44.382 42.059 -0.019 0.000 1.214 27 L HN 0.727 8.777 8.230 -0.120 0.108 0.426 28 S N 3.383 119.083 115.700 0.000 0.000 2.546 28 S HA 0.855 nan 4.470 nan 0.000 0.274 28 S C -1.776 172.858 174.600 0.058 0.000 1.121 28 S CA -1.562 56.666 58.200 0.046 0.000 0.887 28 S CB 2.084 65.302 63.200 0.029 0.000 1.094 28 S HN 0.605 8.889 8.310 -0.008 0.021 0.474 29 I N -2.520 118.104 120.570 0.090 0.000 3.002 29 I HA 0.491 nan 4.170 nan 0.000 0.310 29 I C -2.563 173.677 176.117 0.206 0.000 1.087 29 I CA -1.493 59.875 61.300 0.113 0.000 1.017 29 I CB 3.303 41.347 38.000 0.073 0.000 1.226 29 I HN 0.730 9.001 8.210 0.101 0.000 0.443 30 F N 4.036 123.998 119.950 0.020 0.000 2.482 30 F HA 0.373 nan 4.527 nan 0.000 0.331 30 F C -0.210 175.600 175.800 0.016 0.000 1.115 30 F CA -1.343 56.665 58.000 0.013 0.000 0.955 30 F CB 1.947 40.951 39.000 0.006 0.000 1.136 30 F HN 0.052 8.508 8.300 0.260 0.000 0.452 31 G N 8.709 117.240 108.800 -0.448 0.000 3.421 31 G HA2 -0.378 nan 3.960 nan 0.000 0.656 31 G HA3 -0.378 nan 3.960 nan 0.000 0.656 31 G C -2.858 171.982 174.900 -0.100 0.000 1.007 31 G CA 0.299 45.160 45.100 -0.398 0.000 0.811 31 G HN 0.293 8.289 8.290 -0.490 0.000 0.433 32 H N 2.127 121.058 119.070 -0.233 0.000 3.064 32 H HA 0.262 nan 4.556 nan 0.000 0.352 32 H C -2.726 172.520 175.328 -0.136 0.000 1.260 32 H CA -0.627 55.362 56.048 -0.099 0.000 1.160 32 H CB 3.905 33.698 29.762 0.052 0.000 1.879 32 H HN -0.448 7.684 8.280 -0.246 0.000 0.544 33 Q N 3.406 122.869 119.800 -0.563 0.000 2.379 33 Q HA 0.808 nan 4.340 nan 0.000 0.278 33 Q C -1.908 173.900 176.000 -0.321 0.000 1.068 33 Q CA -1.078 54.531 55.803 -0.322 0.000 0.816 33 Q CB 3.722 32.286 28.738 -0.291 0.000 1.387 33 Q HN 0.227 7.875 8.270 -1.036 0.000 0.413 34 M N 0.401 119.927 119.600 -0.124 0.000 2.520 34 M HA 0.461 nan 4.480 nan 0.000 0.280 34 M C -3.084 172.997 176.300 -0.365 0.000 1.232 34 M CA -0.445 54.718 55.300 -0.229 0.000 0.892 34 M CB 3.877 36.388 32.600 -0.148 0.000 1.728 34 M HN 0.680 8.948 8.290 -0.037 0.000 0.475 35 R N 0.562 120.783 120.500 -0.465 0.000 2.562 35 R HA 0.769 nan 4.340 nan 0.000 0.298 35 R C -1.224 174.753 176.300 -0.538 0.000 0.961 35 R CA -0.874 54.995 56.100 -0.385 0.000 0.881 35 R CB 2.974 33.151 30.300 -0.205 0.000 1.159 35 R HN 0.246 8.260 8.270 -0.426 0.000 0.450 36 F N 4.958 124.936 119.950 0.046 0.000 2.477 36 F HA 0.178 nan 4.527 nan 0.000 0.335 36 F C -1.646 174.202 175.800 0.080 0.000 1.130 36 F CA -1.363 56.685 58.000 0.079 0.000 0.948 36 F CB 2.148 41.225 39.000 0.129 0.000 1.154 36 F HN 0.934 9.314 8.300 0.133 0.000 0.439 37 N N 4.346 123.164 118.700 0.197 0.000 2.401 37 N HA 0.156 nan 4.740 nan 0.000 0.255 37 N C 1.183 176.790 175.510 0.161 0.000 1.110 37 N CA -0.685 52.454 53.050 0.148 0.000 0.949 37 N CB 0.328 38.872 38.487 0.095 0.000 1.110 37 N HN 0.640 9.115 8.380 0.158 0.000 0.490 38 L N 5.914 127.230 121.223 0.154 0.000 2.187 38 L HA -0.290 nan 4.340 nan 0.000 0.213 38 L C 2.036 178.988 176.870 0.138 0.000 1.100 38 L CA 2.640 57.564 54.840 0.141 0.000 0.765 38 L CB -1.053 41.057 42.059 0.086 0.000 0.904 38 L HN 0.701 9.022 8.230 0.152 0.000 0.437 39 Q N -2.115 117.748 119.800 0.104 0.000 2.364 39 Q HA -0.282 nan 4.340 nan 0.000 0.207 39 Q C 1.443 177.503 176.000 0.099 0.000 0.970 39 Q CA 2.414 58.275 55.803 0.096 0.000 0.888 39 Q CB -0.638 28.143 28.738 0.071 0.000 0.951 39 Q HN -0.276 8.243 8.270 0.094 -0.193 0.469 40 D N -2.963 117.500 120.400 0.104 0.000 2.277 40 D HA 0.045 nan 4.640 nan 0.000 0.208 40 D C -0.224 176.138 176.300 0.103 0.000 0.962 40 D CA 1.329 55.387 54.000 0.096 0.000 0.865 40 D CB 1.433 42.291 40.800 0.097 0.000 0.939 40 D HN -0.354 7.934 8.370 0.113 0.150 0.510 41 G N -2.255 106.620 108.800 0.124 0.000 2.350 41 G HA2 -0.122 nan 3.960 nan 0.000 0.305 41 G HA3 -0.122 nan 3.960 nan 0.000 0.305 41 G C -2.011 172.979 174.900 0.150 0.000 1.479 41 G CA -0.415 44.765 45.100 0.134 0.000 0.949 41 G HN -0.781 7.561 8.290 0.137 0.030 0.651 42 F N 2.261 122.205 119.950 -0.010 0.000 2.502 42 F HA 0.196 nan 4.527 nan 0.000 0.371 42 F C -0.950 174.780 175.800 -0.117 0.000 1.083 42 F CA -2.649 55.305 58.000 -0.076 0.000 1.174 42 F CB 2.221 41.112 39.000 -0.181 0.000 1.096 42 F HN 0.180 8.625 8.300 0.242 0.000 0.545 43 P HA -0.052 nan 4.420 nan 0.000 0.235 43 P C -2.107 174.840 177.300 -0.589 0.000 1.765 43 P CA -0.219 62.553 63.100 -0.547 0.000 1.034 43 P CB -1.490 29.811 31.700 -0.664 0.000 1.984 44 L N 1.738 122.749 121.223 -0.353 0.000 2.296 44 L HA 0.161 nan 4.340 nan 0.000 0.286 44 L C -0.855 175.939 176.870 -0.128 0.000 1.023 44 L CA -0.901 53.773 54.840 -0.277 0.000 0.812 44 L CB 2.146 44.056 42.059 -0.248 0.000 1.223 44 L HN -0.451 7.615 8.230 -0.205 0.040 0.421 45 V N 6.141 125.962 119.914 -0.155 0.000 2.644 45 V HA -0.041 nan 4.120 nan 0.000 0.305 45 V C 0.795 176.969 176.094 0.133 0.000 1.053 45 V CA 1.071 63.321 62.300 -0.083 0.000 1.186 45 V CB 0.554 32.219 31.823 -0.263 0.000 0.895 45 V HN 0.272 8.315 8.190 -0.245 0.000 0.490 46 T N 0.164 114.810 114.554 0.153 0.000 3.010 46 T HA 0.055 nan 4.350 nan 0.000 0.257 46 T C 1.396 176.232 174.700 0.226 0.000 1.020 46 T CA 1.610 63.827 62.100 0.195 0.000 0.938 46 T CB 0.251 69.224 68.868 0.175 0.000 1.049 46 T HN 0.112 8.420 8.240 0.113 0.000 0.522 47 T N -2.164 112.499 114.554 0.182 0.000 3.148 47 T HA -0.041 nan 4.350 nan 0.000 0.253 47 T C -1.309 173.439 174.700 0.080 0.000 1.134 47 T CA 1.328 63.498 62.100 0.118 0.000 1.051 47 T CB -0.876 68.011 68.868 0.032 0.000 0.959 47 T HN 0.107 8.429 8.240 0.136 0.000 0.525 48 K N -1.770 118.685 120.400 0.090 0.000 2.546 48 K HA 0.424 nan 4.320 nan 0.000 0.264 48 K C -1.836 174.808 176.600 0.073 0.000 0.937 48 K CA -1.875 54.455 56.287 0.071 0.000 0.833 48 K CB 2.829 35.339 32.500 0.017 0.000 1.378 48 K HN -0.957 7.299 8.250 0.089 0.047 0.432 49 R N 2.185 122.726 120.500 0.067 0.000 2.370 49 R HA -0.006 nan 4.340 nan 0.000 0.309 49 R C -0.112 176.276 176.300 0.146 0.000 1.059 49 R CA 0.594 56.749 56.100 0.092 0.000 0.981 49 R CB 0.198 30.527 30.300 0.048 0.000 0.972 49 R HN -0.035 8.246 8.270 0.063 0.027 0.437 50 C N 6.953 126.394 119.300 0.236 0.000 2.364 50 C HA 0.199 nan 4.460 nan 0.000 0.356 50 C C 0.037 175.151 174.990 0.206 0.000 1.201 50 C CA -0.763 58.357 59.018 0.170 0.000 2.227 50 C CB 1.013 28.783 27.740 0.049 0.000 2.387 50 C HN 0.381 8.832 8.230 0.369 0.000 0.546 51 H N 4.904 124.012 119.070 0.064 0.000 2.821 51 H HA 0.094 nan 4.556 nan 0.000 0.262 51 H C 0.021 175.318 175.328 -0.052 0.000 1.402 51 H CA -0.900 55.179 56.048 0.051 0.000 1.293 51 H CB -0.105 29.720 29.762 0.105 0.000 1.533 51 H HN 0.364 8.812 8.280 0.281 0.000 0.528 52 L N 6.755 127.874 121.223 -0.174 0.000 2.191 52 L HA -0.268 nan 4.340 nan 0.000 0.212 52 L C 0.743 177.442 176.870 -0.284 0.000 1.103 52 L CA 1.908 56.577 54.840 -0.286 0.000 0.769 52 L CB 0.280 42.172 42.059 -0.278 0.000 0.908 52 L HN 0.293 8.480 8.230 -0.071 0.000 0.438 53 R N -1.448 118.876 120.500 -0.295 0.000 2.113 53 R HA -0.454 nan 4.340 nan 0.000 0.244 53 R C 2.158 178.381 176.300 -0.128 0.000 1.142 53 R CA 3.447 59.464 56.100 -0.137 0.000 0.953 53 R CB -0.743 29.348 30.300 -0.348 0.000 0.860 53 R HN 0.293 8.348 8.270 -0.320 0.023 0.438 54 S N -1.198 114.324 115.700 -0.297 0.000 2.406 54 S HA -0.178 nan 4.470 nan 0.000 0.228 54 S C 1.997 176.568 174.600 -0.049 0.000 1.020 54 S CA 3.858 62.047 58.200 -0.019 0.000 0.965 54 S CB -0.247 63.086 63.200 0.221 0.000 0.798 54 S HN -0.637 7.296 8.310 -0.629 0.000 0.488 55 I N 2.945 123.331 120.570 -0.307 0.000 2.142 55 I HA -0.471 nan 4.170 nan 0.000 0.240 55 I C 1.625 177.595 176.117 -0.244 0.000 1.078 55 I CA 3.712 64.778 61.300 -0.391 0.000 1.343 55 I CB -0.211 37.437 38.000 -0.586 0.000 1.046 55 I HN -0.979 6.907 8.210 -0.395 0.087 0.405 56 I N -0.692 119.728 120.570 -0.249 0.000 2.127 56 I HA -0.704 nan 4.170 nan 0.000 0.241 56 I C 2.014 178.065 176.117 -0.109 0.000 1.075 56 I CA 4.683 65.827 61.300 -0.260 0.000 1.334 56 I CB -0.509 37.340 38.000 -0.252 0.000 1.040 56 I HN -0.206 7.851 8.210 -0.254 0.000 0.405 57 H N -1.453 117.658 119.070 0.067 0.000 2.389 57 H HA -0.297 nan 4.556 nan 0.000 0.299 57 H C 2.607 178.018 175.328 0.138 0.000 1.081 57 H CA 3.784 59.922 56.048 0.149 0.000 1.345 57 H CB -0.227 29.552 29.762 0.028 0.000 1.393 57 H HN -0.481 7.806 8.280 0.011 0.000 0.520 58 E N 0.266 120.530 120.200 0.107 0.000 2.085 58 E HA -0.361 nan 4.350 nan 0.000 0.194 58 E C 2.317 178.710 176.600 -0.344 0.000 0.994 58 E CA 3.045 59.406 56.400 -0.065 0.000 0.801 58 E CB 0.009 29.672 29.700 -0.063 0.000 0.743 58 E HN -0.338 8.071 8.360 0.082 0.000 0.453 59 L N -0.001 121.084 121.223 -0.229 0.000 2.027 59 L HA -0.288 nan 4.340 nan 0.000 0.206 59 L C 1.876 178.783 176.870 0.061 0.000 1.074 59 L CA 3.168 57.940 54.840 -0.112 0.000 0.745 59 L CB -0.086 41.914 42.059 -0.099 0.000 0.898 59 L HN -0.412 7.721 8.230 -0.161 0.000 0.433 60 L N -2.385 118.898 121.223 0.099 0.000 2.046 60 L HA -0.458 nan 4.340 nan 0.000 0.208 60 L C 2.022 178.955 176.870 0.106 0.000 1.077 60 L CA 3.096 58.030 54.840 0.157 0.000 0.747 60 L CB -0.736 41.456 42.059 0.222 0.000 0.896 60 L HN -0.304 7.971 8.230 0.075 0.000 0.432 61 W N 0.185 121.384 121.300 -0.168 0.000 2.335 61 W HA -0.433 nan 4.660 nan 0.000 0.311 61 W C 1.729 178.220 176.519 -0.048 0.000 1.213 61 W CA 4.111 61.305 57.345 -0.251 0.000 1.274 61 W CB -0.226 29.154 29.460 -0.134 0.000 1.148 61 W HN -0.091 8.256 8.180 0.278 0.000 0.498 62 F N -2.285 117.572 119.950 -0.154 0.000 2.091 62 F HA -0.428 nan 4.527 nan 0.000 0.299 62 F C 3.008 178.699 175.800 -0.182 0.000 1.103 62 F CA 2.344 60.081 58.000 -0.437 0.000 1.228 62 F CB -0.799 37.868 39.000 -0.555 0.000 0.984 62 F HN -0.165 8.136 8.300 0.002 0.000 0.477 63 L N -2.106 119.299 121.223 0.303 0.000 2.201 63 L HA -0.430 nan 4.340 nan 0.000 0.212 63 L C 1.862 178.916 176.870 0.307 0.000 1.105 63 L CA 2.662 57.766 54.840 0.439 0.000 0.775 63 L CB -0.741 41.592 42.059 0.456 0.000 0.913 63 L HN -0.176 8.232 8.230 0.296 0.000 0.440 64 Q N -2.737 117.129 119.800 0.110 0.000 2.226 64 Q HA -0.305 nan 4.340 nan 0.000 0.204 64 Q C 1.286 177.237 176.000 -0.081 0.000 0.975 64 Q CA 2.167 57.962 55.803 -0.012 0.000 0.866 64 Q CB 0.313 29.001 28.738 -0.083 0.000 0.915 64 Q HN -0.261 7.953 8.270 0.079 0.103 0.440 65 G N -2.604 106.136 108.800 -0.101 0.000 2.159 65 G HA2 -0.397 nan 3.960 nan 0.000 0.227 65 G HA3 -0.397 nan 3.960 nan 0.000 0.227 65 G C -1.019 173.743 174.900 -0.230 0.000 0.986 65 G CA -0.147 44.871 45.100 -0.136 0.000 0.651 65 G HN -0.485 7.593 8.290 -0.080 0.164 0.523 66 D N 0.705 120.897 120.400 -0.347 0.000 2.256 66 D HA 0.136 nan 4.640 nan 0.000 0.250 66 D C -0.285 175.635 176.300 -0.632 0.000 1.093 66 D CA -0.561 53.217 54.000 -0.369 0.000 0.882 66 D CB 1.971 42.638 40.800 -0.222 0.000 1.185 66 D HN -0.715 7.424 8.370 -0.385 0.000 0.437 67 T N -2.454 111.929 114.554 -0.286 0.000 3.182 67 T HA 0.148 nan 4.350 nan 0.000 0.277 67 T C -0.870 173.897 174.700 0.111 0.000 1.013 67 T CA -1.745 60.220 62.100 -0.226 0.000 0.900 67 T CB -0.408 68.346 68.868 -0.189 0.000 1.098 67 T HN 0.137 8.282 8.240 -0.158 0.000 0.543 68 N N 1.184 120.053 118.700 0.281 0.000 2.354 68 N HA 0.481 nan 4.740 nan 0.000 0.287 68 N C 0.699 176.409 175.510 0.334 0.000 1.016 68 N CA -1.468 51.733 53.050 0.251 0.000 0.871 68 N CB 3.064 41.638 38.487 0.145 0.000 1.299 68 N HN -0.456 8.404 8.380 0.320 -0.287 0.482 69 I N 0.188 120.829 120.570 0.119 0.000 3.241 69 I HA -0.136 nan 4.170 nan 0.000 0.280 69 I C 0.294 176.273 176.117 -0.230 0.000 1.320 69 I CA 1.611 62.815 61.300 -0.161 0.000 1.413 69 I CB -1.078 36.733 38.000 -0.315 0.000 1.060 69 I HN 0.422 8.685 8.210 0.089 0.000 0.500 70 A N 2.053 124.848 122.820 -0.042 0.000 1.884 70 A HA -0.456 nan 4.320 nan 0.000 0.219 70 A C 1.098 178.698 177.584 0.027 0.000 1.197 70 A CA 3.365 55.415 52.037 0.022 0.000 0.637 70 A CB -1.477 17.574 19.000 0.084 0.000 0.827 70 A HN 0.066 8.493 8.150 0.031 -0.258 0.450 71 Y N -1.438 118.844 120.300 -0.030 0.000 2.102 71 Y HA -0.481 nan 4.550 nan 0.000 0.280 71 Y C 1.722 177.510 175.900 -0.186 0.000 1.178 71 Y CA 3.740 61.809 58.100 -0.052 0.000 1.146 71 Y CB -0.260 38.243 38.460 0.071 0.000 0.968 71 Y HN -0.358 8.073 8.280 0.252 0.000 0.504 72 L N -3.862 117.139 121.223 -0.370 0.000 2.046 72 L HA -0.533 nan 4.340 nan 0.000 0.208 72 L C 2.421 179.135 176.870 -0.260 0.000 1.077 72 L CA 3.055 57.626 54.840 -0.449 0.000 0.747 72 L CB -0.693 41.064 42.059 -0.504 0.000 0.896 72 L HN -0.747 7.277 8.230 -0.325 0.012 0.432 73 H N -0.234 118.678 119.070 -0.263 0.000 2.321 73 H HA -0.359 nan 4.556 nan 0.000 0.300 73 H C 2.862 178.059 175.328 -0.218 0.000 1.087 73 H CA 3.190 59.127 56.048 -0.185 0.000 1.319 73 H CB 0.319 30.017 29.762 -0.107 0.000 1.379 73 H HN 0.120 8.235 8.280 -0.118 0.094 0.501 74 E N -1.190 118.935 120.200 -0.125 0.000 2.515 74 E HA -0.197 nan 4.350 nan 0.000 0.201 74 E C 0.445 176.857 176.600 -0.313 0.000 1.071 74 E CA 1.988 58.276 56.400 -0.187 0.000 0.880 74 E CB -0.868 28.744 29.700 -0.148 0.000 0.828 74 E HN 0.218 8.510 8.360 -0.112 0.000 0.540 75 N N -1.341 117.084 118.700 -0.457 0.000 2.234 75 N HA 0.158 nan 4.740 nan 0.000 0.227 75 N C -1.609 173.651 175.510 -0.416 0.000 1.151 75 N CA -0.522 52.172 53.050 -0.594 0.000 0.865 75 N CB 0.710 38.508 38.487 -1.149 0.000 1.066 75 N HN -0.658 7.265 8.380 -0.463 0.180 0.515 76 N N -2.439 116.109 118.700 -0.253 0.000 2.747 76 N HA -0.458 nan 4.740 nan 0.000 0.249 76 N C -1.288 174.180 175.510 -0.071 0.000 1.107 76 N CA 1.634 54.597 53.050 -0.145 0.000 0.707 76 N CB -0.984 37.433 38.487 -0.117 0.000 1.054 76 N HN -0.021 8.026 8.380 -0.241 0.188 0.555 77 V N -0.655 119.214 119.914 -0.076 0.000 2.370 77 V HA 0.249 nan 4.120 nan 0.000 0.283 77 V C -0.292 175.854 176.094 0.086 0.000 1.023 77 V CA -0.206 62.103 62.300 0.015 0.000 0.857 77 V CB 0.381 32.179 31.823 -0.043 0.000 0.985 77 V HN -0.015 7.970 8.190 -0.133 0.125 0.443 78 T N 1.169 115.793 114.554 0.117 0.000 3.085 78 T HA 0.301 nan 4.350 nan 0.000 0.264 78 T C 1.512 176.306 174.700 0.157 0.000 1.019 78 T CA 0.512 62.707 62.100 0.159 0.000 0.910 78 T CB -0.047 68.879 68.868 0.098 0.000 1.059 78 T HN 0.328 8.631 8.240 0.104 0.000 0.542 79 I N -4.308 116.349 120.570 0.145 0.000 2.502 79 I HA -0.249 nan 4.170 nan 0.000 0.258 79 I C 0.006 176.205 176.117 0.137 0.000 1.172 79 I CA 2.557 63.911 61.300 0.090 0.000 1.430 79 I CB -0.440 37.575 38.000 0.025 0.000 1.086 79 I HN -0.256 7.983 8.210 0.148 0.059 0.440 80 W N -2.546 118.873 121.300 0.199 0.000 2.966 80 W HA 0.249 nan 4.660 nan 0.000 0.406 80 W C 0.281 176.982 176.519 0.304 0.000 1.027 80 W CA -0.700 56.862 57.345 0.362 0.000 1.930 80 W CB 0.803 30.406 29.460 0.238 0.000 1.144 80 W HN -0.634 7.714 8.180 0.367 0.053 0.626 81 D N 1.351 121.945 120.400 0.324 0.000 2.144 81 D HA -0.264 nan 4.640 nan 0.000 0.199 81 D C 2.262 178.599 176.300 0.062 0.000 0.984 81 D CA 3.596 57.703 54.000 0.177 0.000 0.834 81 D CB -0.580 40.304 40.800 0.140 0.000 0.955 81 D HN -0.180 8.293 8.370 0.272 0.060 0.465 82 E N -0.990 119.114 120.200 -0.159 0.000 2.265 82 E HA -0.207 nan 4.350 nan 0.000 0.196 82 E C 1.152 177.418 176.600 -0.556 0.000 0.996 82 E CA 2.491 58.547 56.400 -0.574 0.000 0.832 82 E CB -0.614 28.310 29.700 -1.294 0.000 0.756 82 E HN 0.342 8.617 8.360 -0.107 0.021 0.491 83 W N -4.223 117.190 121.300 0.188 0.000 3.177 83 W HA 0.125 nan 4.660 nan 0.000 0.309 83 W C -0.151 176.492 176.519 0.208 0.000 1.224 83 W CA -0.160 57.321 57.345 0.228 0.000 1.718 83 W CB 0.677 30.360 29.460 0.373 0.000 1.078 83 W HN -0.711 7.672 8.180 0.421 0.051 0.618 84 A N -0.333 122.676 122.820 0.314 0.000 2.371 84 A HA 0.004 nan 4.320 nan 0.000 0.257 84 A C -0.279 177.380 177.584 0.126 0.000 1.089 84 A CA -0.299 51.866 52.037 0.214 0.000 0.794 84 A CB 0.809 19.910 19.000 0.168 0.000 1.029 84 A HN -0.629 7.505 8.150 0.255 0.169 0.488 85 D N 3.702 124.165 120.400 0.104 0.000 2.398 85 D HA -0.014 nan 4.640 nan 0.000 0.264 85 D C 1.129 177.462 176.300 0.056 0.000 1.263 85 D CA -0.780 53.262 54.000 0.070 0.000 1.037 85 D CB 0.424 41.260 40.800 0.061 0.000 1.101 85 D HN 0.012 8.450 8.370 0.114 0.000 0.551 86 E N -0.951 119.275 120.200 0.043 0.000 2.160 86 E HA -0.247 nan 4.350 nan 0.000 0.195 86 E C 0.410 177.034 176.600 0.040 0.000 0.991 86 E CA 3.314 59.736 56.400 0.037 0.000 0.810 86 E CB -0.370 29.347 29.700 0.028 0.000 0.742 86 E HN 0.617 9.001 8.360 0.040 0.000 0.466 87 N N -3.395 115.329 118.700 0.041 0.000 2.268 87 N HA 0.117 nan 4.740 nan 0.000 0.204 87 N C 0.213 175.750 175.510 0.046 0.000 1.124 87 N CA -0.370 52.704 53.050 0.040 0.000 0.838 87 N CB -0.340 38.168 38.487 0.034 0.000 0.994 87 N HN -0.294 8.383 8.380 0.040 -0.272 0.489 88 G N -1.155 107.674 108.800 0.049 0.000 2.184 88 G HA2 -0.442 nan 3.960 nan 0.000 0.264 88 G HA3 -0.442 nan 3.960 nan 0.000 0.264 88 G C -1.018 173.924 174.900 0.071 0.000 0.975 88 G CA 0.391 45.517 45.100 0.043 0.000 0.642 88 G HN 0.171 8.319 8.290 0.052 0.173 0.536 89 D N 1.160 121.602 120.400 0.071 0.000 2.302 89 D HA 0.318 nan 4.640 nan 0.000 0.248 89 D C -0.290 176.064 176.300 0.090 0.000 1.094 89 D CA 1.047 55.089 54.000 0.071 0.000 0.897 89 D CB 0.785 41.611 40.800 0.044 0.000 1.200 89 D HN -0.342 8.149 8.370 0.059 -0.085 0.429 90 L N 0.204 121.474 121.223 0.078 0.000 2.693 90 L HA 0.183 nan 4.340 nan 0.000 0.235 90 L C -0.756 176.127 176.870 0.022 0.000 1.127 90 L CA -0.591 54.300 54.840 0.085 0.000 0.914 90 L CB 0.892 42.980 42.059 0.048 0.000 1.193 90 L HN -0.058 8.208 8.230 0.060 0.000 0.502 91 G N -1.639 107.156 108.800 -0.009 0.000 2.796 91 G HA2 -0.329 nan 3.960 nan 0.000 0.571 91 G HA3 -0.329 nan 3.960 nan 0.000 0.571 91 G C -2.350 172.491 174.900 -0.099 0.000 1.370 91 G CA -0.704 44.370 45.100 -0.044 0.000 0.856 91 G HN -0.353 7.937 8.290 -0.000 0.000 0.538 92 P HA 0.017 nan 4.420 nan 0.000 0.237 92 P C -0.691 176.479 177.300 -0.216 0.000 1.701 92 P CA -0.165 62.839 63.100 -0.161 0.000 0.955 92 P CB -1.677 29.927 31.700 -0.160 0.000 1.937 93 V N -8.090 111.676 119.914 -0.247 0.000 3.894 93 V HA -0.030 nan 4.120 nan 0.000 0.268 93 V C 0.745 176.598 176.094 -0.401 0.000 0.956 93 V CA -1.847 60.239 62.300 -0.356 0.000 0.843 93 V CB 0.507 32.125 31.823 -0.342 0.000 1.198 93 V HN -0.272 7.727 8.190 -0.221 0.059 0.393 94 Y N 0.845 120.902 120.300 -0.405 0.000 1.929 94 Y HA -0.577 nan 4.550 nan 0.000 0.247 94 Y C 2.033 177.389 175.900 -0.908 0.000 1.176 94 Y CA 3.974 61.613 58.100 -0.769 0.000 1.075 94 Y CB -0.966 36.623 38.460 -1.452 0.000 0.907 94 Y HN 0.218 7.939 8.280 -0.932 0.000 0.499 95 G N -3.712 104.668 108.800 -0.701 0.000 2.469 95 G HA2 -0.482 nan 3.960 nan 0.000 0.220 95 G HA3 -0.482 nan 3.960 nan 0.000 0.220 95 G C 1.221 175.986 174.900 -0.224 0.000 1.136 95 G CA 1.878 46.682 45.100 -0.493 0.000 0.759 95 G HN 0.538 8.416 8.290 -0.687 0.000 0.562 96 K N 0.839 121.116 120.400 -0.206 0.000 2.076 96 K HA -0.158 nan 4.320 nan 0.000 0.204 96 K C 2.168 178.784 176.600 0.027 0.000 1.051 96 K CA 2.280 58.512 56.287 -0.091 0.000 0.949 96 K CB -0.248 32.178 32.500 -0.124 0.000 0.726 96 K HN -0.472 7.582 8.250 -0.280 0.028 0.443 97 Q N -1.143 118.688 119.800 0.051 0.000 2.123 97 Q HA -0.230 nan 4.340 nan 0.000 0.199 97 Q C 2.882 179.170 176.000 0.481 0.000 0.966 97 Q CA 2.543 58.504 55.803 0.263 0.000 0.845 97 Q CB -0.424 28.490 28.738 0.294 0.000 0.907 97 Q HN -0.514 7.643 8.270 -0.057 0.079 0.439 98 W N -0.981 120.414 121.300 0.159 0.000 2.381 98 W HA -0.221 nan 4.660 nan 0.000 0.301 98 W C 2.122 178.732 176.519 0.152 0.000 1.205 98 W CA 2.249 59.695 57.345 0.167 0.000 1.285 98 W CB -0.601 28.965 29.460 0.178 0.000 1.133 98 W HN 0.534 8.940 8.180 0.375 0.000 0.521 99 R N -4.918 115.789 120.500 0.344 0.000 2.265 99 R HA 0.073 nan 4.340 nan 0.000 0.194 99 R C 0.353 176.748 176.300 0.158 0.000 0.931 99 R CA -0.356 55.868 56.100 0.206 0.000 1.032 99 R CB 0.503 30.859 30.300 0.092 0.000 0.980 99 R HN -0.753 7.692 8.270 0.291 0.000 0.497 100 A N -1.793 121.145 122.820 0.197 0.000 3.455 100 A HA 0.164 nan 4.320 nan 0.000 0.225 100 A C -1.844 175.946 177.584 0.342 0.000 1.052 100 A CA -0.457 51.721 52.037 0.236 0.000 1.005 100 A CB 0.427 19.488 19.000 0.103 0.000 1.318 100 A HN 0.182 8.462 8.150 0.218 0.000 0.639 101 W N 3.026 124.399 121.300 0.122 0.000 2.347 101 W HA 0.038 nan 4.660 nan 0.000 0.333 101 W C -2.781 173.732 176.519 -0.010 0.000 1.383 101 W CA -0.283 57.100 57.345 0.063 0.000 1.283 101 W CB 0.364 29.849 29.460 0.043 0.000 1.253 101 W HN 0.036 8.477 8.180 0.436 0.000 0.563 102 P HA 0.298 nan 4.420 nan 0.000 0.285 102 P C -1.685 175.563 177.300 -0.087 0.000 1.259 102 P CA -0.518 62.396 63.100 -0.310 0.000 0.794 102 P CB 0.879 32.388 31.700 -0.318 0.000 0.940 103 T N 0.459 114.959 114.554 -0.091 0.000 2.944 103 T HA 0.490 nan 4.350 nan 0.000 0.284 103 T C 0.105 174.791 174.700 -0.023 0.000 1.010 103 T CA -3.084 59.033 62.100 0.029 0.000 1.025 103 T CB -0.197 68.690 68.868 0.031 0.000 1.079 103 T HN -0.024 8.068 8.240 -0.248 0.000 0.516 104 P HA -0.016 nan 4.420 nan 0.000 0.222 104 P C -0.935 176.360 177.300 -0.009 0.000 1.147 104 P CA 1.665 64.762 63.100 -0.004 0.000 0.790 104 P CB -0.213 31.495 31.700 0.013 0.000 0.780 105 D N -5.639 114.758 120.400 -0.005 0.000 2.336 105 D HA 0.022 nan 4.640 nan 0.000 0.228 105 D C 0.685 176.982 176.300 -0.005 0.000 1.120 105 D CA -0.878 53.121 54.000 -0.002 0.000 0.839 105 D CB -0.783 40.020 40.800 0.006 0.000 0.932 105 D HN -0.335 7.994 8.370 0.001 0.041 0.509 106 G N 0.068 108.853 108.800 -0.025 0.000 2.217 106 G HA2 -0.406 nan 3.960 nan 0.000 0.246 106 G HA3 -0.406 nan 3.960 nan 0.000 0.246 106 G C -0.291 174.608 174.900 -0.002 0.000 0.990 106 G CA 0.136 45.230 45.100 -0.010 0.000 0.627 106 G HN -0.367 7.833 8.290 -0.043 0.064 0.522 107 R N -0.669 119.820 120.500 -0.017 0.000 2.574 107 R HA 0.151 nan 4.340 nan 0.000 0.266 107 R C -1.377 174.880 176.300 -0.071 0.000 1.157 107 R CA -0.637 55.483 56.100 0.033 0.000 1.187 107 R CB 1.309 31.634 30.300 0.041 0.000 1.179 107 R HN -0.209 8.142 8.270 -0.024 -0.095 0.600 108 H N -2.415 116.696 119.070 0.068 0.000 2.865 108 H HA 0.502 nan 4.556 nan 0.000 0.362 108 H C -0.999 174.391 175.328 0.102 0.000 1.114 108 H CA -0.413 55.691 56.048 0.095 0.000 1.208 108 H CB 2.936 32.734 29.762 0.060 0.000 1.727 108 H HN 0.037 8.433 8.280 0.193 0.000 0.534 109 I N 4.092 124.801 120.570 0.231 0.000 2.378 109 I HA 0.012 nan 4.170 nan 0.000 0.291 109 I C -1.549 174.668 176.117 0.168 0.000 0.992 109 I CA -1.290 60.100 61.300 0.150 0.000 1.154 109 I CB 2.201 40.239 38.000 0.064 0.000 1.315 109 I HN 0.755 9.030 8.210 0.291 0.110 0.448 110 D N 7.266 127.742 120.400 0.127 0.000 2.422 110 D HA 0.113 nan 4.640 nan 0.000 0.227 110 D C 0.321 176.688 176.300 0.113 0.000 1.190 110 D CA -1.555 52.528 54.000 0.138 0.000 0.905 110 D CB 0.047 40.916 40.800 0.116 0.000 1.034 110 D HN 0.495 8.928 8.370 0.105 0.000 0.507 111 Q N 5.282 125.148 119.800 0.109 0.000 2.224 111 Q HA -0.265 nan 4.340 nan 0.000 0.203 111 Q C 2.393 178.406 176.000 0.022 0.000 0.970 111 Q CA 3.025 58.835 55.803 0.012 0.000 0.865 111 Q CB 0.208 28.917 28.738 -0.049 0.000 0.922 111 Q HN 0.192 8.563 8.270 0.167 0.000 0.445 112 I N -1.175 119.475 120.570 0.133 0.000 2.286 112 I HA -0.295 nan 4.170 nan 0.000 0.245 112 I C 1.788 177.987 176.117 0.138 0.000 1.104 112 I CA 2.552 63.942 61.300 0.150 0.000 1.397 112 I CB -1.110 37.092 38.000 0.337 0.000 1.072 112 I HN -0.235 8.166 8.210 0.212 -0.063 0.417 113 T N 2.184 116.869 114.554 0.218 0.000 2.821 113 T HA -0.184 nan 4.350 nan 0.000 0.267 113 T C 1.875 176.615 174.700 0.066 0.000 1.046 113 T CA 5.088 67.288 62.100 0.167 0.000 1.139 113 T CB -0.188 68.811 68.868 0.219 0.000 0.871 113 T HN -0.247 8.473 8.240 0.287 -0.308 0.454 114 T N 1.200 115.779 114.554 0.042 0.000 2.746 114 T HA -0.258 nan 4.350 nan 0.000 0.267 114 T C 1.617 176.303 174.700 -0.023 0.000 1.039 114 T CA 4.022 66.123 62.100 0.001 0.000 1.142 114 T CB -0.884 67.972 68.868 -0.020 0.000 0.866 114 T HN -0.175 8.101 8.240 0.059 0.000 0.444 115 V N 2.900 122.794 119.914 -0.033 0.000 2.332 115 V HA -0.342 nan 4.120 nan 0.000 0.248 115 V C 1.673 177.712 176.094 -0.092 0.000 1.055 115 V CA 4.342 66.610 62.300 -0.053 0.000 1.038 115 V CB -1.053 30.750 31.823 -0.034 0.000 0.651 115 V HN -0.415 7.760 8.190 -0.026 0.000 0.450 116 L N -0.950 120.221 121.223 -0.087 0.000 2.046 116 L HA -0.434 nan 4.340 nan 0.000 0.208 116 L C 1.724 178.553 176.870 -0.069 0.000 1.077 116 L CA 3.456 58.234 54.840 -0.104 0.000 0.747 116 L CB -0.507 41.502 42.059 -0.084 0.000 0.896 116 L HN -0.228 7.969 8.230 -0.055 0.000 0.432 117 N N -1.178 117.500 118.700 -0.037 0.000 2.120 117 N HA -0.382 nan 4.740 nan 0.000 0.188 117 N C 2.589 178.077 175.510 -0.036 0.000 1.024 117 N CA 3.223 56.257 53.050 -0.027 0.000 0.852 117 N CB -0.459 38.022 38.487 -0.010 0.000 1.003 117 N HN -0.108 8.258 8.380 -0.023 0.000 0.424 118 Q N 0.481 120.256 119.800 -0.042 0.000 2.084 118 Q HA -0.288 nan 4.340 nan 0.000 0.202 118 Q C 2.748 178.717 176.000 -0.053 0.000 0.978 118 Q CA 3.316 59.094 55.803 -0.042 0.000 0.844 118 Q CB 0.099 28.815 28.738 -0.037 0.000 0.898 118 Q HN -0.075 8.170 8.270 -0.042 0.000 0.426 119 L N -1.566 119.610 121.223 -0.078 0.000 2.131 119 L HA -0.314 nan 4.340 nan 0.000 0.210 119 L C 2.029 178.855 176.870 -0.073 0.000 1.092 119 L CA 2.793 57.579 54.840 -0.091 0.000 0.759 119 L CB -0.295 41.672 42.059 -0.152 0.000 0.903 119 L HN 0.067 8.241 8.230 -0.093 0.000 0.435 120 K N -2.081 118.281 120.400 -0.063 0.000 2.076 120 K HA -0.184 nan 4.320 nan 0.000 0.204 120 K C 1.486 178.063 176.600 -0.039 0.000 1.051 120 K CA 2.460 58.718 56.287 -0.049 0.000 0.949 120 K CB 0.424 32.900 32.500 -0.041 0.000 0.726 120 K HN -0.320 7.890 8.250 -0.066 0.000 0.443 121 N N -3.273 115.405 118.700 -0.036 0.000 2.368 121 N HA 0.044 nan 4.740 nan 0.000 0.178 121 N C -0.341 175.151 175.510 -0.030 0.000 1.076 121 N CA 1.378 54.411 53.050 -0.029 0.000 0.889 121 N CB 1.330 39.803 38.487 -0.023 0.000 1.040 121 N HN -0.322 8.036 8.380 -0.038 0.000 0.463 122 D N -1.332 119.047 120.400 -0.035 0.000 3.100 122 D HA 0.467 nan 4.640 nan 0.000 0.350 122 D C -1.530 174.745 176.300 -0.042 0.000 1.310 122 D CA -2.198 51.782 54.000 -0.034 0.000 0.741 122 D CB 0.086 40.870 40.800 -0.027 0.000 1.248 122 D HN -0.027 8.221 8.370 -0.039 0.099 0.527 123 P HA -0.124 nan 4.420 nan 0.000 0.226 123 P C -0.440 176.807 177.300 -0.088 0.000 1.146 123 P CA 1.600 64.659 63.100 -0.068 0.000 0.773 123 P CB 0.045 31.700 31.700 -0.076 0.000 0.772 124 D N -3.500 116.852 120.400 -0.080 0.000 2.328 124 D HA 0.027 nan 4.640 nan 0.000 0.221 124 D C 0.197 176.468 176.300 -0.048 0.000 1.072 124 D CA -0.157 53.788 54.000 -0.093 0.000 0.850 124 D CB -0.352 40.402 40.800 -0.076 0.000 0.922 124 D HN -0.074 8.212 8.370 -0.063 0.046 0.516 125 S N 0.381 116.064 115.700 -0.027 0.000 2.566 125 S HA -0.148 nan 4.470 nan 0.000 0.280 125 S C -0.083 174.533 174.600 0.026 0.000 1.343 125 S CA 0.416 58.614 58.200 -0.004 0.000 1.036 125 S CB 0.443 63.639 63.200 -0.006 0.000 0.866 125 S HN -0.349 7.871 8.310 -0.034 0.070 0.526 126 R N 4.828 125.349 120.500 0.035 0.000 2.427 126 R HA 0.137 nan 4.340 nan 0.000 0.262 126 R C 0.001 176.331 176.300 0.049 0.000 0.943 126 R CA 0.566 56.705 56.100 0.064 0.000 1.081 126 R CB -0.148 30.186 30.300 0.056 0.000 1.166 126 R HN 0.457 8.738 8.270 0.020 0.000 0.534 127 R N -1.466 119.050 120.500 0.026 0.000 2.629 127 R HA 0.134 nan 4.340 nan 0.000 0.386 127 R C -0.915 175.373 176.300 -0.020 0.000 1.071 127 R CA -0.597 55.502 56.100 -0.001 0.000 1.104 127 R CB 0.749 31.037 30.300 -0.020 0.000 1.370 127 R HN -0.445 7.752 8.270 0.022 0.086 0.574 128 I N 2.561 123.144 120.570 0.021 0.000 2.227 128 I HA -0.043 nan 4.170 nan 0.000 0.297 128 I C -1.841 174.278 176.117 0.004 0.000 1.173 128 I CA 0.268 61.591 61.300 0.038 0.000 1.356 128 I CB -1.404 36.665 38.000 0.116 0.000 1.485 128 I HN 0.164 8.407 8.210 0.056 0.000 0.604 129 I N 6.123 126.596 120.570 -0.162 0.000 2.740 129 I HA 0.599 nan 4.170 nan 0.000 0.303 129 I C -1.325 174.433 176.117 -0.598 0.000 1.044 129 I CA -1.165 59.887 61.300 -0.413 0.000 1.064 129 I CB 3.859 41.602 38.000 -0.429 0.000 1.249 129 I HN -0.410 7.686 8.210 -0.156 0.021 0.433 130 V N 5.414 124.735 119.914 -0.988 0.000 2.638 130 V HA 0.510 nan 4.120 nan 0.000 0.306 130 V C -2.144 173.416 176.094 -0.890 0.000 1.052 130 V CA -1.365 60.339 62.300 -0.994 0.000 0.885 130 V CB 3.097 34.019 31.823 -1.502 0.000 0.999 130 V HN 0.552 8.037 8.190 -1.175 0.000 0.424 131 S N 5.653 121.091 115.700 -0.436 0.000 2.500 131 S HA 0.512 nan 4.470 nan 0.000 0.301 131 S C -1.008 173.861 174.600 0.447 0.000 1.092 131 S CA -1.667 56.513 58.200 -0.035 0.000 1.030 131 S CB 1.873 65.073 63.200 0.000 0.000 1.031 131 S HN 0.297 8.757 8.310 -0.351 -0.361 0.483 132 A N 6.316 129.491 122.820 0.592 0.000 2.252 132 A HA 0.228 nan 4.320 nan 0.000 0.213 132 A C -0.413 177.439 177.584 0.447 0.000 1.188 132 A CA -0.077 52.289 52.037 0.549 0.000 0.863 132 A CB 1.244 20.549 19.000 0.508 0.000 0.893 132 A HN 1.107 9.507 8.150 0.594 0.106 0.495 133 W N 0.638 122.168 121.300 0.384 0.000 2.110 133 W HA -0.063 nan 4.660 nan 0.000 0.450 133 W C -1.943 174.743 176.519 0.278 0.000 0.893 133 W CA -0.431 57.079 57.345 0.276 0.000 1.688 133 W CB -0.697 28.936 29.460 0.288 0.000 1.779 133 W HN -0.720 7.890 8.180 0.789 0.044 0.300 134 N N 6.380 124.952 118.700 -0.212 0.000 2.558 134 N HA 0.092 nan 4.740 nan 0.000 0.233 134 N C 0.777 176.033 175.510 -0.424 0.000 1.038 134 N CA -1.323 51.448 53.050 -0.465 0.000 0.934 134 N CB 0.315 38.187 38.487 -1.025 0.000 1.175 134 N HN -0.358 7.812 8.380 -0.289 0.037 0.512 135 V N 5.979 125.751 119.914 -0.235 0.000 2.278 135 V HA -0.393 nan 4.120 nan 0.000 0.251 135 V C 1.564 177.543 176.094 -0.191 0.000 1.062 135 V CA 3.226 65.404 62.300 -0.202 0.000 1.038 135 V CB -0.351 31.479 31.823 0.011 0.000 0.646 135 V HN 0.188 8.364 8.190 -0.022 0.000 0.447 136 G N -3.804 104.898 108.800 -0.164 0.000 2.776 136 G HA2 -0.166 nan 3.960 nan 0.000 0.209 136 G HA3 -0.166 nan 3.960 nan 0.000 0.209 136 G C -0.111 174.674 174.900 -0.191 0.000 1.145 136 G CA 0.858 45.871 45.100 -0.145 0.000 0.791 136 G HN -0.405 7.911 8.290 -0.157 -0.120 0.530 137 E N -1.792 118.248 120.200 -0.266 0.000 2.641 137 E HA 0.213 nan 4.350 nan 0.000 0.224 137 E C 1.341 177.793 176.600 -0.247 0.000 0.951 137 E CA -0.938 55.313 56.400 -0.248 0.000 1.102 137 E CB 1.030 30.553 29.700 -0.296 0.000 1.091 137 E HN -0.387 7.605 8.360 -0.323 0.174 0.507 138 L N -0.107 120.939 121.223 -0.294 0.000 2.129 138 L HA -0.397 nan 4.340 nan 0.000 0.212 138 L C 1.585 178.346 176.870 -0.182 0.000 1.087 138 L CA 3.361 58.016 54.840 -0.308 0.000 0.757 138 L CB -0.413 41.406 42.059 -0.401 0.000 0.896 138 L HN -0.771 7.272 8.230 -0.312 0.000 0.434 139 D N -2.116 118.202 120.400 -0.135 0.000 2.310 139 D HA -0.202 nan 4.640 nan 0.000 0.212 139 D C 0.919 177.182 176.300 -0.063 0.000 0.965 139 D CA 2.243 56.196 54.000 -0.078 0.000 0.879 139 D CB -0.927 39.836 40.800 -0.061 0.000 0.921 139 D HN 0.268 8.534 8.370 -0.148 0.016 0.510 140 K N -2.395 117.954 120.400 -0.086 0.000 2.379 140 K HA -0.021 nan 4.320 nan 0.000 0.194 140 K C -0.281 176.284 176.600 -0.058 0.000 1.031 140 K CA 0.011 56.259 56.287 -0.066 0.000 1.037 140 K CB 0.624 33.075 32.500 -0.081 0.000 0.824 140 K HN -0.324 7.691 8.250 -0.118 0.164 0.516 141 M N -0.473 119.080 119.600 -0.078 0.000 2.211 141 M HA -0.150 nan 4.480 nan 0.000 0.356 141 M C 0.069 176.376 176.300 0.013 0.000 1.216 141 M CA 0.001 55.263 55.300 -0.065 0.000 1.134 141 M CB 0.582 33.105 32.600 -0.127 0.000 1.564 141 M HN -0.744 7.303 8.290 -0.096 0.185 0.463 142 A N 5.352 128.215 122.820 0.072 0.000 1.940 142 A HA -0.135 nan 4.320 nan 0.000 0.219 142 A C -0.374 177.341 177.584 0.219 0.000 1.176 142 A CA 2.317 54.460 52.037 0.177 0.000 0.631 142 A CB 0.531 19.695 19.000 0.274 0.000 0.814 142 A HN 0.699 8.878 8.150 0.049 0.000 0.446 143 L N -3.777 117.551 121.223 0.176 0.000 2.455 143 L HA 0.122 nan 4.340 nan 0.000 0.264 143 L C -2.137 174.780 176.870 0.079 0.000 0.968 143 L CA -0.473 54.456 54.840 0.148 0.000 0.827 143 L CB 2.998 45.123 42.059 0.111 0.000 1.317 143 L HN -0.609 7.684 8.230 0.133 0.016 0.407 144 A N 4.669 127.535 122.820 0.077 0.000 2.462 144 A HA 0.250 nan 4.320 nan 0.000 0.243 144 A C -1.581 176.100 177.584 0.163 0.000 1.076 144 A CA -1.558 50.510 52.037 0.051 0.000 0.773 144 A CB -0.401 18.699 19.000 0.165 0.000 1.010 144 A HN 0.033 8.247 8.150 0.108 0.000 0.493 145 P HA -0.036 nan 4.420 nan 0.000 0.263 145 P C -0.446 177.100 177.300 0.410 0.000 1.195 145 P CA 0.323 63.543 63.100 0.200 0.000 0.762 145 P CB 0.077 31.847 31.700 0.116 0.000 0.799 146 C N 3.208 122.694 119.300 0.311 0.000 2.495 146 C HA -0.010 nan 4.460 nan 0.000 0.275 146 C C -0.189 174.877 174.990 0.127 0.000 1.392 146 C CA 1.090 60.188 59.018 0.134 0.000 1.766 146 C CB -0.220 27.490 27.740 -0.050 0.000 1.933 146 C HN 0.307 8.746 8.230 0.348 0.000 0.519 147 H N -0.437 118.973 119.070 0.567 0.000 2.680 147 H HA 0.156 nan 4.556 nan 0.000 0.260 147 H C -0.610 175.099 175.328 0.635 0.000 1.328 147 H CA -1.187 55.163 56.048 0.502 0.000 1.269 147 H CB -1.409 28.668 29.762 0.524 0.000 1.446 147 H HN -0.749 7.828 8.280 0.563 0.041 0.527 148 A N 2.497 125.669 122.820 0.588 0.000 2.067 148 A HA -0.006 nan 4.320 nan 0.000 0.217 148 A C -1.703 176.302 177.584 0.703 0.000 1.156 148 A CA 1.628 54.043 52.037 0.631 0.000 0.683 148 A CB 1.599 20.831 19.000 0.388 0.000 0.808 148 A HN 0.016 8.439 8.150 0.455 0.000 0.455 149 F N -3.838 116.360 119.950 0.413 0.000 2.708 149 F HA 0.468 nan 4.527 nan 0.000 0.309 149 F C -3.169 172.798 175.800 0.278 0.000 1.120 149 F CA -0.243 57.908 58.000 0.251 0.000 0.978 149 F CB 3.540 42.609 39.000 0.115 0.000 1.283 149 F HN -0.853 7.798 8.300 0.656 0.043 0.439 150 F N 1.074 120.957 119.950 -0.112 0.000 2.668 150 F HA 0.847 nan 4.527 nan 0.000 0.309 150 F C -3.350 172.283 175.800 -0.277 0.000 1.117 150 F CA -1.835 56.088 58.000 -0.128 0.000 0.951 150 F CB 3.097 41.983 39.000 -0.190 0.000 1.323 150 F HN 0.618 8.504 8.300 -0.689 0.000 0.451 151 Q N -1.050 118.711 119.800 -0.066 0.000 2.289 151 Q HA 0.648 nan 4.340 nan 0.000 0.270 151 Q C -1.953 173.989 176.000 -0.096 0.000 1.038 151 Q CA -1.324 54.420 55.803 -0.098 0.000 0.812 151 Q CB 4.594 33.353 28.738 0.035 0.000 1.300 151 Q HN 0.371 8.649 8.270 0.015 0.000 0.427 152 F N 5.130 125.162 119.950 0.137 0.000 2.450 152 F HA 0.695 nan 4.527 nan 0.000 0.328 152 F C -1.397 174.526 175.800 0.205 0.000 1.068 152 F CA -0.838 57.263 58.000 0.167 0.000 1.007 152 F CB 2.921 41.993 39.000 0.119 0.000 1.251 152 F HN 0.558 8.994 8.300 0.227 0.000 0.492 153 Y N -1.026 119.429 120.300 0.260 0.000 2.558 153 Y HA 0.339 nan 4.550 nan 0.000 0.333 153 Y C -3.117 172.850 175.900 0.111 0.000 1.125 153 Y CA -0.469 57.712 58.100 0.135 0.000 1.039 153 Y CB 3.808 42.324 38.460 0.093 0.000 1.331 153 Y HN -0.115 8.476 8.280 0.517 0.000 0.456 154 V N 4.437 124.147 119.914 -0.339 0.000 2.604 154 V HA 0.711 nan 4.120 nan 0.000 0.305 154 V C -1.706 174.112 176.094 -0.460 0.000 1.043 154 V CA -1.218 60.935 62.300 -0.244 0.000 0.888 154 V CB 2.569 34.301 31.823 -0.152 0.000 0.995 154 V HN 0.439 8.303 8.190 -0.543 0.000 0.429 155 A N 5.596 128.305 122.820 -0.184 0.000 2.517 155 A HA 0.402 nan 4.320 nan 0.000 0.297 155 A C -1.375 176.197 177.584 -0.021 0.000 1.050 155 A CA -0.886 51.081 52.037 -0.116 0.000 0.694 155 A CB 2.395 21.416 19.000 0.035 0.000 1.277 155 A HN 0.360 8.478 8.150 -0.053 0.000 0.400 156 D N 0.418 120.805 120.400 -0.021 0.000 2.792 156 D HA -0.423 nan 4.640 nan 0.000 0.231 156 D C 0.254 176.553 176.300 -0.001 0.000 1.160 156 D CA 1.206 55.205 54.000 -0.002 0.000 0.697 156 D CB -1.571 39.241 40.800 0.019 0.000 1.070 156 D HN 0.618 8.965 8.370 -0.038 0.000 0.426 157 G N -6.275 102.515 108.800 -0.016 0.000 2.160 157 G HA2 -0.580 nan 3.960 nan 0.000 0.251 157 G HA3 -0.580 nan 3.960 nan 0.000 0.251 157 G C -1.515 173.384 174.900 -0.001 0.000 1.008 157 G CA 0.175 45.267 45.100 -0.013 0.000 0.724 157 G HN 0.252 8.490 8.290 -0.032 0.033 0.514 158 K N -1.214 119.193 120.400 0.012 0.000 2.316 158 K HA 0.802 nan 4.320 nan 0.000 0.251 158 K C -2.190 174.446 176.600 0.058 0.000 0.934 158 K CA -1.730 54.579 56.287 0.036 0.000 0.802 158 K CB 3.328 35.863 32.500 0.059 0.000 1.171 158 K HN -0.158 7.940 8.250 0.007 0.156 0.426 159 L N 4.256 125.520 121.223 0.069 0.000 2.272 159 L HA 0.558 nan 4.340 nan 0.000 0.289 159 L C -2.016 174.980 176.870 0.209 0.000 1.032 159 L CA -1.266 53.647 54.840 0.121 0.000 0.810 159 L CB 1.347 43.441 42.059 0.059 0.000 1.205 159 L HN 0.592 8.850 8.230 0.045 0.000 0.422 160 S N 6.740 122.622 115.700 0.304 0.000 2.704 160 S HA 0.750 nan 4.470 nan 0.000 0.305 160 S C -2.174 172.641 174.600 0.358 0.000 1.107 160 S CA -1.189 57.191 58.200 0.300 0.000 0.993 160 S CB 3.100 66.454 63.200 0.256 0.000 1.110 160 S HN 0.692 9.208 8.310 0.343 0.000 0.534 161 C N 0.513 119.974 119.300 0.268 0.000 2.782 161 C HA 0.576 nan 4.460 nan 0.000 0.328 161 C C -2.627 172.411 174.990 0.080 0.000 1.145 161 C CA -0.977 58.125 59.018 0.139 0.000 1.358 161 C CB 2.880 30.706 27.740 0.143 0.000 1.841 161 C HN 0.624 9.007 8.230 0.255 0.000 0.477 162 Q N 5.474 125.265 119.800 -0.015 0.000 2.333 162 Q HA 0.884 nan 4.340 nan 0.000 0.267 162 Q C -2.554 173.434 176.000 -0.019 0.000 1.012 162 Q CA -1.281 54.469 55.803 -0.089 0.000 0.824 162 Q CB 4.099 32.786 28.738 -0.086 0.000 1.290 162 Q HN 0.690 8.835 8.270 -0.035 0.104 0.449 163 L N 6.024 127.189 121.223 -0.097 0.000 2.331 163 L HA 0.741 nan 4.340 nan 0.000 0.275 163 L C -2.621 174.193 176.870 -0.094 0.000 1.022 163 L CA -1.265 53.556 54.840 -0.033 0.000 0.812 163 L CB 3.744 45.767 42.059 -0.061 0.000 1.257 163 L HN 0.452 8.511 8.230 -0.284 0.000 0.435 164 Y N 6.153 126.401 120.300 -0.085 0.000 2.328 164 Y HA 0.420 nan 4.550 nan 0.000 0.333 164 Y C -2.727 173.112 175.900 -0.102 0.000 0.958 164 Y CA -1.942 56.040 58.100 -0.196 0.000 1.167 164 Y CB 2.986 41.354 38.460 -0.152 0.000 1.151 164 Y HN 0.232 8.669 8.280 0.261 0.000 0.470 165 Q N 8.093 127.530 119.800 -0.605 0.000 2.314 165 Q HA 0.494 nan 4.340 nan 0.000 0.259 165 Q C -0.116 175.594 176.000 -0.485 0.000 0.951 165 Q CA -2.136 53.505 55.803 -0.269 0.000 0.909 165 Q CB 2.431 31.157 28.738 -0.021 0.000 1.236 165 Q HN 0.757 8.396 8.270 -1.051 0.000 0.444 166 R N 5.803 126.202 120.500 -0.169 0.000 2.115 166 R HA -0.145 nan 4.340 nan 0.000 0.226 166 R C -0.006 176.278 176.300 -0.027 0.000 1.100 166 R CA 2.298 58.331 56.100 -0.111 0.000 0.980 166 R CB 0.803 31.089 30.300 -0.023 0.000 0.875 166 R HN 0.555 8.827 8.270 0.003 0.000 0.445 167 S N -2.785 112.935 115.700 0.034 0.000 2.541 167 S HA 0.461 nan 4.470 nan 0.000 0.280 167 S C -1.638 173.000 174.600 0.063 0.000 1.112 167 S CA -1.432 56.836 58.200 0.114 0.000 0.925 167 S CB 2.444 65.768 63.200 0.207 0.000 1.067 167 S HN -0.661 7.667 8.310 0.030 0.000 0.479 168 C N 6.060 125.313 119.300 -0.079 0.000 2.516 168 C HA 0.266 nan 4.460 nan 0.000 0.338 168 C C -2.027 172.698 174.990 -0.441 0.000 1.132 168 C CA -0.737 58.236 59.018 -0.075 0.000 1.310 168 C CB 2.879 30.735 27.740 0.192 0.000 1.898 168 C HN 0.609 8.735 8.230 -0.174 0.000 0.452 169 D N 8.443 128.777 120.400 -0.109 0.000 2.441 169 D HA 0.217 nan 4.640 nan 0.000 0.221 169 D C 0.672 177.052 176.300 0.133 0.000 1.156 169 D CA -0.476 53.568 54.000 0.074 0.000 0.896 169 D CB 0.275 41.266 40.800 0.318 0.000 1.028 169 D HN 0.210 8.600 8.370 0.033 0.000 0.509 170 V N 5.470 125.443 119.914 0.099 0.000 2.287 170 V HA -0.376 nan 4.120 nan 0.000 0.248 170 V C 1.689 177.960 176.094 0.295 0.000 1.053 170 V CA 4.262 66.645 62.300 0.138 0.000 1.027 170 V CB -0.600 31.244 31.823 0.036 0.000 0.646 170 V HN 0.227 8.423 8.190 0.010 0.000 0.447 171 F N -0.191 119.900 119.950 0.234 0.000 2.084 171 F HA -0.371 nan 4.527 nan 0.000 0.296 171 F C 1.077 177.002 175.800 0.208 0.000 1.111 171 F CA 3.669 61.825 58.000 0.260 0.000 1.224 171 F CB 0.516 39.684 39.000 0.280 0.000 0.991 171 F HN -0.673 7.936 8.300 0.515 0.000 0.471 172 L N -4.676 116.744 121.223 0.329 0.000 2.145 172 L HA -0.174 nan 4.340 nan 0.000 0.201 172 L C 2.327 179.225 176.870 0.048 0.000 1.075 172 L CA 2.115 57.036 54.840 0.135 0.000 0.773 172 L CB 0.242 42.425 42.059 0.208 0.000 0.936 172 L HN -0.484 8.335 8.230 0.503 -0.287 0.451 173 G N -1.557 107.307 108.800 0.106 0.000 2.426 173 G HA2 -0.156 nan 3.960 nan 0.000 0.214 173 G HA3 -0.156 nan 3.960 nan 0.000 0.214 173 G C 0.789 175.778 174.900 0.148 0.000 1.156 173 G CA 1.749 46.908 45.100 0.098 0.000 0.802 173 G HN -0.207 8.189 8.290 0.176 0.000 0.534 174 L N 1.554 122.836 121.223 0.097 0.000 2.093 174 L HA 0.080 nan 4.340 nan 0.000 0.208 174 L C -1.282 175.528 176.870 -0.101 0.000 1.085 174 L CA 2.958 57.797 54.840 -0.001 0.000 0.755 174 L CB -2.025 40.015 42.059 -0.032 0.000 0.904 174 L HN -0.506 7.794 8.230 0.117 0.000 0.435 175 P HA -0.245 nan 4.420 nan 0.000 0.218 175 P C 1.864 179.113 177.300 -0.085 0.000 1.148 175 P CA 3.201 66.151 63.100 -0.250 0.000 0.822 175 P CB -0.521 31.014 31.700 -0.276 0.000 0.784 176 F N -2.330 117.550 119.950 -0.116 0.000 2.084 176 F HA -0.308 nan 4.527 nan 0.000 0.296 176 F C 1.235 177.016 175.800 -0.032 0.000 1.111 176 F CA 3.563 61.532 58.000 -0.052 0.000 1.224 176 F CB -0.326 38.689 39.000 0.025 0.000 0.991 176 F HN -0.879 7.616 8.300 0.347 0.013 0.471 177 A N -0.233 122.737 122.820 0.251 0.000 1.930 177 A HA -0.300 nan 4.320 nan 0.000 0.217 177 A C 2.107 179.732 177.584 0.068 0.000 1.175 177 A CA 3.117 55.296 52.037 0.237 0.000 0.627 177 A CB -0.904 18.355 19.000 0.433 0.000 0.815 177 A HN -0.320 8.015 8.150 0.307 0.000 0.443 178 I N -1.935 118.571 120.570 -0.107 0.000 2.202 178 I HA -0.550 nan 4.170 nan 0.000 0.242 178 I C 1.665 177.450 176.117 -0.553 0.000 1.091 178 I CA 4.131 65.230 61.300 -0.335 0.000 1.368 178 I CB -0.203 37.514 38.000 -0.470 0.000 1.058 178 I HN -0.105 8.043 8.210 -0.104 0.000 0.410 179 A N -1.550 120.993 122.820 -0.462 0.000 1.968 179 A HA -0.258 nan 4.320 nan 0.000 0.217 179 A C 2.159 179.534 177.584 -0.348 0.000 1.169 179 A CA 3.084 54.825 52.037 -0.494 0.000 0.638 179 A CB -0.929 17.856 19.000 -0.358 0.000 0.812 179 A HN -0.412 7.521 8.150 -0.362 0.000 0.446 180 S N -0.018 115.494 115.700 -0.314 0.000 2.355 180 S HA -0.242 nan 4.470 nan 0.000 0.222 180 S C 2.099 176.418 174.600 -0.468 0.000 1.031 180 S CA 3.602 61.600 58.200 -0.337 0.000 0.993 180 S CB -0.065 62.974 63.200 -0.269 0.000 0.859 180 S HN -0.203 7.948 8.310 -0.265 0.000 0.453 181 Y N 0.792 120.813 120.300 -0.464 0.000 2.314 181 Y HA -0.280 nan 4.550 nan 0.000 0.293 181 Y C 1.724 177.265 175.900 -0.598 0.000 1.129 181 Y CA 3.343 61.098 58.100 -0.575 0.000 1.201 181 Y CB -0.240 37.769 38.460 -0.753 0.000 0.999 181 Y HN -0.404 7.746 8.280 -0.216 0.000 0.541 182 A N 0.111 122.573 122.820 -0.597 0.000 1.902 182 A HA -0.313 nan 4.320 nan 0.000 0.217 182 A C 1.663 179.276 177.584 0.049 0.000 1.181 182 A CA 3.024 54.857 52.037 -0.340 0.000 0.623 182 A CB -0.893 17.743 19.000 -0.607 0.000 0.818 182 A HN -0.022 7.671 8.150 -0.761 0.000 0.443 183 L N -1.124 120.111 121.223 0.020 0.000 2.046 183 L HA -0.246 nan 4.340 nan 0.000 0.208 183 L C 1.584 178.420 176.870 -0.055 0.000 1.077 183 L CA 2.790 57.641 54.840 0.018 0.000 0.747 183 L CB -0.109 41.831 42.059 -0.199 0.000 0.896 183 L HN -0.254 7.901 8.230 -0.124 0.000 0.432 184 L N -1.330 119.817 121.223 -0.127 0.000 2.083 184 L HA -0.330 nan 4.340 nan 0.000 0.209 184 L C 1.709 178.607 176.870 0.047 0.000 1.083 184 L CA 3.287 58.078 54.840 -0.082 0.000 0.752 184 L CB -0.608 41.352 42.059 -0.166 0.000 0.899 184 L HN -0.204 7.895 8.230 -0.218 0.000 0.433 185 V N -0.433 119.548 119.914 0.112 0.000 2.343 185 V HA -0.546 nan 4.120 nan 0.000 0.247 185 V C 2.065 178.196 176.094 0.063 0.000 1.051 185 V CA 4.869 67.269 62.300 0.165 0.000 1.036 185 V CB -1.280 30.643 31.823 0.166 0.000 0.654 185 V HN -0.097 8.127 8.190 0.057 0.000 0.451 186 H N -0.593 118.503 119.070 0.043 0.000 2.353 186 H HA -0.343 nan 4.556 nan 0.000 0.300 186 H C 2.537 177.863 175.328 -0.003 0.000 1.090 186 H CA 4.271 60.343 56.048 0.039 0.000 1.327 186 H CB 0.037 29.834 29.762 0.058 0.000 1.383 186 H HN -0.557 7.884 8.280 0.269 0.000 0.508 187 M N -0.618 119.008 119.600 0.043 0.000 2.099 187 M HA -0.428 nan 4.480 nan 0.000 0.262 187 M C 2.265 178.522 176.300 -0.073 0.000 1.067 187 M CA 4.130 59.350 55.300 -0.133 0.000 1.124 187 M CB 0.200 32.567 32.600 -0.389 0.000 1.353 187 M HN -0.380 7.936 8.290 0.043 0.000 0.410 188 M N -1.285 118.263 119.600 -0.086 0.000 2.065 188 M HA -0.415 nan 4.480 nan 0.000 0.259 188 M C 2.293 178.532 176.300 -0.102 0.000 1.069 188 M CA 2.910 58.127 55.300 -0.139 0.000 1.110 188 M CB -1.034 31.415 32.600 -0.252 0.000 1.328 188 M HN -0.037 8.214 8.290 -0.065 0.000 0.405 189 A N -2.135 120.646 122.820 -0.065 0.000 1.908 189 A HA -0.398 nan 4.320 nan 0.000 0.218 189 A C 2.211 179.788 177.584 -0.012 0.000 1.181 189 A CA 3.221 55.231 52.037 -0.045 0.000 0.627 189 A CB -1.151 17.825 19.000 -0.040 0.000 0.818 189 A HN 0.155 8.276 8.150 -0.049 0.000 0.445 190 Q N -1.486 118.332 119.800 0.030 0.000 2.084 190 Q HA -0.340 nan 4.340 nan 0.000 0.202 190 Q C 3.095 179.121 176.000 0.043 0.000 0.978 190 Q CA 3.205 59.044 55.803 0.061 0.000 0.844 190 Q CB -0.107 28.712 28.738 0.136 0.000 0.898 190 Q HN -0.391 7.902 8.270 0.039 0.000 0.426 191 Q N -1.455 118.371 119.800 0.043 0.000 2.224 191 Q HA -0.153 nan 4.340 nan 0.000 0.203 191 Q C 2.263 178.250 176.000 -0.022 0.000 0.970 191 Q CA 2.395 58.208 55.803 0.017 0.000 0.865 191 Q CB 0.168 28.911 28.738 0.009 0.000 0.922 191 Q HN -0.224 8.074 8.270 0.045 0.000 0.445 192 C N -3.157 116.119 119.300 -0.041 0.000 2.780 192 C HA 0.095 nan 4.460 nan 0.000 0.287 192 C C -1.305 173.663 174.990 -0.037 0.000 1.288 192 C CA -1.298 57.689 59.018 -0.052 0.000 1.713 192 C CB -1.420 26.270 27.740 -0.083 0.000 1.955 192 C HN -0.387 7.693 8.230 -0.043 0.124 0.613 193 D N -0.866 119.521 120.400 -0.022 0.000 2.708 193 D HA -0.356 nan 4.640 nan 0.000 0.236 193 D C -0.930 175.360 176.300 -0.017 0.000 1.146 193 D CA 1.510 55.501 54.000 -0.015 0.000 0.662 193 D CB -1.653 39.138 40.800 -0.016 0.000 1.059 193 D HN -0.306 7.872 8.370 -0.015 0.183 0.428 194 L N -2.816 118.395 121.223 -0.020 0.000 2.332 194 L HA 0.467 nan 4.340 nan 0.000 0.269 194 L C -0.287 176.576 176.870 -0.012 0.000 1.016 194 L CA -1.065 53.764 54.840 -0.019 0.000 0.809 194 L CB 3.026 45.067 42.059 -0.030 0.000 1.280 194 L HN -0.123 7.979 8.230 -0.021 0.115 0.447 195 E N -0.150 120.046 120.200 -0.007 0.000 2.250 195 E HA 0.514 nan 4.350 nan 0.000 0.269 195 E C -0.868 175.724 176.600 -0.014 0.000 1.018 195 E CA -1.863 54.534 56.400 -0.005 0.000 0.873 195 E CB 1.946 31.651 29.700 0.008 0.000 1.134 195 E HN 0.245 8.602 8.360 -0.005 0.000 0.403 196 V N -4.666 115.222 119.914 -0.044 0.000 2.732 196 V HA 0.648 nan 4.120 nan 0.000 0.297 196 V C -1.084 175.017 176.094 0.012 0.000 1.060 196 V CA -1.818 60.445 62.300 -0.062 0.000 1.038 196 V CB 0.081 31.763 31.823 -0.236 0.000 1.003 196 V HN 0.423 8.587 8.190 -0.043 0.000 0.481 197 G N 2.933 111.770 108.800 0.061 0.000 3.414 197 G HA2 0.470 nan 3.960 nan 0.000 0.196 197 G HA3 0.470 nan 3.960 nan 0.000 0.196 197 G C -1.990 172.985 174.900 0.125 0.000 1.486 197 G CA -0.483 44.676 45.100 0.098 0.000 0.811 197 G HN 0.530 8.864 8.290 0.073 0.000 0.704 198 D N 0.735 121.225 120.400 0.149 0.000 2.192 198 D HA 0.726 nan 4.640 nan 0.000 0.246 198 D C -1.840 174.610 176.300 0.250 0.000 1.042 198 D CA -1.001 53.100 54.000 0.169 0.000 0.847 198 D CB 2.703 43.558 40.800 0.092 0.000 1.186 198 D HN -0.084 8.379 8.370 0.155 0.000 0.461 199 F N 4.531 124.584 119.950 0.171 0.000 2.410 199 F HA 0.565 nan 4.527 nan 0.000 0.349 199 F C -2.242 173.716 175.800 0.264 0.000 1.117 199 F CA -1.430 56.690 58.000 0.201 0.000 1.104 199 F CB 1.635 40.755 39.000 0.201 0.000 1.122 199 F HN 0.391 8.949 8.300 0.430 0.000 0.483 200 V N 8.136 127.762 119.914 -0.480 0.000 2.417 200 V HA 0.534 nan 4.120 nan 0.000 0.291 200 V C -2.356 173.316 176.094 -0.705 0.000 1.024 200 V CA -1.152 60.886 62.300 -0.436 0.000 0.861 200 V CB 1.869 33.544 31.823 -0.246 0.000 0.985 200 V HN 0.977 8.893 8.190 -0.456 0.000 0.436 201 W N 9.369 130.298 121.300 -0.618 0.000 2.429 201 W HA 0.444 nan 4.660 nan 0.000 0.314 201 W C -2.003 174.382 176.519 -0.224 0.000 1.062 201 W CA -1.577 55.522 57.345 -0.410 0.000 1.211 201 W CB 2.782 32.190 29.460 -0.087 0.000 1.305 201 W HN 0.981 9.076 8.180 -0.140 0.000 0.476 202 T N 9.514 123.559 114.554 -0.847 0.000 2.807 202 T HA 0.668 nan 4.350 nan 0.000 0.279 202 T C -1.636 172.187 174.700 -1.462 0.000 0.993 202 T CA -0.662 60.935 62.100 -0.838 0.000 0.970 202 T CB 2.245 70.868 68.868 -0.407 0.000 0.950 202 T HN 0.625 8.349 8.240 -0.860 0.000 0.441 203 G N 4.577 112.571 108.800 -1.344 0.000 2.416 203 G HA2 0.806 nan 3.960 nan 0.000 0.329 203 G HA3 0.806 nan 3.960 nan 0.000 0.329 203 G C -1.736 172.706 174.900 -0.763 0.000 1.173 203 G CA -1.479 42.925 45.100 -1.161 0.000 0.929 203 G HN 0.409 8.172 8.290 -0.879 0.000 0.475 204 G N 1.994 110.383 108.800 -0.685 0.000 2.672 204 G HA2 0.067 nan 3.960 nan 0.000 0.200 204 G HA3 0.067 nan 3.960 nan 0.000 0.200 204 G C -1.442 173.456 174.900 -0.004 0.000 1.819 204 G CA -0.198 44.672 45.100 -0.384 0.000 0.902 204 G HN 0.735 8.599 8.290 -0.710 0.000 0.512 205 D N 1.837 122.372 120.400 0.224 0.000 2.344 205 D HA 0.145 nan 4.640 nan 0.000 0.253 205 D C -1.250 175.159 176.300 0.183 0.000 1.255 205 D CA 0.438 54.618 54.000 0.299 0.000 0.894 205 D CB 0.612 41.584 40.800 0.287 0.000 1.067 205 D HN -0.184 8.290 8.370 0.175 0.000 0.492 206 T N 8.426 123.069 114.554 0.147 0.000 2.772 206 T HA 0.686 nan 4.350 nan 0.000 0.288 206 T C -1.496 173.245 174.700 0.069 0.000 0.994 206 T CA -0.835 61.307 62.100 0.070 0.000 0.951 206 T CB 0.374 69.323 68.868 0.134 0.000 0.933 206 T HN 0.566 8.914 8.240 0.180 0.000 0.447 207 H N 3.273 122.360 119.070 0.028 0.000 2.980 207 H HA 0.989 nan 4.556 nan 0.000 0.367 207 H C -2.728 172.560 175.328 -0.066 0.000 1.206 207 H CA -2.259 53.754 56.048 -0.058 0.000 1.126 207 H CB 3.282 32.955 29.762 -0.148 0.000 1.838 207 H HN 0.662 8.714 8.280 -0.379 0.000 0.552 208 L N -0.698 120.563 121.223 0.062 0.000 2.356 208 L HA 0.309 nan 4.340 nan 0.000 0.277 208 L C -1.207 175.625 176.870 -0.063 0.000 0.996 208 L CA -1.704 53.169 54.840 0.057 0.000 0.822 208 L CB 3.285 45.372 42.059 0.046 0.000 1.256 208 L HN 0.382 8.634 8.230 0.037 0.000 0.413 209 Y N 2.370 122.635 120.300 -0.058 0.000 2.497 209 Y HA -0.199 nan 4.550 nan 0.000 0.334 209 Y C 1.600 177.416 175.900 -0.140 0.000 1.199 209 Y CA 1.971 59.953 58.100 -0.196 0.000 1.425 209 Y CB 0.276 38.411 38.460 -0.542 0.000 1.291 209 Y HN 0.462 8.840 8.280 0.163 0.000 0.562 210 S N 4.147 119.879 115.700 0.053 0.000 2.387 210 S HA -0.437 nan 4.470 nan 0.000 0.230 210 S C 1.521 176.159 174.600 0.064 0.000 1.035 210 S CA 3.381 61.608 58.200 0.045 0.000 1.014 210 S CB -0.079 63.144 63.200 0.039 0.000 0.836 210 S HN 0.312 8.658 8.310 0.060 0.000 0.466 211 N N -0.285 118.463 118.700 0.081 0.000 2.362 211 N HA -0.007 nan 4.740 nan 0.000 0.204 211 N C -0.273 175.371 175.510 0.224 0.000 1.166 211 N CA 0.424 53.540 53.050 0.111 0.000 0.831 211 N CB -1.174 37.373 38.487 0.100 0.000 1.008 211 N HN 0.222 8.630 8.380 0.087 0.024 0.472 212 H N -1.405 117.644 119.070 -0.035 0.000 3.058 212 H HA 0.283 nan 4.556 nan 0.000 0.266 212 H C 0.093 175.299 175.328 -0.203 0.000 1.135 212 H CA -0.982 54.941 56.048 -0.209 0.000 1.174 212 H CB 1.411 31.044 29.762 -0.216 0.000 1.581 212 H HN -0.228 7.940 8.280 0.128 0.189 0.553 213 M N 0.263 119.889 119.600 0.044 0.000 2.117 213 M HA -0.373 nan 4.480 nan 0.000 0.262 213 M C 1.642 178.023 176.300 0.135 0.000 1.065 213 M CA 2.838 58.183 55.300 0.074 0.000 1.114 213 M CB -0.879 31.800 32.600 0.133 0.000 1.361 213 M HN -0.899 7.431 8.290 0.068 0.000 0.408 214 D N -1.556 118.890 120.400 0.075 0.000 2.144 214 D HA -0.286 nan 4.640 nan 0.000 0.199 214 D C 2.364 178.681 176.300 0.029 0.000 0.984 214 D CA 4.072 58.117 54.000 0.074 0.000 0.834 214 D CB -0.846 39.966 40.800 0.021 0.000 0.955 214 D HN 0.339 8.729 8.370 0.033 0.000 0.465 215 Q N -1.090 118.646 119.800 -0.108 0.000 2.083 215 Q HA -0.207 nan 4.340 nan 0.000 0.198 215 Q C 2.571 178.548 176.000 -0.040 0.000 0.969 215 Q CA 3.516 59.214 55.803 -0.174 0.000 0.838 215 Q CB -0.418 27.952 28.738 -0.613 0.000 0.900 215 Q HN -0.378 7.783 8.270 -0.156 0.015 0.436 216 T N 3.625 118.103 114.554 -0.127 0.000 2.684 216 T HA -0.342 nan 4.350 nan 0.000 0.267 216 T C 2.115 176.767 174.700 -0.081 0.000 1.036 216 T CA 5.408 67.501 62.100 -0.011 0.000 1.148 216 T CB -0.592 68.204 68.868 -0.120 0.000 0.863 216 T HN 0.298 8.382 8.240 -0.260 0.000 0.436 217 H N 1.420 120.507 119.070 0.028 0.000 2.428 217 H HA -0.118 nan 4.556 nan 0.000 0.296 217 H C 2.220 177.563 175.328 0.026 0.000 1.062 217 H CA 3.283 59.344 56.048 0.021 0.000 1.350 217 H CB -0.102 29.664 29.762 0.006 0.000 1.403 217 H HN -0.295 7.998 8.280 0.021 0.000 0.533 218 L N -0.685 120.617 121.223 0.132 0.000 2.046 218 L HA -0.294 nan 4.340 nan 0.000 0.208 218 L C 1.627 178.538 176.870 0.068 0.000 1.077 218 L CA 2.546 57.439 54.840 0.088 0.000 0.747 218 L CB -0.160 41.947 42.059 0.080 0.000 0.896 218 L HN -0.175 8.051 8.230 0.126 0.080 0.432 219 Q N -1.275 118.588 119.800 0.104 0.000 2.079 219 Q HA -0.284 nan 4.340 nan 0.000 0.200 219 Q C 2.748 178.766 176.000 0.029 0.000 0.974 219 Q CA 3.091 58.947 55.803 0.087 0.000 0.840 219 Q CB 0.255 29.113 28.738 0.201 0.000 0.898 219 Q HN -0.274 8.082 8.270 0.143 0.000 0.430 220 L N -1.268 119.973 121.223 0.029 0.000 2.450 220 L HA -0.201 nan 4.340 nan 0.000 0.224 220 L C 1.165 178.043 176.870 0.014 0.000 1.149 220 L CA 2.029 56.873 54.840 0.007 0.000 0.816 220 L CB -0.157 41.895 42.059 -0.011 0.000 0.932 220 L HN -0.012 8.241 8.230 0.038 0.000 0.449 221 S N -2.561 113.148 115.700 0.016 0.000 2.593 221 S HA -0.085 nan 4.470 nan 0.000 0.217 221 S C 0.396 174.981 174.600 -0.025 0.000 0.966 221 S CA 0.570 58.776 58.200 0.010 0.000 0.914 221 S CB 0.913 64.127 63.200 0.025 0.000 0.776 221 S HN -0.570 7.589 8.310 0.024 0.165 0.523 222 R N 1.270 121.722 120.500 -0.080 0.000 2.540 222 R HA 0.131 nan 4.340 nan 0.000 0.287 222 R C -0.835 175.423 176.300 -0.069 0.000 0.980 222 R CA -0.590 55.404 56.100 -0.177 0.000 0.966 222 R CB 1.463 31.446 30.300 -0.528 0.000 1.106 222 R HN -0.554 7.597 8.270 -0.067 0.079 0.480 223 E N 2.766 122.979 120.200 0.021 0.000 2.313 223 E HA 0.321 nan 4.350 nan 0.000 0.276 223 E C -1.835 174.863 176.600 0.164 0.000 1.031 223 E CA -2.851 53.603 56.400 0.091 0.000 0.857 223 E CB -0.125 29.639 29.700 0.108 0.000 1.040 223 E HN 0.153 8.545 8.360 0.052 0.000 0.408 224 P HA -0.000 nan 4.420 nan 0.000 0.266 224 P C -1.140 176.250 177.300 0.149 0.000 1.195 224 P CA 0.263 63.457 63.100 0.157 0.000 0.768 224 P CB 0.407 32.181 31.700 0.124 0.000 0.838 225 R N 2.637 123.220 120.500 0.139 0.000 2.553 225 R HA 0.380 nan 4.340 nan 0.000 0.263 225 R C -1.667 174.681 176.300 0.080 0.000 1.066 225 R CA -2.565 53.578 56.100 0.073 0.000 1.135 225 R CB -0.814 29.492 30.300 0.010 0.000 1.148 225 R HN 0.133 8.499 8.270 0.159 0.000 0.558 226 P HA -0.053 nan 4.420 nan 0.000 0.265 226 P C -0.902 176.456 177.300 0.096 0.000 1.193 226 P CA 0.088 63.232 63.100 0.072 0.000 0.765 226 P CB 0.427 32.161 31.700 0.056 0.000 0.823 227 L N 2.243 123.526 121.223 0.101 0.000 2.456 227 L HA 0.087 nan 4.340 nan 0.000 0.272 227 L C -0.291 176.652 176.870 0.123 0.000 1.189 227 L CA -1.624 53.286 54.840 0.116 0.000 0.846 227 L CB -0.160 41.956 42.059 0.097 0.000 1.111 227 L HN 0.057 8.342 8.230 0.091 0.000 0.475 228 P HA 0.278 nan 4.420 nan 0.000 0.274 228 P C -1.494 175.855 177.300 0.082 0.000 1.260 228 P CA -0.611 62.555 63.100 0.110 0.000 0.793 228 P CB 0.645 32.387 31.700 0.071 0.000 1.048 229 K N -1.880 118.533 120.400 0.022 0.000 2.316 229 K HA 0.432 nan 4.320 nan 0.000 0.251 229 K C -1.565 174.966 176.600 -0.115 0.000 0.934 229 K CA -2.093 54.195 56.287 0.003 0.000 0.802 229 K CB 2.800 35.307 32.500 0.012 0.000 1.171 229 K HN 0.396 8.647 8.250 0.001 0.000 0.426 230 L N 2.541 123.660 121.223 -0.174 0.000 2.296 230 L HA 0.562 nan 4.340 nan 0.000 0.286 230 L C -0.836 175.920 176.870 -0.191 0.000 1.023 230 L CA -0.596 54.032 54.840 -0.353 0.000 0.812 230 L CB 1.398 43.033 42.059 -0.707 0.000 1.223 230 L HN 0.244 8.429 8.230 -0.075 0.000 0.421 231 I N 8.511 128.986 120.570 -0.158 0.000 2.389 231 I HA 0.232 nan 4.170 nan 0.000 0.288 231 I C -1.655 174.404 176.117 -0.097 0.000 0.999 231 I CA -1.057 60.187 61.300 -0.093 0.000 1.129 231 I CB 3.299 41.252 38.000 -0.078 0.000 1.288 231 I HN 0.805 8.899 8.210 -0.193 0.000 0.444 232 I N 7.608 128.137 120.570 -0.068 0.000 2.321 232 I HA 0.035 nan 4.170 nan 0.000 0.291 232 I C -0.147 175.901 176.117 -0.115 0.000 0.998 232 I CA -0.253 60.981 61.300 -0.110 0.000 1.227 232 I CB 0.635 38.619 38.000 -0.028 0.000 1.368 232 I HN 0.240 8.428 8.210 -0.037 0.000 0.466 233 K N 6.493 126.795 120.400 -0.164 0.000 2.487 233 K HA -0.113 nan 4.320 nan 0.000 0.192 233 K C -0.741 175.778 176.600 -0.136 0.000 1.027 233 K CA 0.816 57.023 56.287 -0.133 0.000 1.054 233 K CB 0.475 32.893 32.500 -0.135 0.000 0.824 233 K HN 0.480 8.595 8.250 -0.224 0.000 0.510 234 R N -1.840 118.560 120.500 -0.168 0.000 2.663 234 R HA 0.082 nan 4.340 nan 0.000 0.267 234 R C -2.670 173.505 176.300 -0.208 0.000 1.038 234 R CA -0.645 55.348 56.100 -0.180 0.000 0.886 234 R CB 2.441 32.613 30.300 -0.215 0.000 1.249 234 R HN -0.712 7.390 8.270 -0.182 0.059 0.463 235 K N 4.430 124.718 120.400 -0.188 0.000 2.414 235 K HA 0.377 nan 4.320 nan 0.000 0.251 235 K C -2.156 174.285 176.600 -0.265 0.000 1.037 235 K CA -2.841 53.330 56.287 -0.193 0.000 0.980 235 K CB 1.015 33.460 32.500 -0.092 0.000 1.280 235 K HN 0.222 8.378 8.250 -0.156 0.000 0.451 236 P HA -0.028 nan 4.420 nan 0.000 0.270 236 P C -1.026 176.148 177.300 -0.210 0.000 1.227 236 P CA -0.120 62.739 63.100 -0.402 0.000 0.788 236 P CB 0.798 32.079 31.700 -0.698 0.000 0.926 237 E N -1.037 119.089 120.200 -0.122 0.000 2.208 237 E HA -0.149 nan 4.350 nan 0.000 0.193 237 E C -0.146 176.439 176.600 -0.024 0.000 0.988 237 E CA 1.852 58.219 56.400 -0.056 0.000 0.828 237 E CB 0.298 29.982 29.700 -0.026 0.000 0.763 237 E HN 0.537 8.827 8.360 -0.118 0.000 0.478 238 S N -4.363 111.329 115.700 -0.014 0.000 2.618 238 S HA 0.232 nan 4.470 nan 0.000 0.277 238 S C 0.565 175.183 174.600 0.030 0.000 1.138 238 S CA -1.339 56.872 58.200 0.020 0.000 0.844 238 S CB 3.370 66.646 63.200 0.127 0.000 1.127 238 S HN -0.928 7.387 8.310 -0.048 -0.034 0.474 239 I N 1.233 121.754 120.570 -0.082 0.000 2.614 239 I HA -0.194 nan 4.170 nan 0.000 0.258 239 I C 0.123 176.240 176.117 0.001 0.000 1.189 239 I CA 2.351 63.646 61.300 -0.009 0.000 1.462 239 I CB 0.074 37.882 38.000 -0.319 0.000 1.092 239 I HN 0.638 8.718 8.210 -0.216 0.000 0.442 240 F N -1.586 118.490 119.950 0.210 0.000 2.661 240 F HA -0.174 nan 4.527 nan 0.000 0.298 240 F C 0.777 176.680 175.800 0.172 0.000 1.137 240 F CA 1.390 59.495 58.000 0.175 0.000 1.454 240 F CB -0.351 38.718 39.000 0.115 0.000 1.103 240 F HN -0.568 7.563 8.300 -0.217 0.039 0.577 241 D N -1.583 118.974 120.400 0.262 0.000 2.358 241 D HA 0.143 nan 4.640 nan 0.000 0.224 241 D C -1.302 175.033 176.300 0.058 0.000 1.123 241 D CA 0.581 54.658 54.000 0.129 0.000 0.833 241 D CB -0.337 40.473 40.800 0.018 0.000 0.946 241 D HN -0.282 8.030 8.370 0.212 0.185 0.505 242 Y N 0.069 120.412 120.300 0.072 0.000 2.301 242 Y HA -0.039 nan 4.550 nan 0.000 0.328 242 Y C -0.336 175.622 175.900 0.097 0.000 1.242 242 Y CA 1.146 59.267 58.100 0.033 0.000 1.323 242 Y CB 0.688 39.203 38.460 0.092 0.000 1.266 242 Y HN -1.001 7.536 8.280 0.529 0.060 0.527 243 R N -0.541 120.069 120.500 0.183 0.000 2.807 243 R HA 0.372 nan 4.340 nan 0.000 0.276 243 R C 0.596 177.041 176.300 0.241 0.000 0.979 243 R CA -2.543 53.682 56.100 0.208 0.000 0.928 243 R CB 2.659 33.026 30.300 0.112 0.000 1.191 243 R HN 0.170 8.768 8.270 0.043 -0.303 0.471 244 F N 4.748 124.797 119.950 0.166 0.000 2.120 244 F HA -0.432 nan 4.527 nan 0.000 0.300 244 F C 1.261 177.132 175.800 0.119 0.000 1.095 244 F CA 4.010 62.092 58.000 0.137 0.000 1.249 244 F CB 0.120 39.112 39.000 -0.013 0.000 0.995 244 F HN 0.768 9.341 8.300 0.455 0.000 0.480 245 E N -3.081 117.172 120.200 0.088 0.000 2.333 245 E HA -0.293 nan 4.350 nan 0.000 0.198 245 E C 1.483 177.973 176.600 -0.183 0.000 1.007 245 E CA 2.777 59.153 56.400 -0.040 0.000 0.845 245 E CB -1.303 28.428 29.700 0.051 0.000 0.766 245 E HN 0.362 8.849 8.360 0.243 0.018 0.507 246 D N -1.785 118.431 120.400 -0.307 0.000 2.347 246 D HA -0.049 nan 4.640 nan 0.000 0.213 246 D C -0.225 175.728 176.300 -0.578 0.000 0.985 246 D CA 1.604 55.318 54.000 -0.475 0.000 0.879 246 D CB 0.304 40.720 40.800 -0.640 0.000 0.919 246 D HN -0.199 7.825 8.370 -0.276 0.180 0.526 247 F N -1.912 117.872 119.950 -0.276 0.000 2.469 247 F HA 0.484 nan 4.527 nan 0.000 0.332 247 F C -0.874 174.697 175.800 -0.381 0.000 1.103 247 F CA -1.104 56.691 58.000 -0.342 0.000 0.979 247 F CB 2.114 40.856 39.000 -0.429 0.000 1.137 247 F HN -0.589 7.469 8.300 -0.309 0.057 0.463 248 E N 2.991 123.104 120.200 -0.145 0.000 2.246 248 E HA 0.290 nan 4.350 nan 0.000 0.266 248 E C -2.110 174.365 176.600 -0.209 0.000 0.880 248 E CA -1.309 54.988 56.400 -0.172 0.000 0.762 248 E CB 3.746 33.368 29.700 -0.130 0.000 1.180 248 E HN 0.421 8.709 8.360 -0.120 0.000 0.416 249 I N 6.279 126.719 120.570 -0.216 0.000 2.377 249 I HA 0.544 nan 4.170 nan 0.000 0.293 249 I C -1.564 174.486 176.117 -0.110 0.000 0.987 249 I CA -1.370 59.789 61.300 -0.235 0.000 1.185 249 I CB 1.832 39.646 38.000 -0.310 0.000 1.341 249 I HN 0.211 8.311 8.210 -0.182 0.000 0.455 250 E N 7.343 127.500 120.200 -0.073 0.000 2.343 250 E HA 0.372 nan 4.350 nan 0.000 0.270 250 E C -0.584 176.035 176.600 0.031 0.000 0.895 250 E CA -1.237 55.155 56.400 -0.014 0.000 0.767 250 E CB 3.594 33.279 29.700 -0.025 0.000 1.248 250 E HN 0.657 8.958 8.360 -0.097 0.000 0.440 251 G N 2.692 111.524 108.800 0.053 0.000 2.160 251 G HA2 -0.387 nan 3.960 nan 0.000 0.244 251 G HA3 -0.387 nan 3.960 nan 0.000 0.244 251 G C -1.337 173.644 174.900 0.135 0.000 1.022 251 G CA 0.275 45.416 45.100 0.068 0.000 0.741 251 G HN 0.417 8.733 8.290 0.044 0.000 0.508 252 Y N 0.993 121.283 120.300 -0.017 0.000 2.434 252 Y HA 0.050 nan 4.550 nan 0.000 0.341 252 Y C -2.068 173.822 175.900 -0.017 0.000 0.965 252 Y CA -2.246 55.846 58.100 -0.013 0.000 1.205 252 Y CB 0.521 38.971 38.460 -0.017 0.000 1.121 252 Y HN -0.550 7.847 8.280 0.196 0.000 0.507 253 D N 8.735 129.006 120.400 -0.215 0.000 2.458 253 D HA 0.347 nan 4.640 nan 0.000 0.258 253 D C -2.050 174.010 176.300 -0.399 0.000 1.134 253 D CA -3.649 50.177 54.000 -0.289 0.000 0.915 253 D CB 1.342 42.054 40.800 -0.146 0.000 1.028 253 D HN -0.031 8.294 8.370 -0.075 0.000 0.508 254 P HA 0.337 nan 4.420 nan 0.000 0.281 254 P C -0.738 176.413 177.300 -0.248 0.000 1.281 254 P CA -1.069 61.781 63.100 -0.416 0.000 0.811 254 P CB 1.933 33.282 31.700 -0.584 0.000 1.154 255 H N -0.416 118.594 119.070 -0.100 0.000 2.547 255 H HA 0.205 nan 4.556 nan 0.000 0.362 255 H C -1.029 174.277 175.328 -0.038 0.000 1.181 255 H CA -0.611 55.410 56.048 -0.046 0.000 1.376 255 H CB -0.096 29.662 29.762 -0.006 0.000 1.488 255 H HN 0.230 8.471 8.280 0.109 0.104 0.583 256 P HA -0.187 nan 4.420 nan 0.000 0.266 256 P C -0.056 177.289 177.300 0.075 0.000 1.193 256 P CA 0.146 63.286 63.100 0.066 0.000 0.770 256 P CB 0.637 32.374 31.700 0.061 0.000 0.836 257 G N 0.456 109.291 108.800 0.059 0.000 2.614 257 G HA2 0.040 nan 3.960 nan 0.000 0.239 257 G HA3 0.040 nan 3.960 nan 0.000 0.239 257 G C -1.078 173.873 174.900 0.086 0.000 1.240 257 G CA -0.587 44.554 45.100 0.068 0.000 0.842 257 G HN 0.083 8.400 8.290 0.044 0.000 0.584 258 I N -0.219 120.424 120.570 0.122 0.000 2.478 258 I HA 0.075 nan 4.170 nan 0.000 0.287 258 I C -0.695 175.531 176.117 0.182 0.000 1.042 258 I CA -0.980 60.418 61.300 0.164 0.000 1.067 258 I CB 3.073 41.235 38.000 0.271 0.000 1.233 258 I HN 0.128 8.408 8.210 0.118 0.000 0.431 259 K N 5.723 126.184 120.400 0.103 0.000 2.098 259 K HA 0.256 nan 4.320 nan 0.000 0.261 259 K C -1.542 175.074 176.600 0.027 0.000 0.987 259 K CA -1.202 55.130 56.287 0.076 0.000 0.916 259 K CB 0.960 33.480 32.500 0.033 0.000 1.039 259 K HN 0.023 8.316 8.250 0.072 0.000 0.455 260 A N 2.713 125.529 122.820 -0.007 0.000 2.566 260 A HA 0.311 nan 4.320 nan 0.000 0.297 260 A C -2.714 174.807 177.584 -0.104 0.000 1.059 260 A CA -1.305 50.632 52.037 -0.167 0.000 0.691 260 A CB 1.149 19.819 19.000 -0.550 0.000 1.282 260 A HN 0.062 8.233 8.150 0.034 0.000 0.401 261 P HA 0.077 nan 4.420 nan 0.000 0.275 261 P C -1.245 176.114 177.300 0.099 0.000 1.227 261 P CA -0.290 62.830 63.100 0.034 0.000 0.781 261 P CB 1.452 33.171 31.700 0.032 0.000 0.906 262 V N 0.791 120.735 119.914 0.050 0.000 2.904 262 V HA 0.105 nan 4.120 nan 0.000 0.305 262 V C -1.322 174.758 176.094 -0.024 0.000 1.067 262 V CA -1.053 61.280 62.300 0.054 0.000 1.044 262 V CB 1.724 33.601 31.823 0.090 0.000 1.050 262 V HN 0.088 8.292 8.190 0.022 0.000 0.475 263 A N 4.995 127.752 122.820 -0.104 0.000 2.288 263 A HA 0.340 nan 4.320 nan 0.000 0.320 263 A C -0.960 176.678 177.584 0.089 0.000 1.217 263 A CA -0.382 51.582 52.037 -0.122 0.000 0.840 263 A CB 1.130 19.902 19.000 -0.380 0.000 1.179 263 A HN 0.021 8.100 8.150 -0.119 0.000 0.504 264 I N 0.000 120.624 120.570 0.090 0.000 2.984 264 I HA 0.000 nan 4.170 nan 0.000 0.288 264 I CA 0.000 61.407 61.300 0.178 0.000 1.566 264 I CB 0.000 37.917 38.000 -0.138 0.000 1.214 264 I HN 0.000 8.223 8.210 0.021 0.000 0.494