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 1jtq_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 LGLPFNIASY 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 0.000 176.624 176.600 0.039 0.000 0.988 2 K CA 0.000 56.322 56.287 0.058 0.000 0.838 2 K CB 0.000 32.519 32.500 0.032 0.000 1.064 3 Q N 0.241 120.051 119.800 0.017 0.000 2.124 3 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 3 Q C 1.666 177.702 176.000 0.060 0.000 0.977 3 Q CA 2.246 58.026 55.803 -0.038 0.000 0.850 3 Q CB -0.349 28.215 28.738 -0.290 0.000 0.901 3 Q HN 0.470 nan 8.270 nan 0.000 0.429 4 Y N 0.689 120.991 120.300 0.003 0.000 2.114 4 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 4 Y C 1.706 177.571 175.900 -0.058 0.000 1.143 4 Y CA 1.258 59.339 58.100 -0.031 0.000 1.135 4 Y CB -0.009 38.442 38.460 -0.014 0.000 0.980 4 Y HN 0.024 nan 8.280 nan 0.000 0.499 5 L N 0.249 121.409 121.223 -0.106 0.000 2.187 5 L HA -0.225 4.116 4.340 0.002 0.000 0.213 5 L C 2.193 178.968 176.870 -0.158 0.000 1.100 5 L CA 1.568 56.293 54.840 -0.192 0.000 0.765 5 L CB -0.497 41.525 42.059 -0.061 0.000 0.904 5 L HN 0.386 nan 8.230 nan 0.000 0.437 6 E N -0.196 119.948 120.200 -0.094 0.000 2.152 6 E HA -0.214 4.137 4.350 0.002 0.000 0.192 6 E C 2.043 178.573 176.600 -0.115 0.000 0.983 6 E CA 0.679 57.037 56.400 -0.070 0.000 0.818 6 E CB -0.001 29.687 29.700 -0.020 0.000 0.758 6 E HN 0.254 nan 8.360 nan 0.000 0.467 7 L N 0.610 121.725 121.223 -0.180 0.000 2.027 7 L HA -0.144 4.197 4.340 0.002 0.000 0.206 7 L C 2.086 178.784 176.870 -0.286 0.000 1.074 7 L CA 1.718 56.370 54.840 -0.314 0.000 0.745 7 L CB -0.306 41.542 42.059 -0.353 0.000 0.898 7 L HN 0.132 nan 8.230 nan 0.000 0.433 8 M N -1.122 118.282 119.600 -0.327 0.000 2.108 8 M HA -0.255 4.226 4.480 0.002 0.000 0.261 8 M C 2.320 178.513 176.300 -0.179 0.000 1.066 8 M CA 2.002 57.133 55.300 -0.282 0.000 1.107 8 M CB -0.416 31.966 32.600 -0.363 0.000 1.356 8 M HN 0.348 nan 8.290 nan 0.000 0.406 9 Q N 0.762 120.473 119.800 -0.149 0.000 2.167 9 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 9 Q C 1.800 177.761 176.000 -0.064 0.000 0.970 9 Q CA 1.622 57.376 55.803 -0.083 0.000 0.855 9 Q CB -0.151 28.552 28.738 -0.058 0.000 0.911 9 Q HN 0.373 nan 8.270 nan 0.000 0.438 10 K N -0.938 119.410 120.400 -0.087 0.000 2.057 10 K HA -0.075 4.246 4.320 0.002 0.000 0.206 10 K C 1.779 178.347 176.600 -0.053 0.000 1.050 10 K CA 1.260 57.510 56.287 -0.062 0.000 0.935 10 K CB 0.041 32.491 32.500 -0.084 0.000 0.715 10 K HN 0.135 nan 8.250 nan 0.000 0.439 11 V N 1.999 121.864 119.914 -0.082 0.000 2.287 11 V HA -0.274 3.847 4.120 0.002 0.000 0.248 11 V C 2.351 178.431 176.094 -0.023 0.000 1.053 11 V CA 1.665 63.935 62.300 -0.049 0.000 1.027 11 V CB -0.415 31.370 31.823 -0.064 0.000 0.646 11 V HN 0.317 nan 8.190 nan 0.000 0.447 12 L N -0.223 120.981 121.223 -0.032 0.000 2.083 12 L HA -0.173 4.168 4.340 0.002 0.000 0.209 12 L C 2.319 179.199 176.870 0.016 0.000 1.083 12 L CA 1.489 56.329 54.840 -0.001 0.000 0.752 12 L CB -0.668 41.392 42.059 0.002 0.000 0.899 12 L HN 0.345 nan 8.230 nan 0.000 0.433 13 D N 0.049 120.452 120.400 0.006 0.000 2.123 13 D HA -0.123 4.518 4.640 0.002 0.000 0.200 13 D C 1.252 177.562 176.300 0.016 0.000 0.976 13 D CA 1.211 55.218 54.000 0.013 0.000 0.831 13 D CB 0.102 40.908 40.800 0.009 0.000 0.974 13 D HN 0.551 nan 8.370 nan 0.000 0.469 14 E N -0.028 120.181 120.200 0.015 0.000 2.995 14 E HA 0.387 4.738 4.350 0.002 0.000 0.203 14 E C 0.550 177.166 176.600 0.027 0.000 0.980 14 E CA -0.466 55.947 56.400 0.022 0.000 1.172 14 E CB 0.614 30.330 29.700 0.027 0.000 1.088 14 E HN -0.049 nan 8.360 nan 0.000 0.463 15 G N 0.658 109.472 108.800 0.023 0.000 2.507 15 G HA2 0.399 4.361 3.960 0.002 0.000 0.271 15 G HA3 0.399 4.361 3.960 0.002 0.000 0.271 15 G C -0.408 174.506 174.900 0.025 0.000 1.189 15 G CA -0.112 45.004 45.100 0.027 0.000 0.859 15 G HN 0.038 nan 8.290 nan 0.000 0.542 16 T N 1.132 115.701 114.554 0.025 0.000 2.888 16 T HA 0.348 4.699 4.350 0.002 0.000 0.284 16 T C -0.038 174.666 174.700 0.007 0.000 1.017 16 T CA -0.422 61.687 62.100 0.016 0.000 1.022 16 T CB 1.676 70.553 68.868 0.014 0.000 1.013 16 T HN 0.488 nan 8.240 nan 0.000 0.465 17 Q N 2.022 121.824 119.800 0.003 0.000 2.296 17 Q HA 0.330 4.671 4.340 0.002 0.000 0.262 17 Q C -0.408 175.584 176.000 -0.013 0.000 0.981 17 Q CA 0.240 56.041 55.803 -0.004 0.000 0.905 17 Q CB 0.891 29.629 28.738 0.001 0.000 1.186 17 Q HN 0.344 nan 8.270 nan 0.000 0.399 18 K N 2.354 122.738 120.400 -0.027 0.000 2.464 18 K HA 0.326 4.647 4.320 0.002 0.000 0.253 18 K C -1.066 175.510 176.600 -0.040 0.000 0.933 18 K CA -0.716 55.549 56.287 -0.036 0.000 0.801 18 K CB 1.741 34.210 32.500 -0.052 0.000 1.271 18 K HN 0.534 nan 8.250 nan 0.000 0.430 19 N N 1.508 120.192 118.700 -0.026 0.000 2.483 19 N HA 0.143 4.884 4.740 0.002 0.000 0.269 19 N C -1.041 174.457 175.510 -0.020 0.000 1.209 19 N CA -0.129 52.913 53.050 -0.012 0.000 0.969 19 N CB 0.782 39.269 38.487 -0.001 0.000 1.173 19 N HN 0.544 nan 8.380 nan 0.000 0.475 20 D N -0.909 119.494 120.400 0.004 0.000 2.636 20 D HA 0.171 4.812 4.640 0.002 0.000 0.275 20 D C 0.435 176.767 176.300 0.053 0.000 1.130 20 D CA -0.692 53.315 54.000 0.011 0.000 1.031 20 D CB 1.093 41.886 40.800 -0.012 0.000 1.451 20 D HN 0.413 nan 8.370 nan 0.000 0.505 21 R N -0.436 120.106 120.500 0.070 0.000 2.096 21 R HA -0.184 4.157 4.340 0.002 0.000 0.240 21 R C 1.811 178.171 176.300 0.100 0.000 1.139 21 R CA 2.708 58.861 56.100 0.088 0.000 0.952 21 R CB -0.787 29.579 30.300 0.111 0.000 0.854 21 R HN 0.665 nan 8.270 nan 0.000 0.436 22 T N -3.099 111.532 114.554 0.128 0.000 3.118 22 T HA 0.119 4.471 4.350 0.002 0.000 0.260 22 T C 1.291 176.037 174.700 0.076 0.000 1.139 22 T CA 0.737 62.902 62.100 0.109 0.000 1.085 22 T CB 0.063 68.996 68.868 0.110 0.000 0.934 22 T HN 0.542 nan 8.240 nan 0.000 0.518 23 G N 0.379 109.225 108.800 0.076 0.000 2.153 23 G HA2 -0.311 3.650 3.960 0.002 0.000 0.252 23 G HA3 -0.311 3.650 3.960 0.002 0.000 0.252 23 G C 0.769 175.702 174.900 0.055 0.000 0.994 23 G CA 0.722 45.855 45.100 0.054 0.000 0.698 23 G HN 0.573 nan 8.290 nan 0.000 0.521 24 T N -0.273 114.335 114.554 0.090 0.000 2.939 24 T HA 0.448 4.799 4.350 0.002 0.000 0.254 24 T C 1.555 176.319 174.700 0.107 0.000 1.041 24 T CA 1.626 63.784 62.100 0.096 0.000 1.142 24 T CB 0.023 68.965 68.868 0.123 0.000 0.874 24 T HN 2.172 nan 8.240 nan 0.000 0.452 25 G N 1.607 110.476 108.800 0.114 0.000 2.907 25 G HA2 0.148 4.110 3.960 0.002 0.000 0.686 25 G HA3 0.148 4.110 3.960 0.002 0.000 0.686 25 G C -0.234 174.674 174.900 0.013 0.000 1.115 25 G CA -0.529 44.597 45.100 0.044 0.000 0.760 25 G HN 0.734 nan 8.290 nan 0.000 0.620 26 T N -0.681 113.827 114.554 -0.076 0.000 2.864 26 T HA 0.815 5.166 4.350 0.002 0.000 0.289 26 T C -0.324 174.337 174.700 -0.064 0.000 1.082 26 T CA -1.023 60.990 62.100 -0.144 0.000 1.009 26 T CB 2.313 70.971 68.868 -0.350 0.000 1.234 26 T HN 1.171 nan 8.240 nan 0.000 0.526 27 L N 1.824 123.026 121.223 -0.036 0.000 2.325 27 L HA 0.694 5.035 4.340 0.002 0.000 0.281 27 L C -0.469 176.415 176.870 0.024 0.000 1.004 27 L CA -0.537 54.303 54.840 -0.000 0.000 0.823 27 L CB 1.624 43.689 42.059 0.010 0.000 1.236 27 L HN 0.974 nan 8.230 nan 0.000 0.415 28 S N 5.324 121.044 115.700 0.033 0.000 2.541 28 S HA 0.741 5.212 4.470 0.002 0.000 0.280 28 S C -0.836 173.815 174.600 0.086 0.000 1.112 28 S CA -0.670 57.576 58.200 0.076 0.000 0.925 28 S CB 1.647 64.888 63.200 0.068 0.000 1.067 28 S HN 0.522 nan 8.310 nan 0.000 0.479 29 I N 0.907 121.546 120.570 0.116 0.000 2.740 29 I HA 0.728 4.900 4.170 0.002 0.000 0.303 29 I C -1.429 174.821 176.117 0.222 0.000 1.044 29 I CA -1.177 60.203 61.300 0.134 0.000 1.064 29 I CB 1.963 40.013 38.000 0.084 0.000 1.249 29 I HN 0.661 nan 8.210 nan 0.000 0.433 30 F N 3.477 123.457 119.950 0.051 0.000 2.427 30 F HA 0.729 5.257 4.527 0.002 0.000 0.348 30 F C 0.404 176.233 175.800 0.049 0.000 1.125 30 F CA 0.080 58.109 58.000 0.048 0.000 0.989 30 F CB 1.334 40.354 39.000 0.034 0.000 1.165 30 F HN 0.989 nan 8.300 nan 0.000 0.442 31 G N 4.116 112.597 108.800 -0.531 0.000 3.439 31 G HA2 0.010 3.971 3.960 0.002 0.000 0.684 31 G HA3 0.010 3.971 3.960 0.002 0.000 0.684 31 G C -1.719 173.126 174.900 -0.092 0.000 1.005 31 G CA -0.256 44.574 45.100 -0.449 0.000 0.837 31 G HN 1.317 nan 8.290 nan 0.000 0.470 32 H N 0.728 119.684 119.070 -0.189 0.000 3.094 32 H HA 0.740 5.297 4.556 0.002 0.000 0.346 32 H C -0.811 174.487 175.328 -0.049 0.000 1.238 32 H CA -0.325 55.697 56.048 -0.044 0.000 1.209 32 H CB 1.919 31.744 29.762 0.105 0.000 1.911 32 H HN 0.779 nan 8.280 nan 0.000 0.540 33 Q N 4.485 123.942 119.800 -0.573 0.000 2.315 33 Q HA 0.590 4.931 4.340 0.002 0.000 0.273 33 Q C -1.574 174.234 176.000 -0.320 0.000 1.053 33 Q CA -0.974 54.649 55.803 -0.301 0.000 0.817 33 Q CB 1.897 30.481 28.738 -0.256 0.000 1.326 33 Q HN 0.725 nan 8.270 nan 0.000 0.423 34 M N 1.193 120.768 119.600 -0.041 0.000 2.618 34 M HA 0.683 5.164 4.480 0.002 0.000 0.281 34 M C -1.354 174.857 176.300 -0.147 0.000 1.267 34 M CA -1.086 54.151 55.300 -0.105 0.000 0.845 34 M CB 2.753 35.325 32.600 -0.046 0.000 1.732 34 M HN 0.519 nan 8.290 nan 0.000 0.461 35 R N 0.976 121.292 120.500 -0.306 0.000 2.686 35 R HA 0.762 5.103 4.340 0.002 0.000 0.283 35 R C -2.315 173.783 176.300 -0.336 0.000 0.978 35 R CA -0.445 55.534 56.100 -0.202 0.000 0.897 35 R CB 1.943 32.168 30.300 -0.126 0.000 1.192 35 R HN 0.766 nan 8.270 nan 0.000 0.457 36 F N 2.554 122.538 119.950 0.058 0.000 2.499 36 F HA 0.292 4.820 4.527 0.002 0.000 0.333 36 F C 0.219 176.075 175.800 0.093 0.000 1.138 36 F CA -0.992 57.062 58.000 0.089 0.000 0.945 36 F CB 1.614 40.699 39.000 0.142 0.000 1.181 36 F HN 0.373 nan 8.300 nan 0.000 0.435 37 N N 3.776 122.599 118.700 0.204 0.000 2.402 37 N HA 0.053 4.794 4.740 0.002 0.000 0.259 37 N C 0.727 176.338 175.510 0.167 0.000 1.167 37 N CA -0.080 53.061 53.050 0.151 0.000 0.949 37 N CB 0.699 39.243 38.487 0.095 0.000 1.212 37 N HN 0.548 nan 8.380 nan 0.000 0.493 38 L N 2.864 124.186 121.223 0.165 0.000 2.349 38 L HA -0.099 4.242 4.340 0.002 0.000 0.220 38 L C 2.168 179.133 176.870 0.157 0.000 1.130 38 L CA 1.237 56.173 54.840 0.160 0.000 0.791 38 L CB -0.614 41.505 42.059 0.099 0.000 0.918 38 L HN 0.624 nan 8.230 nan 0.000 0.444 39 Q N -0.726 119.145 119.800 0.118 0.000 2.230 39 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 39 Q C 1.455 177.519 176.000 0.107 0.000 0.963 39 Q CA 0.980 56.846 55.803 0.104 0.000 0.866 39 Q CB -0.054 28.731 28.738 0.077 0.000 0.931 39 Q HN 0.534 nan 8.270 nan 0.000 0.452 40 D N 0.105 120.572 120.400 0.110 0.000 2.219 40 D HA 0.032 4.673 4.640 0.002 0.000 0.205 40 D C 0.957 177.324 176.300 0.111 0.000 0.970 40 D CA 1.193 55.253 54.000 0.101 0.000 0.851 40 D CB 0.310 41.170 40.800 0.099 0.000 0.943 40 D HN 0.290 nan 8.370 nan 0.000 0.488 41 G N -0.793 108.089 108.800 0.138 0.000 2.352 41 G HA2 0.107 4.068 3.960 0.002 0.000 0.302 41 G HA3 0.107 4.068 3.960 0.002 0.000 0.302 41 G C -1.668 173.337 174.900 0.176 0.000 1.370 41 G CA -1.104 44.084 45.100 0.148 0.000 0.918 41 G HN 0.046 nan 8.290 nan 0.000 0.610 42 F N 3.141 123.085 119.950 -0.010 0.000 2.471 42 F HA 0.476 5.004 4.527 0.002 0.000 0.365 42 F C -1.127 174.608 175.800 -0.110 0.000 1.095 42 F CA -1.816 56.134 58.000 -0.082 0.000 1.174 42 F CB 1.423 40.309 39.000 -0.191 0.000 1.105 42 F HN 0.166 nan 8.300 nan 0.000 0.535 43 P HA -0.037 nan 4.420 nan 0.000 0.235 43 P C -0.827 176.093 177.300 -0.633 0.000 1.720 43 P CA 0.136 62.919 63.100 -0.528 0.000 1.003 43 P CB 0.012 31.317 31.700 -0.659 0.000 1.968 44 L N 2.929 123.892 121.223 -0.433 0.000 2.280 44 L HA 0.242 4.583 4.340 0.002 0.000 0.287 44 L C -0.047 176.718 176.870 -0.175 0.000 1.023 44 L CA -0.810 53.809 54.840 -0.368 0.000 0.819 44 L CB 1.574 43.406 42.059 -0.379 0.000 1.212 44 L HN -0.163 nan 8.230 nan 0.000 0.420 45 V N 4.666 124.471 119.914 -0.183 0.000 2.726 45 V HA -0.069 4.052 4.120 0.002 0.000 0.304 45 V C 1.544 177.730 176.094 0.154 0.000 1.115 45 V CA 1.477 63.732 62.300 -0.075 0.000 1.264 45 V CB 0.562 32.242 31.823 -0.237 0.000 0.867 45 V HN 1.027 nan 8.190 nan 0.000 0.498 46 T N -0.671 113.992 114.554 0.182 0.000 2.990 46 T HA -0.046 4.305 4.350 0.002 0.000 0.250 46 T C 1.412 176.246 174.700 0.224 0.000 1.041 46 T CA 0.488 62.730 62.100 0.236 0.000 1.010 46 T CB -0.064 68.937 68.868 0.221 0.000 1.003 46 T HN 0.773 nan 8.240 nan 0.000 0.499 47 T N 0.493 115.143 114.554 0.160 0.000 3.160 47 T HA 0.192 4.543 4.350 0.002 0.000 0.257 47 T C 0.349 175.084 174.700 0.059 0.000 1.147 47 T CA -0.096 62.040 62.100 0.059 0.000 1.064 47 T CB -0.704 68.159 68.868 -0.009 0.000 0.949 47 T HN 0.831 nan 8.240 nan 0.000 0.526 48 K N -0.260 120.199 120.400 0.098 0.000 2.589 48 K HA 0.360 4.681 4.320 0.002 0.000 0.265 48 K C -1.205 175.446 176.600 0.084 0.000 0.935 48 K CA -1.092 55.243 56.287 0.080 0.000 0.850 48 K CB 1.355 33.875 32.500 0.034 0.000 1.372 48 K HN -0.021 nan 8.250 nan 0.000 0.420 49 R N 2.577 123.121 120.500 0.073 0.000 2.421 49 R HA 0.193 4.534 4.340 0.002 0.000 0.305 49 R C -1.055 175.337 176.300 0.153 0.000 1.039 49 R CA -0.172 55.980 56.100 0.086 0.000 1.003 49 R CB 0.163 30.490 30.300 0.046 0.000 0.959 49 R HN 0.679 nan 8.270 nan 0.000 0.427 50 C N 3.606 123.053 119.300 0.244 0.000 2.358 50 C HA 0.214 4.675 4.460 0.002 0.000 0.342 50 C C 0.121 175.227 174.990 0.192 0.000 1.234 50 C CA -0.640 58.485 59.018 0.178 0.000 1.969 50 C CB 0.689 28.458 27.740 0.049 0.000 2.346 50 C HN 0.836 nan 8.230 nan 0.000 0.525 51 H N 2.147 121.245 119.070 0.046 0.000 2.882 51 H HA 0.258 4.815 4.556 0.002 0.000 0.258 51 H C 0.920 176.190 175.328 -0.096 0.000 1.579 51 H CA -0.311 55.756 56.048 0.032 0.000 1.340 51 H CB 0.003 29.825 29.762 0.100 0.000 1.645 51 H HN 0.618 nan 8.280 nan 0.000 0.541 52 L N 3.167 124.267 121.223 -0.205 0.000 2.129 52 L HA -0.177 4.164 4.340 0.002 0.000 0.212 52 L C 2.539 179.289 176.870 -0.199 0.000 1.087 52 L CA 1.571 56.263 54.840 -0.245 0.000 0.757 52 L CB -0.407 41.530 42.059 -0.203 0.000 0.896 52 L HN 0.592 nan 8.230 nan 0.000 0.434 53 R N -1.307 119.036 120.500 -0.261 0.000 2.117 53 R HA -0.183 4.158 4.340 0.002 0.000 0.243 53 R C 2.224 178.514 176.300 -0.016 0.000 1.143 53 R CA 1.844 57.863 56.100 -0.134 0.000 0.968 53 R CB -0.194 29.885 30.300 -0.369 0.000 0.863 53 R HN 0.412 nan 8.270 nan 0.000 0.444 54 S N 0.428 116.167 115.700 0.064 0.000 2.371 54 S HA -0.030 4.441 4.470 0.002 0.000 0.224 54 S C 1.888 176.529 174.600 0.068 0.000 1.029 54 S CA 0.985 59.314 58.200 0.215 0.000 0.978 54 S CB -0.080 63.410 63.200 0.483 0.000 0.833 54 S HN 0.282 nan 8.310 nan 0.000 0.466 55 I N 1.531 121.980 120.570 -0.202 0.000 2.163 55 I HA -0.225 3.947 4.170 0.002 0.000 0.243 55 I C 2.049 178.069 176.117 -0.162 0.000 1.085 55 I CA 1.378 62.498 61.300 -0.301 0.000 1.347 55 I CB -0.497 37.200 38.000 -0.505 0.000 1.044 55 I HN 0.267 nan 8.210 nan 0.000 0.408 56 I N -0.173 120.307 120.570 -0.151 0.000 2.202 56 I HA -0.302 3.869 4.170 0.002 0.000 0.242 56 I C 2.648 178.731 176.117 -0.056 0.000 1.091 56 I CA 1.333 62.534 61.300 -0.165 0.000 1.368 56 I CB -0.759 37.174 38.000 -0.112 0.000 1.058 56 I HN 0.301 nan 8.210 nan 0.000 0.410 57 H N 0.452 119.565 119.070 0.072 0.000 2.421 57 H HA -0.173 4.384 4.556 0.002 0.000 0.298 57 H C 2.092 177.522 175.328 0.171 0.000 1.087 57 H CA 1.443 57.578 56.048 0.145 0.000 1.330 57 H CB -0.092 29.657 29.762 -0.020 0.000 1.388 57 H HN 0.468 nan 8.280 nan 0.000 0.526 58 E N 0.437 120.713 120.200 0.128 0.000 2.072 58 E HA -0.135 4.216 4.350 0.002 0.000 0.191 58 E C 2.184 178.616 176.600 -0.280 0.000 0.985 58 E CA 0.478 56.853 56.400 -0.041 0.000 0.801 58 E CB 0.024 29.678 29.700 -0.077 0.000 0.750 58 E HN 0.184 nan 8.360 nan 0.000 0.452 59 L N 0.896 122.021 121.223 -0.163 0.000 2.093 59 L HA -0.107 4.234 4.340 0.002 0.000 0.208 59 L C 2.135 179.080 176.870 0.126 0.000 1.085 59 L CA 1.335 56.148 54.840 -0.045 0.000 0.755 59 L CB -0.226 41.813 42.059 -0.033 0.000 0.904 59 L HN 0.197 nan 8.230 nan 0.000 0.435 60 L N -2.292 119.026 121.223 0.158 0.000 2.141 60 L HA -0.203 4.138 4.340 0.002 0.000 0.209 60 L C 2.333 179.303 176.870 0.167 0.000 1.094 60 L CA 1.230 56.198 54.840 0.214 0.000 0.763 60 L CB -0.759 41.467 42.059 0.279 0.000 0.908 60 L HN 0.496 nan 8.230 nan 0.000 0.437 61 W N 0.857 122.110 121.300 -0.078 0.000 2.355 61 W HA -0.200 4.460 4.660 0.001 0.000 0.309 61 W C 2.267 178.780 176.519 -0.011 0.000 1.206 61 W CA 1.359 58.596 57.345 -0.180 0.000 1.284 61 W CB -0.581 28.848 29.460 -0.051 0.000 1.145 61 W HN -0.037 nan 8.180 nan 0.000 0.502 62 F N 0.213 120.121 119.950 -0.069 0.000 2.095 62 F HA -0.273 4.255 4.527 0.001 0.000 0.298 62 F C 2.238 177.957 175.800 -0.134 0.000 1.104 62 F CA 1.149 58.922 58.000 -0.378 0.000 1.232 62 F CB -0.784 37.921 39.000 -0.493 0.000 0.987 62 F HN -0.213 nan 8.300 nan 0.000 0.475 63 L N -0.399 121.032 121.223 0.346 0.000 2.362 63 L HA -0.197 4.144 4.340 0.002 0.000 0.219 63 L C 2.034 179.091 176.870 0.312 0.000 1.134 63 L CA 0.931 56.052 54.840 0.469 0.000 0.807 63 L CB -0.559 41.804 42.059 0.505 0.000 0.927 63 L HN 0.231 nan 8.230 nan 0.000 0.447 64 Q N -0.158 119.707 119.800 0.108 0.000 2.389 64 Q HA 0.048 4.389 4.340 0.002 0.000 0.204 64 Q C 1.442 177.387 176.000 -0.091 0.000 0.944 64 Q CA 0.627 56.421 55.803 -0.015 0.000 0.908 64 Q CB 0.306 28.990 28.738 -0.090 0.000 1.002 64 Q HN 0.567 nan 8.270 nan 0.000 0.493 65 G N 1.784 110.521 108.800 -0.105 0.000 2.137 65 G HA2 -0.229 3.732 3.960 0.002 0.000 0.237 65 G HA3 -0.229 3.732 3.960 0.002 0.000 0.237 65 G C -0.457 174.300 174.900 -0.237 0.000 1.002 65 G CA 0.241 45.258 45.100 -0.138 0.000 0.702 65 G HN 0.326 nan 8.290 nan 0.000 0.515 66 D N -0.012 120.162 120.400 -0.377 0.000 2.225 66 D HA 0.645 5.286 4.640 0.002 0.000 0.249 66 D C 1.524 177.409 176.300 -0.693 0.000 1.052 66 D CA 0.505 54.264 54.000 -0.403 0.000 0.909 66 D CB 1.121 41.759 40.800 -0.271 0.000 1.186 66 D HN 0.323 nan 8.370 nan 0.000 0.431 67 T N -0.377 113.996 114.554 -0.302 0.000 3.144 67 T HA 0.195 4.546 4.350 0.002 0.000 0.290 67 T C 0.353 175.156 174.700 0.173 0.000 0.966 67 T CA -0.655 61.318 62.100 -0.212 0.000 0.907 67 T CB -0.205 68.544 68.868 -0.198 0.000 1.152 67 T HN 0.278 nan 8.240 nan 0.000 0.532 68 N N 1.853 120.734 118.700 0.301 0.000 2.399 68 N HA 0.321 5.062 4.740 0.002 0.000 0.295 68 N C 1.066 176.792 175.510 0.360 0.000 1.048 68 N CA -0.526 52.685 53.050 0.268 0.000 0.886 68 N CB 1.840 40.423 38.487 0.160 0.000 1.185 68 N HN 0.417 nan 8.380 nan 0.000 0.487 69 I N 0.835 121.469 120.570 0.108 0.000 3.444 69 I HA 0.073 4.244 4.170 0.002 0.000 0.287 69 I C 1.709 177.674 176.117 -0.252 0.000 1.302 69 I CA 0.232 61.428 61.300 -0.174 0.000 1.368 69 I CB -0.160 37.644 38.000 -0.327 0.000 1.048 69 I HN 0.367 nan 8.210 nan 0.000 0.487 70 A N 1.961 124.751 122.820 -0.050 0.000 1.892 70 A HA -0.306 4.015 4.320 0.002 0.000 0.218 70 A C 2.307 179.918 177.584 0.045 0.000 1.188 70 A CA 2.212 54.257 52.037 0.014 0.000 0.631 70 A CB -1.253 17.798 19.000 0.085 0.000 0.822 70 A HN 0.686 nan 8.150 nan 0.000 0.447 71 Y N 0.636 120.930 120.300 -0.010 0.000 2.097 71 Y HA -0.224 4.327 4.550 0.001 0.000 0.282 71 Y C 2.005 177.818 175.900 -0.145 0.000 1.152 71 Y CA 2.064 60.155 58.100 -0.016 0.000 1.136 71 Y CB -0.430 38.103 38.460 0.121 0.000 0.975 71 Y HN 0.231 nan 8.280 nan 0.000 0.498 72 L N -0.786 120.240 121.223 -0.328 0.000 2.042 72 L HA -0.302 4.039 4.340 0.002 0.000 0.210 72 L C 2.492 179.212 176.870 -0.250 0.000 1.076 72 L CA 1.904 56.489 54.840 -0.426 0.000 0.749 72 L CB -0.912 40.875 42.059 -0.454 0.000 0.893 72 L HN 0.401 nan 8.230 nan 0.000 0.432 73 H N 0.062 118.985 119.070 -0.246 0.000 2.321 73 H HA -0.168 4.389 4.556 0.001 0.000 0.300 73 H C 2.002 177.202 175.328 -0.214 0.000 1.087 73 H CA 1.257 57.196 56.048 -0.182 0.000 1.319 73 H CB 0.165 29.868 29.762 -0.099 0.000 1.379 73 H HN 0.494 nan 8.280 nan 0.000 0.501 74 E N 0.813 120.949 120.200 -0.107 0.000 2.515 74 E HA -0.103 4.248 4.350 0.002 0.000 0.201 74 E C 0.322 176.753 176.600 -0.282 0.000 1.071 74 E CA 0.761 57.066 56.400 -0.158 0.000 0.880 74 E CB -0.136 29.500 29.700 -0.107 0.000 0.828 74 E HN 0.520 nan 8.360 nan 0.000 0.540 75 N N 0.494 118.942 118.700 -0.419 0.000 2.241 75 N HA 0.088 4.829 4.740 0.002 0.000 0.238 75 N C -0.742 174.518 175.510 -0.417 0.000 1.244 75 N CA -0.259 52.448 53.050 -0.571 0.000 0.880 75 N CB 0.700 38.492 38.487 -1.157 0.000 1.179 75 N HN 0.030 nan 8.380 nan 0.000 0.513 76 N N -0.200 118.346 118.700 -0.256 0.000 2.741 76 N HA -0.143 4.598 4.740 0.002 0.000 0.250 76 N C -1.001 174.444 175.510 -0.107 0.000 1.115 76 N CA 0.552 53.506 53.050 -0.161 0.000 0.724 76 N CB -1.349 37.064 38.487 -0.124 0.000 1.090 76 N HN 0.037 nan 8.380 nan 0.000 0.558 77 V N 1.157 121.000 119.914 -0.117 0.000 2.407 77 V HA 0.375 4.496 4.120 0.002 0.000 0.278 77 V C 1.442 177.558 176.094 0.036 0.000 1.037 77 V CA 0.329 62.609 62.300 -0.033 0.000 0.900 77 V CB 1.665 33.456 31.823 -0.053 0.000 0.983 77 V HN 0.422 nan 8.190 nan 0.000 0.459 78 T N 0.515 115.094 114.554 0.042 0.000 3.132 78 T HA 0.170 4.521 4.350 0.002 0.000 0.274 78 T C 1.304 176.045 174.700 0.069 0.000 1.011 78 T CA 0.165 62.317 62.100 0.086 0.000 0.899 78 T CB -0.317 68.561 68.868 0.017 0.000 1.089 78 T HN 0.598 nan 8.240 nan 0.000 0.543 79 I N -3.291 117.304 120.570 0.041 0.000 2.700 79 I HA 0.145 4.317 4.170 0.002 0.000 0.261 79 I C 1.381 177.476 176.117 -0.037 0.000 1.219 79 I CA 0.843 62.111 61.300 -0.053 0.000 1.463 79 I CB -0.447 37.459 38.000 -0.158 0.000 1.092 79 I HN 0.214 nan 8.210 nan 0.000 0.452 80 W N 1.253 122.675 121.300 0.202 0.000 3.008 80 W HA 0.187 4.848 4.660 0.001 0.000 0.355 80 W C 1.556 178.264 176.519 0.316 0.000 1.095 80 W CA -0.449 57.123 57.345 0.378 0.000 1.738 80 W CB 0.211 29.797 29.460 0.210 0.000 1.091 80 W HN 0.019 nan 8.180 nan 0.000 0.574 81 D N 0.975 121.549 120.400 0.290 0.000 2.133 81 D HA -0.219 4.423 4.640 0.002 0.000 0.195 81 D C 1.419 177.706 176.300 -0.021 0.000 0.997 81 D CA 1.568 55.652 54.000 0.140 0.000 0.840 81 D CB -0.263 40.601 40.800 0.106 0.000 0.947 81 D HN 0.176 nan 8.370 nan 0.000 0.452 82 E N -0.945 119.057 120.200 -0.331 0.000 2.472 82 E HA -0.091 4.260 4.350 0.002 0.000 0.200 82 E C 1.226 177.358 176.600 -0.780 0.000 1.046 82 E CA 0.445 56.400 56.400 -0.742 0.000 0.871 82 E CB -0.131 28.794 29.700 -1.293 0.000 0.806 82 E HN 0.539 nan 8.360 nan 0.000 0.533 83 W N -0.557 120.856 121.300 0.189 0.000 2.871 83 W HA 0.502 5.164 4.660 0.002 0.000 0.340 83 W C 0.444 177.072 176.519 0.183 0.000 1.058 83 W CA -0.440 57.034 57.345 0.215 0.000 1.633 83 W CB -0.006 29.662 29.460 0.347 0.000 1.067 83 W HN -0.094 nan 8.180 nan 0.000 0.554 84 A N 2.176 125.180 122.820 0.306 0.000 2.332 84 A HA 0.309 4.630 4.320 0.002 0.000 0.258 84 A C 0.353 178.010 177.584 0.123 0.000 1.087 84 A CA 0.056 52.217 52.037 0.206 0.000 0.802 84 A CB 0.325 19.424 19.000 0.164 0.000 1.042 84 A HN 0.142 nan 8.150 nan 0.000 0.489 85 D N 0.248 120.706 120.400 0.097 0.000 2.507 85 D HA 0.235 4.876 4.640 0.002 0.000 0.280 85 D C 0.555 176.886 176.300 0.052 0.000 1.219 85 D CA -0.183 53.857 54.000 0.066 0.000 1.085 85 D CB -0.169 40.665 40.800 0.056 0.000 1.134 85 D HN 0.438 nan 8.370 nan 0.000 0.583 86 E N -0.696 119.528 120.200 0.040 0.000 2.160 86 E HA -0.172 4.179 4.350 0.002 0.000 0.195 86 E C 1.099 177.721 176.600 0.038 0.000 0.991 86 E CA 1.585 58.005 56.400 0.034 0.000 0.810 86 E CB -0.603 29.112 29.700 0.026 0.000 0.742 86 E HN 0.532 nan 8.360 nan 0.000 0.466 87 N N -0.855 117.868 118.700 0.038 0.000 2.336 87 N HA 0.186 4.927 4.740 0.002 0.000 0.189 87 N C 0.659 176.194 175.510 0.043 0.000 1.113 87 N CA 0.354 53.427 53.050 0.038 0.000 0.858 87 N CB 1.028 39.534 38.487 0.032 0.000 0.970 87 N HN 0.255 nan 8.380 nan 0.000 0.471 88 G N 0.517 109.345 108.800 0.047 0.000 2.159 88 G HA2 -0.239 3.722 3.960 0.002 0.000 0.256 88 G HA3 -0.239 3.722 3.960 0.002 0.000 0.256 88 G C -0.575 174.367 174.900 0.069 0.000 0.977 88 G CA -0.186 44.939 45.100 0.042 0.000 0.652 88 G HN 0.287 nan 8.290 nan 0.000 0.531 89 D N -0.393 120.048 120.400 0.069 0.000 2.313 89 D HA 0.488 5.129 4.640 0.002 0.000 0.247 89 D C 1.341 177.694 176.300 0.087 0.000 1.094 89 D CA -0.098 53.944 54.000 0.070 0.000 0.925 89 D CB 1.392 42.216 40.800 0.040 0.000 1.188 89 D HN 0.150 nan 8.370 nan 0.000 0.430 90 L N 0.695 121.960 121.223 0.070 0.000 2.858 90 L HA 0.248 4.589 4.340 0.002 0.000 0.251 90 L C 1.056 177.918 176.870 -0.012 0.000 1.149 90 L CA 0.006 54.884 54.840 0.064 0.000 0.955 90 L CB 0.324 42.407 42.059 0.039 0.000 1.289 90 L HN 0.650 nan 8.230 nan 0.000 0.542 91 G N 1.468 110.249 108.800 -0.032 0.000 2.795 91 G HA2 -0.176 3.785 3.960 0.002 0.000 0.664 91 G HA3 -0.176 3.785 3.960 0.002 0.000 0.664 91 G C -2.562 172.258 174.900 -0.132 0.000 1.381 91 G CA -0.685 44.371 45.100 -0.073 0.000 0.853 91 G HN -0.005 nan 8.290 nan 0.000 0.545 92 P HA 0.277 nan 4.420 nan 0.000 0.238 92 P C 1.051 178.191 177.300 -0.266 0.000 1.729 92 P CA 0.647 63.631 63.100 -0.193 0.000 1.055 92 P CB -0.460 31.130 31.700 -0.183 0.000 1.980 93 V N -0.643 119.083 119.914 -0.313 0.000 3.743 93 V HA 0.106 4.227 4.120 0.002 0.000 0.274 93 V C 1.649 177.441 176.094 -0.503 0.000 1.001 93 V CA -0.282 61.734 62.300 -0.472 0.000 0.890 93 V CB -1.189 30.327 31.823 -0.511 0.000 1.225 93 V HN 0.088 nan 8.190 nan 0.000 0.411 94 Y N 1.416 121.428 120.300 -0.480 0.000 2.024 94 Y HA -0.265 4.287 4.550 0.002 0.000 0.257 94 Y C 2.808 178.162 175.900 -0.909 0.000 1.233 94 Y CA 2.798 60.408 58.100 -0.816 0.000 1.087 94 Y CB -1.815 35.790 38.460 -1.424 0.000 0.905 94 Y HN 0.741 nan 8.280 nan 0.000 0.503 95 G N -0.625 107.787 108.800 -0.648 0.000 2.513 95 G HA2 -0.402 3.559 3.960 0.002 0.000 0.219 95 G HA3 -0.402 3.559 3.960 0.002 0.000 0.219 95 G C 1.631 176.400 174.900 -0.219 0.000 1.160 95 G CA 1.639 46.452 45.100 -0.478 0.000 0.767 95 G HN 0.427 nan 8.290 nan 0.000 0.571 96 K N -0.058 120.216 120.400 -0.209 0.000 2.025 96 K HA -0.048 4.273 4.320 0.002 0.000 0.207 96 K C 2.582 179.206 176.600 0.040 0.000 1.049 96 K CA 1.334 57.568 56.287 -0.090 0.000 0.933 96 K CB -0.198 32.223 32.500 -0.130 0.000 0.714 96 K HN 0.202 nan 8.250 nan 0.000 0.438 97 Q N -0.494 119.339 119.800 0.056 0.000 2.119 97 Q HA -0.136 4.205 4.340 0.002 0.000 0.201 97 Q C 1.937 178.219 176.000 0.471 0.000 0.972 97 Q CA 1.273 57.232 55.803 0.261 0.000 0.847 97 Q CB -0.408 28.481 28.738 0.251 0.000 0.903 97 Q HN 0.441 nan 8.270 nan 0.000 0.433 98 W N 1.293 122.670 121.300 0.129 0.000 2.358 98 W HA -0.083 4.579 4.660 0.003 0.000 0.303 98 W C 2.019 178.620 176.519 0.137 0.000 1.208 98 W CA 0.760 58.193 57.345 0.147 0.000 1.274 98 W CB -0.202 29.354 29.460 0.160 0.000 1.138 98 W HN 0.130 nan 8.180 nan 0.000 0.515 99 R N -1.080 119.626 120.500 0.342 0.000 2.282 99 R HA 0.363 4.704 4.340 0.002 0.000 0.195 99 R C 0.306 176.695 176.300 0.149 0.000 0.909 99 R CA 0.790 57.010 56.100 0.198 0.000 1.039 99 R CB -0.131 30.225 30.300 0.093 0.000 1.015 99 R HN -0.002 nan 8.270 nan 0.000 0.513 100 A N 0.566 123.499 122.820 0.189 0.000 3.399 100 A HA 0.124 4.445 4.320 0.002 0.000 0.262 100 A C -1.307 176.470 177.584 0.321 0.000 1.145 100 A CA -0.686 51.487 52.037 0.227 0.000 0.916 100 A CB -0.113 18.955 19.000 0.113 0.000 1.360 100 A HN 0.306 nan 8.150 nan 0.000 0.628 101 W N 4.390 125.752 121.300 0.103 0.000 2.446 101 W HA 0.311 4.973 4.660 0.003 0.000 0.316 101 W C -2.835 173.676 176.519 -0.012 0.000 1.376 101 W CA -1.960 55.414 57.345 0.048 0.000 1.300 101 W CB 0.827 30.306 29.460 0.032 0.000 1.351 101 W HN 0.363 nan 8.180 nan 0.000 0.530 102 P HA 0.007 nan 4.420 nan 0.000 0.276 102 P C 0.274 177.529 177.300 -0.076 0.000 1.264 102 P CA 0.337 63.293 63.100 -0.240 0.000 0.769 102 P CB 0.831 32.388 31.700 -0.239 0.000 0.840 103 T N 1.731 116.260 114.554 -0.042 0.000 2.816 103 T HA 0.312 4.663 4.350 0.002 0.000 0.282 103 T C -1.600 173.088 174.700 -0.020 0.000 0.993 103 T CA -1.573 60.564 62.100 0.061 0.000 0.994 103 T CB 0.010 68.904 68.868 0.042 0.000 1.025 103 T HN 0.112 nan 8.240 nan 0.000 0.529 104 P HA 0.037 nan 4.420 nan 0.000 0.219 104 P C 0.512 177.802 177.300 -0.016 0.000 1.150 104 P CA 0.841 63.938 63.100 -0.005 0.000 0.814 104 P CB -0.190 31.519 31.700 0.015 0.000 0.787 105 D N -1.734 118.660 120.400 -0.010 0.000 2.352 105 D HA 0.230 4.871 4.640 0.002 0.000 0.236 105 D C 1.255 177.545 176.300 -0.017 0.000 1.148 105 D CA 0.252 54.246 54.000 -0.009 0.000 0.844 105 D CB -1.005 39.795 40.800 0.000 0.000 0.933 105 D HN 0.162 nan 8.370 nan 0.000 0.507 106 G N -0.179 108.595 108.800 -0.043 0.000 2.179 106 G HA2 -0.363 3.598 3.960 0.002 0.000 0.260 106 G HA3 -0.363 3.598 3.960 0.002 0.000 0.260 106 G C 0.500 175.367 174.900 -0.055 0.000 0.977 106 G CA -0.019 45.056 45.100 -0.042 0.000 0.641 106 G HN 0.468 nan 8.290 nan 0.000 0.533 107 R N -0.157 120.296 120.500 -0.078 0.000 2.541 107 R HA 0.692 5.033 4.340 0.002 0.000 0.263 107 R C -0.157 176.011 176.300 -0.219 0.000 1.112 107 R CA -0.476 55.604 56.100 -0.034 0.000 1.170 107 R CB 0.508 30.813 30.300 0.008 0.000 1.167 107 R HN 0.410 nan 8.270 nan 0.000 0.582 108 H N 0.552 119.663 119.070 0.068 0.000 2.877 108 H HA 0.315 4.872 4.556 0.002 0.000 0.347 108 H C -0.788 174.594 175.328 0.091 0.000 1.042 108 H CA -0.492 55.612 56.048 0.092 0.000 1.276 108 H CB 1.474 31.270 29.762 0.057 0.000 1.681 108 H HN 0.301 nan 8.280 nan 0.000 0.521 109 I N 2.381 123.076 120.570 0.207 0.000 2.336 109 I HA 0.017 4.188 4.170 0.002 0.000 0.292 109 I C 0.260 176.460 176.117 0.138 0.000 0.991 109 I CA -0.497 60.878 61.300 0.125 0.000 1.227 109 I CB 1.377 39.392 38.000 0.026 0.000 1.366 109 I HN 0.436 nan 8.210 nan 0.000 0.466 110 D N 6.152 126.613 120.400 0.101 0.000 2.441 110 D HA 0.116 4.758 4.640 0.002 0.000 0.221 110 D C 0.862 177.213 176.300 0.086 0.000 1.156 110 D CA 0.006 54.074 54.000 0.113 0.000 0.896 110 D CB 0.900 41.759 40.800 0.098 0.000 1.028 110 D HN 0.492 nan 8.370 nan 0.000 0.509 111 Q N 2.672 122.518 119.800 0.076 0.000 2.119 111 Q HA -0.115 4.226 4.340 0.002 0.000 0.201 111 Q C 1.675 177.676 176.000 0.001 0.000 0.972 111 Q CA 0.729 56.522 55.803 -0.016 0.000 0.847 111 Q CB 0.409 29.094 28.738 -0.088 0.000 0.903 111 Q HN 0.581 nan 8.270 nan 0.000 0.433 112 I N 0.673 121.305 120.570 0.103 0.000 2.179 112 I HA -0.218 3.953 4.170 0.002 0.000 0.242 112 I C 2.175 178.358 176.117 0.110 0.000 1.088 112 I CA 1.547 62.925 61.300 0.130 0.000 1.357 112 I CB -1.443 36.757 38.000 0.334 0.000 1.051 112 I HN 0.196 nan 8.210 nan 0.000 0.409 113 T N 0.742 115.416 114.554 0.199 0.000 2.777 113 T HA -0.144 4.207 4.350 0.002 0.000 0.266 113 T C 1.914 176.643 174.700 0.048 0.000 1.040 113 T CA 2.176 64.367 62.100 0.153 0.000 1.141 113 T CB -0.512 68.478 68.868 0.203 0.000 0.868 113 T HN 0.570 nan 8.240 nan 0.000 0.444 114 T N 0.727 115.297 114.554 0.026 0.000 2.759 114 T HA -0.080 4.272 4.350 0.002 0.000 0.269 114 T C 2.019 176.693 174.700 -0.044 0.000 1.042 114 T CA 0.980 63.071 62.100 -0.014 0.000 1.140 114 T CB -0.914 67.935 68.868 -0.031 0.000 0.864 114 T HN 0.193 nan 8.240 nan 0.000 0.455 115 V N 1.058 120.935 119.914 -0.061 0.000 2.358 115 V HA -0.040 4.081 4.120 0.002 0.000 0.246 115 V C 2.681 178.687 176.094 -0.147 0.000 1.047 115 V CA 1.064 63.300 62.300 -0.105 0.000 1.035 115 V CB -0.715 31.034 31.823 -0.123 0.000 0.658 115 V HN 0.331 nan 8.190 nan 0.000 0.452 116 L N 0.504 121.650 121.223 -0.128 0.000 2.083 116 L HA -0.120 4.221 4.340 0.002 0.000 0.209 116 L C 2.210 179.029 176.870 -0.085 0.000 1.083 116 L CA 1.754 56.518 54.840 -0.128 0.000 0.752 116 L CB -1.472 40.527 42.059 -0.100 0.000 0.899 116 L HN 0.375 nan 8.230 nan 0.000 0.433 117 N N -0.837 117.831 118.700 -0.053 0.000 2.270 117 N HA -0.141 4.601 4.740 0.002 0.000 0.181 117 N C 1.798 177.281 175.510 -0.046 0.000 1.016 117 N CA 0.772 53.799 53.050 -0.038 0.000 0.870 117 N CB -0.021 38.454 38.487 -0.019 0.000 0.979 117 N HN 0.502 nan 8.380 nan 0.000 0.431 118 Q N 0.308 120.074 119.800 -0.056 0.000 2.123 118 Q HA 0.058 4.399 4.340 0.002 0.000 0.199 118 Q C 2.100 178.063 176.000 -0.061 0.000 0.966 118 Q CA 0.687 56.459 55.803 -0.052 0.000 0.845 118 Q CB 0.008 28.717 28.738 -0.048 0.000 0.907 118 Q HN 0.331 nan 8.270 nan 0.000 0.439 119 L N 0.700 121.869 121.223 -0.090 0.000 2.141 119 L HA -0.182 4.159 4.340 0.002 0.000 0.209 119 L C 2.525 179.351 176.870 -0.073 0.000 1.094 119 L CA 1.084 55.867 54.840 -0.096 0.000 0.763 119 L CB -0.331 41.635 42.059 -0.155 0.000 0.908 119 L HN 0.185 nan 8.230 nan 0.000 0.437 120 K N 0.234 120.595 120.400 -0.065 0.000 2.007 120 K HA -0.112 4.209 4.320 0.002 0.000 0.206 120 K C 1.656 178.232 176.600 -0.040 0.000 1.047 120 K CA 1.420 57.677 56.287 -0.049 0.000 0.937 120 K CB 0.118 32.592 32.500 -0.043 0.000 0.718 120 K HN 0.319 nan 8.250 nan 0.000 0.438 121 N N 0.085 118.763 118.700 -0.037 0.000 2.388 121 N HA -0.066 4.675 4.740 0.002 0.000 0.176 121 N C -0.204 175.287 175.510 -0.031 0.000 1.062 121 N CA 0.659 53.691 53.050 -0.030 0.000 0.895 121 N CB 0.489 38.962 38.487 -0.024 0.000 1.018 121 N HN 0.187 nan 8.380 nan 0.000 0.456 122 D N 0.270 120.649 120.400 -0.036 0.000 2.849 122 D HA 0.156 4.797 4.640 0.002 0.000 0.314 122 D C -1.915 174.361 176.300 -0.041 0.000 1.210 122 D CA -1.558 52.421 54.000 -0.034 0.000 0.756 122 D CB 0.845 41.629 40.800 -0.028 0.000 1.222 122 D HN -0.039 nan 8.370 nan 0.000 0.521 123 P HA -0.068 nan 4.420 nan 0.000 0.225 123 P C 0.386 177.634 177.300 -0.086 0.000 1.148 123 P CA 0.716 63.777 63.100 -0.066 0.000 0.779 123 P CB 0.548 32.205 31.700 -0.073 0.000 0.780 124 D N -0.403 119.952 120.400 -0.075 0.000 2.340 124 D HA 0.005 4.647 4.640 0.002 0.000 0.220 124 D C 0.823 177.098 176.300 -0.041 0.000 1.039 124 D CA 0.334 54.285 54.000 -0.082 0.000 0.866 124 D CB 0.001 40.763 40.800 -0.064 0.000 0.913 124 D HN 0.143 nan 8.370 nan 0.000 0.523 125 S N 0.455 116.140 115.700 -0.025 0.000 2.560 125 S HA 0.050 4.521 4.470 0.002 0.000 0.284 125 S C 1.028 175.644 174.600 0.026 0.000 1.327 125 S CA -0.191 58.008 58.200 -0.002 0.000 1.055 125 S CB 0.686 63.882 63.200 -0.006 0.000 0.868 125 S HN 0.087 nan 8.310 nan 0.000 0.506 126 R N 2.725 123.247 120.500 0.037 0.000 2.466 126 R HA 0.236 4.577 4.340 0.002 0.000 0.279 126 R C 0.639 176.971 176.300 0.052 0.000 0.976 126 R CA 0.007 56.147 56.100 0.067 0.000 1.081 126 R CB 0.213 30.550 30.300 0.062 0.000 1.215 126 R HN 0.554 nan 8.270 nan 0.000 0.546 127 R N 0.528 121.046 120.500 0.030 0.000 2.629 127 R HA 0.283 4.624 4.340 0.002 0.000 0.386 127 R C -0.140 176.152 176.300 -0.013 0.000 1.071 127 R CA -0.142 55.961 56.100 0.006 0.000 1.104 127 R CB 0.645 30.938 30.300 -0.012 0.000 1.370 127 R HN 0.076 nan 8.270 nan 0.000 0.574 128 I N 2.330 122.916 120.570 0.026 0.000 2.270 128 I HA 0.171 4.342 4.170 0.002 0.000 0.300 128 I C -0.161 175.971 176.117 0.025 0.000 1.186 128 I CA 0.446 61.774 61.300 0.048 0.000 1.431 128 I CB -0.215 37.863 38.000 0.129 0.000 1.485 128 I HN 0.012 nan 8.210 nan 0.000 0.650 129 I N 4.519 125.006 120.570 -0.137 0.000 2.785 129 I HA 0.524 4.695 4.170 0.002 0.000 0.302 129 I C -0.592 175.203 176.117 -0.538 0.000 1.069 129 I CA -1.004 60.062 61.300 -0.389 0.000 1.045 129 I CB 2.799 40.528 38.000 -0.453 0.000 1.236 129 I HN -0.043 nan 8.210 nan 0.000 0.429 130 V N 3.176 122.542 119.914 -0.914 0.000 2.577 130 V HA 0.452 4.574 4.120 0.002 0.000 0.303 130 V C -0.511 175.025 176.094 -0.931 0.000 1.042 130 V CA -0.483 61.257 62.300 -0.933 0.000 0.872 130 V CB 1.840 32.834 31.823 -1.382 0.000 0.998 130 V HN 0.753 nan 8.190 nan 0.000 0.423 131 S N 3.104 118.537 115.700 -0.446 0.000 2.502 131 S HA 0.743 5.214 4.470 0.002 0.000 0.304 131 S C 0.552 175.391 174.600 0.398 0.000 1.097 131 S CA 0.243 58.427 58.200 -0.026 0.000 1.045 131 S CB 1.932 65.210 63.200 0.130 0.000 1.019 131 S HN 1.042 nan 8.310 nan 0.000 0.481 132 A N 4.442 127.585 122.820 0.538 0.000 2.348 132 A HA 0.256 4.577 4.320 0.002 0.000 0.224 132 A C 0.494 178.323 177.584 0.408 0.000 1.227 132 A CA -0.476 51.870 52.037 0.514 0.000 0.885 132 A CB -0.027 19.271 19.000 0.497 0.000 0.933 132 A HN 0.865 nan 8.150 nan 0.000 0.506 133 W N 2.314 123.830 121.300 0.360 0.000 2.081 133 W HA 0.202 4.864 4.660 0.003 0.000 0.433 133 W C -0.547 176.107 176.519 0.226 0.000 0.876 133 W CA -0.480 57.013 57.345 0.246 0.000 1.631 133 W CB 0.071 29.684 29.460 0.254 0.000 1.757 133 W HN 0.212 nan 8.180 nan 0.000 0.298 134 N N 3.848 122.350 118.700 -0.331 0.000 2.645 134 N HA 0.033 4.774 4.740 0.002 0.000 0.233 134 N C 0.999 176.195 175.510 -0.523 0.000 1.058 134 N CA 0.004 52.685 53.050 -0.616 0.000 0.942 134 N CB 0.884 38.715 38.487 -1.093 0.000 1.210 134 N HN 0.121 nan 8.380 nan 0.000 0.512 135 V N 2.880 122.604 119.914 -0.317 0.000 2.277 135 V HA -0.281 3.840 4.120 0.002 0.000 0.253 135 V C 2.332 178.292 176.094 -0.225 0.000 1.067 135 V CA 2.465 64.624 62.300 -0.235 0.000 1.047 135 V CB -0.981 30.846 31.823 0.008 0.000 0.649 135 V HN 0.711 nan 8.190 nan 0.000 0.447 136 G N -1.267 107.410 108.800 -0.206 0.000 2.470 136 G HA2 -0.188 3.773 3.960 0.002 0.000 0.220 136 G HA3 -0.188 3.773 3.960 0.002 0.000 0.220 136 G C 1.297 176.059 174.900 -0.230 0.000 1.121 136 G CA 0.804 45.792 45.100 -0.186 0.000 0.766 136 G HN 0.635 nan 8.290 nan 0.000 0.553 137 E N -0.675 119.334 120.200 -0.318 0.000 2.562 137 E HA 0.249 4.601 4.350 0.002 0.000 0.214 137 E C 2.034 178.458 176.600 -0.292 0.000 0.979 137 E CA -0.400 55.824 56.400 -0.293 0.000 1.002 137 E CB 0.314 29.815 29.700 -0.332 0.000 1.048 137 E HN 0.305 nan 8.360 nan 0.000 0.488 138 L N 2.101 123.118 121.223 -0.343 0.000 2.081 138 L HA -0.249 4.092 4.340 0.002 0.000 0.212 138 L C 2.115 178.857 176.870 -0.214 0.000 1.080 138 L CA 1.651 56.280 54.840 -0.352 0.000 0.754 138 L CB -0.442 41.360 42.059 -0.428 0.000 0.893 138 L HN 0.232 nan 8.230 nan 0.000 0.433 139 D N -0.302 120.002 120.400 -0.160 0.000 2.350 139 D HA -0.191 4.450 4.640 0.002 0.000 0.216 139 D C 1.493 177.741 176.300 -0.086 0.000 0.968 139 D CA 1.043 54.984 54.000 -0.099 0.000 0.894 139 D CB -0.184 40.570 40.800 -0.076 0.000 0.909 139 D HN 0.324 nan 8.370 nan 0.000 0.520 140 K N -0.831 119.500 120.400 -0.115 0.000 2.353 140 K HA 0.241 4.562 4.320 0.002 0.000 0.195 140 K C 0.569 177.111 176.600 -0.096 0.000 1.031 140 K CA -0.110 56.120 56.287 -0.095 0.000 1.079 140 K CB 0.461 32.895 32.500 -0.110 0.000 0.857 140 K HN 0.158 nan 8.250 nan 0.000 0.535 141 M N 0.305 119.833 119.600 -0.121 0.000 2.277 141 M HA 0.234 4.715 4.480 0.002 0.000 0.350 141 M C 1.142 177.419 176.300 -0.039 0.000 1.180 141 M CA -0.317 54.911 55.300 -0.120 0.000 1.103 141 M CB 1.504 33.984 32.600 -0.201 0.000 1.577 141 M HN 0.021 nan 8.290 nan 0.000 0.459 142 A N 3.014 125.841 122.820 0.012 0.000 1.972 142 A HA 0.057 4.378 4.320 0.002 0.000 0.219 142 A C 0.506 178.180 177.584 0.150 0.000 1.169 142 A CA 1.431 53.544 52.037 0.125 0.000 0.635 142 A CB 0.073 19.207 19.000 0.223 0.000 0.810 142 A HN 0.629 nan 8.150 nan 0.000 0.446 143 L N -2.313 118.954 121.223 0.074 0.000 2.513 143 L HA 0.643 4.984 4.340 0.002 0.000 0.261 143 L C -0.188 176.680 176.870 -0.002 0.000 0.945 143 L CA -0.212 54.667 54.840 0.066 0.000 0.848 143 L CB 1.484 43.569 42.059 0.043 0.000 1.334 143 L HN 0.213 nan 8.230 nan 0.000 0.407 144 A N 5.188 128.024 122.820 0.027 0.000 2.477 144 A HA 0.594 4.915 4.320 0.002 0.000 0.246 144 A C -2.322 175.327 177.584 0.108 0.000 1.078 144 A CA -0.884 51.151 52.037 -0.004 0.000 0.770 144 A CB -0.722 18.336 19.000 0.096 0.000 1.011 144 A HN 0.589 nan 8.150 nan 0.000 0.494 145 P HA 0.045 nan 4.420 nan 0.000 0.261 145 P C 0.240 177.802 177.300 0.436 0.000 1.173 145 P CA -0.072 63.099 63.100 0.118 0.000 0.760 145 P CB 0.368 32.143 31.700 0.125 0.000 0.783 146 C N 1.655 121.250 119.300 0.491 0.000 2.568 146 C HA -0.003 4.458 4.460 0.002 0.000 0.284 146 C C 1.100 176.374 174.990 0.473 0.000 1.338 146 C CA 0.325 59.618 59.018 0.458 0.000 1.724 146 C CB -1.674 26.352 27.740 0.477 0.000 2.131 146 C HN 0.673 nan 8.230 nan 0.000 0.513 147 H N -0.136 119.248 119.070 0.523 0.000 3.008 147 H HA 0.591 5.149 4.556 0.002 0.000 0.268 147 H C 0.589 176.304 175.328 0.645 0.000 1.323 147 H CA 0.211 56.534 56.048 0.457 0.000 1.401 147 H CB 0.355 30.380 29.762 0.438 0.000 1.556 147 H HN 0.276 nan 8.280 nan 0.000 0.502 148 A N 3.635 126.793 122.820 0.563 0.000 2.095 148 A HA 0.185 4.506 4.320 0.002 0.000 0.212 148 A C -0.014 177.970 177.584 0.667 0.000 1.162 148 A CA 0.231 52.633 52.037 0.609 0.000 0.753 148 A CB 0.137 19.449 19.000 0.519 0.000 0.840 148 A HN 0.620 nan 8.150 nan 0.000 0.468 149 F N -0.329 119.862 119.950 0.402 0.000 2.635 149 F HA 0.527 5.055 4.527 0.002 0.000 0.314 149 F C -1.725 174.255 175.800 0.299 0.000 1.119 149 F CA -1.617 56.535 58.000 0.253 0.000 1.000 149 F CB 1.458 40.529 39.000 0.118 0.000 1.278 149 F HN 0.185 nan 8.300 nan 0.000 0.446 150 F N 3.217 123.061 119.950 -0.178 0.000 2.619 150 F HA 0.660 5.187 4.527 0.002 0.000 0.308 150 F C -1.647 173.949 175.800 -0.339 0.000 1.097 150 F CA -0.781 57.118 58.000 -0.169 0.000 0.953 150 F CB 1.789 40.726 39.000 -0.105 0.000 1.287 150 F HN 0.604 nan 8.300 nan 0.000 0.446 151 Q N 2.901 122.656 119.800 -0.074 0.000 2.323 151 Q HA 0.555 4.896 4.340 0.002 0.000 0.271 151 Q C -2.099 173.831 176.000 -0.117 0.000 1.048 151 Q CA -0.666 55.073 55.803 -0.107 0.000 0.792 151 Q CB 2.059 30.807 28.738 0.017 0.000 1.280 151 Q HN 0.738 nan 8.270 nan 0.000 0.441 152 F N 2.318 122.347 119.950 0.132 0.000 2.378 152 F HA 0.534 5.062 4.527 0.002 0.000 0.325 152 F C -0.511 175.413 175.800 0.206 0.000 1.097 152 F CA -0.300 57.799 58.000 0.166 0.000 1.079 152 F CB 1.120 40.190 39.000 0.116 0.000 1.240 152 F HN 0.533 nan 8.300 nan 0.000 0.519 153 Y N 0.635 121.086 120.300 0.252 0.000 2.519 153 Y HA 0.651 5.202 4.550 0.002 0.000 0.336 153 Y C -1.963 174.010 175.900 0.121 0.000 1.089 153 Y CA -1.026 57.157 58.100 0.139 0.000 1.025 153 Y CB 1.458 39.972 38.460 0.089 0.000 1.318 153 Y HN 0.344 nan 8.280 nan 0.000 0.452 154 V N 4.428 124.125 119.914 -0.362 0.000 2.680 154 V HA 0.993 5.114 4.120 0.002 0.000 0.309 154 V C -0.782 175.036 176.094 -0.460 0.000 1.052 154 V CA -0.178 61.970 62.300 -0.254 0.000 0.908 154 V CB 1.390 33.124 31.823 -0.147 0.000 1.001 154 V HN 1.009 nan 8.190 nan 0.000 0.431 155 A N 2.451 125.170 122.820 -0.168 0.000 2.565 155 A HA 0.639 4.960 4.320 0.002 0.000 0.298 155 A C -0.474 177.110 177.584 0.000 0.000 1.062 155 A CA -0.445 51.536 52.037 -0.093 0.000 0.723 155 A CB 1.114 20.138 19.000 0.041 0.000 1.282 155 A HN 0.847 nan 8.150 nan 0.000 0.400 156 D N 1.109 121.506 120.400 -0.004 0.000 2.811 156 D HA -0.197 4.444 4.640 0.002 0.000 0.231 156 D C 1.120 177.426 176.300 0.009 0.000 1.157 156 D CA 2.958 56.965 54.000 0.011 0.000 0.716 156 D CB -1.401 39.418 40.800 0.031 0.000 1.077 156 D HN 2.359 nan 8.370 nan 0.000 0.428 157 G N -0.521 108.276 108.800 -0.006 0.000 2.153 157 G HA2 -0.364 3.598 3.960 0.002 0.000 0.252 157 G HA3 -0.364 3.598 3.960 0.002 0.000 0.252 157 G C 0.129 175.035 174.900 0.010 0.000 0.994 157 G CA 0.838 45.936 45.100 -0.003 0.000 0.698 157 G HN 0.505 nan 8.290 nan 0.000 0.521 158 K N -0.722 119.693 120.400 0.024 0.000 2.324 158 K HA 0.660 4.981 4.320 0.002 0.000 0.253 158 K C -0.735 175.908 176.600 0.071 0.000 0.932 158 K CA -1.122 55.193 56.287 0.046 0.000 0.799 158 K CB 2.354 34.892 32.500 0.064 0.000 1.154 158 K HN 0.082 nan 8.250 nan 0.000 0.425 159 L N 1.856 123.128 121.223 0.081 0.000 2.264 159 L HA 0.340 4.681 4.340 0.002 0.000 0.289 159 L C -0.740 176.253 176.870 0.206 0.000 1.044 159 L CA 0.432 55.355 54.840 0.138 0.000 0.807 159 L CB 1.270 43.394 42.059 0.108 0.000 1.192 159 L HN 0.527 nan 8.230 nan 0.000 0.425 160 S N 3.298 119.169 115.700 0.285 0.000 2.704 160 S HA 0.758 5.229 4.470 0.002 0.000 0.305 160 S C -1.305 173.471 174.600 0.293 0.000 1.107 160 S CA -0.576 57.788 58.200 0.272 0.000 0.993 160 S CB 1.668 65.017 63.200 0.248 0.000 1.110 160 S HN 0.836 nan 8.310 nan 0.000 0.534 161 C N 1.777 121.195 119.300 0.197 0.000 3.006 161 C HA 0.627 5.089 4.460 0.002 0.000 0.359 161 C C -1.466 173.532 174.990 0.013 0.000 1.103 161 C CA -0.363 58.688 59.018 0.056 0.000 1.286 161 C CB 0.941 28.689 27.740 0.014 0.000 1.694 161 C HN 0.965 nan 8.230 nan 0.000 0.511 162 Q N 3.619 123.377 119.800 -0.071 0.000 2.333 162 Q HA 0.752 5.093 4.340 0.002 0.000 0.267 162 Q C -1.710 174.246 176.000 -0.074 0.000 1.012 162 Q CA -0.658 55.057 55.803 -0.145 0.000 0.824 162 Q CB 1.903 30.571 28.738 -0.116 0.000 1.290 162 Q HN 0.811 nan 8.270 nan 0.000 0.449 163 L N 4.066 125.174 121.223 -0.192 0.000 2.341 163 L HA 0.468 4.809 4.340 0.002 0.000 0.278 163 L C -1.956 174.800 176.870 -0.191 0.000 1.005 163 L CA -0.527 54.241 54.840 -0.119 0.000 0.818 163 L CB 1.508 43.409 42.059 -0.262 0.000 1.259 163 L HN 0.706 nan 8.230 nan 0.000 0.418 164 Y N 4.090 124.336 120.300 -0.090 0.000 2.385 164 Y HA 0.437 4.988 4.550 0.002 0.000 0.341 164 Y C -0.354 175.467 175.900 -0.132 0.000 0.965 164 Y CA -0.131 57.858 58.100 -0.185 0.000 1.180 164 Y CB 0.940 39.342 38.460 -0.097 0.000 1.139 164 Y HN 0.733 nan 8.280 nan 0.000 0.502 165 Q N 6.399 125.758 119.800 -0.734 0.000 2.398 165 Q HA 0.238 4.579 4.340 0.002 0.000 0.251 165 Q C 0.902 176.637 176.000 -0.442 0.000 0.999 165 Q CA -0.662 54.945 55.803 -0.326 0.000 0.874 165 Q CB 0.780 29.440 28.738 -0.129 0.000 1.215 165 Q HN 0.958 nan 8.270 nan 0.000 0.470 166 R N 1.312 121.753 120.500 -0.097 0.000 2.152 166 R HA 0.031 4.373 4.340 0.002 0.000 0.232 166 R C 0.319 176.677 176.300 0.098 0.000 1.117 166 R CA 0.947 57.064 56.100 0.029 0.000 0.981 166 R CB 0.209 30.584 30.300 0.124 0.000 0.870 166 R HN 0.271 nan 8.270 nan 0.000 0.451 167 S N -0.924 114.876 115.700 0.167 0.000 2.575 167 S HA 0.470 4.941 4.470 0.002 0.000 0.278 167 S C -1.740 173.015 174.600 0.258 0.000 1.139 167 S CA -0.839 57.523 58.200 0.271 0.000 0.954 167 S CB 1.795 65.194 63.200 0.331 0.000 1.054 167 S HN 0.356 nan 8.310 nan 0.000 0.483 168 C N 4.463 123.851 119.300 0.147 0.000 2.397 168 C HA 0.570 5.031 4.460 0.002 0.000 0.325 168 C C -0.817 173.939 174.990 -0.389 0.000 1.201 168 C CA -0.663 58.384 59.018 0.049 0.000 1.377 168 C CB 0.688 28.613 27.740 0.309 0.000 2.038 168 C HN 0.938 nan 8.230 nan 0.000 0.457 169 D N 4.563 124.912 120.400 -0.085 0.000 2.453 169 D HA 0.147 4.788 4.640 0.002 0.000 0.223 169 D C 1.229 177.580 176.300 0.085 0.000 1.183 169 D CA 0.095 54.113 54.000 0.031 0.000 0.933 169 D CB 1.120 42.125 40.800 0.341 0.000 1.038 169 D HN 0.477 nan 8.370 nan 0.000 0.513 170 V N 4.269 124.193 119.914 0.016 0.000 2.278 170 V HA -0.273 3.848 4.120 0.002 0.000 0.251 170 V C 2.055 178.279 176.094 0.217 0.000 1.062 170 V CA 1.616 63.965 62.300 0.083 0.000 1.038 170 V CB -0.758 31.066 31.823 0.001 0.000 0.646 170 V HN 0.527 nan 8.190 nan 0.000 0.447 171 F N -0.529 119.515 119.950 0.157 0.000 2.074 171 F HA -0.067 4.460 4.527 0.002 0.000 0.293 171 F C 2.056 177.901 175.800 0.074 0.000 1.116 171 F CA 1.747 59.819 58.000 0.121 0.000 1.212 171 F CB -0.036 38.960 39.000 -0.006 0.000 0.998 171 F HN -0.046 nan 8.300 nan 0.000 0.471 172 L N -1.038 120.315 121.223 0.217 0.000 2.121 172 L HA 0.073 4.415 4.340 0.002 0.000 0.200 172 L C 2.687 179.529 176.870 -0.046 0.000 1.077 172 L CA 1.183 56.054 54.840 0.052 0.000 0.766 172 L CB -1.449 40.688 42.059 0.130 0.000 0.931 172 L HN 0.270 nan 8.230 nan 0.000 0.452 173 G N 0.005 108.824 108.800 0.031 0.000 2.402 173 G HA2 -0.245 3.716 3.960 0.002 0.000 0.216 173 G HA3 -0.245 3.716 3.960 0.002 0.000 0.216 173 G C 1.532 176.461 174.900 0.048 0.000 1.162 173 G CA 0.389 45.496 45.100 0.011 0.000 0.777 173 G HN 0.128 nan 8.290 nan 0.000 0.539 174 L N 1.835 123.073 121.223 0.025 0.000 2.013 174 L HA -0.009 4.332 4.340 0.002 0.000 0.212 174 L C 0.076 176.836 176.870 -0.183 0.000 1.073 174 L CA 2.038 56.835 54.840 -0.072 0.000 0.753 174 L CB -1.155 40.838 42.059 -0.110 0.000 0.890 174 L HN 0.112 nan 8.230 nan 0.000 0.432 175 P HA -0.183 nan 4.420 nan 0.000 0.218 175 P C 1.635 178.851 177.300 -0.140 0.000 1.148 175 P CA 1.593 64.485 63.100 -0.346 0.000 0.822 175 P CB -0.120 31.384 31.700 -0.326 0.000 0.784 176 F N -0.325 119.502 119.950 -0.204 0.000 2.128 176 F HA -0.122 4.407 4.527 0.002 0.000 0.295 176 F C 2.032 177.755 175.800 -0.128 0.000 1.100 176 F CA 1.301 59.219 58.000 -0.136 0.000 1.260 176 F CB -0.657 38.301 39.000 -0.070 0.000 1.009 176 F HN -0.118 nan 8.300 nan 0.000 0.476 177 N N 0.475 119.253 118.700 0.130 0.000 2.166 177 N HA -0.179 4.562 4.740 0.002 0.000 0.186 177 N C 1.763 177.290 175.510 0.028 0.000 1.019 177 N CA 1.364 54.477 53.050 0.105 0.000 0.856 177 N CB -0.147 38.445 38.487 0.176 0.000 0.993 177 N HN 0.226 nan 8.380 nan 0.000 0.426 178 I N 0.844 121.327 120.570 -0.145 0.000 2.202 178 I HA -0.204 3.967 4.170 0.002 0.000 0.242 178 I C 2.464 178.265 176.117 -0.527 0.000 1.091 178 I CA 0.779 61.875 61.300 -0.339 0.000 1.368 178 I CB -0.381 37.311 38.000 -0.513 0.000 1.058 178 I HN 0.163 nan 8.210 nan 0.000 0.410 179 A N -0.201 122.334 122.820 -0.475 0.000 1.933 179 A HA -0.229 4.092 4.320 0.002 0.000 0.218 179 A C 2.492 179.869 177.584 -0.345 0.000 1.175 179 A CA 2.183 53.903 52.037 -0.529 0.000 0.628 179 A CB -0.779 17.971 19.000 -0.416 0.000 0.814 179 A HN 0.385 nan 8.150 nan 0.000 0.444 180 S N -1.687 113.859 115.700 -0.256 0.000 2.356 180 S HA -0.184 4.287 4.470 0.002 0.000 0.223 180 S C 1.886 176.295 174.600 -0.318 0.000 1.032 180 S CA 1.663 59.727 58.200 -0.225 0.000 1.005 180 S CB -0.511 62.602 63.200 -0.145 0.000 0.867 180 S HN 0.626 nan 8.310 nan 0.000 0.449 181 Y N 1.374 121.439 120.300 -0.393 0.000 2.352 181 Y HA 0.101 4.652 4.550 0.002 0.000 0.292 181 Y C 2.556 178.105 175.900 -0.584 0.000 1.136 181 Y CA 0.753 58.538 58.100 -0.524 0.000 1.227 181 Y CB -0.467 37.557 38.460 -0.727 0.000 0.991 181 Y HN 0.375 nan 8.280 nan 0.000 0.545 182 A N -0.384 122.117 122.820 -0.532 0.000 1.898 182 A HA -0.161 4.160 4.320 0.002 0.000 0.216 182 A C 2.097 179.729 177.584 0.080 0.000 1.181 182 A CA 1.379 53.220 52.037 -0.327 0.000 0.620 182 A CB -0.948 17.722 19.000 -0.551 0.000 0.819 182 A HN 0.402 nan 8.150 nan 0.000 0.442 183 L N -0.758 120.498 121.223 0.055 0.000 2.046 183 L HA -0.122 4.219 4.340 0.002 0.000 0.208 183 L C 2.241 179.098 176.870 -0.022 0.000 1.077 183 L CA 1.869 56.732 54.840 0.039 0.000 0.747 183 L CB -0.581 41.380 42.059 -0.164 0.000 0.896 183 L HN 0.374 nan 8.230 nan 0.000 0.432 184 L N -1.500 119.676 121.223 -0.079 0.000 2.056 184 L HA -0.125 4.216 4.340 0.002 0.000 0.207 184 L C 2.363 179.271 176.870 0.063 0.000 1.078 184 L CA 1.601 56.416 54.840 -0.042 0.000 0.749 184 L CB -0.577 41.419 42.059 -0.104 0.000 0.901 184 L HN 0.088 nan 8.230 nan 0.000 0.433 185 V N -0.496 119.479 119.914 0.103 0.000 2.343 185 V HA -0.327 3.794 4.120 0.002 0.000 0.247 185 V C 2.565 178.701 176.094 0.069 0.000 1.051 185 V CA 1.938 64.334 62.300 0.159 0.000 1.036 185 V CB -0.983 30.920 31.823 0.133 0.000 0.654 185 V HN 0.563 nan 8.190 nan 0.000 0.451 186 H N -0.767 118.335 119.070 0.053 0.000 2.387 186 H HA -0.101 4.456 4.556 0.002 0.000 0.299 186 H C 2.362 177.698 175.328 0.014 0.000 1.090 186 H CA 1.998 58.074 56.048 0.047 0.000 1.332 186 H CB -0.031 29.761 29.762 0.050 0.000 1.386 186 H HN 0.395 nan 8.280 nan 0.000 0.516 187 M N -0.620 119.021 119.600 0.069 0.000 2.156 187 M HA -0.137 4.344 4.480 0.002 0.000 0.264 187 M C 2.435 178.728 176.300 -0.012 0.000 1.067 187 M CA 1.130 56.386 55.300 -0.073 0.000 1.131 187 M CB -0.008 32.419 32.600 -0.289 0.000 1.368 187 M HN 0.137 nan 8.290 nan 0.000 0.416 188 M N 0.044 119.631 119.600 -0.022 0.000 2.099 188 M HA -0.088 4.393 4.480 0.002 0.000 0.262 188 M C 2.556 178.827 176.300 -0.049 0.000 1.067 188 M CA 1.728 56.982 55.300 -0.077 0.000 1.124 188 M CB -1.159 31.344 32.600 -0.162 0.000 1.353 188 M HN 0.350 nan 8.290 nan 0.000 0.410 189 A N -0.264 122.548 122.820 -0.013 0.000 1.940 189 A HA -0.239 4.082 4.320 0.002 0.000 0.219 189 A C 2.114 179.706 177.584 0.014 0.000 1.176 189 A CA 1.919 53.952 52.037 -0.007 0.000 0.631 189 A CB -0.879 18.111 19.000 -0.015 0.000 0.814 189 A HN 0.626 nan 8.150 nan 0.000 0.446 190 Q N -1.243 118.587 119.800 0.050 0.000 2.119 190 Q HA -0.192 4.149 4.340 0.002 0.000 0.201 190 Q C 2.057 178.089 176.000 0.055 0.000 0.972 190 Q CA 1.326 57.173 55.803 0.074 0.000 0.847 190 Q CB -0.078 28.745 28.738 0.143 0.000 0.903 190 Q HN 0.631 nan 8.270 nan 0.000 0.433 191 Q N -0.860 118.970 119.800 0.050 0.000 2.230 191 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 191 Q C 1.675 177.665 176.000 -0.017 0.000 0.963 191 Q CA 0.840 56.653 55.803 0.018 0.000 0.866 191 Q CB 0.140 28.881 28.738 0.006 0.000 0.931 191 Q HN 0.434 nan 8.270 nan 0.000 0.452 192 C N 0.929 120.213 119.300 -0.028 0.000 2.855 192 C HA 0.123 4.584 4.460 0.002 0.000 0.279 192 C C 0.144 175.119 174.990 -0.024 0.000 1.270 192 C CA -0.681 58.314 59.018 -0.038 0.000 1.702 192 C CB -0.600 27.102 27.740 -0.062 0.000 1.949 192 C HN 0.470 nan 8.230 nan 0.000 0.618 193 D N 1.050 121.444 120.400 -0.010 0.000 2.723 193 D HA -0.152 4.489 4.640 0.002 0.000 0.236 193 D C -0.274 176.023 176.300 -0.005 0.000 1.138 193 D CA 0.812 54.809 54.000 -0.005 0.000 0.676 193 D CB -0.921 39.874 40.800 -0.008 0.000 1.069 193 D HN 0.484 nan 8.370 nan 0.000 0.430 194 L N 0.003 121.223 121.223 -0.005 0.000 2.322 194 L HA 0.374 4.715 4.340 0.002 0.000 0.269 194 L C 0.969 177.841 176.870 0.003 0.000 1.012 194 L CA -0.915 53.923 54.840 -0.003 0.000 0.815 194 L CB 1.603 43.657 42.059 -0.008 0.000 1.295 194 L HN -0.212 nan 8.230 nan 0.000 0.438 195 E N 0.895 121.100 120.200 0.007 0.000 2.318 195 E HA 0.268 4.619 4.350 0.002 0.000 0.265 195 E C -0.782 175.816 176.600 -0.003 0.000 1.069 195 E CA -0.490 55.914 56.400 0.008 0.000 0.893 195 E CB 2.085 31.796 29.700 0.018 0.000 1.076 195 E HN 0.336 nan 8.360 nan 0.000 0.414 196 V N -0.142 119.749 119.914 -0.038 0.000 2.555 196 V HA 0.556 4.677 4.120 0.002 0.000 0.286 196 V C 0.694 176.792 176.094 0.007 0.000 1.044 196 V CA 0.037 62.291 62.300 -0.077 0.000 1.026 196 V CB 0.776 32.425 31.823 -0.291 0.000 0.981 196 V HN 0.684 nan 8.190 nan 0.000 0.480 197 G N 3.306 112.140 108.800 0.056 0.000 3.365 197 G HA2 0.346 4.307 3.960 0.002 0.000 0.185 197 G HA3 0.346 4.307 3.960 0.002 0.000 0.185 197 G C -0.578 174.394 174.900 0.120 0.000 1.565 197 G CA -0.389 44.769 45.100 0.097 0.000 0.984 197 G HN 0.702 nan 8.290 nan 0.000 0.604 198 D N -0.307 120.179 120.400 0.144 0.000 2.163 198 D HA 0.414 5.055 4.640 0.002 0.000 0.248 198 D C -1.404 175.035 176.300 0.232 0.000 1.035 198 D CA -0.191 53.907 54.000 0.162 0.000 0.872 198 D CB 2.266 43.122 40.800 0.094 0.000 1.183 198 D HN 0.100 nan 8.370 nan 0.000 0.445 199 F N 2.145 122.178 119.950 0.139 0.000 2.388 199 F HA 0.378 4.906 4.527 0.002 0.000 0.358 199 F C -0.892 175.037 175.800 0.215 0.000 1.122 199 F CA -0.664 57.421 58.000 0.142 0.000 1.056 199 F CB 0.897 39.963 39.000 0.109 0.000 1.155 199 F HN -0.027 nan 8.300 nan 0.000 0.461 200 V N 6.623 126.209 119.914 -0.545 0.000 2.370 200 V HA 0.145 4.266 4.120 0.002 0.000 0.283 200 V C -0.999 174.682 176.094 -0.688 0.000 1.023 200 V CA -0.693 61.344 62.300 -0.438 0.000 0.857 200 V CB 1.157 32.828 31.823 -0.253 0.000 0.985 200 V HN 0.825 nan 8.190 nan 0.000 0.443 201 W N 4.481 125.440 121.300 -0.567 0.000 2.478 201 W HA 0.668 5.329 4.660 0.001 0.000 0.318 201 W C -0.197 176.188 176.519 -0.224 0.000 1.062 201 W CA -0.058 57.045 57.345 -0.402 0.000 1.210 201 W CB 1.681 31.086 29.460 -0.092 0.000 1.325 201 W HN 0.542 nan 8.180 nan 0.000 0.496 202 T N 4.745 118.725 114.554 -0.957 0.000 2.848 202 T HA 0.625 4.976 4.350 0.002 0.000 0.285 202 T C -0.246 173.547 174.700 -1.512 0.000 0.995 202 T CA -0.574 60.990 62.100 -0.893 0.000 0.970 202 T CB 1.437 70.013 68.868 -0.486 0.000 0.976 202 T HN 0.595 nan 8.240 nan 0.000 0.441 203 G N 0.650 108.701 108.800 -1.249 0.000 2.448 203 G HA2 0.622 4.583 3.960 0.002 0.000 0.324 203 G HA3 0.622 4.583 3.960 0.002 0.000 0.324 203 G C 0.476 174.963 174.900 -0.687 0.000 1.203 203 G CA -0.529 43.942 45.100 -1.049 0.000 0.954 203 G HN 0.811 nan 8.290 nan 0.000 0.480 204 G N -0.196 108.264 108.800 -0.565 0.000 2.672 204 G HA2 0.138 4.099 3.960 0.002 0.000 0.200 204 G HA3 0.138 4.099 3.960 0.002 0.000 0.200 204 G C -0.022 174.904 174.900 0.043 0.000 1.819 204 G CA 0.078 45.004 45.100 -0.290 0.000 0.902 204 G HN 0.552 nan 8.290 nan 0.000 0.512 205 D N 1.620 122.191 120.400 0.285 0.000 2.402 205 D HA 0.266 4.907 4.640 0.002 0.000 0.235 205 D C -0.437 176.057 176.300 0.323 0.000 1.226 205 D CA 0.096 54.318 54.000 0.369 0.000 0.918 205 D CB 0.065 41.062 40.800 0.327 0.000 1.043 205 D HN -0.023 nan 8.370 nan 0.000 0.506 206 T N 5.422 120.114 114.554 0.229 0.000 2.733 206 T HA 0.293 4.644 4.350 0.002 0.000 0.294 206 T C 0.051 174.809 174.700 0.098 0.000 0.956 206 T CA -0.607 61.572 62.100 0.132 0.000 0.987 206 T CB 0.744 69.715 68.868 0.171 0.000 0.920 206 T HN 0.432 nan 8.240 nan 0.000 0.470 207 H N 1.626 120.719 119.070 0.038 0.000 2.985 207 H HA 0.631 5.188 4.556 0.002 0.000 0.360 207 H C -1.759 173.537 175.328 -0.054 0.000 1.221 207 H CA -1.421 54.598 56.048 -0.049 0.000 1.121 207 H CB 1.138 30.810 29.762 -0.149 0.000 1.854 207 H HN 0.364 nan 8.280 nan 0.000 0.551 208 L N 2.189 123.446 121.223 0.056 0.000 2.356 208 L HA 0.305 4.646 4.340 0.002 0.000 0.277 208 L C -0.775 176.105 176.870 0.016 0.000 0.996 208 L CA -0.917 53.974 54.840 0.085 0.000 0.822 208 L CB 1.386 43.483 42.059 0.064 0.000 1.256 208 L HN 0.505 nan 8.230 nan 0.000 0.413 209 Y N 0.885 121.224 120.300 0.065 0.000 2.397 209 Y HA -0.092 4.459 4.550 0.002 0.000 0.335 209 Y C 1.813 177.641 175.900 -0.119 0.000 1.213 209 Y CA 0.604 58.630 58.100 -0.124 0.000 1.391 209 Y CB 1.235 39.425 38.460 -0.450 0.000 1.293 209 Y HN 0.749 nan 8.280 nan 0.000 0.557 210 S N 0.367 116.113 115.700 0.076 0.000 2.400 210 S HA -0.226 4.245 4.470 0.002 0.000 0.232 210 S C 1.022 175.641 174.600 0.031 0.000 1.025 210 S CA 1.375 59.602 58.200 0.044 0.000 0.993 210 S CB -0.437 62.788 63.200 0.041 0.000 0.808 210 S HN 0.824 nan 8.310 nan 0.000 0.478 211 N N 0.603 119.301 118.700 -0.004 0.000 2.362 211 N HA 0.051 4.792 4.740 0.002 0.000 0.211 211 N C 0.323 175.891 175.510 0.097 0.000 1.170 211 N CA 0.051 53.107 53.050 0.009 0.000 0.828 211 N CB -0.923 37.556 38.487 -0.013 0.000 1.034 211 N HN 0.710 nan 8.380 nan 0.000 0.475 212 H N -1.191 117.847 119.070 -0.054 0.000 3.058 212 H HA 0.278 4.836 4.556 0.002 0.000 0.266 212 H C 1.143 176.343 175.328 -0.213 0.000 1.135 212 H CA -0.506 55.411 56.048 -0.219 0.000 1.174 212 H CB 0.629 30.288 29.762 -0.170 0.000 1.581 212 H HN -0.008 nan 8.280 nan 0.000 0.553 213 M N 0.886 120.502 119.600 0.028 0.000 2.082 213 M HA -0.173 4.308 4.480 0.002 0.000 0.258 213 M C 1.322 177.652 176.300 0.050 0.000 1.069 213 M CA 1.458 56.770 55.300 0.019 0.000 1.102 213 M CB -0.558 32.095 32.600 0.089 0.000 1.336 213 M HN 0.288 nan 8.290 nan 0.000 0.404 214 D N 0.050 120.480 120.400 0.049 0.000 2.097 214 D HA -0.158 4.483 4.640 0.002 0.000 0.195 214 D C 2.108 178.413 176.300 0.009 0.000 0.989 214 D CA 1.243 55.283 54.000 0.066 0.000 0.827 214 D CB -0.262 40.554 40.800 0.026 0.000 0.966 214 D HN 0.360 nan 8.370 nan 0.000 0.456 215 Q N -0.060 119.668 119.800 -0.122 0.000 2.135 215 Q HA -0.096 4.245 4.340 0.002 0.000 0.204 215 Q C 2.216 178.170 176.000 -0.075 0.000 0.981 215 Q CA 1.580 57.266 55.803 -0.195 0.000 0.856 215 Q CB -0.624 27.732 28.738 -0.638 0.000 0.902 215 Q HN 0.210 nan 8.270 nan 0.000 0.425 216 T N -0.023 114.444 114.554 -0.144 0.000 2.708 216 T HA -0.145 4.206 4.350 0.002 0.000 0.266 216 T C 1.378 176.009 174.700 -0.114 0.000 1.037 216 T CA 1.394 63.453 62.100 -0.067 0.000 1.146 216 T CB -0.280 68.470 68.868 -0.196 0.000 0.865 216 T HN 0.387 nan 8.240 nan 0.000 0.435 217 H N 0.212 119.290 119.070 0.014 0.000 2.457 217 H HA 0.092 4.649 4.556 0.002 0.000 0.294 217 H C 2.236 177.570 175.328 0.009 0.000 1.064 217 H CA 0.769 56.821 56.048 0.006 0.000 1.330 217 H CB -0.374 29.387 29.762 -0.002 0.000 1.395 217 H HN 0.191 nan 8.280 nan 0.000 0.541 218 L N 1.098 122.392 121.223 0.118 0.000 2.027 218 L HA -0.138 4.203 4.340 0.002 0.000 0.206 218 L C 2.615 179.518 176.870 0.057 0.000 1.074 218 L CA 1.604 56.491 54.840 0.079 0.000 0.745 218 L CB -0.547 41.554 42.059 0.069 0.000 0.898 218 L HN 0.116 nan 8.230 nan 0.000 0.433 219 Q N -0.774 119.074 119.800 0.080 0.000 2.084 219 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 219 Q C 2.286 178.282 176.000 -0.008 0.000 0.978 219 Q CA 1.747 57.582 55.803 0.054 0.000 0.844 219 Q CB -0.197 28.626 28.738 0.143 0.000 0.898 219 Q HN 0.575 nan 8.270 nan 0.000 0.426 220 L N 0.672 121.895 121.223 -0.001 0.000 2.265 220 L HA -0.139 4.202 4.340 0.002 0.000 0.215 220 L C 2.242 179.107 176.870 -0.008 0.000 1.117 220 L CA 1.185 56.014 54.840 -0.018 0.000 0.782 220 L CB -0.285 41.769 42.059 -0.009 0.000 0.914 220 L HN 0.305 nan 8.230 nan 0.000 0.441 221 S N -1.075 114.625 115.700 0.001 0.000 2.650 221 S HA 0.061 4.532 4.470 0.002 0.000 0.219 221 S C 0.810 175.389 174.600 -0.034 0.000 0.960 221 S CA -0.305 57.894 58.200 -0.001 0.000 0.925 221 S CB -0.083 63.128 63.200 0.018 0.000 0.775 221 S HN 0.305 nan 8.310 nan 0.000 0.525 222 R N 0.988 121.430 120.500 -0.096 0.000 2.598 222 R HA 0.494 4.835 4.340 0.002 0.000 0.279 222 R C -0.603 175.626 176.300 -0.118 0.000 0.984 222 R CA -0.710 55.265 56.100 -0.209 0.000 0.999 222 R CB 0.645 30.599 30.300 -0.577 0.000 1.114 222 R HN 0.194 nan 8.270 nan 0.000 0.493 223 E N 2.475 122.662 120.200 -0.022 0.000 2.174 223 E HA 0.245 4.596 4.350 0.002 0.000 0.282 223 E C -2.294 174.415 176.600 0.181 0.000 0.992 223 E CA -2.172 54.281 56.400 0.089 0.000 0.803 223 E CB 1.439 31.213 29.700 0.123 0.000 1.090 223 E HN 0.255 nan 8.360 nan 0.000 0.396 224 P HA 0.056 nan 4.420 nan 0.000 0.268 224 P C 0.079 177.475 177.300 0.160 0.000 1.205 224 P CA 0.058 63.248 63.100 0.150 0.000 0.771 224 P CB 0.716 32.482 31.700 0.109 0.000 0.858 225 R N 3.379 123.978 120.500 0.166 0.000 2.531 225 R HA 0.459 4.800 4.340 0.002 0.000 0.260 225 R C -2.142 174.216 176.300 0.097 0.000 1.144 225 R CA -1.739 54.421 56.100 0.101 0.000 1.171 225 R CB -0.938 29.395 30.300 0.056 0.000 1.199 225 R HN 0.330 nan 8.270 nan 0.000 0.594 226 P HA 0.208 nan 4.420 nan 0.000 0.279 226 P C -0.308 177.056 177.300 0.106 0.000 1.239 226 P CA -0.293 62.856 63.100 0.081 0.000 0.789 226 P CB 0.487 32.224 31.700 0.062 0.000 0.933 227 L N 4.860 126.147 121.223 0.106 0.000 2.514 227 L HA 0.123 4.465 4.340 0.002 0.000 0.280 227 L C -1.485 175.457 176.870 0.120 0.000 1.223 227 L CA -1.336 53.574 54.840 0.116 0.000 0.864 227 L CB -0.225 41.894 42.059 0.100 0.000 1.118 227 L HN 0.300 nan 8.230 nan 0.000 0.494 228 P HA 0.151 nan 4.420 nan 0.000 0.275 228 P C -1.268 176.082 177.300 0.083 0.000 1.266 228 P CA -0.434 62.731 63.100 0.108 0.000 0.793 228 P CB 0.782 32.514 31.700 0.054 0.000 1.074 229 K N 0.327 120.740 120.400 0.021 0.000 2.316 229 K HA 0.491 4.812 4.320 0.002 0.000 0.251 229 K C -0.630 175.887 176.600 -0.139 0.000 0.934 229 K CA -0.994 55.287 56.287 -0.009 0.000 0.802 229 K CB 1.538 34.038 32.500 -0.001 0.000 1.171 229 K HN 0.352 nan 8.250 nan 0.000 0.426 230 L N 3.072 124.165 121.223 -0.218 0.000 2.282 230 L HA 0.484 4.825 4.340 0.002 0.000 0.288 230 L C -1.159 175.566 176.870 -0.242 0.000 1.033 230 L CA -0.492 54.096 54.840 -0.421 0.000 0.807 230 L CB 0.708 42.265 42.059 -0.837 0.000 1.209 230 L HN 0.495 nan 8.230 nan 0.000 0.423 231 I N 6.188 126.640 120.570 -0.197 0.000 2.418 231 I HA 0.413 4.584 4.170 0.002 0.000 0.287 231 I C -0.494 175.553 176.117 -0.117 0.000 1.008 231 I CA -0.043 61.186 61.300 -0.119 0.000 1.104 231 I CB 1.663 39.607 38.000 -0.094 0.000 1.264 231 I HN 0.448 nan 8.210 nan 0.000 0.438 232 I N 6.691 127.209 120.570 -0.087 0.000 2.321 232 I HA 0.278 4.449 4.170 0.002 0.000 0.291 232 I C 0.742 176.786 176.117 -0.123 0.000 0.998 232 I CA -0.548 60.677 61.300 -0.125 0.000 1.227 232 I CB 1.131 39.107 38.000 -0.041 0.000 1.368 232 I HN 0.532 nan 8.210 nan 0.000 0.466 233 K N 4.796 125.094 120.400 -0.170 0.000 2.444 233 K HA 0.160 4.482 4.320 0.002 0.000 0.193 233 K C 0.364 176.888 176.600 -0.127 0.000 1.024 233 K CA 0.252 56.460 56.287 -0.133 0.000 1.077 233 K CB 0.245 32.664 32.500 -0.135 0.000 0.833 233 K HN 0.453 nan 8.250 nan 0.000 0.517 234 R N 0.393 120.803 120.500 -0.150 0.000 2.692 234 R HA 0.219 4.560 4.340 0.002 0.000 0.269 234 R C -1.738 174.464 176.300 -0.163 0.000 1.030 234 R CA -0.775 55.234 56.100 -0.151 0.000 0.882 234 R CB 1.201 31.391 30.300 -0.184 0.000 1.250 234 R HN -0.155 nan 8.270 nan 0.000 0.465 235 K N 3.895 124.203 120.400 -0.155 0.000 2.478 235 K HA 0.390 4.712 4.320 0.002 0.000 0.236 235 K C -2.381 174.080 176.600 -0.231 0.000 1.021 235 K CA -1.762 54.429 56.287 -0.160 0.000 1.010 235 K CB 1.275 33.728 32.500 -0.077 0.000 1.331 235 K HN 0.351 nan 8.250 nan 0.000 0.470 236 P HA 0.013 nan 4.420 nan 0.000 0.271 236 P C 0.409 177.572 177.300 -0.228 0.000 1.233 236 P CA -0.304 62.567 63.100 -0.382 0.000 0.789 236 P CB 0.700 31.988 31.700 -0.687 0.000 0.951 237 E N -0.400 119.715 120.200 -0.141 0.000 2.204 237 E HA -0.050 4.301 4.350 0.002 0.000 0.194 237 E C 0.693 177.264 176.600 -0.049 0.000 0.989 237 E CA 1.103 57.459 56.400 -0.072 0.000 0.824 237 E CB -0.085 29.594 29.700 -0.035 0.000 0.756 237 E HN 0.561 nan 8.360 nan 0.000 0.477 238 S N -1.136 114.531 115.700 -0.055 0.000 2.607 238 S HA 0.277 4.748 4.470 0.002 0.000 0.273 238 S C 0.533 175.108 174.600 -0.042 0.000 1.148 238 S CA -0.820 57.364 58.200 -0.026 0.000 0.833 238 S CB 1.123 64.373 63.200 0.084 0.000 1.130 238 S HN -0.061 nan 8.310 nan 0.000 0.470 239 I N 0.519 120.990 120.570 -0.165 0.000 2.850 239 I HA 0.045 4.216 4.170 0.002 0.000 0.266 239 I C 0.220 176.262 176.117 -0.125 0.000 1.257 239 I CA 0.901 62.127 61.300 -0.123 0.000 1.465 239 I CB -0.965 36.795 38.000 -0.400 0.000 1.091 239 I HN 0.685 nan 8.210 nan 0.000 0.467 240 F N -0.260 119.818 119.950 0.214 0.000 2.727 240 F HA 0.148 4.676 4.527 0.002 0.000 0.302 240 F C 1.561 177.460 175.800 0.164 0.000 1.097 240 F CA -0.144 57.967 58.000 0.185 0.000 1.330 240 F CB -0.235 38.837 39.000 0.120 0.000 1.084 240 F HN 0.018 nan 8.300 nan 0.000 0.578 241 D N -0.991 119.548 120.400 0.232 0.000 2.368 241 D HA 0.013 4.654 4.640 0.002 0.000 0.218 241 D C -0.083 176.238 176.300 0.035 0.000 1.112 241 D CA 0.171 54.233 54.000 0.102 0.000 0.834 241 D CB -0.046 40.751 40.800 -0.005 0.000 0.953 241 D HN 0.170 nan 8.370 nan 0.000 0.505 242 Y N 1.148 121.506 120.300 0.098 0.000 2.336 242 Y HA 0.193 4.744 4.550 0.002 0.000 0.331 242 Y C 1.365 177.342 175.900 0.128 0.000 1.211 242 Y CA 0.111 58.254 58.100 0.072 0.000 1.346 242 Y CB 0.864 39.420 38.460 0.159 0.000 1.271 242 Y HN -0.385 nan 8.280 nan 0.000 0.538 243 R N 1.566 122.197 120.500 0.218 0.000 2.902 243 R HA 0.244 4.585 4.340 0.002 0.000 0.258 243 R C 0.520 176.991 176.300 0.286 0.000 1.071 243 R CA -0.833 55.407 56.100 0.233 0.000 1.024 243 R CB 0.868 31.246 30.300 0.130 0.000 1.184 243 R HN 0.760 nan 8.270 nan 0.000 0.492 244 F N 1.748 121.797 119.950 0.165 0.000 2.134 244 F HA -0.186 4.343 4.527 0.003 0.000 0.299 244 F C 1.446 177.321 175.800 0.125 0.000 1.097 244 F CA 1.754 59.828 58.000 0.123 0.000 1.264 244 F CB 0.315 39.303 39.000 -0.020 0.000 1.001 244 F HN 0.567 nan 8.300 nan 0.000 0.479 245 E N 0.332 120.526 120.200 -0.010 0.000 2.333 245 E HA -0.187 4.164 4.350 0.002 0.000 0.198 245 E C 1.446 177.906 176.600 -0.234 0.000 1.007 245 E CA 1.154 57.470 56.400 -0.141 0.000 0.845 245 E CB -0.460 29.233 29.700 -0.011 0.000 0.766 245 E HN 0.461 nan 8.360 nan 0.000 0.507 246 D N -0.547 119.658 120.400 -0.325 0.000 2.348 246 D HA -0.042 4.599 4.640 0.002 0.000 0.216 246 D C -0.215 175.686 176.300 -0.664 0.000 0.970 246 D CA 0.531 54.231 54.000 -0.500 0.000 0.889 246 D CB 0.044 40.488 40.800 -0.594 0.000 0.912 246 D HN 0.162 nan 8.370 nan 0.000 0.524 247 F N 0.420 120.211 119.950 -0.264 0.000 2.422 247 F HA 0.437 4.965 4.527 0.002 0.000 0.333 247 F C 0.594 176.172 175.800 -0.369 0.000 1.095 247 F CA -1.036 56.763 58.000 -0.334 0.000 1.038 247 F CB 1.508 40.262 39.000 -0.410 0.000 1.156 247 F HN -0.397 nan 8.300 nan 0.000 0.483 248 E N 2.598 122.710 120.200 -0.146 0.000 2.274 248 E HA 0.497 4.848 4.350 0.002 0.000 0.269 248 E C -1.911 174.567 176.600 -0.203 0.000 0.891 248 E CA -0.599 55.696 56.400 -0.174 0.000 0.784 248 E CB 1.619 31.235 29.700 -0.139 0.000 1.225 248 E HN 0.507 nan 8.360 nan 0.000 0.412 249 I N 3.344 123.793 120.570 -0.201 0.000 2.339 249 I HA 0.390 4.561 4.170 0.002 0.000 0.290 249 I C -0.831 175.228 176.117 -0.096 0.000 0.994 249 I CA -0.120 61.053 61.300 -0.211 0.000 1.191 249 I CB 1.140 38.982 38.000 -0.264 0.000 1.343 249 I HN 0.541 nan 8.210 nan 0.000 0.458 250 E N 4.422 124.581 120.200 -0.070 0.000 2.238 250 E HA 0.632 4.984 4.350 0.002 0.000 0.267 250 E C 0.163 176.780 176.600 0.029 0.000 0.887 250 E CA -0.351 56.040 56.400 -0.014 0.000 0.769 250 E CB 1.687 31.371 29.700 -0.027 0.000 1.187 250 E HN 0.825 nan 8.360 nan 0.000 0.416 251 G N 1.947 110.780 108.800 0.054 0.000 2.137 251 G HA2 -0.288 3.673 3.960 0.002 0.000 0.237 251 G HA3 -0.288 3.673 3.960 0.002 0.000 0.237 251 G C -0.763 174.224 174.900 0.145 0.000 1.002 251 G CA -0.035 45.108 45.100 0.072 0.000 0.702 251 G HN 0.430 nan 8.290 nan 0.000 0.515 252 Y N 1.375 121.666 120.300 -0.014 0.000 2.454 252 Y HA 0.557 5.108 4.550 0.002 0.000 0.345 252 Y C -0.204 175.689 175.900 -0.011 0.000 0.970 252 Y CA -1.765 56.331 58.100 -0.008 0.000 1.204 252 Y CB 1.195 39.647 38.460 -0.014 0.000 1.122 252 Y HN 0.153 nan 8.280 nan 0.000 0.514 253 D N 8.683 128.965 120.400 -0.196 0.000 2.412 253 D HA 0.320 4.962 4.640 0.002 0.000 0.276 253 D C -2.945 173.160 176.300 -0.325 0.000 1.196 253 D CA -1.753 52.095 54.000 -0.254 0.000 0.905 253 D CB 1.007 41.733 40.800 -0.123 0.000 1.081 253 D HN 0.239 nan 8.370 nan 0.000 0.502 254 P HA 0.212 nan 4.420 nan 0.000 0.281 254 P C -0.113 177.081 177.300 -0.177 0.000 1.264 254 P CA -0.455 62.449 63.100 -0.327 0.000 0.824 254 P CB 1.297 32.701 31.700 -0.494 0.000 1.092 255 H N 0.418 119.438 119.070 -0.083 0.000 2.660 255 H HA 0.146 4.703 4.556 0.002 0.000 0.374 255 H C -1.616 173.692 175.328 -0.033 0.000 1.291 255 H CA -0.739 55.287 56.048 -0.037 0.000 1.437 255 H CB -0.185 29.578 29.762 0.001 0.000 1.509 255 H HN 0.398 nan 8.280 nan 0.000 0.614 256 P HA -0.006 nan 4.420 nan 0.000 0.270 256 P C 0.270 177.620 177.300 0.083 0.000 1.223 256 P CA -0.276 62.866 63.100 0.070 0.000 0.785 256 P CB 0.431 32.169 31.700 0.064 0.000 0.923 257 G N 1.091 109.933 108.800 0.069 0.000 2.594 257 G HA2 0.453 4.414 3.960 0.002 0.000 0.243 257 G HA3 0.453 4.414 3.960 0.002 0.000 0.243 257 G C -0.359 174.600 174.900 0.099 0.000 1.229 257 G CA -0.626 44.523 45.100 0.083 0.000 0.843 257 G HN 0.457 nan 8.290 nan 0.000 0.578 258 I N 1.285 121.938 120.570 0.137 0.000 2.478 258 I HA 0.256 4.427 4.170 0.002 0.000 0.287 258 I C -0.507 175.725 176.117 0.192 0.000 1.042 258 I CA -1.090 60.317 61.300 0.178 0.000 1.067 258 I CB 2.134 40.317 38.000 0.304 0.000 1.233 258 I HN 0.145 nan 8.210 nan 0.000 0.431 259 K N 4.633 125.096 120.400 0.105 0.000 2.174 259 K HA 0.829 5.150 4.320 0.002 0.000 0.275 259 K C -0.493 176.121 176.600 0.023 0.000 1.015 259 K CA -0.386 55.945 56.287 0.073 0.000 0.933 259 K CB 2.011 34.533 32.500 0.036 0.000 1.025 259 K HN 0.781 nan 8.250 nan 0.000 0.463 260 A N 3.444 126.275 122.820 0.020 0.000 2.547 260 A HA 0.536 4.857 4.320 0.002 0.000 0.297 260 A C -2.673 174.935 177.584 0.039 0.000 1.056 260 A CA -1.218 50.782 52.037 -0.061 0.000 0.688 260 A CB 1.184 19.942 19.000 -0.404 0.000 1.282 260 A HN 0.527 nan 8.150 nan 0.000 0.400 261 P HA 0.346 nan 4.420 nan 0.000 0.275 261 P C -0.403 176.978 177.300 0.136 0.000 1.227 261 P CA -0.101 63.047 63.100 0.080 0.000 0.781 261 P CB 1.487 33.208 31.700 0.035 0.000 0.906 262 V N 2.682 122.628 119.914 0.053 0.000 2.509 262 V HA 0.489 4.610 4.120 0.002 0.000 0.284 262 V C 0.086 176.153 176.094 -0.045 0.000 1.047 262 V CA -0.583 61.745 62.300 0.047 0.000 0.952 262 V CB 0.779 32.654 31.823 0.087 0.000 0.988 262 V HN 0.793 nan 8.190 nan 0.000 0.469 263 A N 7.921 130.637 122.820 -0.173 0.000 2.302 263 A HA 0.602 4.923 4.320 0.002 0.000 0.295 263 A C 0.008 177.637 177.584 0.075 0.000 1.235 263 A CA -0.400 51.504 52.037 -0.222 0.000 0.876 263 A CB -0.157 18.431 19.000 -0.688 0.000 1.133 263 A HN 0.832 nan 8.150 nan 0.000 0.533 264 I N 0.000 120.625 120.570 0.091 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.431 61.300 0.218 0.000 1.566 264 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494