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 1ev8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRXH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPXHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRCXDVF LGLPFNIASY ALLVHMMAQQ XDLEVGDFVW 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 0.000 176.653 176.600 0.088 0.000 0.988 2 K CA 0.000 56.342 56.287 0.092 0.000 0.838 2 K CB 0.000 32.542 32.500 0.071 0.000 1.064 3 Q N 0.470 120.347 119.800 0.127 0.000 2.269 3 Q HA 0.005 4.345 4.340 -0.000 0.000 0.201 3 Q C 1.610 177.671 176.000 0.102 0.000 0.946 3 Q CA 1.145 56.999 55.803 0.085 0.000 0.877 3 Q CB -0.141 28.604 28.738 0.011 0.000 0.963 3 Q HN 0.354 nan 8.270 nan 0.000 0.472 4 Y N 0.860 121.194 120.300 0.057 0.000 2.314 4 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 4 Y C 1.444 177.322 175.900 -0.036 0.000 1.129 4 Y CA 0.992 59.086 58.100 -0.011 0.000 1.201 4 Y CB 0.111 38.559 38.460 -0.020 0.000 0.999 4 Y HN 0.008 nan 8.280 nan 0.000 0.541 5 L N -0.154 121.030 121.223 -0.065 0.000 2.156 5 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 5 L C 2.198 178.977 176.870 -0.151 0.000 1.095 5 L CA 1.440 56.204 54.840 -0.126 0.000 0.770 5 L CB -0.445 41.618 42.059 0.006 0.000 0.914 5 L HN 0.223 nan 8.230 nan 0.000 0.439 6 E N 0.089 120.230 120.200 -0.099 0.000 2.106 6 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 6 E C 2.069 178.596 176.600 -0.121 0.000 0.984 6 E CA 0.961 57.317 56.400 -0.073 0.000 0.806 6 E CB -0.102 29.585 29.700 -0.020 0.000 0.750 6 E HN 0.241 nan 8.360 nan 0.000 0.458 7 L N 0.688 121.781 121.223 -0.216 0.000 2.017 7 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 7 L C 2.223 178.916 176.870 -0.294 0.000 1.073 7 L CA 1.744 56.378 54.840 -0.343 0.000 0.745 7 L CB -0.382 41.361 42.059 -0.527 0.000 0.894 7 L HN 0.163 nan 8.230 nan 0.000 0.432 8 M N -1.101 118.288 119.600 -0.352 0.000 2.088 8 M HA -0.321 4.159 4.480 -0.000 0.000 0.256 8 M C 2.391 178.597 176.300 -0.156 0.000 1.071 8 M CA 2.362 57.499 55.300 -0.271 0.000 1.097 8 M CB -0.262 32.154 32.600 -0.307 0.000 1.315 8 M HN 0.398 nan 8.290 nan 0.000 0.406 9 Q N 0.332 120.057 119.800 -0.124 0.000 2.170 9 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 9 Q C 1.776 177.746 176.000 -0.049 0.000 0.976 9 Q CA 1.721 57.485 55.803 -0.065 0.000 0.858 9 Q CB -0.171 28.542 28.738 -0.042 0.000 0.907 9 Q HN 0.400 nan 8.270 nan 0.000 0.433 10 K N -1.066 119.298 120.400 -0.061 0.000 2.155 10 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 10 K C 1.607 178.188 176.600 -0.031 0.000 1.052 10 K CA 1.031 57.300 56.287 -0.030 0.000 0.948 10 K CB 0.186 32.680 32.500 -0.010 0.000 0.728 10 K HN 0.132 nan 8.250 nan 0.000 0.448 11 V N 1.683 121.559 119.914 -0.062 0.000 2.379 11 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 11 V C 2.269 178.345 176.094 -0.029 0.000 1.044 11 V CA 1.328 63.601 62.300 -0.045 0.000 1.036 11 V CB -0.310 31.473 31.823 -0.067 0.000 0.664 11 V HN 0.313 nan 8.190 nan 0.000 0.453 12 L N -0.147 121.052 121.223 -0.039 0.000 2.056 12 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 12 L C 2.331 179.200 176.870 -0.002 0.000 1.078 12 L CA 1.551 56.377 54.840 -0.024 0.000 0.749 12 L CB -0.605 41.436 42.059 -0.029 0.000 0.901 12 L HN 0.365 nan 8.230 nan 0.000 0.433 13 D N -0.234 120.165 120.400 -0.001 0.000 2.137 13 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 13 D C 1.686 177.992 176.300 0.010 0.000 0.970 13 D CA 1.134 55.138 54.000 0.008 0.000 0.837 13 D CB 0.103 40.907 40.800 0.007 0.000 0.981 13 D HN 0.398 nan 8.370 nan 0.000 0.475 14 E N 0.133 120.339 120.200 0.011 0.000 2.498 14 E HA 0.238 4.588 4.350 -0.000 0.000 0.203 14 E C 0.930 177.543 176.600 0.021 0.000 1.013 14 E CA -0.273 56.137 56.400 0.018 0.000 0.927 14 E CB 0.999 30.714 29.700 0.025 0.000 1.012 14 E HN 0.011 nan 8.360 nan 0.000 0.482 15 G N 0.955 109.763 108.800 0.015 0.000 2.491 15 G HA2 0.152 4.112 3.960 -0.000 0.000 0.242 15 G HA3 0.152 4.112 3.960 -0.000 0.000 0.242 15 G C -0.280 174.629 174.900 0.014 0.000 1.266 15 G CA -0.048 45.063 45.100 0.017 0.000 0.844 15 G HN -0.046 nan 8.290 nan 0.000 0.571 16 T N -0.141 114.422 114.554 0.015 0.000 2.945 16 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 16 T C 0.103 174.801 174.700 -0.004 0.000 1.025 16 T CA -0.457 61.647 62.100 0.006 0.000 1.039 16 T CB 1.519 70.391 68.868 0.007 0.000 1.068 16 T HN 0.553 nan 8.240 nan 0.000 0.497 17 Q N 2.006 121.802 119.800 -0.008 0.000 2.312 17 Q HA 0.621 4.961 4.340 -0.000 0.000 0.236 17 Q C -0.411 175.575 176.000 -0.023 0.000 0.965 17 Q CA 0.032 55.826 55.803 -0.015 0.000 0.894 17 Q CB 0.543 29.276 28.738 -0.008 0.000 1.225 17 Q HN 0.821 nan 8.270 nan 0.000 0.478 18 K N 0.200 120.580 120.400 -0.033 0.000 3.910 18 K HA 0.338 4.658 4.320 -0.000 0.000 0.469 18 K C -1.198 175.372 176.600 -0.049 0.000 1.006 18 K CA -0.918 55.345 56.287 -0.040 0.000 0.819 18 K CB 0.089 32.559 32.500 -0.049 0.000 1.548 18 K HN 0.535 nan 8.250 nan 0.000 0.603 19 N N -0.128 118.541 118.700 -0.052 0.000 2.966 19 N HA 0.335 5.075 4.740 -0.000 0.000 0.314 19 N C -1.269 174.200 175.510 -0.069 0.000 1.397 19 N CA -0.249 52.777 53.050 -0.040 0.000 0.776 19 N CB 1.220 39.703 38.487 -0.007 0.000 1.576 19 N HN 0.748 nan 8.380 nan 0.000 0.592 20 D N -0.651 119.740 120.400 -0.015 0.000 2.577 20 D HA 0.110 4.750 4.640 -0.000 0.000 0.248 20 D C 0.207 176.533 176.300 0.043 0.000 1.181 20 D CA -0.489 53.509 54.000 -0.004 0.000 1.083 20 D CB 0.431 41.297 40.800 0.109 0.000 1.198 20 D HN 0.278 nan 8.370 nan 0.000 0.626 21 R N -0.348 120.202 120.500 0.084 0.000 2.623 21 R HA -0.027 4.313 4.340 -0.000 0.000 0.217 21 R C -0.543 175.797 176.300 0.066 0.000 1.576 21 R CA 0.768 56.920 56.100 0.087 0.000 1.424 21 R CB -1.615 28.760 30.300 0.125 0.000 0.858 21 R HN 0.482 nan 8.270 nan 0.000 0.497 22 T N -2.211 112.373 114.554 0.050 0.000 3.245 22 T HA -0.127 4.223 4.350 -0.000 0.000 0.434 22 T C 0.170 174.893 174.700 0.039 0.000 0.770 22 T CA 0.631 62.753 62.100 0.037 0.000 2.278 22 T CB -1.198 67.688 68.868 0.030 0.000 1.692 22 T HN 0.746 nan 8.240 nan 0.000 0.677 23 G N 0.990 109.817 108.800 0.046 0.000 3.431 23 G HA2 0.490 4.450 3.960 -0.000 0.000 0.152 23 G HA3 0.490 4.450 3.960 -0.000 0.000 0.152 23 G C -0.282 174.647 174.900 0.048 0.000 1.206 23 G CA 0.187 45.311 45.100 0.039 0.000 1.462 23 G HN 0.632 nan 8.290 nan 0.000 0.729 24 T N 1.408 116.011 114.554 0.081 0.000 2.910 24 T HA 0.550 4.900 4.350 -0.000 0.000 0.293 24 T C 0.778 175.569 174.700 0.152 0.000 1.015 24 T CA 0.422 62.587 62.100 0.108 0.000 1.094 24 T CB 1.291 70.216 68.868 0.094 0.000 0.968 24 T HN 0.726 nan 8.240 nan 0.000 0.521 25 G N 1.324 110.181 108.800 0.095 0.000 2.606 25 G HA2 0.532 4.492 3.960 -0.000 0.000 0.252 25 G HA3 0.532 4.492 3.960 -0.000 0.000 0.252 25 G C -0.044 174.867 174.900 0.019 0.000 1.206 25 G CA -0.393 44.732 45.100 0.043 0.000 0.861 25 G HN 0.923 nan 8.290 nan 0.000 0.561 26 T N -2.378 112.135 114.554 -0.069 0.000 2.787 26 T HA 0.651 5.001 4.350 -0.000 0.000 0.297 26 T C -0.833 173.821 174.700 -0.077 0.000 1.221 26 T CA -0.942 61.073 62.100 -0.142 0.000 1.006 26 T CB 1.460 70.123 68.868 -0.342 0.000 1.328 26 T HN 0.389 nan 8.240 nan 0.000 0.509 27 L N 1.954 123.144 121.223 -0.054 0.000 2.362 27 L HA 0.767 5.107 4.340 -0.000 0.000 0.275 27 L C -0.191 176.683 176.870 0.007 0.000 0.998 27 L CA -0.778 54.051 54.840 -0.019 0.000 0.820 27 L CB 2.083 44.135 42.059 -0.011 0.000 1.270 27 L HN 1.113 nan 8.230 nan 0.000 0.415 28 S N 3.700 119.412 115.700 0.021 0.000 2.618 28 S HA 0.848 5.318 4.470 -0.000 0.000 0.277 28 S C -0.808 173.839 174.600 0.079 0.000 1.138 28 S CA -0.775 57.466 58.200 0.069 0.000 0.844 28 S CB 2.562 65.805 63.200 0.071 0.000 1.127 28 S HN 0.598 nan 8.310 nan 0.000 0.474 29 I N -1.502 119.137 120.570 0.117 0.000 2.865 29 I HA 0.802 4.972 4.170 -0.000 0.000 0.302 29 I C -1.909 174.343 176.117 0.225 0.000 1.140 29 I CA -1.147 60.234 61.300 0.135 0.000 1.021 29 I CB 2.077 40.132 38.000 0.093 0.000 1.233 29 I HN 0.655 nan 8.210 nan 0.000 0.427 30 F N 3.921 123.897 119.950 0.042 0.000 2.427 30 F HA 0.787 5.314 4.527 0.000 0.000 0.348 30 F C 0.342 176.165 175.800 0.037 0.000 1.125 30 F CA -0.133 57.889 58.000 0.037 0.000 0.989 30 F CB 1.268 40.282 39.000 0.025 0.000 1.165 30 F HN 0.963 nan 8.300 nan 0.000 0.442 31 G N 4.085 112.606 108.800 -0.465 0.000 3.436 31 G HA2 0.085 4.045 3.960 -0.000 0.000 0.685 31 G HA3 0.085 4.045 3.960 -0.000 0.000 0.685 31 G C -1.694 173.154 174.900 -0.087 0.000 1.039 31 G CA -0.419 44.452 45.100 -0.382 0.000 0.879 31 G HN 1.227 nan 8.290 nan 0.000 0.478 32 H N 0.669 119.635 119.070 -0.172 0.000 3.037 32 H HA 0.798 5.354 4.556 0.000 0.000 0.355 32 H C -0.722 174.584 175.328 -0.035 0.000 1.263 32 H CA -0.369 55.653 56.048 -0.043 0.000 1.129 32 H CB 2.143 31.956 29.762 0.086 0.000 1.861 32 H HN 0.757 nan 8.280 nan 0.000 0.546 33 Q N 3.929 123.488 119.800 -0.401 0.000 2.295 33 Q HA 0.471 4.811 4.340 -0.000 0.000 0.268 33 Q C -1.731 174.162 176.000 -0.179 0.000 1.010 33 Q CA -0.827 54.882 55.803 -0.157 0.000 0.856 33 Q CB 1.662 30.276 28.738 -0.207 0.000 1.349 33 Q HN 0.713 nan 8.270 nan 0.000 0.412 34 M N 1.269 120.852 119.600 -0.028 0.000 2.631 34 M HA 0.694 5.174 4.480 -0.000 0.000 0.288 34 M C -1.349 174.729 176.300 -0.369 0.000 1.260 34 M CA -1.087 54.090 55.300 -0.204 0.000 0.842 34 M CB 2.755 35.237 32.600 -0.196 0.000 1.743 34 M HN 0.519 nan 8.290 nan 0.000 0.461 35 R N 0.993 121.176 120.500 -0.527 0.000 2.686 35 R HA 0.741 5.081 4.340 -0.000 0.000 0.286 35 R C -2.273 173.634 176.300 -0.656 0.000 0.969 35 R CA -0.449 55.374 56.100 -0.462 0.000 0.898 35 R CB 1.836 31.993 30.300 -0.238 0.000 1.183 35 R HN 0.766 nan 8.270 nan 0.000 0.456 36 F N 2.686 122.644 119.950 0.014 0.000 2.500 36 F HA 0.270 4.797 4.527 -0.000 0.000 0.349 36 F C 0.268 176.120 175.800 0.086 0.000 1.127 36 F CA -0.990 57.049 58.000 0.066 0.000 0.998 36 F CB 1.457 40.535 39.000 0.129 0.000 1.237 36 F HN 0.359 nan 8.300 nan 0.000 0.439 37 N N 4.333 123.149 118.700 0.194 0.000 2.400 37 N HA 0.064 4.804 4.740 -0.000 0.000 0.267 37 N C 1.011 176.625 175.510 0.175 0.000 1.208 37 N CA 0.337 53.477 53.050 0.150 0.000 0.951 37 N CB 0.614 39.160 38.487 0.098 0.000 1.227 37 N HN 0.775 nan 8.380 nan 0.000 0.488 38 L N 2.219 123.548 121.223 0.178 0.000 2.261 38 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 38 L C 2.098 179.063 176.870 0.157 0.000 1.114 38 L CA 0.834 55.777 54.840 0.171 0.000 0.777 38 L CB -0.140 41.998 42.059 0.132 0.000 0.910 38 L HN 0.527 nan 8.230 nan 0.000 0.440 39 Q N -0.221 119.651 119.800 0.120 0.000 2.364 39 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 39 Q C 0.653 176.718 176.000 0.108 0.000 0.970 39 Q CA 0.928 56.794 55.803 0.105 0.000 0.888 39 Q CB -0.036 28.750 28.738 0.080 0.000 0.951 39 Q HN 0.563 nan 8.270 nan 0.000 0.469 40 D N 0.018 120.488 120.400 0.116 0.000 2.358 40 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 40 D C 0.520 176.891 176.300 0.117 0.000 1.123 40 D CA 0.423 54.487 54.000 0.107 0.000 0.833 40 D CB 0.466 41.327 40.800 0.102 0.000 0.946 40 D HN 0.189 nan 8.370 nan 0.000 0.505 41 G N 0.738 109.623 108.800 0.140 0.000 2.539 41 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 41 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 41 G C -0.940 174.065 174.900 0.175 0.000 1.258 41 G CA -1.206 43.986 45.100 0.153 0.000 0.846 41 G HN 0.057 nan 8.290 nan 0.000 0.647 42 F N 3.338 123.287 119.950 -0.002 0.000 2.543 42 F HA 0.457 4.984 4.527 0.000 0.000 0.375 42 F C -0.672 175.069 175.800 -0.099 0.000 1.075 42 F CA -1.231 56.728 58.000 -0.068 0.000 1.225 42 F CB 1.119 40.026 39.000 -0.155 0.000 1.099 42 F HN 0.236 nan 8.300 nan 0.000 0.561 43 P HA 0.021 nan 4.420 nan 0.000 0.237 43 P C -0.569 176.426 177.300 -0.508 0.000 1.723 43 P CA 0.049 62.858 63.100 -0.484 0.000 0.882 43 P CB -0.098 31.183 31.700 -0.698 0.000 1.810 44 L N 1.268 122.294 121.223 -0.328 0.000 2.261 44 L HA 0.172 4.512 4.340 -0.000 0.000 0.289 44 L C 0.077 176.841 176.870 -0.176 0.000 1.059 44 L CA -0.538 54.134 54.840 -0.281 0.000 0.816 44 L CB 0.870 42.788 42.059 -0.235 0.000 1.191 44 L HN -0.206 nan 8.230 nan 0.000 0.431 45 V N 4.805 124.586 119.914 -0.220 0.000 2.678 45 V HA -0.101 4.019 4.120 -0.000 0.000 0.304 45 V C 1.595 177.719 176.094 0.050 0.000 1.086 45 V CA 1.366 63.572 62.300 -0.157 0.000 1.246 45 V CB 0.241 31.860 31.823 -0.339 0.000 0.861 45 V HN 1.019 nan 8.190 nan 0.000 0.491 46 T N -0.646 113.962 114.554 0.090 0.000 3.022 46 T HA -0.049 4.301 4.350 -0.000 0.000 0.250 46 T C 1.418 176.168 174.700 0.084 0.000 1.060 46 T CA 0.482 62.673 62.100 0.152 0.000 1.013 46 T CB -0.098 68.860 68.868 0.150 0.000 0.982 46 T HN 0.779 nan 8.240 nan 0.000 0.508 47 T N 0.395 114.952 114.554 0.006 0.000 3.163 47 T HA 0.168 4.518 4.350 -0.000 0.000 0.260 47 T C 0.389 175.054 174.700 -0.057 0.000 1.156 47 T CA 0.040 62.079 62.100 -0.102 0.000 1.072 47 T CB -0.596 68.232 68.868 -0.068 0.000 0.937 47 T HN 0.814 nan 8.240 nan 0.000 0.528 48 K N -0.391 120.009 120.400 -0.000 0.000 2.578 48 K HA 0.455 4.775 4.320 -0.000 0.000 0.269 48 K C -0.945 175.661 176.600 0.010 0.000 0.941 48 K CA -1.162 55.133 56.287 0.014 0.000 0.847 48 K CB 1.846 34.342 32.500 -0.007 0.000 1.397 48 K HN 0.053 nan 8.250 nan 0.000 0.422 52 L N 0.831 122.034 121.223 -0.033 0.000 2.640 52 L HA 0.227 4.567 4.340 -0.000 0.000 0.230 52 L C 2.471 179.277 176.870 -0.106 0.000 1.123 52 L CA 0.129 54.868 54.840 -0.169 0.000 0.900 52 L CB 0.033 41.940 42.059 -0.252 0.000 1.146 52 L HN 0.402 nan 8.230 nan 0.000 0.484 53 R N 0.501 121.031 120.500 0.051 0.000 2.091 53 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 53 R C 2.085 178.539 176.300 0.256 0.000 1.136 53 R CA 1.955 58.183 56.100 0.214 0.000 0.959 53 R CB 0.047 30.484 30.300 0.227 0.000 0.856 53 R HN 0.173 nan 8.270 nan 0.000 0.437 54 S N 0.305 116.111 115.700 0.176 0.000 2.406 54 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 54 S C 1.850 176.568 174.600 0.197 0.000 1.030 54 S CA 0.747 59.093 58.200 0.244 0.000 0.958 54 S CB -0.035 63.350 63.200 0.307 0.000 0.811 54 S HN 0.272 nan 8.310 nan 0.000 0.489 55 I N 1.469 121.979 120.570 -0.100 0.000 2.163 55 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 55 I C 1.990 178.014 176.117 -0.154 0.000 1.085 55 I CA 1.353 62.447 61.300 -0.344 0.000 1.347 55 I CB -0.346 37.243 38.000 -0.685 0.000 1.044 55 I HN 0.267 nan 8.210 nan 0.000 0.408 56 I N -0.392 120.074 120.570 -0.173 0.000 2.163 56 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 56 I C 2.647 178.763 176.117 -0.001 0.000 1.081 56 I CA 1.252 62.412 61.300 -0.233 0.000 1.353 56 I CB -0.649 37.086 38.000 -0.442 0.000 1.054 56 I HN 0.281 nan 8.210 nan 0.000 0.407 57 H N 0.412 119.603 119.070 0.203 0.000 2.319 57 H HA -0.227 4.329 4.556 0.000 0.000 0.299 57 H C 2.117 177.570 175.328 0.208 0.000 1.092 57 H CA 1.909 58.118 56.048 0.268 0.000 1.302 57 H CB -0.269 29.578 29.762 0.141 0.000 1.373 57 H HN 0.442 nan 8.280 nan 0.000 0.497 58 E N 0.292 120.622 120.200 0.216 0.000 2.085 58 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 58 E C 2.293 178.781 176.600 -0.187 0.000 0.994 58 E CA 0.821 57.238 56.400 0.029 0.000 0.801 58 E CB -0.072 29.663 29.700 0.058 0.000 0.743 58 E HN 0.149 nan 8.360 nan 0.000 0.453 59 L N 0.931 122.109 121.223 -0.074 0.000 1.989 59 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 59 L C 2.275 179.224 176.870 0.131 0.000 1.071 59 L CA 1.637 56.490 54.840 0.022 0.000 0.749 59 L CB -0.474 41.586 42.059 0.001 0.000 0.890 59 L HN 0.256 nan 8.230 nan 0.000 0.431 60 L N -2.156 119.162 121.223 0.158 0.000 2.261 60 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 60 L C 2.274 179.264 176.870 0.199 0.000 1.114 60 L CA 1.197 56.162 54.840 0.208 0.000 0.777 60 L CB -0.713 41.497 42.059 0.252 0.000 0.910 60 L HN 0.525 nan 8.230 nan 0.000 0.440 61 W N 0.509 121.798 121.300 -0.019 0.000 2.441 61 W HA -0.124 4.536 4.660 -0.000 0.000 0.302 61 W C 2.223 178.733 176.519 -0.015 0.000 1.191 61 W CA 0.878 58.178 57.345 -0.075 0.000 1.327 61 W CB -0.350 29.067 29.460 -0.072 0.000 1.128 61 W HN -0.039 nan 8.180 nan 0.000 0.522 62 F N 0.800 120.708 119.950 -0.070 0.000 2.095 62 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 62 F C 2.346 178.069 175.800 -0.129 0.000 1.104 62 F CA 1.484 59.235 58.000 -0.416 0.000 1.232 62 F CB -1.525 37.071 39.000 -0.674 0.000 0.987 62 F HN -0.160 nan 8.300 nan 0.000 0.475 63 L N -0.589 120.847 121.223 0.355 0.000 2.127 63 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 63 L C 2.206 179.311 176.870 0.391 0.000 1.089 63 L CA 1.041 56.164 54.840 0.472 0.000 0.757 63 L CB -0.609 41.707 42.059 0.427 0.000 0.899 63 L HN 0.169 nan 8.230 nan 0.000 0.434 64 Q N -0.257 119.657 119.800 0.189 0.000 2.444 64 Q HA 0.038 4.378 4.340 -0.000 0.000 0.206 64 Q C 1.709 177.699 176.000 -0.017 0.000 0.948 64 Q CA 0.843 56.690 55.803 0.073 0.000 0.946 64 Q CB 0.306 29.050 28.738 0.011 0.000 1.027 64 Q HN 0.592 nan 8.270 nan 0.000 0.513 65 G N 1.285 110.064 108.800 -0.034 0.000 2.196 65 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 65 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 65 G C 0.100 174.891 174.900 -0.181 0.000 0.975 65 G CA 0.578 45.629 45.100 -0.082 0.000 0.648 65 G HN 0.381 nan 8.290 nan 0.000 0.538 66 D N -0.038 120.215 120.400 -0.245 0.000 2.313 66 D HA 0.527 5.167 4.640 -0.000 0.000 0.247 66 D C 1.640 177.697 176.300 -0.404 0.000 1.094 66 D CA 0.784 54.665 54.000 -0.197 0.000 0.925 66 D CB 1.055 41.834 40.800 -0.035 0.000 1.188 66 D HN 0.304 nan 8.370 nan 0.000 0.430 67 T N -1.055 113.392 114.554 -0.179 0.000 3.111 67 T HA 0.106 4.456 4.350 -0.000 0.000 0.284 67 T C 0.501 175.324 174.700 0.206 0.000 0.983 67 T CA -0.634 61.362 62.100 -0.173 0.000 0.900 67 T CB 0.057 68.812 68.868 -0.188 0.000 1.132 67 T HN 0.266 nan 8.240 nan 0.000 0.531 68 N N 2.100 120.960 118.700 0.266 0.000 2.498 68 N HA 0.234 4.974 4.740 -0.000 0.000 0.287 68 N C 0.971 176.699 175.510 0.363 0.000 1.097 68 N CA -0.461 52.740 53.050 0.252 0.000 0.973 68 N CB 1.440 40.021 38.487 0.157 0.000 1.153 68 N HN 0.492 nan 8.380 nan 0.000 0.472 69 I N 0.709 121.388 120.570 0.182 0.000 3.680 69 I HA 0.166 4.336 4.170 -0.000 0.000 0.306 69 I C 1.564 177.678 176.117 -0.006 0.000 1.260 69 I CA -0.191 61.103 61.300 -0.011 0.000 1.201 69 I CB -0.160 37.814 38.000 -0.044 0.000 1.009 69 I HN 0.381 nan 8.210 nan 0.000 0.467 70 A N 1.988 124.863 122.820 0.091 0.000 1.859 70 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 70 A C 2.266 179.905 177.584 0.091 0.000 1.198 70 A CA 2.153 54.252 52.037 0.104 0.000 0.629 70 A CB -1.250 17.825 19.000 0.125 0.000 0.830 70 A HN 0.680 nan 8.150 nan 0.000 0.446 71 Y N 0.685 120.985 120.300 -0.000 0.000 2.151 71 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 71 Y C 1.958 177.752 175.900 -0.178 0.000 1.166 71 Y CA 1.977 60.052 58.100 -0.042 0.000 1.163 71 Y CB -0.350 38.145 38.460 0.058 0.000 0.974 71 Y HN 0.233 nan 8.280 nan 0.000 0.511 72 L N -1.020 119.988 121.223 -0.358 0.000 2.093 72 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 72 L C 2.380 179.048 176.870 -0.338 0.000 1.085 72 L CA 1.724 56.275 54.840 -0.483 0.000 0.755 72 L CB -0.734 41.021 42.059 -0.507 0.000 0.904 72 L HN 0.282 nan 8.230 nan 0.000 0.435 73 H N 0.396 119.298 119.070 -0.280 0.000 2.395 73 H HA -0.109 4.447 4.556 0.000 0.000 0.299 73 H C 2.098 177.295 175.328 -0.219 0.000 1.070 73 H CA 1.483 57.411 56.048 -0.199 0.000 1.356 73 H CB 0.204 29.897 29.762 -0.115 0.000 1.401 73 H HN 0.296 nan 8.280 nan 0.000 0.524 74 E N -0.010 120.031 120.200 -0.264 0.000 2.058 74 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 74 E C 1.178 177.538 176.600 -0.400 0.000 0.997 74 E CA 1.157 57.380 56.400 -0.296 0.000 0.801 74 E CB -0.007 29.570 29.700 -0.204 0.000 0.746 74 E HN 0.553 nan 8.360 nan 0.000 0.450 75 N N 0.946 119.318 118.700 -0.546 0.000 2.383 75 N HA 0.002 4.742 4.740 -0.000 0.000 0.192 75 N C -0.324 174.889 175.510 -0.494 0.000 1.141 75 N CA 0.173 52.852 53.050 -0.618 0.000 0.851 75 N CB 0.209 38.026 38.487 -1.116 0.000 0.976 75 N HN 0.191 nan 8.380 nan 0.000 0.465 76 N N 0.081 118.534 118.700 -0.412 0.000 2.776 76 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 76 N C -1.032 174.346 175.510 -0.220 0.000 1.111 76 N CA 0.293 53.167 53.050 -0.294 0.000 0.711 76 N CB -1.248 37.097 38.487 -0.237 0.000 1.065 76 N HN -0.026 nan 8.380 nan 0.000 0.556 77 V N 1.196 120.964 119.914 -0.244 0.000 2.407 77 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 77 V C 1.444 177.498 176.094 -0.067 0.000 1.037 77 V CA 0.289 62.504 62.300 -0.143 0.000 0.900 77 V CB 1.557 33.267 31.823 -0.187 0.000 0.983 77 V HN 0.395 nan 8.190 nan 0.000 0.459 78 T N 0.411 114.958 114.554 -0.012 0.000 3.084 78 T HA 0.159 4.509 4.350 -0.000 0.000 0.270 78 T C 1.381 176.104 174.700 0.039 0.000 1.008 78 T CA 0.291 62.405 62.100 0.022 0.000 0.900 78 T CB -0.221 68.656 68.868 0.015 0.000 1.084 78 T HN 0.588 nan 8.240 nan 0.000 0.538 79 I N -2.907 117.684 120.570 0.035 0.000 2.454 79 I HA 0.112 4.282 4.170 -0.000 0.000 0.254 79 I C 1.568 177.660 176.117 -0.042 0.000 1.156 79 I CA 0.932 62.214 61.300 -0.029 0.000 1.433 79 I CB -0.482 37.455 38.000 -0.106 0.000 1.082 79 I HN 0.183 nan 8.210 nan 0.000 0.432 80 W N 1.687 123.028 121.300 0.068 0.000 3.278 80 W HA 0.140 4.800 4.660 0.000 0.000 0.308 80 W C 1.714 178.351 176.519 0.196 0.000 1.253 80 W CA -0.158 57.300 57.345 0.187 0.000 1.759 80 W CB -0.058 29.448 29.460 0.076 0.000 1.093 80 W HN 0.087 nan 8.180 nan 0.000 0.648 81 D N 0.477 121.016 120.400 0.231 0.000 2.104 81 D HA -0.262 4.378 4.640 -0.000 0.000 0.194 81 D C 1.798 178.144 176.300 0.077 0.000 0.994 81 D CA 1.620 55.697 54.000 0.128 0.000 0.830 81 D CB -0.464 40.367 40.800 0.051 0.000 0.959 81 D HN 0.265 nan 8.370 nan 0.000 0.452 82 E N -0.823 119.360 120.200 -0.028 0.000 2.169 82 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 82 E C 1.303 177.698 176.600 -0.341 0.000 1.016 82 E CA 1.367 57.595 56.400 -0.286 0.000 0.817 82 E CB -0.067 29.304 29.700 -0.548 0.000 0.736 82 E HN 0.441 nan 8.360 nan 0.000 0.462 83 W N -0.090 121.269 121.300 0.099 0.000 3.107 83 W HA 0.422 5.082 4.660 0.000 0.000 0.293 83 W C 0.678 177.296 176.519 0.164 0.000 1.239 83 W CA -0.103 57.328 57.345 0.142 0.000 1.653 83 W CB -0.065 29.521 29.460 0.211 0.000 1.068 83 W HN -0.035 nan 8.180 nan 0.000 0.615 84 A N 2.060 125.090 122.820 0.350 0.000 2.366 84 A HA 0.320 4.640 4.320 -0.000 0.000 0.249 84 A C 0.421 178.092 177.584 0.145 0.000 1.084 84 A CA 0.135 52.320 52.037 0.247 0.000 0.794 84 A CB 0.047 19.166 19.000 0.200 0.000 1.034 84 A HN 0.221 nan 8.150 nan 0.000 0.491 85 D N 0.068 120.536 120.400 0.114 0.000 2.539 85 D HA 0.269 4.909 4.640 -0.000 0.000 0.280 85 D C 0.533 176.858 176.300 0.041 0.000 1.208 85 D CA -0.268 53.775 54.000 0.071 0.000 1.088 85 D CB -0.091 40.749 40.800 0.067 0.000 1.149 85 D HN 0.393 nan 8.370 nan 0.000 0.596 86 E N -0.581 119.635 120.200 0.026 0.000 2.118 86 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 86 E C 1.277 177.880 176.600 0.005 0.000 0.992 86 E CA 1.308 57.713 56.400 0.009 0.000 0.804 86 E CB -0.279 29.426 29.700 0.008 0.000 0.741 86 E HN 0.377 nan 8.360 nan 0.000 0.458 87 N N -0.619 118.090 118.700 0.016 0.000 2.398 87 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 87 N C 0.731 176.253 175.510 0.019 0.000 1.122 87 N CA 0.929 53.988 53.050 0.014 0.000 0.866 87 N CB 1.120 39.619 38.487 0.021 0.000 0.970 87 N HN 0.301 nan 8.380 nan 0.000 0.462 88 G N 0.955 109.772 108.800 0.028 0.000 2.141 88 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.231 88 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.231 88 G C -0.556 174.395 174.900 0.086 0.000 0.984 88 G CA -0.264 44.861 45.100 0.041 0.000 0.660 88 G HN 0.241 nan 8.290 nan 0.000 0.525 89 D N -0.376 120.074 120.400 0.083 0.000 2.253 89 D HA 0.593 5.233 4.640 -0.000 0.000 0.249 89 D C 1.316 177.688 176.300 0.120 0.000 1.049 89 D CA -0.193 53.862 54.000 0.092 0.000 0.929 89 D CB 1.472 42.308 40.800 0.060 0.000 1.176 89 D HN 0.152 nan 8.370 nan 0.000 0.437 90 L N 0.525 121.818 121.223 0.118 0.000 3.086 90 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 90 L C 1.041 177.952 176.870 0.068 0.000 1.184 90 L CA -0.158 54.769 54.840 0.144 0.000 1.002 90 L CB 0.424 42.592 42.059 0.182 0.000 1.383 90 L HN 0.646 nan 8.230 nan 0.000 0.582 91 G N 1.746 110.561 108.800 0.023 0.000 2.728 91 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.294 91 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.294 91 G C -2.697 172.158 174.900 -0.076 0.000 1.342 91 G CA -0.585 44.500 45.100 -0.024 0.000 0.866 91 G HN -0.019 nan 8.290 nan 0.000 0.534 92 P HA 0.369 nan 4.420 nan 0.000 0.225 92 P C 1.054 178.224 177.300 -0.217 0.000 1.813 92 P CA 0.386 63.392 63.100 -0.157 0.000 1.013 92 P CB -0.013 31.589 31.700 -0.164 0.000 1.961 93 V N 0.148 119.919 119.914 -0.238 0.000 4.057 93 V HA 0.014 4.134 4.120 -0.000 0.000 0.264 93 V C 1.567 177.428 176.094 -0.388 0.000 0.923 93 V CA 0.006 62.098 62.300 -0.346 0.000 0.799 93 V CB -1.317 30.319 31.823 -0.312 0.000 1.166 93 V HN 0.089 nan 8.190 nan 0.000 0.375 94 Y N 1.569 121.662 120.300 -0.345 0.000 1.940 94 Y HA -0.135 4.415 4.550 -0.000 0.000 0.250 94 Y C 2.890 178.379 175.900 -0.686 0.000 1.132 94 Y CA 2.846 60.584 58.100 -0.604 0.000 1.079 94 Y CB -1.694 36.100 38.460 -1.110 0.000 0.940 94 Y HN 0.711 nan 8.280 nan 0.000 0.490 95 G N -0.668 107.799 108.800 -0.555 0.000 2.550 95 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.222 95 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.222 95 G C 1.625 176.452 174.900 -0.121 0.000 1.113 95 G CA 1.643 46.513 45.100 -0.383 0.000 0.748 95 G HN 0.342 nan 8.290 nan 0.000 0.585 96 K N 0.068 120.379 120.400 -0.147 0.000 2.062 96 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 96 K C 2.506 179.144 176.600 0.063 0.000 1.051 96 K CA 1.205 57.463 56.287 -0.049 0.000 0.941 96 K CB -0.222 32.213 32.500 -0.108 0.000 0.719 96 K HN 0.208 nan 8.250 nan 0.000 0.440 97 Q N -0.877 118.974 119.800 0.085 0.000 2.187 97 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 97 Q C 1.828 178.114 176.000 0.478 0.000 0.957 97 Q CA 0.977 56.931 55.803 0.252 0.000 0.857 97 Q CB -0.316 28.561 28.738 0.232 0.000 0.929 97 Q HN 0.396 nan 8.270 nan 0.000 0.453 98 W N 1.307 122.707 121.300 0.166 0.000 2.388 98 W HA -0.074 4.586 4.660 0.000 0.000 0.294 98 W C 1.788 178.416 176.519 0.181 0.000 1.212 98 W CA 0.810 58.269 57.345 0.189 0.000 1.271 98 W CB 0.056 29.625 29.460 0.182 0.000 1.126 98 W HN 0.105 nan 8.180 nan 0.000 0.535 99 R N -1.350 119.379 120.500 0.382 0.000 2.404 99 R HA 0.413 4.753 4.340 -0.000 0.000 0.237 99 R C 0.289 176.717 176.300 0.215 0.000 0.907 99 R CA 0.704 56.964 56.100 0.266 0.000 1.063 99 R CB 0.183 30.602 30.300 0.199 0.000 1.134 99 R HN -0.017 nan 8.270 nan 0.000 0.529 100 A N 0.443 123.409 122.820 0.243 0.000 3.426 100 A HA 0.090 4.410 4.320 -0.000 0.000 0.222 100 A C -1.109 176.613 177.584 0.230 0.000 1.090 100 A CA -0.687 51.516 52.037 0.275 0.000 1.026 100 A CB -0.223 18.966 19.000 0.315 0.000 1.342 100 A HN 0.316 nan 8.150 nan 0.000 0.695 101 W N 3.708 125.026 121.300 0.030 0.000 2.505 101 W HA 0.219 4.879 4.660 0.000 0.000 0.332 101 W C -2.792 173.634 176.519 -0.154 0.000 1.434 101 W CA -0.996 56.327 57.345 -0.037 0.000 1.320 101 W CB 0.557 30.021 29.460 0.006 0.000 1.363 101 W HN 0.352 nan 8.180 nan 0.000 0.565 102 P HA 0.052 nan 4.420 nan 0.000 0.282 102 P C 0.069 177.355 177.300 -0.024 0.000 1.262 102 P CA 0.234 63.155 63.100 -0.297 0.000 0.773 102 P CB 1.146 32.610 31.700 -0.393 0.000 0.879 103 T N 0.805 115.386 114.554 0.045 0.000 2.862 103 T HA 0.428 4.778 4.350 -0.000 0.000 0.276 103 T C -1.296 173.431 174.700 0.045 0.000 0.974 103 T CA -1.558 60.614 62.100 0.120 0.000 0.966 103 T CB 0.124 69.055 68.868 0.105 0.000 1.072 103 T HN 0.272 nan 8.240 nan 0.000 0.538 104 P HA 0.145 nan 4.420 nan 0.000 0.255 104 P C 0.284 177.600 177.300 0.027 0.000 1.248 104 P CA 0.433 63.551 63.100 0.030 0.000 0.807 104 P CB 0.084 31.805 31.700 0.037 0.000 1.150 105 D N -1.401 119.020 120.400 0.035 0.000 2.433 105 D HA 0.158 4.798 4.640 -0.000 0.000 0.211 105 D C 1.303 177.627 176.300 0.040 0.000 1.114 105 D CA 0.400 54.420 54.000 0.033 0.000 0.837 105 D CB -0.106 40.714 40.800 0.033 0.000 0.984 105 D HN 0.196 nan 8.370 nan 0.000 0.505 106 G N 0.186 109.015 108.800 0.048 0.000 2.227 106 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.168 106 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.168 106 G C 0.097 175.072 174.900 0.125 0.000 1.006 106 G CA -0.472 44.672 45.100 0.072 0.000 0.684 106 G HN 0.404 nan 8.290 nan 0.000 0.489 107 R N -0.458 120.114 120.500 0.120 0.000 2.856 107 R HA 0.803 5.143 4.340 -0.000 0.000 0.258 107 R C -0.964 175.461 176.300 0.209 0.000 1.066 107 R CA -0.847 55.367 56.100 0.191 0.000 1.045 107 R CB 0.738 31.109 30.300 0.119 0.000 1.178 107 R HN 0.283 nan 8.270 nan 0.000 0.499 108 H N 0.272 119.388 119.070 0.076 0.000 2.646 108 H HA 0.349 4.905 4.556 0.000 0.000 0.328 108 H C -0.594 174.798 175.328 0.107 0.000 0.998 108 H CA -0.571 55.539 56.048 0.103 0.000 1.225 108 H CB 0.955 30.758 29.762 0.069 0.000 1.457 108 H HN 0.226 nan 8.280 nan 0.000 0.505 109 I N 2.183 122.884 120.570 0.219 0.000 2.342 109 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 109 I C 0.526 176.739 176.117 0.160 0.000 1.010 109 I CA -0.487 60.899 61.300 0.143 0.000 1.308 109 I CB 0.910 38.936 38.000 0.044 0.000 1.400 109 I HN 0.615 nan 8.210 nan 0.000 0.488 110 D N 6.269 126.744 120.400 0.124 0.000 2.468 110 D HA 0.140 4.780 4.640 -0.000 0.000 0.218 110 D C 1.017 177.384 176.300 0.112 0.000 1.155 110 D CA -0.097 53.988 54.000 0.142 0.000 0.924 110 D CB 0.712 41.589 40.800 0.128 0.000 1.029 110 D HN 0.444 nan 8.370 nan 0.000 0.515 111 Q N 2.471 122.335 119.800 0.106 0.000 2.167 111 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 111 Q C 1.634 177.645 176.000 0.019 0.000 0.970 111 Q CA 0.706 56.521 55.803 0.020 0.000 0.855 111 Q CB 0.464 29.186 28.738 -0.026 0.000 0.911 111 Q HN 0.582 nan 8.270 nan 0.000 0.438 112 I N 0.425 121.055 120.570 0.100 0.000 2.202 112 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 112 I C 2.132 178.302 176.117 0.087 0.000 1.091 112 I CA 1.474 62.831 61.300 0.095 0.000 1.368 112 I CB -1.313 36.821 38.000 0.223 0.000 1.058 112 I HN 0.172 nan 8.210 nan 0.000 0.410 113 T N 0.604 115.266 114.554 0.179 0.000 2.788 113 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 113 T C 1.901 176.637 174.700 0.060 0.000 1.044 113 T CA 1.852 64.045 62.100 0.154 0.000 1.139 113 T CB -0.252 68.744 68.868 0.212 0.000 0.867 113 T HN 0.342 nan 8.240 nan 0.000 0.454 114 T N 1.789 116.366 114.554 0.039 0.000 2.708 114 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 114 T C 2.154 176.839 174.700 -0.026 0.000 1.037 114 T CA 0.921 63.020 62.100 -0.001 0.000 1.146 114 T CB -0.534 68.320 68.868 -0.022 0.000 0.865 114 T HN 0.147 nan 8.240 nan 0.000 0.435 115 V N 1.449 121.340 119.914 -0.038 0.000 2.392 115 V HA -0.119 4.001 4.120 -0.000 0.000 0.249 115 V C 2.444 178.477 176.094 -0.101 0.000 1.059 115 V CA 1.450 63.712 62.300 -0.063 0.000 1.051 115 V CB -0.612 31.179 31.823 -0.054 0.000 0.658 115 V HN 0.448 nan 8.190 nan 0.000 0.455 116 L N -0.332 120.835 121.223 -0.094 0.000 2.109 116 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 116 L C 2.248 179.078 176.870 -0.068 0.000 1.086 116 L CA 1.715 56.492 54.840 -0.104 0.000 0.760 116 L CB -0.734 41.271 42.059 -0.090 0.000 0.910 116 L HN 0.444 nan 8.230 nan 0.000 0.437 117 N N -0.558 118.118 118.700 -0.039 0.000 2.069 117 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 117 N C 1.855 177.343 175.510 -0.037 0.000 1.031 117 N CA 1.122 54.155 53.050 -0.027 0.000 0.852 117 N CB -0.036 38.444 38.487 -0.012 0.000 1.018 117 N HN 0.403 nan 8.380 nan 0.000 0.423 118 Q N 0.735 120.508 119.800 -0.043 0.000 2.020 118 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 118 Q C 2.209 178.177 176.000 -0.053 0.000 0.982 118 Q CA 1.079 56.856 55.803 -0.043 0.000 0.838 118 Q CB -0.139 28.576 28.738 -0.040 0.000 0.899 118 Q HN 0.405 nan 8.270 nan 0.000 0.423 119 L N 0.566 121.745 121.223 -0.073 0.000 2.131 119 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 119 L C 2.515 179.343 176.870 -0.071 0.000 1.092 119 L CA 1.087 55.877 54.840 -0.084 0.000 0.759 119 L CB -0.297 41.683 42.059 -0.132 0.000 0.903 119 L HN 0.171 nan 8.230 nan 0.000 0.435 120 K N -0.255 120.107 120.400 -0.063 0.000 2.137 120 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 120 K C 1.394 177.971 176.600 -0.038 0.000 1.052 120 K CA 0.920 57.178 56.287 -0.048 0.000 0.961 120 K CB 0.269 32.744 32.500 -0.042 0.000 0.741 120 K HN 0.342 nan 8.250 nan 0.000 0.452 121 N N 0.063 118.741 118.700 -0.036 0.000 2.273 121 N HA -0.041 4.699 4.740 -0.000 0.000 0.192 121 N C -0.479 175.013 175.510 -0.031 0.000 1.132 121 N CA 0.484 53.517 53.050 -0.029 0.000 0.887 121 N CB 0.874 39.347 38.487 -0.023 0.000 1.048 121 N HN 0.101 nan 8.380 nan 0.000 0.490 122 D N 0.337 120.715 120.400 -0.037 0.000 3.220 122 D HA 0.150 4.790 4.640 -0.000 0.000 0.309 122 D C -1.991 174.280 176.300 -0.048 0.000 1.276 122 D CA -1.237 52.741 54.000 -0.037 0.000 0.736 122 D CB 0.738 41.520 40.800 -0.031 0.000 1.304 122 D HN -0.099 nan 8.370 nan 0.000 0.582 123 P HA -0.089 nan 4.420 nan 0.000 0.224 123 P C 0.168 177.405 177.300 -0.105 0.000 1.142 123 P CA 0.842 63.895 63.100 -0.078 0.000 0.778 123 P CB 0.444 32.096 31.700 -0.079 0.000 0.764 124 D N -0.912 119.435 120.400 -0.088 0.000 2.363 124 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 124 D C 0.679 176.941 176.300 -0.064 0.000 1.093 124 D CA 0.138 54.078 54.000 -0.101 0.000 0.837 124 D CB 0.077 40.830 40.800 -0.077 0.000 0.948 124 D HN 0.086 nan 8.370 nan 0.000 0.507 125 S N 0.224 115.897 115.700 -0.045 0.000 2.573 125 S HA 0.082 4.552 4.470 -0.000 0.000 0.277 125 S C 0.970 175.571 174.600 0.002 0.000 1.346 125 S CA -0.074 58.114 58.200 -0.020 0.000 1.034 125 S CB 0.651 63.839 63.200 -0.020 0.000 0.879 125 S HN 0.071 nan 8.310 nan 0.000 0.528 126 R N 1.698 122.208 120.500 0.017 0.000 2.609 126 R HA 0.254 4.594 4.340 -0.000 0.000 0.326 126 R C 0.240 176.562 176.300 0.036 0.000 1.090 126 R CA -0.099 56.028 56.100 0.046 0.000 1.072 126 R CB 0.187 30.515 30.300 0.047 0.000 1.330 126 R HN 0.604 nan 8.270 nan 0.000 0.572 127 R N -0.244 120.265 120.500 0.016 0.000 2.579 127 R HA 0.257 4.597 4.340 -0.000 0.000 0.386 127 R C -0.689 175.592 176.300 -0.031 0.000 1.065 127 R CA -0.348 55.749 56.100 -0.005 0.000 1.143 127 R CB -0.046 30.247 30.300 -0.012 0.000 1.357 127 R HN 0.049 nan 8.270 nan 0.000 0.644 128 I N 2.564 123.128 120.570 -0.010 0.000 2.227 128 I HA 0.287 4.457 4.170 -0.000 0.000 0.297 128 I C -0.178 175.888 176.117 -0.086 0.000 1.173 128 I CA -0.118 61.181 61.300 -0.001 0.000 1.356 128 I CB 0.094 38.149 38.000 0.091 0.000 1.485 128 I HN 0.255 nan 8.210 nan 0.000 0.604 129 I N 4.900 125.345 120.570 -0.209 0.000 2.646 129 I HA 0.493 4.663 4.170 -0.000 0.000 0.299 129 I C -0.531 175.248 176.117 -0.563 0.000 1.036 129 I CA -0.998 60.024 61.300 -0.463 0.000 1.074 129 I CB 2.744 40.517 38.000 -0.378 0.000 1.258 129 I HN -0.009 nan 8.210 nan 0.000 0.430 130 V N 3.797 123.152 119.914 -0.932 0.000 2.483 130 V HA 0.389 4.509 4.120 -0.000 0.000 0.297 130 V C -0.364 175.393 176.094 -0.562 0.000 1.027 130 V CA -0.342 61.483 62.300 -0.793 0.000 0.855 130 V CB 1.835 32.942 31.823 -1.193 0.000 0.995 130 V HN 0.779 nan 8.190 nan 0.000 0.424 131 S N 3.096 118.720 115.700 -0.128 0.000 2.532 131 S HA 0.817 5.287 4.470 -0.000 0.000 0.301 131 S C 0.533 175.441 174.600 0.512 0.000 1.083 131 S CA 0.323 58.678 58.200 0.258 0.000 1.025 131 S CB 2.006 65.434 63.200 0.379 0.000 1.056 131 S HN 0.979 nan 8.310 nan 0.000 0.494 132 A N 3.113 126.283 122.820 0.583 0.000 2.508 132 A HA 0.284 4.604 4.320 -0.000 0.000 0.250 132 A C 0.186 177.975 177.584 0.342 0.000 1.208 132 A CA -0.448 51.883 52.037 0.489 0.000 0.960 132 A CB 0.083 19.372 19.000 0.482 0.000 1.099 132 A HN 0.828 nan 8.150 nan 0.000 0.542 133 W N 2.497 123.966 121.300 0.283 0.000 2.072 133 W HA 0.247 4.907 4.660 -0.000 0.000 0.413 133 W C -0.628 175.980 176.519 0.149 0.000 0.865 133 W CA -0.423 57.020 57.345 0.163 0.000 1.579 133 W CB 0.140 29.698 29.460 0.163 0.000 1.720 133 W HN 0.215 nan 8.180 nan 0.000 0.301 134 N N 3.811 122.309 118.700 -0.337 0.000 2.645 134 N HA 0.033 4.773 4.740 -0.000 0.000 0.233 134 N C 1.053 176.270 175.510 -0.488 0.000 1.058 134 N CA 0.025 52.746 53.050 -0.549 0.000 0.942 134 N CB 0.879 38.730 38.487 -1.060 0.000 1.210 134 N HN 0.115 nan 8.380 nan 0.000 0.512 135 V N 2.970 122.703 119.914 -0.300 0.000 2.236 135 V HA -0.302 3.818 4.120 -0.000 0.000 0.255 135 V C 2.333 178.285 176.094 -0.237 0.000 1.068 135 V CA 2.460 64.611 62.300 -0.250 0.000 1.044 135 V CB -1.089 30.718 31.823 -0.027 0.000 0.653 135 V HN 0.714 nan 8.190 nan 0.000 0.448 136 G N -1.131 107.553 108.800 -0.194 0.000 2.564 136 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 136 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 136 G C 1.117 175.885 174.900 -0.219 0.000 1.124 136 G CA 0.805 45.799 45.100 -0.175 0.000 0.764 136 G HN 0.666 nan 8.290 nan 0.000 0.550 137 E N -0.663 119.356 120.200 -0.302 0.000 2.660 137 E HA 0.238 4.588 4.350 -0.000 0.000 0.216 137 E C 1.753 178.182 176.600 -0.285 0.000 0.986 137 E CA -0.318 55.912 56.400 -0.284 0.000 1.037 137 E CB 0.383 29.882 29.700 -0.335 0.000 1.041 137 E HN 0.327 nan 8.360 nan 0.000 0.480 138 L N 0.871 121.905 121.223 -0.314 0.000 2.017 138 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 138 L C 1.531 178.287 176.870 -0.190 0.000 1.073 138 L CA 1.296 55.946 54.840 -0.317 0.000 0.745 138 L CB -0.262 41.576 42.059 -0.367 0.000 0.894 138 L HN 0.025 nan 8.230 nan 0.000 0.432 139 D N -0.179 120.137 120.400 -0.140 0.000 2.351 139 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 139 D C 1.942 178.201 176.300 -0.068 0.000 0.968 139 D CA 0.849 54.799 54.000 -0.082 0.000 0.899 139 D CB -0.010 40.752 40.800 -0.063 0.000 0.907 139 D HN 0.145 nan 8.370 nan 0.000 0.514 140 K N -0.548 119.796 120.400 -0.094 0.000 2.361 140 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 140 K C 0.740 177.301 176.600 -0.065 0.000 1.032 140 K CA -0.007 56.236 56.287 -0.073 0.000 1.048 140 K CB 0.453 32.898 32.500 -0.090 0.000 0.842 140 K HN 0.255 nan 8.250 nan 0.000 0.526 141 M N -0.257 119.288 119.600 -0.092 0.000 2.255 141 M HA 0.137 4.617 4.480 -0.000 0.000 0.336 141 M C 1.173 177.469 176.300 -0.007 0.000 1.135 141 M CA -0.158 55.094 55.300 -0.079 0.000 1.145 141 M CB 1.375 33.882 32.600 -0.154 0.000 1.473 141 M HN -0.054 nan 8.290 nan 0.000 0.462 142 A N 2.739 125.589 122.820 0.050 0.000 2.169 142 A HA 0.342 4.662 4.320 -0.000 0.000 0.212 142 A C 0.428 178.077 177.584 0.108 0.000 1.153 142 A CA 0.623 52.751 52.037 0.151 0.000 0.756 142 A CB 0.178 19.338 19.000 0.267 0.000 0.813 142 A HN 0.709 nan 8.150 nan 0.000 0.471 143 L N -0.961 120.248 121.223 -0.023 0.000 2.676 143 L HA 0.560 4.900 4.340 -0.000 0.000 0.262 143 L C -0.532 176.260 176.870 -0.129 0.000 0.932 143 L CA -0.724 54.024 54.840 -0.152 0.000 0.932 143 L CB 1.586 43.380 42.059 -0.441 0.000 1.355 143 L HN 0.111 nan 8.230 nan 0.000 0.421 144 A N 5.890 128.663 122.820 -0.078 0.000 2.488 144 A HA 0.583 4.903 4.320 -0.000 0.000 0.249 144 A C -2.217 175.389 177.584 0.035 0.000 1.083 144 A CA -0.782 51.217 52.037 -0.063 0.000 0.768 144 A CB -0.526 18.502 19.000 0.048 0.000 1.017 144 A HN 0.556 nan 8.150 nan 0.000 0.496 148 A N 2.296 125.384 122.820 0.446 0.000 2.072 148 A HA 0.334 4.654 4.320 -0.000 0.000 0.216 148 A C 0.129 178.087 177.584 0.623 0.000 1.156 148 A CA 0.869 53.216 52.037 0.516 0.000 0.701 148 A CB 0.192 19.453 19.000 0.435 0.000 0.816 148 A HN 0.561 nan 8.150 nan 0.000 0.458 149 F N -0.476 119.695 119.950 0.368 0.000 2.654 149 F HA 0.513 5.040 4.527 0.000 0.000 0.314 149 F C -2.068 173.923 175.800 0.319 0.000 1.116 149 F CA -2.256 55.925 58.000 0.301 0.000 1.017 149 F CB 0.927 40.007 39.000 0.134 0.000 1.285 149 F HN 0.176 nan 8.300 nan 0.000 0.448 150 F N 3.306 122.927 119.950 -0.548 0.000 2.619 150 F HA 0.694 5.221 4.527 -0.000 0.000 0.308 150 F C -1.584 173.770 175.800 -0.744 0.000 1.097 150 F CA -0.914 56.792 58.000 -0.490 0.000 0.953 150 F CB 1.605 40.414 39.000 -0.319 0.000 1.287 150 F HN 0.741 nan 8.300 nan 0.000 0.446 151 Q N 2.221 121.751 119.800 -0.451 0.000 2.377 151 Q HA 0.647 4.987 4.340 -0.000 0.000 0.271 151 Q C -2.074 173.730 176.000 -0.328 0.000 1.077 151 Q CA -0.640 54.911 55.803 -0.419 0.000 0.820 151 Q CB 2.070 30.721 28.738 -0.146 0.000 1.347 151 Q HN 0.687 nan 8.270 nan 0.000 0.444 152 F N 1.730 121.690 119.950 0.017 0.000 2.497 152 F HA 0.600 5.127 4.527 0.000 0.000 0.331 152 F C -0.723 175.179 175.800 0.171 0.000 1.060 152 F CA -0.477 57.584 58.000 0.102 0.000 0.989 152 F CB 1.393 40.420 39.000 0.045 0.000 1.245 152 F HN 0.548 nan 8.300 nan 0.000 0.486 153 Y N 0.148 120.597 120.300 0.247 0.000 2.521 153 Y HA 0.635 5.185 4.550 0.000 0.000 0.332 153 Y C -2.038 173.922 175.900 0.100 0.000 1.121 153 Y CA -1.116 57.061 58.100 0.128 0.000 1.037 153 Y CB 1.356 39.871 38.460 0.093 0.000 1.330 153 Y HN 0.351 nan 8.280 nan 0.000 0.452 154 V N 4.190 123.844 119.914 -0.434 0.000 2.604 154 V HA 0.994 5.114 4.120 -0.000 0.000 0.305 154 V C -0.798 175.044 176.094 -0.421 0.000 1.043 154 V CA -0.215 61.917 62.300 -0.280 0.000 0.888 154 V CB 1.384 33.100 31.823 -0.179 0.000 0.995 154 V HN 1.056 nan 8.190 nan 0.000 0.429 155 A N 2.570 125.317 122.820 -0.122 0.000 2.530 155 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 155 A C -0.460 177.137 177.584 0.023 0.000 1.059 155 A CA -0.466 51.547 52.037 -0.041 0.000 0.782 155 A CB 0.906 19.974 19.000 0.114 0.000 1.301 155 A HN 0.899 nan 8.150 nan 0.000 0.394 156 D N 1.758 122.161 120.400 0.005 0.000 2.697 156 D HA -0.199 4.441 4.640 -0.000 0.000 0.238 156 D C 1.138 177.447 176.300 0.014 0.000 1.152 156 D CA 2.405 56.414 54.000 0.014 0.000 0.666 156 D CB -1.111 39.707 40.800 0.030 0.000 1.037 156 D HN 2.293 nan 8.370 nan 0.000 0.423 157 G N 0.076 108.875 108.800 -0.001 0.000 2.187 157 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.261 157 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.261 157 G C 0.170 175.076 174.900 0.010 0.000 1.000 157 G CA 1.062 46.161 45.100 -0.000 0.000 0.718 157 G HN 0.502 nan 8.290 nan 0.000 0.519 158 K N -0.809 119.605 120.400 0.025 0.000 2.324 158 K HA 0.664 4.984 4.320 -0.000 0.000 0.253 158 K C -0.722 175.919 176.600 0.068 0.000 0.932 158 K CA -1.098 55.216 56.287 0.045 0.000 0.799 158 K CB 2.356 34.896 32.500 0.066 0.000 1.154 158 K HN 0.077 nan 8.250 nan 0.000 0.425 159 L N 1.578 122.842 121.223 0.068 0.000 2.289 159 L HA 0.404 4.744 4.340 -0.000 0.000 0.285 159 L C -0.815 176.167 176.870 0.187 0.000 1.049 159 L CA 0.413 55.318 54.840 0.109 0.000 0.804 159 L CB 1.526 43.615 42.059 0.049 0.000 1.195 159 L HN 0.546 nan 8.230 nan 0.000 0.428 160 S N 3.061 118.933 115.700 0.286 0.000 2.638 160 S HA 0.755 5.225 4.470 -0.000 0.000 0.302 160 S C -1.522 173.307 174.600 0.382 0.000 1.096 160 S CA -0.592 57.790 58.200 0.303 0.000 0.953 160 S CB 1.740 65.095 63.200 0.258 0.000 1.107 160 S HN 0.835 nan 8.310 nan 0.000 0.503 161 C N 1.932 121.432 119.300 0.333 0.000 2.891 161 C HA 0.647 5.107 4.460 -0.000 0.000 0.342 161 C C -1.493 173.620 174.990 0.204 0.000 1.126 161 C CA -0.302 58.879 59.018 0.271 0.000 1.322 161 C CB 1.102 29.058 27.740 0.360 0.000 1.763 161 C HN 0.957 nan 8.230 nan 0.000 0.491 162 Q N 3.626 123.468 119.800 0.069 0.000 2.330 162 Q HA 0.718 5.058 4.340 -0.000 0.000 0.269 162 Q C -1.639 174.377 176.000 0.028 0.000 1.022 162 Q CA -0.620 55.188 55.803 0.007 0.000 0.796 162 Q CB 1.865 30.588 28.738 -0.025 0.000 1.271 162 Q HN 0.801 nan 8.270 nan 0.000 0.450 163 L N 3.915 125.110 121.223 -0.047 0.000 2.334 163 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 163 L C -1.952 174.829 176.870 -0.148 0.000 1.014 163 L CA -0.494 54.301 54.840 -0.076 0.000 0.815 163 L CB 1.532 43.419 42.059 -0.285 0.000 1.268 163 L HN 0.679 nan 8.230 nan 0.000 0.428 164 Y N 3.459 123.716 120.300 -0.072 0.000 2.342 164 Y HA 0.558 5.108 4.550 -0.000 0.000 0.338 164 Y C -0.628 175.185 175.900 -0.145 0.000 0.965 164 Y CA -0.250 57.755 58.100 -0.158 0.000 1.159 164 Y CB 1.237 39.662 38.460 -0.058 0.000 1.157 164 Y HN 0.735 nan 8.280 nan 0.000 0.486 165 Q N 5.541 124.968 119.800 -0.621 0.000 2.348 165 Q HA 0.288 4.628 4.340 -0.000 0.000 0.265 165 Q C 0.668 176.469 176.000 -0.332 0.000 0.998 165 Q CA -0.599 55.025 55.803 -0.299 0.000 0.831 165 Q CB 0.916 29.458 28.738 -0.327 0.000 1.251 165 Q HN 0.868 nan 8.270 nan 0.000 0.456 166 R N 2.025 122.516 120.500 -0.016 0.000 2.090 166 R HA 0.072 4.412 4.340 -0.000 0.000 0.228 166 R C 0.570 176.931 176.300 0.102 0.000 1.110 166 R CA 1.024 57.160 56.100 0.060 0.000 0.973 166 R CB -0.169 30.195 30.300 0.107 0.000 0.869 166 R HN 0.554 nan 8.270 nan 0.000 0.440 170 V N 3.724 123.650 119.914 0.020 0.000 2.343 170 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 170 V C 2.178 178.395 176.094 0.205 0.000 1.051 170 V CA 1.612 63.950 62.300 0.064 0.000 1.036 170 V CB -0.626 31.177 31.823 -0.034 0.000 0.654 170 V HN 0.604 nan 8.190 nan 0.000 0.451 171 F N -0.175 119.864 119.950 0.149 0.000 2.149 171 F HA -0.038 4.489 4.527 0.000 0.000 0.294 171 F C 2.010 177.867 175.800 0.095 0.000 1.095 171 F CA 1.507 59.592 58.000 0.141 0.000 1.276 171 F CB 0.065 39.115 39.000 0.083 0.000 1.023 171 F HN 0.096 nan 8.300 nan 0.000 0.480 172 L N -0.288 120.952 121.223 0.028 0.000 2.202 172 L HA 0.312 4.652 4.340 -0.000 0.000 0.205 172 L C 2.110 178.957 176.870 -0.038 0.000 1.083 172 L CA 1.981 56.777 54.840 -0.073 0.000 0.790 172 L CB -0.790 41.379 42.059 0.184 0.000 0.942 172 L HN 0.174 nan 8.230 nan 0.000 0.452 173 G N -1.658 107.170 108.800 0.047 0.000 2.743 173 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.206 173 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.206 173 G C 1.355 176.305 174.900 0.083 0.000 1.115 173 G CA 0.382 45.519 45.100 0.061 0.000 0.782 173 G HN 0.239 nan 8.290 nan 0.000 0.524 174 L N 1.843 123.101 121.223 0.060 0.000 2.021 174 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 174 L C 0.032 176.866 176.870 -0.059 0.000 1.074 174 L CA 2.215 57.066 54.840 0.020 0.000 0.760 174 L CB -0.984 41.094 42.059 0.031 0.000 0.889 174 L HN 0.080 nan 8.230 nan 0.000 0.433 175 P HA -0.225 nan 4.420 nan 0.000 0.215 175 P C 1.799 179.026 177.300 -0.121 0.000 1.157 175 P CA 1.584 64.528 63.100 -0.261 0.000 0.868 175 P CB -0.227 31.274 31.700 -0.330 0.000 0.788 176 F N 0.451 120.314 119.950 -0.145 0.000 2.075 176 F HA -0.222 4.305 4.527 0.000 0.000 0.297 176 F C 2.298 178.061 175.800 -0.062 0.000 1.113 176 F CA 1.592 59.539 58.000 -0.089 0.000 1.218 176 F CB -0.646 38.328 39.000 -0.043 0.000 0.984 176 F HN -0.130 nan 8.300 nan 0.000 0.472 177 N N 0.961 119.869 118.700 0.347 0.000 2.061 177 N HA -0.250 4.490 4.740 -0.000 0.000 0.193 177 N C 1.989 177.615 175.510 0.194 0.000 1.030 177 N CA 2.111 55.336 53.050 0.292 0.000 0.856 177 N CB -0.292 38.374 38.487 0.299 0.000 1.023 177 N HN 0.407 nan 8.380 nan 0.000 0.424 178 I N 0.964 121.568 120.570 0.057 0.000 2.252 178 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 178 I C 2.515 178.452 176.117 -0.301 0.000 1.102 178 I CA 1.000 62.283 61.300 -0.029 0.000 1.385 178 I CB -0.331 37.555 38.000 -0.190 0.000 1.064 178 I HN 0.167 nan 8.210 nan 0.000 0.414 179 A N -0.349 122.259 122.820 -0.353 0.000 2.015 179 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 179 A C 2.450 179.845 177.584 -0.316 0.000 1.163 179 A CA 1.833 53.590 52.037 -0.467 0.000 0.646 179 A CB -0.590 18.199 19.000 -0.352 0.000 0.806 179 A HN 0.390 nan 8.150 nan 0.000 0.448 180 S N -1.398 114.154 115.700 -0.246 0.000 2.351 180 S HA -0.197 4.273 4.470 -0.000 0.000 0.220 180 S C 1.900 176.325 174.600 -0.292 0.000 1.035 180 S CA 1.745 59.813 58.200 -0.219 0.000 1.031 180 S CB -0.529 62.618 63.200 -0.089 0.000 0.928 180 S HN 0.617 nan 8.310 nan 0.000 0.433 181 Y N 1.595 121.703 120.300 -0.321 0.000 2.242 181 Y HA 0.098 4.648 4.550 -0.000 0.000 0.291 181 Y C 2.711 178.300 175.900 -0.519 0.000 1.137 181 Y CA 0.803 58.645 58.100 -0.430 0.000 1.181 181 Y CB -0.709 37.407 38.460 -0.573 0.000 0.989 181 Y HN 0.384 nan 8.280 nan 0.000 0.527 182 A N -0.081 122.404 122.820 -0.559 0.000 1.917 182 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 182 A C 2.164 179.727 177.584 -0.034 0.000 1.182 182 A CA 1.929 53.708 52.037 -0.431 0.000 0.633 182 A CB -1.083 17.509 19.000 -0.680 0.000 0.819 182 A HN 0.449 nan 8.150 nan 0.000 0.448 183 L N -1.043 120.163 121.223 -0.028 0.000 2.046 183 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 183 L C 2.255 179.120 176.870 -0.009 0.000 1.077 183 L CA 1.948 56.806 54.840 0.030 0.000 0.747 183 L CB -0.572 41.392 42.059 -0.158 0.000 0.896 183 L HN 0.358 nan 8.230 nan 0.000 0.432 184 L N -1.220 119.956 121.223 -0.079 0.000 2.012 184 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 184 L C 2.423 179.326 176.870 0.054 0.000 1.073 184 L CA 1.797 56.613 54.840 -0.040 0.000 0.748 184 L CB -0.712 41.301 42.059 -0.077 0.000 0.891 184 L HN 0.118 nan 8.230 nan 0.000 0.431 185 V N -0.373 119.603 119.914 0.104 0.000 2.282 185 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 185 V C 2.568 178.695 176.094 0.054 0.000 1.057 185 V CA 2.104 64.485 62.300 0.134 0.000 1.032 185 V CB -0.986 30.921 31.823 0.139 0.000 0.645 185 V HN 0.574 nan 8.190 nan 0.000 0.447 186 H N -0.642 118.456 119.070 0.046 0.000 2.290 186 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 186 H C 2.423 177.761 175.328 0.018 0.000 1.087 186 H CA 2.352 58.431 56.048 0.052 0.000 1.291 186 H CB -0.220 29.591 29.762 0.082 0.000 1.369 186 H HN 0.370 nan 8.280 nan 0.000 0.492 187 M N -0.436 119.218 119.600 0.091 0.000 2.159 187 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 187 M C 2.495 178.771 176.300 -0.040 0.000 1.063 187 M CA 1.239 56.499 55.300 -0.067 0.000 1.110 187 M CB -0.070 32.343 32.600 -0.311 0.000 1.374 187 M HN 0.184 nan 8.290 nan 0.000 0.411 188 M N -0.175 119.393 119.600 -0.053 0.000 2.099 188 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 188 M C 2.551 178.800 176.300 -0.084 0.000 1.067 188 M CA 1.771 57.004 55.300 -0.112 0.000 1.124 188 M CB -1.184 31.292 32.600 -0.207 0.000 1.353 188 M HN 0.357 nan 8.290 nan 0.000 0.410 189 A N -0.061 122.730 122.820 -0.049 0.000 1.865 189 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 189 A C 2.101 179.684 177.584 -0.002 0.000 1.191 189 A CA 2.116 54.131 52.037 -0.035 0.000 0.623 189 A CB -1.037 17.939 19.000 -0.041 0.000 0.826 189 A HN 0.609 nan 8.150 nan 0.000 0.444 190 Q N -0.898 118.926 119.800 0.041 0.000 2.096 190 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 190 Q C 0.830 176.860 176.000 0.051 0.000 0.993 190 Q CA 1.343 57.187 55.803 0.068 0.000 0.862 190 Q CB -0.126 28.694 28.738 0.137 0.000 0.915 190 Q HN 0.643 nan 8.270 nan 0.000 0.416 194 L N -0.124 121.093 121.223 -0.010 0.000 2.540 194 L HA 0.488 4.828 4.340 -0.000 0.000 0.256 194 L C -0.215 176.651 176.870 -0.007 0.000 1.001 194 L CA -1.039 53.794 54.840 -0.011 0.000 0.843 194 L CB 2.361 44.407 42.059 -0.021 0.000 1.436 194 L HN -0.158 nan 8.230 nan 0.000 0.410 195 E N 1.373 121.572 120.200 -0.002 0.000 2.319 195 E HA 0.321 4.671 4.350 -0.000 0.000 0.268 195 E C -0.496 176.094 176.600 -0.017 0.000 1.050 195 E CA -0.467 55.931 56.400 -0.003 0.000 0.878 195 E CB 2.222 31.930 29.700 0.012 0.000 1.066 195 E HN 0.378 nan 8.360 nan 0.000 0.406 196 V N -0.328 119.552 119.914 -0.056 0.000 2.686 196 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 196 V C 0.643 176.739 176.094 0.003 0.000 1.055 196 V CA 0.250 62.500 62.300 -0.083 0.000 1.050 196 V CB 1.064 32.708 31.823 -0.298 0.000 0.984 196 V HN 0.699 nan 8.190 nan 0.000 0.482 197 G N 3.164 111.997 108.800 0.055 0.000 3.198 197 G HA2 0.339 4.299 3.960 -0.000 0.000 0.203 197 G HA3 0.339 4.299 3.960 -0.000 0.000 0.203 197 G C -0.398 174.577 174.900 0.125 0.000 1.950 197 G CA -0.206 44.951 45.100 0.095 0.000 0.798 197 G HN 0.720 nan 8.290 nan 0.000 0.720 198 D N -0.379 120.112 120.400 0.151 0.000 2.228 198 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 198 D C -1.554 174.909 176.300 0.271 0.000 0.995 198 D CA -0.219 53.884 54.000 0.172 0.000 0.903 198 D CB 2.551 43.405 40.800 0.090 0.000 1.205 198 D HN 0.055 nan 8.370 nan 0.000 0.459 199 F N 1.916 121.962 119.950 0.161 0.000 2.445 199 F HA 0.349 4.876 4.527 -0.000 0.000 0.348 199 F C -1.308 174.619 175.800 0.212 0.000 1.125 199 F CA -0.907 57.210 58.000 0.196 0.000 0.983 199 F CB 0.881 40.018 39.000 0.229 0.000 1.198 199 F HN -0.041 nan 8.300 nan 0.000 0.436 200 V N 6.621 126.340 119.914 -0.326 0.000 2.370 200 V HA 0.162 4.282 4.120 -0.000 0.000 0.279 200 V C -0.992 174.787 176.094 -0.525 0.000 1.029 200 V CA -0.631 61.447 62.300 -0.370 0.000 0.870 200 V CB 1.144 32.857 31.823 -0.185 0.000 0.984 200 V HN 0.828 nan 8.190 nan 0.000 0.451 201 W N 4.406 125.352 121.300 -0.590 0.000 2.376 201 W HA 0.642 5.302 4.660 -0.000 0.000 0.312 201 W C -0.138 176.238 176.519 -0.238 0.000 1.060 201 W CA -0.059 57.039 57.345 -0.411 0.000 1.221 201 W CB 1.640 30.950 29.460 -0.250 0.000 1.281 201 W HN 0.534 nan 8.180 nan 0.000 0.456 202 T N 4.630 118.698 114.554 -0.810 0.000 2.848 202 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 202 T C -0.137 173.738 174.700 -1.375 0.000 0.995 202 T CA -0.521 61.113 62.100 -0.777 0.000 0.970 202 T CB 1.415 70.004 68.868 -0.465 0.000 0.976 202 T HN 0.565 nan 8.240 nan 0.000 0.441 203 G N 0.596 108.717 108.800 -1.132 0.000 2.714 203 G HA2 0.715 4.675 3.960 -0.000 0.000 0.292 203 G HA3 0.715 4.675 3.960 -0.000 0.000 0.292 203 G C 0.227 174.745 174.900 -0.637 0.000 1.308 203 G CA -0.335 44.167 45.100 -0.997 0.000 0.964 203 G HN 0.840 nan 8.290 nan 0.000 0.484 204 G N -1.195 107.348 108.800 -0.428 0.000 2.583 204 G HA2 0.251 4.211 3.960 -0.000 0.000 0.214 204 G HA3 0.251 4.211 3.960 -0.000 0.000 0.214 204 G C -0.355 174.595 174.900 0.085 0.000 2.072 204 G CA 0.110 45.025 45.100 -0.308 0.000 0.745 204 G HN 0.536 nan 8.290 nan 0.000 0.762 205 D N 2.031 122.633 120.400 0.336 0.000 2.455 205 D HA 0.262 4.902 4.640 -0.000 0.000 0.234 205 D C -0.331 176.155 176.300 0.309 0.000 1.224 205 D CA 0.146 54.371 54.000 0.376 0.000 0.999 205 D CB -0.248 40.741 40.800 0.315 0.000 1.072 205 D HN -0.022 nan 8.370 nan 0.000 0.514 206 T N 5.135 119.818 114.554 0.215 0.000 2.744 206 T HA 0.289 4.639 4.350 -0.000 0.000 0.291 206 T C 0.114 174.861 174.700 0.078 0.000 0.957 206 T CA -0.589 61.570 62.100 0.099 0.000 1.002 206 T CB 0.808 69.739 68.868 0.105 0.000 0.919 206 T HN 0.419 nan 8.240 nan 0.000 0.468 207 H N 1.574 120.654 119.070 0.017 0.000 2.977 207 H HA 0.672 5.228 4.556 0.000 0.000 0.350 207 H C -1.699 173.592 175.328 -0.062 0.000 1.238 207 H CA -1.423 54.590 56.048 -0.058 0.000 1.124 207 H CB 1.153 30.829 29.762 -0.143 0.000 1.866 207 H HN 0.364 nan 8.280 nan 0.000 0.550 208 L N 1.743 122.999 121.223 0.055 0.000 2.362 208 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 208 L C -1.049 175.818 176.870 -0.006 0.000 0.998 208 L CA -0.979 53.902 54.840 0.068 0.000 0.820 208 L CB 1.721 43.809 42.059 0.047 0.000 1.270 208 L HN 0.482 nan 8.230 nan 0.000 0.415 209 Y N 0.697 121.054 120.300 0.095 0.000 2.309 209 Y HA -0.002 4.548 4.550 -0.000 0.000 0.327 209 Y C 1.714 177.559 175.900 -0.091 0.000 1.172 209 Y CA 0.234 58.296 58.100 -0.062 0.000 1.280 209 Y CB 1.605 39.890 38.460 -0.291 0.000 1.234 209 Y HN 0.727 nan 8.280 nan 0.000 0.512 210 S N 0.603 116.353 115.700 0.085 0.000 2.400 210 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 210 S C 1.077 175.690 174.600 0.022 0.000 1.025 210 S CA 1.431 59.653 58.200 0.037 0.000 0.993 210 S CB -0.433 62.787 63.200 0.033 0.000 0.808 210 S HN 0.822 nan 8.310 nan 0.000 0.478 211 N N 0.822 119.516 118.700 -0.010 0.000 2.410 211 N HA 0.010 4.750 4.740 -0.000 0.000 0.231 211 N C -0.006 175.570 175.510 0.110 0.000 1.172 211 N CA 0.057 53.109 53.050 0.002 0.000 0.849 211 N CB -0.396 38.077 38.487 -0.024 0.000 1.116 211 N HN 0.434 nan 8.380 nan 0.000 0.485 212 H N -0.730 118.301 119.070 -0.065 0.000 3.535 212 H HA 0.297 4.853 4.556 0.000 0.000 0.260 212 H C 1.565 176.724 175.328 -0.282 0.000 1.173 212 H CA -0.371 55.532 56.048 -0.243 0.000 1.168 212 H CB 0.535 30.180 29.762 -0.196 0.000 1.568 212 H HN 0.009 nan 8.280 nan 0.000 0.602 213 M N 0.598 120.173 119.600 -0.042 0.000 2.082 213 M HA -0.152 4.328 4.480 -0.000 0.000 0.258 213 M C 1.252 177.470 176.300 -0.138 0.000 1.069 213 M CA 1.545 56.768 55.300 -0.129 0.000 1.102 213 M CB -0.627 31.942 32.600 -0.052 0.000 1.336 213 M HN 0.153 nan 8.290 nan 0.000 0.404 214 D N -0.014 120.372 120.400 -0.023 0.000 2.104 214 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 214 D C 2.107 178.386 176.300 -0.036 0.000 0.994 214 D CA 1.192 55.217 54.000 0.041 0.000 0.830 214 D CB -0.306 40.513 40.800 0.031 0.000 0.959 214 D HN 0.347 nan 8.370 nan 0.000 0.452 215 Q N -0.308 119.389 119.800 -0.171 0.000 2.181 215 Q HA -0.069 4.271 4.340 -0.000 0.000 0.205 215 Q C 2.143 178.020 176.000 -0.206 0.000 0.980 215 Q CA 1.396 57.045 55.803 -0.257 0.000 0.862 215 Q CB -0.445 27.901 28.738 -0.653 0.000 0.905 215 Q HN 0.225 nan 8.270 nan 0.000 0.429 216 T N -0.762 113.638 114.554 -0.257 0.000 2.770 216 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 216 T C 1.270 175.926 174.700 -0.073 0.000 1.039 216 T CA 1.348 63.359 62.100 -0.147 0.000 1.142 216 T CB -0.353 68.388 68.868 -0.212 0.000 0.868 216 T HN 0.442 nan 8.240 nan 0.000 0.435 217 H N 0.230 119.283 119.070 -0.029 0.000 2.426 217 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 217 H C 2.118 177.443 175.328 -0.005 0.000 1.107 217 H CA 1.043 57.083 56.048 -0.014 0.000 1.298 217 H CB -0.105 29.648 29.762 -0.015 0.000 1.377 217 H HN 0.082 nan 8.280 nan 0.000 0.519 218 L N 0.658 121.948 121.223 0.110 0.000 2.056 218 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 218 L C 2.339 179.243 176.870 0.057 0.000 1.078 218 L CA 1.626 56.510 54.840 0.073 0.000 0.749 218 L CB -0.505 41.588 42.059 0.056 0.000 0.901 218 L HN 0.231 nan 8.230 nan 0.000 0.433 219 Q N -0.800 119.041 119.800 0.069 0.000 2.119 219 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 219 Q C 2.222 178.240 176.000 0.031 0.000 0.972 219 Q CA 1.524 57.365 55.803 0.062 0.000 0.847 219 Q CB -0.172 28.657 28.738 0.153 0.000 0.903 219 Q HN 0.571 nan 8.270 nan 0.000 0.433 220 L N 0.541 121.791 121.223 0.045 0.000 2.353 220 L HA -0.125 4.215 4.340 -0.000 0.000 0.220 220 L C 2.067 178.952 176.870 0.025 0.000 1.133 220 L CA 1.137 55.996 54.840 0.032 0.000 0.798 220 L CB -0.224 41.861 42.059 0.042 0.000 0.922 220 L HN 0.297 nan 8.230 nan 0.000 0.445 221 S N -1.486 114.229 115.700 0.025 0.000 2.556 221 S HA 0.143 4.613 4.470 -0.000 0.000 0.216 221 S C 0.748 175.350 174.600 0.004 0.000 0.970 221 S CA -0.539 57.674 58.200 0.021 0.000 0.912 221 S CB 0.111 63.330 63.200 0.032 0.000 0.790 221 S HN 0.271 nan 8.310 nan 0.000 0.504 222 R N 1.179 121.648 120.500 -0.052 0.000 2.532 222 R HA 0.492 4.832 4.340 -0.000 0.000 0.295 222 R C -1.000 175.228 176.300 -0.120 0.000 0.968 222 R CA -0.654 55.369 56.100 -0.129 0.000 0.916 222 R CB 0.995 31.008 30.300 -0.478 0.000 1.124 222 R HN 0.164 nan 8.270 nan 0.000 0.463 223 E N 4.156 124.361 120.200 0.009 0.000 2.290 223 E HA 0.132 4.482 4.350 -0.000 0.000 0.277 223 E C -2.061 174.588 176.600 0.083 0.000 1.035 223 E CA -1.751 54.683 56.400 0.057 0.000 0.873 223 E CB 0.686 30.445 29.700 0.099 0.000 1.029 223 E HN 0.222 nan 8.360 nan 0.000 0.419 224 P HA 0.100 nan 4.420 nan 0.000 0.271 224 P C -0.816 176.544 177.300 0.101 0.000 1.216 224 P CA 0.053 63.196 63.100 0.072 0.000 0.776 224 P CB 0.904 32.643 31.700 0.065 0.000 0.881 225 R N 2.110 122.676 120.500 0.111 0.000 2.902 225 R HA 0.536 4.876 4.340 -0.000 0.000 0.258 225 R C -2.009 174.341 176.300 0.084 0.000 1.071 225 R CA -2.148 54.006 56.100 0.090 0.000 1.024 225 R CB 0.234 30.582 30.300 0.079 0.000 1.184 225 R HN 0.426 nan 8.270 nan 0.000 0.492 226 P HA -0.069 nan 4.420 nan 0.000 0.263 226 P C -0.501 176.859 177.300 0.099 0.000 1.175 226 P CA 0.500 63.645 63.100 0.076 0.000 0.761 226 P CB 0.488 32.225 31.700 0.061 0.000 0.794 227 L N 5.026 126.310 121.223 0.101 0.000 2.439 227 L HA 0.236 4.576 4.340 -0.000 0.000 0.269 227 L C -0.970 175.975 176.870 0.125 0.000 1.179 227 L CA -1.742 53.168 54.840 0.117 0.000 0.828 227 L CB -0.084 42.033 42.059 0.096 0.000 1.106 227 L HN 0.377 nan 8.230 nan 0.000 0.467 228 P HA 0.174 nan 4.420 nan 0.000 0.318 228 P C -1.360 175.990 177.300 0.084 0.000 1.309 228 P CA -0.520 62.649 63.100 0.115 0.000 0.736 228 P CB 0.837 32.608 31.700 0.118 0.000 1.440 229 K N -0.262 120.151 120.400 0.021 0.000 2.507 229 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 229 K C -1.158 175.365 176.600 -0.130 0.000 0.943 229 K CA -0.897 55.386 56.287 -0.005 0.000 0.794 229 K CB 1.276 33.785 32.500 0.016 0.000 1.188 229 K HN 0.247 nan 8.250 nan 0.000 0.428 230 L N 5.239 126.331 121.223 -0.218 0.000 2.380 230 L HA 0.387 4.727 4.340 -0.000 0.000 0.273 230 L C -1.018 175.726 176.870 -0.209 0.000 1.138 230 L CA 0.102 54.702 54.840 -0.400 0.000 0.832 230 L CB 0.594 42.233 42.059 -0.700 0.000 1.124 230 L HN 0.534 nan 8.230 nan 0.000 0.454 231 I N 6.754 127.215 120.570 -0.182 0.000 2.466 231 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 231 I C -0.389 175.662 176.117 -0.111 0.000 1.026 231 I CA -0.358 60.877 61.300 -0.108 0.000 1.078 231 I CB 1.662 39.608 38.000 -0.090 0.000 1.249 231 I HN 0.534 nan 8.210 nan 0.000 0.429 232 I N 6.539 127.054 120.570 -0.092 0.000 2.330 232 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 232 I C 1.230 177.261 176.117 -0.142 0.000 1.025 232 I CA -0.617 60.594 61.300 -0.149 0.000 1.197 232 I CB 1.170 39.133 38.000 -0.061 0.000 1.358 232 I HN 0.399 nan 8.210 nan 0.000 0.467 233 K N 4.759 125.047 120.400 -0.186 0.000 2.365 233 K HA 0.059 4.379 4.320 -0.000 0.000 0.199 233 K C 0.761 177.281 176.600 -0.133 0.000 1.045 233 K CA 0.723 56.927 56.287 -0.138 0.000 0.962 233 K CB 0.010 32.431 32.500 -0.132 0.000 0.759 233 K HN 0.533 nan 8.250 nan 0.000 0.469 234 R N -0.087 120.309 120.500 -0.173 0.000 2.855 234 R HA 0.258 4.598 4.340 -0.000 0.000 0.266 234 R C -1.055 175.142 176.300 -0.171 0.000 1.034 234 R CA -0.630 55.371 56.100 -0.164 0.000 0.944 234 R CB 1.427 31.613 30.300 -0.191 0.000 1.219 234 R HN -0.293 nan 8.270 nan 0.000 0.474 235 K N 2.983 123.283 120.400 -0.167 0.000 2.592 235 K HA 0.346 4.666 4.320 -0.000 0.000 0.212 235 K C -2.518 173.943 176.600 -0.233 0.000 1.013 235 K CA -1.753 54.439 56.287 -0.159 0.000 1.034 235 K CB 1.545 33.998 32.500 -0.079 0.000 1.292 235 K HN 0.437 nan 8.250 nan 0.000 0.521 236 P HA -0.002 nan 4.420 nan 0.000 0.267 236 P C 0.716 177.884 177.300 -0.219 0.000 1.201 236 P CA 0.384 63.224 63.100 -0.434 0.000 0.775 236 P CB 0.715 31.874 31.700 -0.903 0.000 0.854 237 E N 0.170 120.291 120.200 -0.133 0.000 2.409 237 E HA 0.065 4.415 4.350 -0.000 0.000 0.198 237 E C 0.799 177.385 176.600 -0.023 0.000 1.024 237 E CA 1.200 57.565 56.400 -0.058 0.000 0.861 237 E CB -0.376 29.307 29.700 -0.029 0.000 0.788 237 E HN 0.618 nan 8.360 nan 0.000 0.521 238 S N -2.754 112.930 115.700 -0.027 0.000 2.643 238 S HA 0.368 4.838 4.470 -0.000 0.000 0.266 238 S C 0.303 174.930 174.600 0.046 0.000 1.130 238 S CA -0.034 58.177 58.200 0.018 0.000 0.817 238 S CB 0.267 63.516 63.200 0.080 0.000 1.107 238 S HN 0.435 nan 8.310 nan 0.000 0.471 239 I N 0.326 120.861 120.570 -0.057 0.000 2.916 239 I HA 0.258 4.428 4.170 -0.000 0.000 0.267 239 I C 0.468 176.510 176.117 -0.124 0.000 1.263 239 I CA 0.894 62.144 61.300 -0.084 0.000 1.471 239 I CB -0.623 37.147 38.000 -0.384 0.000 1.089 239 I HN 0.605 nan 8.210 nan 0.000 0.468 240 F N -0.417 119.655 119.950 0.204 0.000 2.664 240 F HA 0.231 4.758 4.527 -0.000 0.000 0.303 240 F C 1.116 177.005 175.800 0.148 0.000 1.092 240 F CA -0.167 57.935 58.000 0.170 0.000 1.305 240 F CB -0.159 38.908 39.000 0.112 0.000 1.054 240 F HN 0.050 nan 8.300 nan 0.000 0.565 241 D N -0.991 119.557 120.400 0.247 0.000 2.593 241 D HA 0.053 4.693 4.640 -0.000 0.000 0.241 241 D C -0.300 176.004 176.300 0.008 0.000 1.257 241 D CA 0.092 54.156 54.000 0.106 0.000 0.828 241 D CB 0.062 40.869 40.800 0.011 0.000 1.049 241 D HN 0.121 nan 8.370 nan 0.000 0.490 242 Y N 1.047 121.413 120.300 0.109 0.000 2.304 242 Y HA 0.337 4.887 4.550 0.000 0.000 0.327 242 Y C 1.143 177.130 175.900 0.144 0.000 1.209 242 Y CA -0.124 58.040 58.100 0.107 0.000 1.299 242 Y CB 0.962 39.541 38.460 0.199 0.000 1.249 242 Y HN -0.368 nan 8.280 nan 0.000 0.519 243 R N 1.652 122.294 120.500 0.236 0.000 2.803 243 R HA 0.248 4.588 4.340 -0.000 0.000 0.276 243 R C 0.362 176.838 176.300 0.294 0.000 0.978 243 R CA -0.835 55.409 56.100 0.240 0.000 0.939 243 R CB 1.116 31.499 30.300 0.139 0.000 1.179 243 R HN 0.679 nan 8.270 nan 0.000 0.472 244 F N 3.081 123.145 119.950 0.190 0.000 2.048 244 F HA -0.329 4.198 4.527 -0.000 0.000 0.296 244 F C 2.280 178.166 175.800 0.144 0.000 1.109 244 F CA 2.455 60.533 58.000 0.130 0.000 1.214 244 F CB 0.144 39.160 39.000 0.028 0.000 0.963 244 F HN 0.652 nan 8.300 nan 0.000 0.491 245 E N -0.322 120.001 120.200 0.205 0.000 2.510 245 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 245 E C 1.012 177.552 176.600 -0.100 0.000 1.072 245 E CA 1.158 57.593 56.400 0.060 0.000 0.883 245 E CB -0.885 28.881 29.700 0.110 0.000 0.818 245 E HN 0.525 nan 8.360 nan 0.000 0.548 246 D N 0.034 120.300 120.400 -0.224 0.000 2.347 246 D HA 0.041 4.681 4.640 -0.000 0.000 0.215 246 D C -0.260 175.585 176.300 -0.758 0.000 0.976 246 D CA 0.457 54.148 54.000 -0.515 0.000 0.884 246 D CB -0.007 40.381 40.800 -0.686 0.000 0.915 246 D HN 0.170 nan 8.370 nan 0.000 0.526 247 F N 0.251 120.085 119.950 -0.193 0.000 2.507 247 F HA 0.513 5.040 4.527 0.000 0.000 0.327 247 F C 0.352 175.993 175.800 -0.264 0.000 1.068 247 F CA -0.991 56.856 58.000 -0.255 0.000 0.965 247 F CB 1.782 40.573 39.000 -0.349 0.000 1.192 247 F HN -0.414 nan 8.300 nan 0.000 0.476 248 E N 1.718 121.867 120.200 -0.086 0.000 2.388 248 E HA 0.444 4.794 4.350 -0.000 0.000 0.289 248 E C -1.726 174.774 176.600 -0.167 0.000 0.944 248 E CA -0.385 55.943 56.400 -0.121 0.000 0.792 248 E CB 1.241 30.887 29.700 -0.091 0.000 1.239 248 E HN 0.364 nan 8.360 nan 0.000 0.412 249 I N 2.967 123.432 120.570 -0.174 0.000 2.499 249 I HA 0.417 4.587 4.170 -0.000 0.000 0.296 249 I C 0.094 176.162 176.117 -0.081 0.000 0.992 249 I CA -0.333 60.854 61.300 -0.189 0.000 1.297 249 I CB 1.315 39.175 38.000 -0.232 0.000 1.410 249 I HN 0.582 nan 8.210 nan 0.000 0.507 250 E N 2.407 122.574 120.200 -0.054 0.000 2.292 250 E HA 0.476 4.826 4.350 -0.000 0.000 0.272 250 E C 0.125 176.749 176.600 0.039 0.000 0.881 250 E CA -0.574 55.825 56.400 -0.002 0.000 0.754 250 E CB 2.201 31.893 29.700 -0.014 0.000 1.201 250 E HN 0.840 nan 8.360 nan 0.000 0.425 251 G N 1.863 110.697 108.800 0.055 0.000 2.143 251 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 251 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 251 G C -0.419 174.553 174.900 0.121 0.000 0.991 251 G CA 0.306 45.446 45.100 0.066 0.000 0.689 251 G HN 0.496 nan 8.290 nan 0.000 0.522 252 Y N 1.422 121.711 120.300 -0.018 0.000 2.359 252 Y HA 0.509 5.059 4.550 -0.000 0.000 0.334 252 Y C 0.071 175.959 175.900 -0.020 0.000 1.058 252 Y CA -1.114 56.975 58.100 -0.019 0.000 1.244 252 Y CB 1.361 39.800 38.460 -0.035 0.000 1.187 252 Y HN 0.188 nan 8.280 nan 0.000 0.510 253 D N 8.574 128.751 120.400 -0.371 0.000 2.714 253 D HA 0.279 4.919 4.640 -0.000 0.000 0.264 253 D C -3.066 172.984 176.300 -0.417 0.000 1.231 253 D CA -1.538 52.239 54.000 -0.371 0.000 0.802 253 D CB 0.718 41.423 40.800 -0.158 0.000 1.319 253 D HN 0.275 nan 8.370 nan 0.000 0.528 254 P HA 0.153 nan 4.420 nan 0.000 0.274 254 P C 0.080 177.297 177.300 -0.138 0.000 1.256 254 P CA -0.261 62.627 63.100 -0.354 0.000 0.795 254 P CB 1.254 32.672 31.700 -0.470 0.000 1.038 255 H N -0.365 118.632 119.070 -0.121 0.000 2.344 255 H HA 0.252 4.808 4.556 0.000 0.000 0.333 255 H C -1.800 173.492 175.328 -0.061 0.000 1.607 255 H CA -1.270 54.738 56.048 -0.066 0.000 1.455 255 H CB -0.382 29.365 29.762 -0.024 0.000 1.716 255 H HN 0.304 nan 8.280 nan 0.000 0.646 256 P HA 0.060 nan 4.420 nan 0.000 0.275 256 P C -0.157 177.180 177.300 0.062 0.000 1.228 256 P CA -0.186 62.948 63.100 0.057 0.000 0.786 256 P CB 0.451 32.182 31.700 0.053 0.000 0.927 257 G N 2.035 110.863 108.800 0.047 0.000 2.554 257 G HA2 0.385 4.345 3.960 -0.000 0.000 0.238 257 G HA3 0.385 4.345 3.960 -0.000 0.000 0.238 257 G C -0.575 174.370 174.900 0.075 0.000 1.259 257 G CA -0.226 44.907 45.100 0.054 0.000 0.843 257 G HN 0.413 nan 8.290 nan 0.000 0.582 258 I N 0.617 121.244 120.570 0.095 0.000 2.582 258 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 258 I C 0.069 176.283 176.117 0.162 0.000 1.066 258 I CA -0.869 60.514 61.300 0.138 0.000 1.053 258 I CB 2.472 40.601 38.000 0.215 0.000 1.241 258 I HN 0.335 nan 8.210 nan 0.000 0.421 259 K N 3.464 123.945 120.400 0.135 0.000 2.126 259 K HA 0.708 5.028 4.320 -0.000 0.000 0.257 259 K C -0.353 176.354 176.600 0.179 0.000 1.007 259 K CA -0.580 55.786 56.287 0.131 0.000 0.928 259 K CB 1.553 34.105 32.500 0.087 0.000 1.013 259 K HN 0.707 nan 8.250 nan 0.000 0.473 260 A N 3.745 126.671 122.820 0.176 0.000 2.483 260 A HA 0.326 4.646 4.320 -0.000 0.000 0.308 260 A C -2.344 175.363 177.584 0.204 0.000 1.291 260 A CA -1.371 50.784 52.037 0.197 0.000 0.774 260 A CB 0.250 19.396 19.000 0.244 0.000 1.134 260 A HN 0.434 nan 8.150 nan 0.000 0.471 261 P HA 0.455 nan 4.420 nan 0.000 0.280 261 P C -0.234 177.147 177.300 0.136 0.000 1.244 261 P CA -0.064 63.120 63.100 0.139 0.000 0.784 261 P CB 1.576 33.332 31.700 0.094 0.000 0.913 262 V N -0.248 119.692 119.914 0.043 0.000 2.815 262 V HA 0.903 5.023 4.120 -0.000 0.000 0.314 262 V C -0.170 175.881 176.094 -0.072 0.000 1.064 262 V CA -1.237 61.035 62.300 -0.047 0.000 0.952 262 V CB 1.392 33.185 31.823 -0.050 0.000 1.020 262 V HN 0.746 nan 8.190 nan 0.000 0.439 263 A N 4.075 126.823 122.820 -0.120 0.000 2.264 263 A HA 0.951 5.271 4.320 -0.000 0.000 0.304 263 A C -0.093 177.442 177.584 -0.082 0.000 1.100 263 A CA -0.420 51.565 52.037 -0.087 0.000 0.839 263 A CB 0.742 19.691 19.000 -0.086 0.000 1.121 263 A HN 1.683 nan 8.150 nan 0.000 0.496 264 I N 0.000 120.533 120.570 -0.062 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 264 I CB 0.000 37.959 38.000 -0.067 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494