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 1ffl_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 QLYQQSCDVF 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 0.000 176.638 176.600 0.063 0.000 0.988 2 K CA 0.000 56.328 56.287 0.068 0.000 0.838 2 K CB 0.000 32.525 32.500 0.042 0.000 1.064 3 Q N 0.198 120.031 119.800 0.054 0.000 2.112 3 Q HA -0.194 4.136 4.340 -0.017 0.000 0.206 3 Q C 1.672 177.733 176.000 0.102 0.000 0.987 3 Q CA 2.345 58.150 55.803 0.003 0.000 0.858 3 Q CB -0.411 28.186 28.738 -0.236 0.000 0.905 3 Q HN 0.402 nan 8.270 nan 0.000 0.420 4 Y N 0.763 121.097 120.300 0.057 0.000 2.133 4 Y HA -0.155 4.383 4.550 -0.019 0.000 0.287 4 Y C 1.698 177.570 175.900 -0.046 0.000 1.134 4 Y CA 1.371 59.471 58.100 0.000 0.000 1.133 4 Y CB -0.272 38.182 38.460 -0.011 0.000 0.987 4 Y HN 0.036 nan 8.280 nan 0.000 0.502 5 L N -0.100 121.079 121.223 -0.074 0.000 2.127 5 L HA -0.224 4.106 4.340 -0.017 0.000 0.211 5 L C 2.385 179.162 176.870 -0.155 0.000 1.089 5 L CA 1.745 56.489 54.840 -0.159 0.000 0.757 5 L CB -0.572 41.465 42.059 -0.038 0.000 0.899 5 L HN 0.259 nan 8.230 nan 0.000 0.434 6 E N 0.145 120.290 120.200 -0.091 0.000 2.110 6 E HA -0.216 4.124 4.350 -0.017 0.000 0.193 6 E C 2.279 178.807 176.600 -0.120 0.000 0.988 6 E CA 0.790 57.150 56.400 -0.067 0.000 0.804 6 E CB 0.048 29.739 29.700 -0.014 0.000 0.745 6 E HN 0.382 nan 8.360 nan 0.000 0.458 7 L N 0.171 121.280 121.223 -0.189 0.000 1.988 7 L HA -0.184 4.146 4.340 -0.017 0.000 0.207 7 L C 2.482 179.163 176.870 -0.316 0.000 1.071 7 L CA 1.365 56.010 54.840 -0.325 0.000 0.744 7 L CB -0.272 41.569 42.059 -0.363 0.000 0.893 7 L HN 0.325 nan 8.230 nan 0.000 0.433 8 M N -0.209 119.159 119.600 -0.386 0.000 2.113 8 M HA -0.363 4.107 4.480 -0.017 0.000 0.255 8 M C 2.209 178.389 176.300 -0.199 0.000 1.073 8 M CA 2.518 57.624 55.300 -0.324 0.000 1.091 8 M CB -0.201 32.165 32.600 -0.390 0.000 1.309 8 M HN 0.257 nan 8.290 nan 0.000 0.407 9 Q N 0.427 120.128 119.800 -0.165 0.000 2.020 9 Q HA -0.231 4.099 4.340 -0.017 0.000 0.202 9 Q C 1.968 177.915 176.000 -0.089 0.000 0.982 9 Q CA 2.442 58.184 55.803 -0.102 0.000 0.838 9 Q CB -0.401 28.295 28.738 -0.069 0.000 0.899 9 Q HN 0.569 nan 8.270 nan 0.000 0.423 10 K N -0.811 119.527 120.400 -0.104 0.000 2.074 10 K HA -0.172 4.138 4.320 -0.017 0.000 0.209 10 K C 1.833 178.383 176.600 -0.082 0.000 1.048 10 K CA 1.719 57.953 56.287 -0.087 0.000 0.926 10 K CB -0.182 32.246 32.500 -0.120 0.000 0.713 10 K HN 0.186 nan 8.250 nan 0.000 0.444 11 V N 1.618 121.464 119.914 -0.113 0.000 2.343 11 V HA -0.257 3.853 4.120 -0.017 0.000 0.247 11 V C 2.333 178.398 176.094 -0.048 0.000 1.051 11 V CA 1.618 63.871 62.300 -0.078 0.000 1.036 11 V CB -0.355 31.414 31.823 -0.090 0.000 0.654 11 V HN 0.325 nan 8.190 nan 0.000 0.451 12 L N -0.340 120.848 121.223 -0.060 0.000 1.994 12 L HA -0.168 4.162 4.340 -0.017 0.000 0.208 12 L C 2.455 179.319 176.870 -0.010 0.000 1.071 12 L CA 1.722 56.540 54.840 -0.038 0.000 0.745 12 L CB -0.757 41.268 42.059 -0.056 0.000 0.892 12 L HN 0.327 nan 8.230 nan 0.000 0.431 13 D N 0.069 120.461 120.400 -0.013 0.000 2.084 13 D HA -0.175 4.455 4.640 -0.017 0.000 0.194 13 D C 1.998 178.299 176.300 0.002 0.000 0.990 13 D CA 1.469 55.469 54.000 -0.000 0.000 0.826 13 D CB -0.050 40.748 40.800 -0.003 0.000 0.971 13 D HN 0.421 nan 8.370 nan 0.000 0.453 14 E N 0.172 120.369 120.200 -0.004 0.000 2.452 14 E HA 0.203 4.543 4.350 -0.017 0.000 0.197 14 E C 1.083 177.689 176.600 0.010 0.000 1.022 14 E CA -0.153 56.251 56.400 0.006 0.000 0.890 14 E CB 0.457 30.162 29.700 0.009 0.000 0.918 14 E HN 0.054 nan 8.360 nan 0.000 0.496 15 G N 1.630 110.433 108.800 0.004 0.000 2.321 15 G HA2 0.031 3.981 3.960 -0.017 0.000 0.237 15 G HA3 0.031 3.981 3.960 -0.017 0.000 0.237 15 G C -0.112 174.795 174.900 0.013 0.000 1.282 15 G CA 0.116 45.222 45.100 0.011 0.000 0.886 15 G HN 0.002 nan 8.290 nan 0.000 0.528 16 T N 1.340 115.903 114.554 0.015 0.000 2.902 16 T HA 0.349 4.689 4.350 -0.017 0.000 0.283 16 T C 0.342 175.042 174.700 -0.000 0.000 1.009 16 T CA -0.581 61.524 62.100 0.008 0.000 1.051 16 T CB 0.844 69.717 68.868 0.008 0.000 0.999 16 T HN 0.540 nan 8.240 nan 0.000 0.474 17 Q N 2.970 122.769 119.800 -0.003 0.000 2.271 17 Q HA 0.272 4.602 4.340 -0.017 0.000 0.273 17 Q C -0.473 175.516 176.000 -0.019 0.000 1.051 17 Q CA 0.343 56.141 55.803 -0.009 0.000 0.901 17 Q CB 0.664 29.400 28.738 -0.003 0.000 1.174 17 Q HN 0.454 nan 8.270 nan 0.000 0.385 18 K N 2.280 122.660 120.400 -0.033 0.000 2.469 18 K HA 0.380 4.690 4.320 -0.017 0.000 0.254 18 K C -1.275 175.290 176.600 -0.059 0.000 0.939 18 K CA -0.705 55.553 56.287 -0.048 0.000 0.812 18 K CB 1.404 33.865 32.500 -0.064 0.000 1.301 18 K HN 0.396 nan 8.250 nan 0.000 0.433 19 N N 1.266 119.939 118.700 -0.045 0.000 2.466 19 N HA 0.222 4.952 4.740 -0.017 0.000 0.294 19 N C -1.313 174.174 175.510 -0.038 0.000 1.129 19 N CA -0.469 52.565 53.050 -0.027 0.000 0.931 19 N CB 1.116 39.600 38.487 -0.004 0.000 1.193 19 N HN 0.631 nan 8.380 nan 0.000 0.500 20 D N -0.862 119.538 120.400 -0.001 0.000 2.569 20 D HA 0.199 4.829 4.640 -0.017 0.000 0.266 20 D C 0.646 176.977 176.300 0.053 0.000 1.164 20 D CA -0.480 53.529 54.000 0.015 0.000 1.071 20 D CB 0.963 41.807 40.800 0.074 0.000 1.183 20 D HN 0.607 nan 8.370 nan 0.000 0.613 21 R N -1.157 119.386 120.500 0.072 0.000 2.200 21 R HA -0.123 4.206 4.340 -0.017 0.000 0.234 21 R C 1.660 178.004 176.300 0.073 0.000 1.127 21 R CA 1.969 58.113 56.100 0.074 0.000 0.989 21 R CB -1.160 29.198 30.300 0.096 0.000 0.869 21 R HN 0.563 nan 8.270 nan 0.000 0.459 22 T N -4.181 110.424 114.554 0.085 0.000 3.081 22 T HA 0.306 4.646 4.350 -0.017 0.000 0.255 22 T C 1.528 176.253 174.700 0.043 0.000 1.113 22 T CA 0.346 62.482 62.100 0.059 0.000 1.082 22 T CB 0.629 69.525 68.868 0.048 0.000 0.939 22 T HN 0.512 nan 8.240 nan 0.000 0.506 23 G N 0.710 109.541 108.800 0.051 0.000 2.213 23 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.226 23 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.226 23 G C 0.220 175.148 174.900 0.045 0.000 0.992 23 G CA -0.039 45.083 45.100 0.037 0.000 0.632 23 G HN 0.700 nan 8.290 nan 0.000 0.511 24 T N 1.771 116.368 114.554 0.072 0.000 2.884 24 T HA 0.529 4.869 4.350 -0.017 0.000 0.298 24 T C 0.993 175.769 174.700 0.127 0.000 0.998 24 T CA 0.462 62.621 62.100 0.097 0.000 1.124 24 T CB 1.569 70.500 68.868 0.106 0.000 0.931 24 T HN 1.018 nan 8.240 nan 0.000 0.531 25 G N 2.003 110.855 108.800 0.085 0.000 2.503 25 G HA2 0.524 4.474 3.960 -0.017 0.000 0.257 25 G HA3 0.524 4.474 3.960 -0.017 0.000 0.257 25 G C 0.053 174.969 174.900 0.027 0.000 1.214 25 G CA -0.527 44.598 45.100 0.042 0.000 0.839 25 G HN 0.850 nan 8.290 nan 0.000 0.559 26 T N -1.443 113.072 114.554 -0.064 0.000 2.906 26 T HA 0.596 4.936 4.350 -0.017 0.000 0.295 26 T C -1.027 173.632 174.700 -0.068 0.000 1.075 26 T CA -0.900 61.115 62.100 -0.141 0.000 1.005 26 T CB 1.855 70.503 68.868 -0.368 0.000 1.136 26 T HN 0.260 nan 8.240 nan 0.000 0.498 27 L N 2.800 124.001 121.223 -0.037 0.000 2.272 27 L HA 0.738 5.068 4.340 -0.017 0.000 0.289 27 L C 0.164 177.046 176.870 0.020 0.000 1.032 27 L CA 0.223 55.059 54.840 -0.006 0.000 0.810 27 L CB 1.188 43.247 42.059 0.000 0.000 1.205 27 L HN 1.066 nan 8.230 nan 0.000 0.422 28 S N 5.567 121.283 115.700 0.026 0.000 2.569 28 S HA 0.880 5.340 4.470 -0.017 0.000 0.280 28 S C -0.698 173.947 174.600 0.075 0.000 1.111 28 S CA -0.738 57.505 58.200 0.071 0.000 0.887 28 S CB 1.477 64.718 63.200 0.068 0.000 1.095 28 S HN 0.519 nan 8.310 nan 0.000 0.476 29 I N -0.219 120.415 120.570 0.107 0.000 2.892 29 I HA 0.814 4.974 4.170 -0.017 0.000 0.306 29 I C -1.685 174.561 176.117 0.215 0.000 1.078 29 I CA -1.198 60.174 61.300 0.120 0.000 1.032 29 I CB 1.988 40.025 38.000 0.062 0.000 1.229 29 I HN 0.636 nan 8.210 nan 0.000 0.435 30 F N 3.084 123.055 119.950 0.034 0.000 2.477 30 F HA 0.769 5.286 4.527 -0.017 0.000 0.335 30 F C 0.282 176.100 175.800 0.029 0.000 1.130 30 F CA -0.151 57.867 58.000 0.030 0.000 0.948 30 F CB 1.335 40.346 39.000 0.019 0.000 1.154 30 F HN 0.969 nan 8.300 nan 0.000 0.439 31 G N 4.109 112.570 108.800 -0.567 0.000 3.439 31 G HA2 0.122 4.072 3.960 -0.017 0.000 0.684 31 G HA3 0.122 4.072 3.960 -0.017 0.000 0.684 31 G C -1.695 173.135 174.900 -0.117 0.000 1.005 31 G CA -0.265 44.554 45.100 -0.469 0.000 0.837 31 G HN 1.349 nan 8.290 nan 0.000 0.470 32 H N 0.662 119.589 119.070 -0.238 0.000 3.064 32 H HA 0.758 5.303 4.556 -0.017 0.000 0.352 32 H C -0.832 174.430 175.328 -0.109 0.000 1.260 32 H CA -0.222 55.777 56.048 -0.081 0.000 1.160 32 H CB 1.993 31.808 29.762 0.087 0.000 1.879 32 H HN 0.810 nan 8.280 nan 0.000 0.544 33 Q N 5.002 124.416 119.800 -0.643 0.000 2.263 33 Q HA 0.456 4.786 4.340 -0.017 0.000 0.262 33 Q C -1.680 174.106 176.000 -0.356 0.000 0.984 33 Q CA -0.914 54.669 55.803 -0.367 0.000 0.813 33 Q CB 1.443 29.995 28.738 -0.310 0.000 1.299 33 Q HN 0.726 nan 8.270 nan 0.000 0.428 34 M N 1.740 121.292 119.600 -0.080 0.000 2.530 34 M HA 0.659 5.129 4.480 -0.017 0.000 0.307 34 M C -1.307 174.845 176.300 -0.247 0.000 1.161 34 M CA -0.986 54.211 55.300 -0.171 0.000 0.903 34 M CB 2.662 35.205 32.600 -0.095 0.000 1.711 34 M HN 0.552 nan 8.290 nan 0.000 0.451 35 R N 1.693 121.962 120.500 -0.385 0.000 2.604 35 R HA 0.763 5.093 4.340 -0.017 0.000 0.287 35 R C -2.115 173.880 176.300 -0.509 0.000 0.970 35 R CA -0.414 55.500 56.100 -0.310 0.000 0.946 35 R CB 1.500 31.685 30.300 -0.192 0.000 1.127 35 R HN 0.784 nan 8.270 nan 0.000 0.473 36 F N 2.418 122.384 119.950 0.027 0.000 2.612 36 F HA 0.259 4.775 4.527 -0.019 0.000 0.332 36 F C 0.043 175.891 175.800 0.080 0.000 1.167 36 F CA -0.929 57.115 58.000 0.074 0.000 0.970 36 F CB 1.583 40.673 39.000 0.150 0.000 1.234 36 F HN 0.408 nan 8.300 nan 0.000 0.453 37 N N 4.287 123.103 118.700 0.194 0.000 2.420 37 N HA 0.125 4.855 4.740 -0.017 0.000 0.262 37 N C 0.828 176.442 175.510 0.174 0.000 1.144 37 N CA 0.237 53.374 53.050 0.145 0.000 0.952 37 N CB 0.888 39.431 38.487 0.092 0.000 1.081 37 N HN 0.782 nan 8.380 nan 0.000 0.480 38 L N 2.735 124.056 121.223 0.164 0.000 2.465 38 L HA -0.095 4.235 4.340 -0.017 0.000 0.224 38 L C 1.855 178.816 176.870 0.151 0.000 1.145 38 L CA 0.621 55.557 54.840 0.160 0.000 0.834 38 L CB -0.031 42.093 42.059 0.108 0.000 0.944 38 L HN 0.569 nan 8.230 nan 0.000 0.451 39 Q N -0.235 119.635 119.800 0.116 0.000 2.311 39 Q HA -0.136 4.193 4.340 -0.017 0.000 0.203 39 Q C 1.262 177.327 176.000 0.109 0.000 0.954 39 Q CA 0.860 56.726 55.803 0.105 0.000 0.885 39 Q CB 0.224 29.009 28.738 0.078 0.000 0.963 39 Q HN 0.328 nan 8.270 nan 0.000 0.471 40 D N -0.495 119.973 120.400 0.114 0.000 2.363 40 D HA 0.154 4.784 4.640 -0.017 0.000 0.226 40 D C 0.382 176.753 176.300 0.119 0.000 1.020 40 D CA 1.049 55.114 54.000 0.107 0.000 0.892 40 D CB 0.405 41.268 40.800 0.106 0.000 0.900 40 D HN 0.298 nan 8.370 nan 0.000 0.531 41 G N 0.126 109.013 108.800 0.145 0.000 2.392 41 G HA2 -0.096 3.854 3.960 -0.017 0.000 0.677 41 G HA3 -0.096 3.854 3.960 -0.017 0.000 0.677 41 G C -1.270 173.736 174.900 0.177 0.000 1.334 41 G CA -1.148 44.046 45.100 0.158 0.000 0.961 41 G HN 0.023 nan 8.290 nan 0.000 0.616 42 F N 3.143 123.089 119.950 -0.008 0.000 2.506 42 F HA 0.501 5.017 4.527 -0.019 0.000 0.371 42 F C -1.080 174.643 175.800 -0.129 0.000 1.078 42 F CA -1.866 56.080 58.000 -0.090 0.000 1.195 42 F CB 1.194 40.079 39.000 -0.191 0.000 1.099 42 F HN 0.197 nan 8.300 nan 0.000 0.548 43 P HA 0.032 nan 4.420 nan 0.000 0.235 43 P C -0.813 176.109 177.300 -0.630 0.000 1.765 43 P CA 0.042 62.791 63.100 -0.585 0.000 1.034 43 P CB 0.091 31.269 31.700 -0.870 0.000 1.984 44 L N 3.851 124.854 121.223 -0.367 0.000 2.276 44 L HA 0.206 4.536 4.340 -0.017 0.000 0.286 44 L C -0.088 176.682 176.870 -0.167 0.000 1.024 44 L CA -0.783 53.864 54.840 -0.323 0.000 0.826 44 L CB 1.428 43.277 42.059 -0.351 0.000 1.211 44 L HN -0.108 nan 8.230 nan 0.000 0.422 45 V N 4.478 124.253 119.914 -0.231 0.000 2.678 45 V HA -0.057 4.053 4.120 -0.017 0.000 0.304 45 V C 1.553 177.678 176.094 0.051 0.000 1.086 45 V CA 1.227 63.427 62.300 -0.167 0.000 1.246 45 V CB 0.059 31.664 31.823 -0.362 0.000 0.861 45 V HN 0.993 nan 8.190 nan 0.000 0.491 46 T N 0.014 114.606 114.554 0.063 0.000 3.042 46 T HA -0.074 4.266 4.350 -0.017 0.000 0.245 46 T C 1.518 176.202 174.700 -0.027 0.000 1.029 46 T CA 0.648 62.805 62.100 0.095 0.000 1.120 46 T CB -0.307 68.627 68.868 0.111 0.000 0.917 46 T HN 0.794 nan 8.240 nan 0.000 0.467 47 T N 0.515 114.977 114.554 -0.153 0.000 3.570 47 T HA 0.145 4.485 4.350 -0.017 0.000 0.258 47 T C 0.212 174.797 174.700 -0.191 0.000 1.178 47 T CA -0.045 61.820 62.100 -0.391 0.000 1.002 47 T CB -0.924 67.778 68.868 -0.277 0.000 0.993 47 T HN 0.761 nan 8.240 nan 0.000 0.567 48 K N 0.016 120.373 120.400 -0.072 0.000 2.669 48 K HA 0.138 4.448 4.320 -0.017 0.000 0.274 48 K C -1.219 175.365 176.600 -0.026 0.000 1.057 48 K CA -0.725 55.543 56.287 -0.031 0.000 1.001 48 K CB 1.142 33.599 32.500 -0.072 0.000 1.384 48 K HN 0.146 nan 8.250 nan 0.000 0.418 49 R N 3.264 123.745 120.500 -0.033 0.000 2.489 49 R HA 0.238 4.568 4.340 -0.017 0.000 0.287 49 R C -1.171 175.062 176.300 -0.112 0.000 1.053 49 R CA 0.103 56.172 56.100 -0.052 0.000 1.036 49 R CB 0.340 30.580 30.300 -0.101 0.000 0.966 49 R HN 0.623 nan 8.270 nan 0.000 0.432 50 C N 3.674 122.968 119.300 -0.010 0.000 2.408 50 C HA 0.333 4.782 4.460 -0.017 0.000 0.321 50 C C -0.692 174.246 174.990 -0.086 0.000 1.245 50 C CA -0.736 58.220 59.018 -0.104 0.000 1.523 50 C CB 1.065 28.756 27.740 -0.082 0.000 2.178 50 C HN 0.859 nan 8.230 nan 0.000 0.488 51 H N 2.274 121.384 119.070 0.068 0.000 2.820 51 H HA 0.148 4.694 4.556 -0.017 0.000 0.278 51 H C 0.904 176.231 175.328 -0.002 0.000 1.142 51 H CA -0.546 55.538 56.048 0.061 0.000 1.346 51 H CB 0.727 30.541 29.762 0.085 0.000 1.438 51 H HN 0.564 nan 8.280 nan 0.000 0.473 52 L N 3.330 124.588 121.223 0.059 0.000 2.265 52 L HA -0.121 4.209 4.340 -0.017 0.000 0.215 52 L C 2.468 179.336 176.870 -0.002 0.000 1.117 52 L CA 1.352 56.144 54.840 -0.081 0.000 0.782 52 L CB -0.445 41.521 42.059 -0.155 0.000 0.914 52 L HN 0.552 nan 8.230 nan 0.000 0.441 53 R N -1.043 119.542 120.500 0.142 0.000 2.094 53 R HA -0.203 4.127 4.340 -0.017 0.000 0.239 53 R C 2.226 178.660 176.300 0.224 0.000 1.137 53 R CA 2.081 58.341 56.100 0.267 0.000 0.943 53 R CB -0.266 30.166 30.300 0.220 0.000 0.850 53 R HN 0.458 nan 8.270 nan 0.000 0.433 54 S N 0.727 116.549 115.700 0.203 0.000 2.356 54 S HA -0.155 4.305 4.470 -0.017 0.000 0.223 54 S C 1.983 176.731 174.600 0.245 0.000 1.032 54 S CA 1.463 59.822 58.200 0.265 0.000 1.005 54 S CB -0.333 63.078 63.200 0.351 0.000 0.867 54 S HN 0.290 nan 8.310 nan 0.000 0.449 55 I N 1.718 122.273 120.570 -0.024 0.000 2.068 55 I HA -0.273 3.887 4.170 -0.017 0.000 0.238 55 I C 2.229 178.275 176.117 -0.119 0.000 1.046 55 I CA 1.602 62.684 61.300 -0.363 0.000 1.306 55 I CB -0.589 37.009 38.000 -0.669 0.000 1.023 55 I HN 0.252 nan 8.210 nan 0.000 0.399 56 I N -0.227 120.272 120.570 -0.119 0.000 2.118 56 I HA -0.358 3.802 4.170 -0.017 0.000 0.241 56 I C 2.668 178.823 176.117 0.064 0.000 1.070 56 I CA 1.520 62.747 61.300 -0.123 0.000 1.327 56 I CB -0.889 37.019 38.000 -0.154 0.000 1.034 56 I HN 0.340 nan 8.210 nan 0.000 0.405 57 H N 0.367 119.583 119.070 0.243 0.000 2.422 57 H HA -0.190 4.356 4.556 -0.017 0.000 0.298 57 H C 2.134 177.624 175.328 0.269 0.000 1.098 57 H CA 1.608 57.829 56.048 0.288 0.000 1.315 57 H CB -0.219 29.612 29.762 0.114 0.000 1.382 57 H HN 0.489 nan 8.280 nan 0.000 0.523 58 E N 0.297 120.650 120.200 0.255 0.000 2.106 58 E HA -0.128 4.212 4.350 -0.017 0.000 0.192 58 E C 2.170 178.667 176.600 -0.172 0.000 0.984 58 E CA 0.359 56.813 56.400 0.090 0.000 0.806 58 E CB 0.055 29.853 29.700 0.162 0.000 0.750 58 E HN 0.146 nan 8.360 nan 0.000 0.458 59 L N 0.810 122.001 121.223 -0.054 0.000 2.017 59 L HA -0.156 4.174 4.340 -0.017 0.000 0.208 59 L C 2.169 179.120 176.870 0.136 0.000 1.073 59 L CA 1.372 56.220 54.840 0.013 0.000 0.745 59 L CB -0.707 41.337 42.059 -0.026 0.000 0.894 59 L HN 0.204 nan 8.230 nan 0.000 0.432 60 L N -1.426 119.900 121.223 0.172 0.000 2.042 60 L HA -0.234 4.095 4.340 -0.017 0.000 0.210 60 L C 2.255 179.214 176.870 0.149 0.000 1.076 60 L CA 1.846 56.816 54.840 0.216 0.000 0.749 60 L CB -1.551 40.687 42.059 0.299 0.000 0.893 60 L HN 0.594 nan 8.230 nan 0.000 0.432 61 W N -0.338 120.904 121.300 -0.098 0.000 2.355 61 W HA -0.262 4.388 4.660 -0.017 0.000 0.309 61 W C 2.390 178.881 176.519 -0.046 0.000 1.206 61 W CA 1.317 58.543 57.345 -0.199 0.000 1.284 61 W CB -0.529 28.876 29.460 -0.092 0.000 1.145 61 W HN 0.077 nan 8.180 nan 0.000 0.502 62 F N 0.627 120.526 119.950 -0.085 0.000 2.043 62 F HA -0.233 4.284 4.527 -0.017 0.000 0.297 62 F C 2.403 178.138 175.800 -0.109 0.000 1.121 62 F CA 1.647 59.429 58.000 -0.364 0.000 1.199 62 F CB -1.622 37.102 39.000 -0.461 0.000 0.968 62 F HN -0.166 nan 8.300 nan 0.000 0.478 63 L N -0.479 120.965 121.223 0.367 0.000 2.263 63 L HA -0.254 4.076 4.340 -0.017 0.000 0.216 63 L C 2.092 179.142 176.870 0.301 0.000 1.111 63 L CA 1.171 56.286 54.840 0.459 0.000 0.773 63 L CB -0.707 41.639 42.059 0.478 0.000 0.906 63 L HN 0.308 nan 8.230 nan 0.000 0.439 64 Q N -0.421 119.436 119.800 0.095 0.000 2.451 64 Q HA 0.051 4.381 4.340 -0.017 0.000 0.206 64 Q C 1.528 177.467 176.000 -0.103 0.000 0.947 64 Q CA 0.554 56.338 55.803 -0.032 0.000 0.937 64 Q CB 0.274 28.950 28.738 -0.103 0.000 1.025 64 Q HN 0.587 nan 8.270 nan 0.000 0.511 65 G N 1.815 110.554 108.800 -0.102 0.000 2.153 65 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.252 65 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.252 65 G C -0.369 174.391 174.900 -0.233 0.000 0.994 65 G CA 0.327 45.349 45.100 -0.131 0.000 0.698 65 G HN 0.311 nan 8.290 nan 0.000 0.521 66 D N 0.216 120.398 120.400 -0.364 0.000 2.256 66 D HA 0.572 5.202 4.640 -0.017 0.000 0.250 66 D C 1.537 177.452 176.300 -0.641 0.000 1.093 66 D CA 0.608 54.385 54.000 -0.371 0.000 0.882 66 D CB 0.996 41.660 40.800 -0.226 0.000 1.185 66 D HN 0.257 nan 8.370 nan 0.000 0.437 67 T N -0.169 114.210 114.554 -0.292 0.000 3.200 67 T HA 0.191 4.531 4.350 -0.017 0.000 0.284 67 T C 0.391 175.157 174.700 0.111 0.000 1.009 67 T CA -0.737 61.221 62.100 -0.236 0.000 0.907 67 T CB -0.065 68.679 68.868 -0.208 0.000 1.120 67 T HN 0.223 nan 8.240 nan 0.000 0.534 68 N N 1.697 120.551 118.700 0.257 0.000 2.361 68 N HA 0.329 5.059 4.740 -0.017 0.000 0.302 68 N C 0.986 176.704 175.510 0.346 0.000 1.074 68 N CA -0.610 52.586 53.050 0.244 0.000 0.850 68 N CB 1.978 40.551 38.487 0.143 0.000 1.228 68 N HN 0.381 nan 8.380 nan 0.000 0.491 69 I N 0.623 121.234 120.570 0.068 0.000 3.444 69 I HA 0.102 4.262 4.170 -0.017 0.000 0.287 69 I C 1.680 177.576 176.117 -0.368 0.000 1.302 69 I CA 0.164 61.300 61.300 -0.273 0.000 1.368 69 I CB -0.182 37.558 38.000 -0.432 0.000 1.048 69 I HN 0.381 nan 8.210 nan 0.000 0.487 70 A N 2.348 125.099 122.820 -0.115 0.000 1.881 70 A HA -0.345 3.964 4.320 -0.017 0.000 0.219 70 A C 2.313 179.886 177.584 -0.018 0.000 1.215 70 A CA 2.448 54.464 52.037 -0.036 0.000 0.648 70 A CB -1.471 17.570 19.000 0.069 0.000 0.832 70 A HN 0.702 nan 8.150 nan 0.000 0.455 71 Y N 0.617 120.891 120.300 -0.042 0.000 2.151 71 Y HA -0.235 4.305 4.550 -0.017 0.000 0.284 71 Y C 1.974 177.769 175.900 -0.173 0.000 1.166 71 Y CA 2.077 60.154 58.100 -0.038 0.000 1.163 71 Y CB -0.409 38.116 38.460 0.109 0.000 0.974 71 Y HN 0.246 nan 8.280 nan 0.000 0.511 72 L N -0.860 120.123 121.223 -0.399 0.000 2.083 72 L HA -0.279 4.051 4.340 -0.017 0.000 0.209 72 L C 2.439 179.127 176.870 -0.304 0.000 1.083 72 L CA 1.856 56.400 54.840 -0.493 0.000 0.752 72 L CB -0.801 40.929 42.059 -0.547 0.000 0.899 72 L HN 0.386 nan 8.230 nan 0.000 0.433 73 H N -0.436 118.469 119.070 -0.275 0.000 2.357 73 H HA -0.141 4.405 4.556 -0.017 0.000 0.301 73 H C 2.119 177.305 175.328 -0.238 0.000 1.082 73 H CA 0.898 56.823 56.048 -0.206 0.000 1.342 73 H CB 0.213 29.904 29.762 -0.119 0.000 1.389 73 H HN 0.375 nan 8.280 nan 0.000 0.511 74 E N 0.463 120.584 120.200 -0.132 0.000 2.219 74 E HA -0.144 4.196 4.350 -0.017 0.000 0.198 74 E C 0.963 177.391 176.600 -0.287 0.000 0.998 74 E CA 0.801 57.091 56.400 -0.183 0.000 0.818 74 E CB 0.107 29.697 29.700 -0.182 0.000 0.741 74 E HN 0.484 nan 8.360 nan 0.000 0.477 75 N N 0.673 119.105 118.700 -0.447 0.000 2.214 75 N HA -0.013 4.717 4.740 -0.017 0.000 0.214 75 N C -0.355 174.918 175.510 -0.394 0.000 1.132 75 N CA -0.016 52.701 53.050 -0.554 0.000 0.856 75 N CB 0.572 38.395 38.487 -1.107 0.000 1.020 75 N HN 0.031 nan 8.380 nan 0.000 0.509 76 N N 0.821 119.368 118.700 -0.255 0.000 2.696 76 N HA -0.171 4.559 4.740 -0.017 0.000 0.256 76 N C -1.566 173.861 175.510 -0.139 0.000 1.031 76 N CA 0.279 53.228 53.050 -0.169 0.000 0.730 76 N CB -1.133 37.262 38.487 -0.153 0.000 0.894 76 N HN -0.066 nan 8.380 nan 0.000 0.544 77 V N 1.360 121.201 119.914 -0.122 0.000 2.350 77 V HA 0.370 4.479 4.120 -0.017 0.000 0.285 77 V C 1.237 177.343 176.094 0.020 0.000 1.014 77 V CA 0.119 62.379 62.300 -0.065 0.000 0.831 77 V CB 1.404 33.156 31.823 -0.118 0.000 1.000 77 V HN 0.540 nan 8.190 nan 0.000 0.433 78 T N 1.107 115.686 114.554 0.041 0.000 3.134 78 T HA 0.142 4.481 4.350 -0.017 0.000 0.260 78 T C 1.406 176.138 174.700 0.054 0.000 1.027 78 T CA 0.211 62.359 62.100 0.081 0.000 0.913 78 T CB -0.345 68.548 68.868 0.042 0.000 1.046 78 T HN 0.606 nan 8.240 nan 0.000 0.553 79 I N -3.476 117.107 120.570 0.022 0.000 2.800 79 I HA 0.117 4.277 4.170 -0.017 0.000 0.266 79 I C 1.240 177.242 176.117 -0.193 0.000 1.249 79 I CA 0.798 62.039 61.300 -0.098 0.000 1.458 79 I CB -0.538 37.359 38.000 -0.172 0.000 1.093 79 I HN 0.229 nan 8.210 nan 0.000 0.466 80 W N 1.134 122.461 121.300 0.045 0.000 3.008 80 W HA 0.207 4.857 4.660 -0.017 0.000 0.355 80 W C 1.495 178.106 176.519 0.154 0.000 1.095 80 W CA -0.396 57.047 57.345 0.163 0.000 1.738 80 W CB 0.172 29.651 29.460 0.031 0.000 1.091 80 W HN 0.020 nan 8.180 nan 0.000 0.574 81 D N 0.600 121.134 120.400 0.223 0.000 2.104 81 D HA -0.255 4.375 4.640 -0.017 0.000 0.194 81 D C 1.797 178.130 176.300 0.056 0.000 0.994 81 D CA 1.536 55.633 54.000 0.161 0.000 0.830 81 D CB -0.367 40.508 40.800 0.124 0.000 0.959 81 D HN 0.245 nan 8.370 nan 0.000 0.452 82 E N -1.025 119.108 120.200 -0.112 0.000 2.233 82 E HA -0.211 4.129 4.350 -0.017 0.000 0.199 82 E C 1.196 177.487 176.600 -0.515 0.000 1.004 82 E CA 1.212 57.361 56.400 -0.419 0.000 0.819 82 E CB -0.021 29.253 29.700 -0.710 0.000 0.738 82 E HN 0.475 nan 8.360 nan 0.000 0.478 83 W N -0.073 121.311 121.300 0.140 0.000 2.792 83 W HA 0.404 5.054 4.660 -0.018 0.000 0.262 83 W C 0.918 177.548 176.519 0.184 0.000 1.212 83 W CA -0.089 57.366 57.345 0.183 0.000 1.433 83 W CB -0.162 29.477 29.460 0.298 0.000 1.004 83 W HN -0.080 nan 8.180 nan 0.000 0.608 84 A N 2.415 125.477 122.820 0.402 0.000 2.507 84 A HA 0.181 4.491 4.320 -0.017 0.000 0.235 84 A C 0.331 178.021 177.584 0.177 0.000 1.070 84 A CA 0.492 52.690 52.037 0.269 0.000 0.768 84 A CB -0.217 18.909 19.000 0.211 0.000 1.011 84 A HN 0.288 nan 8.150 nan 0.000 0.502 85 D N 0.067 120.551 120.400 0.140 0.000 2.506 85 D HA 0.164 4.794 4.640 -0.017 0.000 0.272 85 D C 1.244 177.594 176.300 0.083 0.000 1.214 85 D CA 0.075 54.135 54.000 0.100 0.000 1.067 85 D CB 0.087 40.938 40.800 0.085 0.000 1.117 85 D HN 0.546 nan 8.370 nan 0.000 0.578 86 E N 0.286 120.524 120.200 0.063 0.000 2.187 86 E HA -0.282 4.058 4.350 -0.017 0.000 0.199 86 E C 0.679 177.314 176.600 0.060 0.000 1.004 86 E CA 1.242 57.675 56.400 0.056 0.000 0.813 86 E CB -0.683 29.042 29.700 0.041 0.000 0.736 86 E HN 0.488 nan 8.360 nan 0.000 0.468 87 N N 0.697 119.432 118.700 0.059 0.000 2.412 87 N HA 0.041 4.771 4.740 -0.017 0.000 0.184 87 N C 0.928 176.477 175.510 0.064 0.000 1.101 87 N CA 1.014 54.097 53.050 0.056 0.000 0.881 87 N CB 0.762 39.277 38.487 0.046 0.000 0.969 87 N HN 0.477 nan 8.380 nan 0.000 0.459 88 G N 1.207 110.053 108.800 0.075 0.000 2.132 88 G HA2 -0.185 3.765 3.960 -0.017 0.000 0.228 88 G HA3 -0.185 3.765 3.960 -0.017 0.000 0.228 88 G C -0.683 174.269 174.900 0.087 0.000 1.000 88 G CA -0.299 44.842 45.100 0.068 0.000 0.693 88 G HN 0.228 nan 8.290 nan 0.000 0.515 89 D N -0.210 120.246 120.400 0.093 0.000 2.198 89 D HA 0.501 5.131 4.640 -0.017 0.000 0.245 89 D C 1.358 177.730 176.300 0.119 0.000 1.079 89 D CA -0.380 53.674 54.000 0.091 0.000 0.854 89 D CB 1.561 42.396 40.800 0.058 0.000 1.148 89 D HN 0.133 nan 8.370 nan 0.000 0.456 90 L N 1.544 122.838 121.223 0.117 0.000 2.616 90 L HA 0.246 4.576 4.340 -0.017 0.000 0.229 90 L C 1.248 178.143 176.870 0.042 0.000 1.110 90 L CA 0.127 55.050 54.840 0.138 0.000 0.884 90 L CB 0.128 42.276 42.059 0.149 0.000 1.115 90 L HN 0.645 nan 8.230 nan 0.000 0.481 91 G N 0.958 109.756 108.800 -0.004 0.000 2.610 91 G HA2 -0.160 3.790 3.960 -0.017 0.000 0.304 91 G HA3 -0.160 3.790 3.960 -0.017 0.000 0.304 91 G C -2.624 172.206 174.900 -0.116 0.000 1.309 91 G CA -0.572 44.496 45.100 -0.053 0.000 0.906 91 G HN -0.058 nan 8.290 nan 0.000 0.521 92 P HA 0.342 nan 4.420 nan 0.000 0.226 92 P C 0.864 178.008 177.300 -0.259 0.000 1.783 92 P CA 0.592 63.579 63.100 -0.188 0.000 0.980 92 P CB -0.256 31.334 31.700 -0.183 0.000 1.967 93 V N -1.077 118.656 119.914 -0.302 0.000 3.610 93 V HA 0.181 4.290 4.120 -0.017 0.000 0.285 93 V C 1.506 177.312 176.094 -0.481 0.000 1.012 93 V CA -0.420 61.611 62.300 -0.450 0.000 0.975 93 V CB -0.744 30.799 31.823 -0.468 0.000 1.247 93 V HN 0.086 nan 8.190 nan 0.000 0.424 94 Y N 1.577 121.615 120.300 -0.436 0.000 1.788 94 Y HA -0.344 4.196 4.550 -0.016 0.000 0.174 94 Y C 2.753 178.114 175.900 -0.899 0.000 1.066 94 Y CA 2.989 60.587 58.100 -0.837 0.000 0.851 94 Y CB -1.999 35.544 38.460 -1.528 0.000 0.703 94 Y HN 0.815 nan 8.280 nan 0.000 0.602 95 G N -0.645 107.735 108.800 -0.699 0.000 2.624 95 G HA2 -0.447 3.503 3.960 -0.017 0.000 0.221 95 G HA3 -0.447 3.503 3.960 -0.017 0.000 0.221 95 G C 1.619 176.402 174.900 -0.196 0.000 1.169 95 G CA 1.966 46.802 45.100 -0.441 0.000 0.771 95 G HN 0.436 nan 8.290 nan 0.000 0.598 96 K N 0.020 120.293 120.400 -0.212 0.000 2.063 96 K HA -0.104 4.206 4.320 -0.017 0.000 0.208 96 K C 2.574 179.190 176.600 0.026 0.000 1.048 96 K CA 1.656 57.885 56.287 -0.096 0.000 0.928 96 K CB -0.246 32.172 32.500 -0.138 0.000 0.713 96 K HN 0.290 nan 8.250 nan 0.000 0.442 97 Q N -0.881 118.944 119.800 0.042 0.000 2.123 97 Q HA -0.090 4.239 4.340 -0.017 0.000 0.199 97 Q C 1.973 178.260 176.000 0.479 0.000 0.966 97 Q CA 1.134 57.074 55.803 0.227 0.000 0.845 97 Q CB -0.372 28.488 28.738 0.204 0.000 0.907 97 Q HN 0.415 nan 8.270 nan 0.000 0.439 98 W N 1.390 122.779 121.300 0.148 0.000 2.379 98 W HA -0.072 4.578 4.660 -0.018 0.000 0.307 98 W C 2.037 178.653 176.519 0.161 0.000 1.200 98 W CA 0.745 58.193 57.345 0.172 0.000 1.297 98 W CB -0.250 29.314 29.460 0.174 0.000 1.140 98 W HN 0.113 nan 8.180 nan 0.000 0.507 99 R N -0.935 119.786 120.500 0.368 0.000 2.265 99 R HA 0.324 4.654 4.340 -0.017 0.000 0.194 99 R C 0.450 176.854 176.300 0.174 0.000 0.931 99 R CA 0.859 57.094 56.100 0.225 0.000 1.032 99 R CB -0.201 30.173 30.300 0.124 0.000 0.980 99 R HN 0.031 nan 8.270 nan 0.000 0.497 100 A N 0.349 123.295 122.820 0.210 0.000 3.448 100 A HA 0.106 4.415 4.320 -0.017 0.000 0.232 100 A C -1.024 176.735 177.584 0.292 0.000 1.018 100 A CA -0.685 51.504 52.037 0.254 0.000 0.996 100 A CB -0.173 18.945 19.000 0.197 0.000 1.283 100 A HN 0.315 nan 8.150 nan 0.000 0.586 101 W N 3.665 125.010 121.300 0.075 0.000 2.397 101 W HA 0.246 4.895 4.660 -0.017 0.000 0.327 101 W C -2.928 173.539 176.519 -0.087 0.000 1.421 101 W CA -1.242 56.111 57.345 0.012 0.000 1.288 101 W CB 0.685 30.156 29.460 0.018 0.000 1.312 101 W HN 0.323 nan 8.180 nan 0.000 0.559 102 P HA 0.083 nan 4.420 nan 0.000 0.293 102 P C -0.032 177.210 177.300 -0.097 0.000 1.300 102 P CA 0.064 62.964 63.100 -0.334 0.000 0.792 102 P CB 1.318 32.781 31.700 -0.395 0.000 0.925 103 T N 1.167 115.706 114.554 -0.026 0.000 2.874 103 T HA 0.344 4.684 4.350 -0.017 0.000 0.281 103 T C -1.720 172.975 174.700 -0.008 0.000 0.994 103 T CA -1.783 60.361 62.100 0.074 0.000 1.015 103 T CB -0.030 68.876 68.868 0.064 0.000 1.028 103 T HN 0.139 nan 8.240 nan 0.000 0.523 104 P HA 0.048 nan 4.420 nan 0.000 0.233 104 P C 0.754 178.053 177.300 -0.001 0.000 1.167 104 P CA 0.554 63.655 63.100 0.002 0.000 0.770 104 P CB 0.018 31.730 31.700 0.019 0.000 0.837 105 D N -1.573 118.829 120.400 0.004 0.000 2.388 105 D HA 0.126 4.756 4.640 -0.017 0.000 0.221 105 D C 1.130 177.436 176.300 0.009 0.000 1.133 105 D CA 0.100 54.105 54.000 0.008 0.000 0.831 105 D CB -0.518 40.290 40.800 0.013 0.000 0.962 105 D HN 0.156 nan 8.370 nan 0.000 0.502 106 G N 0.862 109.659 108.800 -0.005 0.000 2.157 106 G HA2 -0.290 3.660 3.960 -0.017 0.000 0.248 106 G HA3 -0.290 3.660 3.960 -0.017 0.000 0.248 106 G C 0.310 175.238 174.900 0.046 0.000 0.979 106 G CA -0.096 45.016 45.100 0.020 0.000 0.650 106 G HN 0.442 nan 8.290 nan 0.000 0.529 107 R N -0.935 119.560 120.500 -0.008 0.000 2.608 107 R HA 0.717 5.047 4.340 -0.017 0.000 0.255 107 R C -0.753 175.474 176.300 -0.121 0.000 1.086 107 R CA -0.734 55.397 56.100 0.053 0.000 1.125 107 R CB 0.621 30.951 30.300 0.049 0.000 1.193 107 R HN 0.364 nan 8.270 nan 0.000 0.553 108 H N 0.064 119.178 119.070 0.075 0.000 3.172 108 H HA 0.282 4.828 4.556 -0.017 0.000 0.322 108 H C -0.977 174.415 175.328 0.106 0.000 1.003 108 H CA -0.486 55.622 56.048 0.100 0.000 1.466 108 H CB 0.690 30.487 29.762 0.058 0.000 1.673 108 H HN 0.224 nan 8.280 nan 0.000 0.512 109 I N 2.253 122.940 120.570 0.194 0.000 2.529 109 I HA 0.023 4.183 4.170 -0.017 0.000 0.284 109 I C 0.571 176.780 176.117 0.153 0.000 1.082 109 I CA -0.150 61.225 61.300 0.125 0.000 1.406 109 I CB 0.543 38.553 38.000 0.015 0.000 1.405 109 I HN 0.575 nan 8.210 nan 0.000 0.548 110 D N 5.873 126.340 120.400 0.112 0.000 2.479 110 D HA 0.135 4.765 4.640 -0.017 0.000 0.218 110 D C 0.778 177.139 176.300 0.103 0.000 1.131 110 D CA -0.110 53.969 54.000 0.132 0.000 0.916 110 D CB 0.628 41.501 40.800 0.120 0.000 1.022 110 D HN 0.508 nan 8.370 nan 0.000 0.515 111 Q N 2.330 122.187 119.800 0.095 0.000 2.226 111 Q HA -0.116 4.214 4.340 -0.017 0.000 0.204 111 Q C 1.601 177.603 176.000 0.003 0.000 0.975 111 Q CA 0.762 56.564 55.803 -0.002 0.000 0.866 111 Q CB 0.510 29.214 28.738 -0.056 0.000 0.915 111 Q HN 0.591 nan 8.270 nan 0.000 0.440 112 I N 0.278 120.912 120.570 0.107 0.000 2.286 112 I HA -0.180 3.980 4.170 -0.017 0.000 0.245 112 I C 2.119 178.291 176.117 0.091 0.000 1.104 112 I CA 1.403 62.772 61.300 0.114 0.000 1.397 112 I CB -1.302 36.873 38.000 0.291 0.000 1.072 112 I HN 0.158 nan 8.210 nan 0.000 0.417 113 T N 0.689 115.354 114.554 0.185 0.000 2.777 113 T HA -0.125 4.215 4.350 -0.017 0.000 0.266 113 T C 1.925 176.651 174.700 0.042 0.000 1.040 113 T CA 1.933 64.116 62.100 0.138 0.000 1.141 113 T CB -0.301 68.688 68.868 0.201 0.000 0.868 113 T HN 0.323 nan 8.240 nan 0.000 0.444 114 T N 1.952 116.523 114.554 0.028 0.000 2.624 114 T HA -0.133 4.207 4.350 -0.017 0.000 0.268 114 T C 2.100 176.775 174.700 -0.041 0.000 1.041 114 T CA 1.228 63.319 62.100 -0.015 0.000 1.159 114 T CB -0.734 68.110 68.868 -0.041 0.000 0.863 114 T HN 0.118 nan 8.240 nan 0.000 0.434 115 V N 1.082 120.962 119.914 -0.056 0.000 2.343 115 V HA -0.121 3.989 4.120 -0.017 0.000 0.247 115 V C 2.472 178.497 176.094 -0.116 0.000 1.051 115 V CA 1.418 63.669 62.300 -0.081 0.000 1.036 115 V CB -0.560 31.215 31.823 -0.080 0.000 0.654 115 V HN 0.428 nan 8.190 nan 0.000 0.451 116 L N -0.237 120.919 121.223 -0.111 0.000 2.046 116 L HA -0.228 4.101 4.340 -0.017 0.000 0.208 116 L C 2.275 179.097 176.870 -0.080 0.000 1.077 116 L CA 2.132 56.901 54.840 -0.120 0.000 0.747 116 L CB -0.642 41.356 42.059 -0.102 0.000 0.896 116 L HN 0.487 nan 8.230 nan 0.000 0.432 117 N N -0.908 117.763 118.700 -0.049 0.000 2.043 117 N HA -0.255 4.475 4.740 -0.017 0.000 0.193 117 N C 1.764 177.248 175.510 -0.044 0.000 1.037 117 N CA 1.327 54.356 53.050 -0.036 0.000 0.851 117 N CB -0.110 38.364 38.487 -0.021 0.000 1.027 117 N HN 0.420 nan 8.380 nan 0.000 0.422 118 Q N 0.867 120.638 119.800 -0.049 0.000 2.061 118 Q HA -0.141 4.189 4.340 -0.017 0.000 0.204 118 Q C 2.241 178.208 176.000 -0.054 0.000 0.984 118 Q CA 1.112 56.887 55.803 -0.047 0.000 0.846 118 Q CB -0.323 28.389 28.738 -0.044 0.000 0.902 118 Q HN 0.450 nan 8.270 nan 0.000 0.421 119 L N 0.495 121.674 121.223 -0.074 0.000 2.187 119 L HA -0.203 4.127 4.340 -0.017 0.000 0.213 119 L C 2.194 179.024 176.870 -0.067 0.000 1.100 119 L CA 1.248 56.039 54.840 -0.081 0.000 0.765 119 L CB -0.239 41.742 42.059 -0.131 0.000 0.904 119 L HN 0.200 nan 8.230 nan 0.000 0.437 120 K N -0.707 119.657 120.400 -0.060 0.000 2.242 120 K HA 0.049 4.359 4.320 -0.017 0.000 0.200 120 K C 1.259 177.837 176.600 -0.038 0.000 1.050 120 K CA 0.561 56.820 56.287 -0.047 0.000 0.981 120 K CB 0.218 32.693 32.500 -0.042 0.000 0.795 120 K HN 0.293 nan 8.250 nan 0.000 0.477 121 N N 0.337 119.015 118.700 -0.037 0.000 2.197 121 N HA -0.028 4.702 4.740 -0.017 0.000 0.201 121 N C -0.542 174.949 175.510 -0.032 0.000 1.148 121 N CA 0.498 53.530 53.050 -0.031 0.000 0.883 121 N CB 1.039 39.511 38.487 -0.025 0.000 1.012 121 N HN 0.041 nan 8.380 nan 0.000 0.507 122 D N 0.125 120.503 120.400 -0.037 0.000 3.602 122 D HA 0.119 4.749 4.640 -0.017 0.000 0.275 122 D C -1.958 174.314 176.300 -0.046 0.000 1.348 122 D CA -1.018 52.959 54.000 -0.038 0.000 0.768 122 D CB 0.775 41.555 40.800 -0.033 0.000 1.373 122 D HN -0.099 nan 8.370 nan 0.000 0.683 123 P HA -0.101 nan 4.420 nan 0.000 0.220 123 P C 0.460 177.700 177.300 -0.099 0.000 1.144 123 P CA 0.859 63.915 63.100 -0.072 0.000 0.800 123 P CB 0.480 32.136 31.700 -0.074 0.000 0.772 124 D N -0.548 119.800 120.400 -0.087 0.000 2.349 124 D HA 0.009 4.639 4.640 -0.017 0.000 0.224 124 D C 0.857 177.117 176.300 -0.068 0.000 1.029 124 D CA 0.329 54.270 54.000 -0.100 0.000 0.879 124 D CB -0.274 40.481 40.800 -0.075 0.000 0.906 124 D HN 0.117 nan 8.370 nan 0.000 0.528 125 S N 0.163 115.834 115.700 -0.049 0.000 2.563 125 S HA 0.020 4.480 4.470 -0.017 0.000 0.284 125 S C 1.195 175.791 174.600 -0.007 0.000 1.331 125 S CA 0.006 58.190 58.200 -0.026 0.000 1.047 125 S CB 0.754 63.940 63.200 -0.024 0.000 0.859 125 S HN 0.108 nan 8.310 nan 0.000 0.514 126 R N 1.494 121.999 120.500 0.009 0.000 2.397 126 R HA 0.161 4.490 4.340 -0.017 0.000 0.241 126 R C 0.617 176.937 176.300 0.034 0.000 0.914 126 R CA 0.052 56.176 56.100 0.039 0.000 1.071 126 R CB 0.237 30.561 30.300 0.041 0.000 1.116 126 R HN 0.630 nan 8.270 nan 0.000 0.524 127 R N 0.808 121.312 120.500 0.008 0.000 2.865 127 R HA 0.299 4.629 4.340 -0.017 0.000 0.370 127 R C -0.353 175.925 176.300 -0.037 0.000 1.168 127 R CA -0.204 55.889 56.100 -0.013 0.000 1.058 127 R CB -0.031 30.253 30.300 -0.026 0.000 1.419 127 R HN 0.037 nan 8.270 nan 0.000 0.580 128 I N 2.235 122.802 120.570 -0.005 0.000 2.227 128 I HA 0.253 4.412 4.170 -0.017 0.000 0.297 128 I C -0.130 175.966 176.117 -0.036 0.000 1.173 128 I CA -0.039 61.269 61.300 0.013 0.000 1.356 128 I CB -0.040 38.020 38.000 0.100 0.000 1.485 128 I HN 0.225 nan 8.210 nan 0.000 0.604 129 I N 4.481 124.944 120.570 -0.178 0.000 2.740 129 I HA 0.509 4.669 4.170 -0.017 0.000 0.303 129 I C -0.544 175.245 176.117 -0.547 0.000 1.044 129 I CA -1.020 60.027 61.300 -0.421 0.000 1.064 129 I CB 2.804 40.510 38.000 -0.491 0.000 1.249 129 I HN -0.015 nan 8.210 nan 0.000 0.433 130 V N 3.418 122.787 119.914 -0.907 0.000 2.483 130 V HA 0.402 4.512 4.120 -0.017 0.000 0.297 130 V C -0.424 175.169 176.094 -0.836 0.000 1.027 130 V CA -0.459 61.276 62.300 -0.941 0.000 0.855 130 V CB 1.748 32.638 31.823 -1.556 0.000 0.995 130 V HN 0.749 nan 8.190 nan 0.000 0.424 131 S N 3.053 118.544 115.700 -0.348 0.000 2.502 131 S HA 0.746 5.206 4.470 -0.017 0.000 0.304 131 S C 0.565 175.444 174.600 0.464 0.000 1.097 131 S CA 0.255 58.483 58.200 0.047 0.000 1.045 131 S CB 1.910 65.187 63.200 0.129 0.000 1.019 131 S HN 1.007 nan 8.310 nan 0.000 0.481 132 A N 4.350 127.528 122.820 0.597 0.000 2.390 132 A HA 0.260 4.570 4.320 -0.017 0.000 0.232 132 A C 0.452 178.282 177.584 0.410 0.000 1.233 132 A CA -0.460 51.915 52.037 0.564 0.000 0.907 132 A CB 0.008 19.396 19.000 0.647 0.000 0.967 132 A HN 0.858 nan 8.150 nan 0.000 0.512 133 W N 2.440 123.950 121.300 0.350 0.000 1.864 133 W HA 0.202 4.852 4.660 -0.017 0.000 0.425 133 W C -0.545 176.094 176.519 0.201 0.000 0.791 133 W CA -0.502 56.985 57.345 0.236 0.000 1.650 133 W CB 0.055 29.670 29.460 0.258 0.000 1.791 133 W HN 0.220 nan 8.180 nan 0.000 0.266 134 N N 3.539 122.051 118.700 -0.313 0.000 2.558 134 N HA 0.020 4.749 4.740 -0.017 0.000 0.233 134 N C 0.984 176.188 175.510 -0.509 0.000 1.038 134 N CA 0.055 52.756 53.050 -0.582 0.000 0.934 134 N CB 1.092 38.911 38.487 -1.113 0.000 1.175 134 N HN 0.119 nan 8.380 nan 0.000 0.512 135 V N 3.310 123.048 119.914 -0.293 0.000 2.363 135 V HA -0.273 3.837 4.120 -0.017 0.000 0.254 135 V C 2.383 178.341 176.094 -0.226 0.000 1.074 135 V CA 2.408 64.570 62.300 -0.230 0.000 1.069 135 V CB -0.928 30.899 31.823 0.007 0.000 0.659 135 V HN 0.729 nan 8.190 nan 0.000 0.455 136 G N -0.511 108.156 108.800 -0.221 0.000 2.442 136 G HA2 -0.206 3.744 3.960 -0.017 0.000 0.219 136 G HA3 -0.206 3.744 3.960 -0.017 0.000 0.219 136 G C 1.173 175.932 174.900 -0.235 0.000 1.141 136 G CA 0.804 45.783 45.100 -0.202 0.000 0.763 136 G HN 0.643 nan 8.290 nan 0.000 0.554 137 E N -0.115 119.892 120.200 -0.322 0.000 2.569 137 E HA 0.220 4.560 4.350 -0.017 0.000 0.205 137 E C 1.303 177.726 176.600 -0.296 0.000 1.006 137 E CA -0.587 55.641 56.400 -0.286 0.000 0.985 137 E CB 0.488 30.001 29.700 -0.311 0.000 1.060 137 E HN 0.122 nan 8.360 nan 0.000 0.460 138 L N 1.573 122.600 121.223 -0.326 0.000 2.017 138 L HA -0.182 4.148 4.340 -0.017 0.000 0.208 138 L C 1.345 178.085 176.870 -0.217 0.000 1.073 138 L CA 1.998 56.632 54.840 -0.345 0.000 0.745 138 L CB -0.715 41.116 42.059 -0.379 0.000 0.894 138 L HN 0.121 nan 8.230 nan 0.000 0.432 139 D N -0.654 119.652 120.400 -0.156 0.000 2.123 139 D HA -0.209 4.421 4.640 -0.017 0.000 0.196 139 D C 1.948 178.196 176.300 -0.086 0.000 0.992 139 D CA 1.238 55.180 54.000 -0.097 0.000 0.833 139 D CB -0.111 40.646 40.800 -0.071 0.000 0.954 139 D HN 0.223 nan 8.370 nan 0.000 0.455 140 K N -0.478 119.858 120.400 -0.106 0.000 2.504 140 K HA 0.077 4.386 4.320 -0.017 0.000 0.195 140 K C 0.352 176.899 176.600 -0.090 0.000 1.036 140 K CA 0.313 56.548 56.287 -0.086 0.000 0.984 140 K CB 0.083 32.525 32.500 -0.096 0.000 0.788 140 K HN 0.223 nan 8.250 nan 0.000 0.488 141 M N -0.279 119.248 119.600 -0.122 0.000 2.274 141 M HA 0.160 4.630 4.480 -0.017 0.000 0.344 141 M C 1.319 177.583 176.300 -0.059 0.000 1.161 141 M CA -0.317 54.907 55.300 -0.127 0.000 1.126 141 M CB 1.403 33.876 32.600 -0.212 0.000 1.522 141 M HN 0.061 nan 8.290 nan 0.000 0.461 142 A N 3.034 125.846 122.820 -0.014 0.000 1.940 142 A HA 0.015 4.325 4.320 -0.017 0.000 0.219 142 A C 0.370 177.965 177.584 0.018 0.000 1.176 142 A CA 1.489 53.582 52.037 0.093 0.000 0.631 142 A CB -0.423 18.706 19.000 0.216 0.000 0.814 142 A HN 0.669 nan 8.150 nan 0.000 0.446 143 L N -6.452 114.695 121.223 -0.128 0.000 2.794 143 L HA 0.767 5.097 4.340 -0.017 0.000 0.261 143 L C -0.389 176.369 176.870 -0.187 0.000 0.989 143 L CA -1.254 53.463 54.840 -0.206 0.000 0.900 143 L CB 0.496 42.224 42.059 -0.552 0.000 1.473 143 L HN 0.273 nan 8.230 nan 0.000 0.414 144 A N 0.821 123.575 122.820 -0.110 0.000 2.425 144 A HA 0.741 5.051 4.320 -0.017 0.000 0.249 144 A C -2.228 175.364 177.584 0.014 0.000 1.084 144 A CA -0.978 51.020 52.037 -0.067 0.000 0.781 144 A CB -0.807 18.249 19.000 0.094 0.000 1.019 144 A HN 0.718 nan 8.150 nan 0.000 0.490 145 P HA 0.101 nan 4.420 nan 0.000 0.263 145 P C 0.311 177.798 177.300 0.311 0.000 1.195 145 P CA -0.214 62.964 63.100 0.131 0.000 0.762 145 P CB 0.382 32.229 31.700 0.244 0.000 0.799 146 C N 1.891 121.328 119.300 0.227 0.000 2.518 146 C HA -0.052 4.398 4.460 -0.017 0.000 0.279 146 C C 1.108 176.273 174.990 0.290 0.000 1.279 146 C CA 0.634 59.793 59.018 0.235 0.000 1.703 146 C CB -1.793 26.092 27.740 0.242 0.000 2.072 146 C HN 0.675 nan 8.230 nan 0.000 0.487 147 H N -0.878 118.484 119.070 0.487 0.000 2.641 147 H HA 0.646 5.192 4.556 -0.017 0.000 0.295 147 H C -0.005 175.691 175.328 0.613 0.000 1.070 147 H CA -0.074 56.232 56.048 0.430 0.000 1.257 147 H CB 0.494 30.454 29.762 0.329 0.000 1.393 147 H HN 0.158 nan 8.280 nan 0.000 0.464 148 A N 3.566 126.767 122.820 0.636 0.000 2.545 148 A HA 0.322 4.632 4.320 -0.017 0.000 0.263 148 A C -0.591 177.423 177.584 0.717 0.000 1.202 148 A CA -0.261 52.208 52.037 0.720 0.000 0.959 148 A CB -0.069 19.383 19.000 0.754 0.000 1.124 148 A HN 0.588 nan 8.150 nan 0.000 0.543 149 F N 0.731 120.950 119.950 0.447 0.000 2.651 149 F HA 0.558 5.075 4.527 -0.017 0.000 0.329 149 F C -1.788 174.177 175.800 0.275 0.000 1.186 149 F CA -1.660 56.497 58.000 0.261 0.000 1.046 149 F CB 1.197 40.253 39.000 0.094 0.000 1.296 149 F HN 0.166 nan 8.300 nan 0.000 0.497 150 F N 3.330 123.161 119.950 -0.198 0.000 2.588 150 F HA 0.692 5.210 4.527 -0.016 0.000 0.310 150 F C -1.411 174.135 175.800 -0.424 0.000 1.082 150 F CA -0.956 56.909 58.000 -0.226 0.000 0.929 150 F CB 1.702 40.565 39.000 -0.228 0.000 1.254 150 F HN 0.534 nan 8.300 nan 0.000 0.455 151 Q N 2.228 121.910 119.800 -0.197 0.000 2.365 151 Q HA 0.583 4.913 4.340 -0.017 0.000 0.269 151 Q C -2.100 173.746 176.000 -0.257 0.000 1.061 151 Q CA -0.739 54.929 55.803 -0.224 0.000 0.816 151 Q CB 2.055 30.777 28.738 -0.027 0.000 1.325 151 Q HN 0.727 nan 8.270 nan 0.000 0.446 152 F N 2.220 122.227 119.950 0.094 0.000 2.425 152 F HA 0.478 4.994 4.527 -0.017 0.000 0.331 152 F C -0.667 175.238 175.800 0.175 0.000 1.085 152 F CA -0.512 57.571 58.000 0.139 0.000 1.028 152 F CB 1.244 40.296 39.000 0.087 0.000 1.177 152 F HN 0.477 nan 8.300 nan 0.000 0.487 153 Y N 1.638 122.074 120.300 0.226 0.000 2.470 153 Y HA 0.711 5.251 4.550 -0.017 0.000 0.341 153 Y C -1.872 174.091 175.900 0.105 0.000 1.021 153 Y CA -1.086 57.087 58.100 0.122 0.000 1.025 153 Y CB 1.539 40.044 38.460 0.075 0.000 1.266 153 Y HN 0.352 nan 8.280 nan 0.000 0.448 154 V N 4.809 124.538 119.914 -0.308 0.000 2.555 154 V HA 0.966 5.076 4.120 -0.017 0.000 0.302 154 V C -0.815 175.031 176.094 -0.414 0.000 1.038 154 V CA -0.244 61.924 62.300 -0.220 0.000 0.887 154 V CB 1.360 33.103 31.823 -0.132 0.000 0.991 154 V HN 0.994 nan 8.190 nan 0.000 0.434 155 A N 2.896 125.623 122.820 -0.155 0.000 2.518 155 A HA 0.624 4.934 4.320 -0.017 0.000 0.295 155 A C -0.644 176.944 177.584 0.006 0.000 1.052 155 A CA -0.549 51.433 52.037 -0.091 0.000 0.824 155 A CB 0.894 19.898 19.000 0.007 0.000 1.325 155 A HN 0.843 nan 8.150 nan 0.000 0.394 156 D N 1.713 122.110 120.400 -0.006 0.000 2.699 156 D HA -0.165 4.464 4.640 -0.017 0.000 0.239 156 D C 1.209 177.516 176.300 0.012 0.000 1.136 156 D CA 2.830 56.836 54.000 0.010 0.000 0.668 156 D CB -1.339 39.478 40.800 0.028 0.000 1.060 156 D HN 2.310 nan 8.370 nan 0.000 0.429 157 G N -0.394 108.405 108.800 -0.002 0.000 2.186 157 G HA2 -0.396 3.554 3.960 -0.017 0.000 0.266 157 G HA3 -0.396 3.554 3.960 -0.017 0.000 0.266 157 G C 0.288 175.197 174.900 0.015 0.000 0.982 157 G CA 1.050 46.151 45.100 0.002 0.000 0.670 157 G HN 0.513 nan 8.290 nan 0.000 0.533 158 K N -0.383 120.036 120.400 0.031 0.000 2.235 158 K HA 0.596 4.905 4.320 -0.017 0.000 0.266 158 K C -0.546 176.104 176.600 0.084 0.000 0.980 158 K CA -0.981 55.340 56.287 0.057 0.000 0.849 158 K CB 1.876 34.423 32.500 0.078 0.000 1.098 158 K HN 0.113 nan 8.250 nan 0.000 0.445 159 L N 2.322 123.596 121.223 0.085 0.000 2.272 159 L HA 0.349 4.679 4.340 -0.017 0.000 0.289 159 L C -0.674 176.316 176.870 0.200 0.000 1.032 159 L CA 0.413 55.332 54.840 0.132 0.000 0.810 159 L CB 1.334 43.443 42.059 0.083 0.000 1.205 159 L HN 0.481 nan 8.230 nan 0.000 0.422 160 S N 3.319 119.192 115.700 0.289 0.000 2.766 160 S HA 0.770 5.230 4.470 -0.017 0.000 0.307 160 S C -1.228 173.566 174.600 0.324 0.000 1.121 160 S CA -0.560 57.804 58.200 0.275 0.000 0.980 160 S CB 1.646 64.980 63.200 0.224 0.000 1.159 160 S HN 0.868 nan 8.310 nan 0.000 0.546 161 C N 1.454 120.891 119.300 0.228 0.000 3.113 161 C HA 0.605 5.054 4.460 -0.017 0.000 0.376 161 C C -1.659 173.346 174.990 0.025 0.000 1.077 161 C CA -0.384 58.711 59.018 0.127 0.000 1.253 161 C CB 0.802 28.661 27.740 0.199 0.000 1.637 161 C HN 0.974 nan 8.230 nan 0.000 0.535 162 Q N 3.962 123.721 119.800 -0.069 0.000 2.330 162 Q HA 0.740 5.070 4.340 -0.017 0.000 0.269 162 Q C -1.654 174.301 176.000 -0.076 0.000 1.022 162 Q CA -0.634 55.082 55.803 -0.144 0.000 0.796 162 Q CB 1.790 30.453 28.738 -0.124 0.000 1.271 162 Q HN 0.807 nan 8.270 nan 0.000 0.450 163 L N 4.323 125.444 121.223 -0.169 0.000 2.334 163 L HA 0.509 4.839 4.340 -0.017 0.000 0.276 163 L C -1.966 174.805 176.870 -0.165 0.000 1.014 163 L CA -0.557 54.219 54.840 -0.106 0.000 0.815 163 L CB 1.513 43.422 42.059 -0.250 0.000 1.268 163 L HN 0.722 nan 8.230 nan 0.000 0.428 164 Y N 3.761 124.002 120.300 -0.098 0.000 2.356 164 Y HA 0.456 4.996 4.550 -0.016 0.000 0.334 164 Y C -0.502 175.337 175.900 -0.100 0.000 0.958 164 Y CA -0.308 57.676 58.100 -0.194 0.000 1.196 164 Y CB 1.064 39.451 38.460 -0.121 0.000 1.137 164 Y HN 0.733 nan 8.280 nan 0.000 0.485 165 Q N 5.632 125.122 119.800 -0.516 0.000 2.465 165 Q HA 0.138 4.468 4.340 -0.017 0.000 0.237 165 Q C 0.651 176.494 176.000 -0.262 0.000 1.051 165 Q CA -0.450 55.277 55.803 -0.127 0.000 0.874 165 Q CB 0.993 29.800 28.738 0.114 0.000 1.207 165 Q HN 0.937 nan 8.270 nan 0.000 0.508 166 Q N 0.818 120.626 119.800 0.013 0.000 2.297 166 Q HA -0.061 4.268 4.340 -0.017 0.000 0.208 166 Q C 0.298 176.384 176.000 0.143 0.000 0.981 166 Q CA 0.944 56.825 55.803 0.131 0.000 0.876 166 Q CB 0.195 29.063 28.738 0.216 0.000 0.921 166 Q HN 0.247 nan 8.270 nan 0.000 0.446 167 S N -1.117 114.694 115.700 0.185 0.000 2.575 167 S HA 0.575 5.034 4.470 -0.017 0.000 0.278 167 S C -1.930 172.830 174.600 0.267 0.000 1.139 167 S CA -0.834 57.528 58.200 0.269 0.000 0.954 167 S CB 2.031 65.406 63.200 0.292 0.000 1.054 167 S HN 0.363 nan 8.310 nan 0.000 0.483 168 C N 4.276 123.686 119.300 0.183 0.000 2.607 168 C HA 0.532 4.982 4.460 -0.017 0.000 0.350 168 C C -1.249 173.479 174.990 -0.436 0.000 1.101 168 C CA -0.649 58.399 59.018 0.050 0.000 1.282 168 C CB 1.046 28.951 27.740 0.275 0.000 1.825 168 C HN 0.969 nan 8.230 nan 0.000 0.460 169 D N 4.133 124.436 120.400 -0.162 0.000 2.374 169 D HA 0.181 4.810 4.640 -0.017 0.000 0.240 169 D C 1.144 177.462 176.300 0.031 0.000 1.229 169 D CA 0.121 54.065 54.000 -0.094 0.000 0.895 169 D CB 1.391 42.355 40.800 0.273 0.000 1.046 169 D HN 0.456 nan 8.370 nan 0.000 0.498 170 V N 4.666 124.565 119.914 -0.024 0.000 2.332 170 V HA -0.226 3.884 4.120 -0.017 0.000 0.248 170 V C 2.031 178.242 176.094 0.196 0.000 1.055 170 V CA 1.350 63.676 62.300 0.044 0.000 1.038 170 V CB -0.736 31.056 31.823 -0.051 0.000 0.651 170 V HN 0.536 nan 8.190 nan 0.000 0.450 171 F N -0.490 119.551 119.950 0.153 0.000 2.149 171 F HA -0.031 4.485 4.527 -0.018 0.000 0.294 171 F C 1.985 177.889 175.800 0.174 0.000 1.095 171 F CA 1.484 59.599 58.000 0.192 0.000 1.276 171 F CB -0.064 39.051 39.000 0.192 0.000 1.023 171 F HN 0.040 nan 8.300 nan 0.000 0.480 172 L N -0.273 121.234 121.223 0.472 0.000 2.130 172 L HA 0.265 4.595 4.340 -0.017 0.000 0.200 172 L C 2.435 179.417 176.870 0.186 0.000 1.075 172 L CA 2.100 57.139 54.840 0.332 0.000 0.768 172 L CB -1.439 40.852 42.059 0.387 0.000 0.933 172 L HN 0.190 nan 8.230 nan 0.000 0.451 173 G N -1.277 107.640 108.800 0.194 0.000 2.459 173 G HA2 -0.116 3.834 3.960 -0.017 0.000 0.213 173 G HA3 -0.116 3.834 3.960 -0.017 0.000 0.213 173 G C 1.489 176.487 174.900 0.163 0.000 1.155 173 G CA 0.532 45.732 45.100 0.166 0.000 0.811 173 G HN 0.282 nan 8.290 nan 0.000 0.534 174 L N 1.905 123.191 121.223 0.105 0.000 1.990 174 L HA 0.021 4.350 4.340 -0.017 0.000 0.213 174 L C 0.035 176.838 176.870 -0.111 0.000 1.072 174 L CA 2.034 56.876 54.840 0.003 0.000 0.755 174 L CB -1.226 40.812 42.059 -0.036 0.000 0.889 174 L HN 0.070 nan 8.230 nan 0.000 0.432 175 P HA -0.233 nan 4.420 nan 0.000 0.215 175 P C 1.752 178.945 177.300 -0.177 0.000 1.157 175 P CA 1.576 64.457 63.100 -0.365 0.000 0.874 175 P CB -0.258 31.201 31.700 -0.402 0.000 0.790 176 F N 0.706 120.566 119.950 -0.150 0.000 2.069 176 F HA -0.230 4.287 4.527 -0.017 0.000 0.298 176 F C 1.862 177.625 175.800 -0.062 0.000 1.113 176 F CA 1.840 59.793 58.000 -0.079 0.000 1.214 176 F CB -1.178 37.823 39.000 0.001 0.000 0.978 176 F HN -0.113 nan 8.300 nan 0.000 0.474 177 N N 0.368 119.266 118.700 0.329 0.000 2.069 177 N HA -0.229 4.501 4.740 -0.017 0.000 0.191 177 N C 1.982 177.557 175.510 0.108 0.000 1.031 177 N CA 1.851 55.069 53.050 0.280 0.000 0.852 177 N CB -0.287 38.396 38.487 0.326 0.000 1.018 177 N HN 0.296 nan 8.380 nan 0.000 0.423 178 I N 1.146 121.679 120.570 -0.061 0.000 2.127 178 I HA -0.292 3.867 4.170 -0.017 0.000 0.241 178 I C 2.545 178.347 176.117 -0.525 0.000 1.075 178 I CA 1.097 62.252 61.300 -0.242 0.000 1.334 178 I CB -0.526 37.240 38.000 -0.391 0.000 1.040 178 I HN 0.191 nan 8.210 nan 0.000 0.405 179 A N -0.057 122.462 122.820 -0.503 0.000 1.902 179 A HA -0.253 4.057 4.320 -0.017 0.000 0.217 179 A C 2.512 179.856 177.584 -0.399 0.000 1.181 179 A CA 2.262 53.954 52.037 -0.576 0.000 0.623 179 A CB -0.896 17.850 19.000 -0.422 0.000 0.818 179 A HN 0.422 nan 8.150 nan 0.000 0.443 180 S N -1.590 113.904 115.700 -0.343 0.000 2.359 180 S HA -0.220 4.240 4.470 -0.017 0.000 0.223 180 S C 1.910 176.292 174.600 -0.363 0.000 1.039 180 S CA 1.876 59.893 58.200 -0.306 0.000 1.042 180 S CB -0.557 62.531 63.200 -0.188 0.000 0.915 180 S HN 0.610 nan 8.310 nan 0.000 0.439 181 Y N 1.348 121.427 120.300 -0.369 0.000 2.373 181 Y HA 0.174 4.713 4.550 -0.018 0.000 0.293 181 Y C 2.607 178.173 175.900 -0.557 0.000 1.129 181 Y CA 0.694 58.525 58.100 -0.448 0.000 1.226 181 Y CB -0.526 37.636 38.460 -0.496 0.000 1.000 181 Y HN 0.393 nan 8.280 nan 0.000 0.549 182 A N -0.455 121.996 122.820 -0.615 0.000 1.930 182 A HA -0.157 4.152 4.320 -0.017 0.000 0.217 182 A C 2.076 179.670 177.584 0.017 0.000 1.175 182 A CA 1.368 53.121 52.037 -0.473 0.000 0.627 182 A CB -0.863 17.668 19.000 -0.782 0.000 0.815 182 A HN 0.405 nan 8.150 nan 0.000 0.443 183 L N -0.520 120.707 121.223 0.007 0.000 2.141 183 L HA -0.032 4.298 4.340 -0.017 0.000 0.209 183 L C 2.113 178.949 176.870 -0.055 0.000 1.094 183 L CA 1.305 56.153 54.840 0.013 0.000 0.763 183 L CB -0.365 41.560 42.059 -0.222 0.000 0.908 183 L HN 0.419 nan 8.230 nan 0.000 0.437 184 L N -1.521 119.648 121.223 -0.090 0.000 2.093 184 L HA -0.129 4.200 4.340 -0.017 0.000 0.208 184 L C 2.395 179.306 176.870 0.068 0.000 1.085 184 L CA 1.327 56.141 54.840 -0.044 0.000 0.755 184 L CB -0.336 41.677 42.059 -0.077 0.000 0.904 184 L HN 0.138 nan 8.230 nan 0.000 0.435 185 V N -0.100 119.890 119.914 0.126 0.000 2.287 185 V HA -0.331 3.778 4.120 -0.017 0.000 0.248 185 V C 2.568 178.709 176.094 0.078 0.000 1.053 185 V CA 1.778 64.184 62.300 0.178 0.000 1.027 185 V CB -0.867 31.050 31.823 0.156 0.000 0.646 185 V HN 0.511 nan 8.190 nan 0.000 0.447 186 H N -0.848 118.255 119.070 0.055 0.000 2.319 186 H HA -0.164 4.382 4.556 -0.017 0.000 0.299 186 H C 2.427 177.771 175.328 0.025 0.000 1.092 186 H CA 2.179 58.262 56.048 0.058 0.000 1.302 186 H CB -0.174 29.634 29.762 0.077 0.000 1.373 186 H HN 0.363 nan 8.280 nan 0.000 0.497 187 M N -0.364 119.283 119.600 0.078 0.000 2.108 187 M HA -0.205 4.264 4.480 -0.017 0.000 0.261 187 M C 2.506 178.788 176.300 -0.029 0.000 1.066 187 M CA 1.303 56.553 55.300 -0.084 0.000 1.107 187 M CB -0.111 32.253 32.600 -0.393 0.000 1.356 187 M HN 0.177 nan 8.290 nan 0.000 0.406 188 M N 0.031 119.593 119.600 -0.063 0.000 2.065 188 M HA -0.167 4.303 4.480 -0.017 0.000 0.259 188 M C 2.539 178.790 176.300 -0.082 0.000 1.071 188 M CA 2.115 57.335 55.300 -0.132 0.000 1.109 188 M CB -1.432 31.009 32.600 -0.265 0.000 1.313 188 M HN 0.364 nan 8.290 nan 0.000 0.408 189 A N -0.590 122.204 122.820 -0.042 0.000 1.940 189 A HA -0.245 4.064 4.320 -0.017 0.000 0.219 189 A C 2.126 179.715 177.584 0.009 0.000 1.176 189 A CA 2.026 54.049 52.037 -0.023 0.000 0.631 189 A CB -0.872 18.111 19.000 -0.027 0.000 0.814 189 A HN 0.662 nan 8.150 nan 0.000 0.446 190 Q N -1.012 118.820 119.800 0.053 0.000 2.050 190 Q HA -0.202 4.128 4.340 -0.017 0.000 0.202 190 Q C 1.962 177.996 176.000 0.056 0.000 0.980 190 Q CA 1.493 57.344 55.803 0.081 0.000 0.840 190 Q CB -0.122 28.713 28.738 0.162 0.000 0.898 190 Q HN 0.657 nan 8.270 nan 0.000 0.424 191 Q N -1.002 118.831 119.800 0.055 0.000 2.436 191 Q HA -0.067 4.263 4.340 -0.017 0.000 0.209 191 Q C 1.410 177.398 176.000 -0.019 0.000 0.965 191 Q CA 0.654 56.469 55.803 0.019 0.000 0.910 191 Q CB 0.230 28.975 28.738 0.012 0.000 0.980 191 Q HN 0.420 nan 8.270 nan 0.000 0.491 192 C N 0.790 120.073 119.300 -0.028 0.000 2.974 192 C HA 0.116 4.566 4.460 -0.017 0.000 0.282 192 C C -0.028 174.947 174.990 -0.025 0.000 1.292 192 C CA -0.698 58.297 59.018 -0.040 0.000 1.710 192 C CB -0.364 27.337 27.740 -0.065 0.000 2.036 192 C HN 0.429 nan 8.230 nan 0.000 0.629 193 D N 1.440 121.834 120.400 -0.011 0.000 2.737 193 D HA -0.150 4.480 4.640 -0.017 0.000 0.238 193 D C -0.455 175.841 176.300 -0.006 0.000 1.157 193 D CA 0.983 54.980 54.000 -0.005 0.000 0.694 193 D CB -0.806 39.990 40.800 -0.008 0.000 1.021 193 D HN 0.479 nan 8.370 nan 0.000 0.420 194 L N -0.116 121.104 121.223 -0.005 0.000 2.371 194 L HA 0.408 4.738 4.340 -0.017 0.000 0.262 194 L C 0.584 177.456 176.870 0.002 0.000 1.006 194 L CA -0.858 53.980 54.840 -0.004 0.000 0.818 194 L CB 2.497 44.549 42.059 -0.012 0.000 1.354 194 L HN -0.110 nan 8.230 nan 0.000 0.415 195 E N 0.430 120.635 120.200 0.007 0.000 2.319 195 E HA 0.366 4.706 4.350 -0.017 0.000 0.268 195 E C -0.791 175.806 176.600 -0.004 0.000 1.050 195 E CA -0.751 55.653 56.400 0.007 0.000 0.878 195 E CB 1.872 31.583 29.700 0.019 0.000 1.066 195 E HN 0.391 nan 8.360 nan 0.000 0.406 196 V N 1.784 121.671 119.914 -0.044 0.000 2.637 196 V HA 0.475 4.585 4.120 -0.017 0.000 0.296 196 V C 0.554 176.654 176.094 0.010 0.000 1.046 196 V CA 0.342 62.596 62.300 -0.076 0.000 1.066 196 V CB 0.882 32.530 31.823 -0.292 0.000 0.968 196 V HN 0.751 nan 8.190 nan 0.000 0.483 197 G N 3.486 112.323 108.800 0.061 0.000 3.434 197 G HA2 0.337 4.287 3.960 -0.017 0.000 0.192 197 G HA3 0.337 4.287 3.960 -0.017 0.000 0.192 197 G C -0.462 174.507 174.900 0.115 0.000 1.704 197 G CA -0.286 44.872 45.100 0.097 0.000 0.936 197 G HN 0.732 nan 8.290 nan 0.000 0.623 198 D N -0.258 120.221 120.400 0.131 0.000 2.185 198 D HA 0.411 5.040 4.640 -0.017 0.000 0.247 198 D C -1.450 174.978 176.300 0.213 0.000 1.027 198 D CA -0.286 53.800 54.000 0.144 0.000 0.861 198 D CB 2.416 43.254 40.800 0.063 0.000 1.202 198 D HN 0.055 nan 8.370 nan 0.000 0.453 199 F N 2.456 122.484 119.950 0.130 0.000 2.361 199 F HA 0.346 4.862 4.527 -0.018 0.000 0.364 199 F C -1.028 174.890 175.800 0.197 0.000 1.120 199 F CA -0.704 57.382 58.000 0.142 0.000 1.102 199 F CB 0.743 39.814 39.000 0.119 0.000 1.183 199 F HN -0.038 nan 8.300 nan 0.000 0.476 200 V N 7.050 126.658 119.914 -0.510 0.000 2.370 200 V HA 0.147 4.257 4.120 -0.017 0.000 0.283 200 V C -0.994 174.702 176.094 -0.663 0.000 1.023 200 V CA -0.744 61.291 62.300 -0.442 0.000 0.857 200 V CB 1.132 32.796 31.823 -0.265 0.000 0.985 200 V HN 0.834 nan 8.190 nan 0.000 0.443 201 W N 4.839 125.784 121.300 -0.591 0.000 2.349 201 W HA 0.643 5.294 4.660 -0.014 0.000 0.309 201 W C -0.148 176.225 176.519 -0.244 0.000 1.083 201 W CA -0.044 57.054 57.345 -0.412 0.000 1.224 201 W CB 1.476 30.868 29.460 -0.113 0.000 1.256 201 W HN 0.551 nan 8.180 nan 0.000 0.461 202 T N 4.809 118.692 114.554 -1.119 0.000 2.841 202 T HA 0.713 5.053 4.350 -0.017 0.000 0.283 202 T C -0.250 173.413 174.700 -1.728 0.000 1.000 202 T CA -0.569 60.878 62.100 -1.088 0.000 0.977 202 T CB 1.532 70.041 68.868 -0.598 0.000 0.979 202 T HN 0.581 nan 8.240 nan 0.000 0.446 203 G N 0.316 108.230 108.800 -1.477 0.000 2.563 203 G HA2 0.629 4.578 3.960 -0.017 0.000 0.302 203 G HA3 0.629 4.578 3.960 -0.017 0.000 0.302 203 G C 0.378 174.828 174.900 -0.749 0.000 1.301 203 G CA -0.472 43.942 45.100 -1.144 0.000 0.965 203 G HN 0.825 nan 8.290 nan 0.000 0.480 204 G N -0.459 107.993 108.800 -0.579 0.000 2.568 204 G HA2 0.158 4.107 3.960 -0.017 0.000 0.212 204 G HA3 0.158 4.107 3.960 -0.017 0.000 0.212 204 G C 0.026 174.949 174.900 0.037 0.000 1.821 204 G CA 0.147 45.029 45.100 -0.364 0.000 0.904 204 G HN 0.562 nan 8.290 nan 0.000 0.566 205 D N 1.802 122.395 120.400 0.322 0.000 2.416 205 D HA 0.217 4.846 4.640 -0.017 0.000 0.240 205 D C -0.386 176.120 176.300 0.344 0.000 1.250 205 D CA 0.104 54.335 54.000 0.384 0.000 0.967 205 D CB -0.171 40.818 40.800 0.314 0.000 1.059 205 D HN -0.031 nan 8.370 nan 0.000 0.512 206 T N 5.411 120.112 114.554 0.245 0.000 2.733 206 T HA 0.257 4.597 4.350 -0.017 0.000 0.294 206 T C 0.139 174.909 174.700 0.117 0.000 0.956 206 T CA -0.588 61.605 62.100 0.155 0.000 0.987 206 T CB 0.680 69.651 68.868 0.172 0.000 0.920 206 T HN 0.427 nan 8.240 nan 0.000 0.470 207 H N 1.782 120.866 119.070 0.024 0.000 2.941 207 H HA 0.728 5.274 4.556 -0.017 0.000 0.344 207 H C -1.575 173.712 175.328 -0.067 0.000 1.235 207 H CA -1.487 54.526 56.048 -0.058 0.000 1.149 207 H CB 1.268 30.943 29.762 -0.145 0.000 1.885 207 H HN 0.362 nan 8.280 nan 0.000 0.558 208 L N 1.483 122.728 121.223 0.037 0.000 2.410 208 L HA 0.289 4.619 4.340 -0.017 0.000 0.270 208 L C -1.133 175.715 176.870 -0.037 0.000 0.983 208 L CA -0.991 53.874 54.840 0.042 0.000 0.822 208 L CB 2.046 44.136 42.059 0.053 0.000 1.285 208 L HN 0.497 nan 8.230 nan 0.000 0.409 209 Y N 1.000 121.304 120.300 0.007 0.000 2.359 209 Y HA -0.042 4.497 4.550 -0.018 0.000 0.330 209 Y C 1.744 177.575 175.900 -0.114 0.000 1.143 209 Y CA 0.452 58.471 58.100 -0.135 0.000 1.318 209 Y CB 1.498 39.692 38.460 -0.443 0.000 1.234 209 Y HN 0.743 nan 8.280 nan 0.000 0.522 210 S N 0.938 116.688 115.700 0.083 0.000 2.407 210 S HA -0.271 4.189 4.470 -0.017 0.000 0.235 210 S C 1.139 175.773 174.600 0.056 0.000 1.036 210 S CA 1.605 59.839 58.200 0.056 0.000 1.013 210 S CB -0.438 62.791 63.200 0.048 0.000 0.820 210 S HN 0.842 nan 8.310 nan 0.000 0.476 211 N N 0.713 119.435 118.700 0.038 0.000 2.389 211 N HA 0.004 4.734 4.740 -0.017 0.000 0.237 211 N C 0.143 175.755 175.510 0.169 0.000 1.148 211 N CA -0.008 53.075 53.050 0.055 0.000 0.854 211 N CB -0.783 37.717 38.487 0.022 0.000 1.115 211 N HN 0.709 nan 8.380 nan 0.000 0.492 212 H N -0.845 118.199 119.070 -0.042 0.000 3.230 212 H HA 0.264 4.811 4.556 -0.016 0.000 0.259 212 H C 1.163 176.389 175.328 -0.170 0.000 1.195 212 H CA -0.534 55.402 56.048 -0.187 0.000 1.112 212 H CB 0.742 30.376 29.762 -0.214 0.000 1.638 212 H HN 0.031 nan 8.280 nan 0.000 0.624 213 M N 0.660 120.293 119.600 0.056 0.000 2.080 213 M HA -0.165 4.305 4.480 -0.017 0.000 0.260 213 M C 1.290 177.656 176.300 0.109 0.000 1.068 213 M CA 1.473 56.803 55.300 0.050 0.000 1.109 213 M CB -0.532 32.144 32.600 0.126 0.000 1.342 213 M HN 0.324 nan 8.290 nan 0.000 0.405 214 D N 0.065 120.530 120.400 0.108 0.000 2.117 214 D HA -0.157 4.473 4.640 -0.017 0.000 0.197 214 D C 2.108 178.447 176.300 0.066 0.000 0.987 214 D CA 1.209 55.283 54.000 0.123 0.000 0.829 214 D CB -0.279 40.556 40.800 0.058 0.000 0.961 214 D HN 0.379 nan 8.370 nan 0.000 0.460 215 Q N 0.101 119.863 119.800 -0.064 0.000 2.124 215 Q HA -0.066 4.264 4.340 -0.017 0.000 0.202 215 Q C 2.234 178.284 176.000 0.083 0.000 0.977 215 Q CA 1.306 57.051 55.803 -0.097 0.000 0.850 215 Q CB -0.546 27.862 28.738 -0.550 0.000 0.901 215 Q HN 0.190 nan 8.270 nan 0.000 0.429 216 T N -0.325 114.231 114.554 0.002 0.000 2.674 216 T HA -0.168 4.171 4.350 -0.017 0.000 0.265 216 T C 1.368 176.072 174.700 0.008 0.000 1.039 216 T CA 1.759 63.905 62.100 0.077 0.000 1.150 216 T CB -0.449 68.372 68.868 -0.078 0.000 0.864 216 T HN 0.430 nan 8.240 nan 0.000 0.427 217 H N 0.531 119.637 119.070 0.060 0.000 2.387 217 H HA 0.042 4.587 4.556 -0.018 0.000 0.299 217 H C 2.283 177.640 175.328 0.049 0.000 1.099 217 H CA 1.004 57.077 56.048 0.042 0.000 1.315 217 H CB -0.186 29.591 29.762 0.027 0.000 1.380 217 H HN 0.075 nan 8.280 nan 0.000 0.513 218 L N 0.831 122.160 121.223 0.177 0.000 2.046 218 L HA -0.229 4.101 4.340 -0.017 0.000 0.208 218 L C 2.171 179.107 176.870 0.111 0.000 1.077 218 L CA 1.887 56.804 54.840 0.128 0.000 0.747 218 L CB -0.568 41.557 42.059 0.110 0.000 0.896 218 L HN 0.423 nan 8.230 nan 0.000 0.432 219 Q N -0.686 119.191 119.800 0.128 0.000 2.123 219 Q HA -0.210 4.120 4.340 -0.017 0.000 0.199 219 Q C 2.093 178.113 176.000 0.033 0.000 0.966 219 Q CA 0.894 56.746 55.803 0.082 0.000 0.845 219 Q CB -0.004 28.807 28.738 0.121 0.000 0.907 219 Q HN 0.400 nan 8.270 nan 0.000 0.439 220 L N 0.841 122.090 121.223 0.044 0.000 2.549 220 L HA -0.091 4.239 4.340 -0.017 0.000 0.230 220 L C 1.939 178.827 176.870 0.031 0.000 1.162 220 L CA 1.707 56.557 54.840 0.016 0.000 0.834 220 L CB -0.294 41.769 42.059 0.007 0.000 0.947 220 L HN 0.327 nan 8.230 nan 0.000 0.452 221 S N -2.613 113.116 115.700 0.047 0.000 2.511 221 S HA 0.173 4.632 4.470 -0.017 0.000 0.214 221 S C 1.050 175.675 174.600 0.042 0.000 0.997 221 S CA -0.528 57.703 58.200 0.051 0.000 0.908 221 S CB 0.138 63.378 63.200 0.067 0.000 0.803 221 S HN 0.252 nan 8.310 nan 0.000 0.504 222 R N 1.751 122.256 120.500 0.008 0.000 2.560 222 R HA 0.448 4.778 4.340 -0.017 0.000 0.270 222 R C -0.217 176.055 176.300 -0.047 0.000 1.074 222 R CA -0.151 55.933 56.100 -0.027 0.000 1.140 222 R CB 0.389 30.518 30.300 -0.284 0.000 1.073 222 R HN 0.240 nan 8.270 nan 0.000 0.527 223 E N 2.356 122.579 120.200 0.038 0.000 2.175 223 E HA 0.242 4.582 4.350 -0.017 0.000 0.278 223 E C -2.292 174.334 176.600 0.043 0.000 0.969 223 E CA -2.182 54.249 56.400 0.052 0.000 0.796 223 E CB 1.563 31.324 29.700 0.100 0.000 1.104 223 E HN 0.299 nan 8.360 nan 0.000 0.395 224 P HA 0.007 nan 4.420 nan 0.000 0.264 224 P C -0.196 177.157 177.300 0.089 0.000 1.193 224 P CA 0.213 63.333 63.100 0.035 0.000 0.763 224 P CB 0.556 32.283 31.700 0.045 0.000 0.810 225 R N 4.380 124.948 120.500 0.113 0.000 2.553 225 R HA 0.444 4.774 4.340 -0.017 0.000 0.263 225 R C -2.025 174.331 176.300 0.094 0.000 1.066 225 R CA -2.025 54.142 56.100 0.111 0.000 1.135 225 R CB -0.692 29.676 30.300 0.114 0.000 1.148 225 R HN 0.391 nan 8.270 nan 0.000 0.558 226 P HA 0.065 nan 4.420 nan 0.000 0.269 226 P C -0.201 177.165 177.300 0.110 0.000 1.215 226 P CA -0.011 63.140 63.100 0.085 0.000 0.780 226 P CB 0.569 32.311 31.700 0.070 0.000 0.898 227 L N 3.581 124.871 121.223 0.111 0.000 2.417 227 L HA 0.262 4.592 4.340 -0.017 0.000 0.268 227 L C -1.243 175.710 176.870 0.138 0.000 1.158 227 L CA -1.763 53.155 54.840 0.129 0.000 0.819 227 L CB 0.143 42.267 42.059 0.108 0.000 1.112 227 L HN 0.356 nan 8.230 nan 0.000 0.458 228 P HA 0.146 nan 4.420 nan 0.000 0.289 228 P C -1.411 175.946 177.300 0.094 0.000 1.299 228 P CA -0.633 62.550 63.100 0.137 0.000 0.766 228 P CB 0.921 32.712 31.700 0.152 0.000 1.226 229 K N 0.545 120.967 120.400 0.036 0.000 2.376 229 K HA 0.352 4.662 4.320 -0.017 0.000 0.257 229 K C -0.784 175.749 176.600 -0.113 0.000 0.939 229 K CA -0.826 55.465 56.287 0.007 0.000 0.809 229 K CB 0.922 33.433 32.500 0.018 0.000 1.121 229 K HN 0.326 nan 8.250 nan 0.000 0.425 230 L N 7.730 128.828 121.223 -0.208 0.000 2.290 230 L HA 0.441 4.771 4.340 -0.017 0.000 0.284 230 L C -0.644 176.072 176.870 -0.256 0.000 1.078 230 L CA -0.330 54.242 54.840 -0.447 0.000 0.815 230 L CB 0.550 42.059 42.059 -0.918 0.000 1.162 230 L HN 0.836 nan 8.230 nan 0.000 0.435 231 I N 4.360 124.812 120.570 -0.197 0.000 2.608 231 I HA 0.486 4.645 4.170 -0.017 0.000 0.295 231 I C -1.159 174.902 176.117 -0.093 0.000 1.049 231 I CA -0.877 60.360 61.300 -0.105 0.000 1.063 231 I CB 2.350 40.304 38.000 -0.076 0.000 1.248 231 I HN 0.496 nan 8.210 nan 0.000 0.424 232 I N 6.527 127.058 120.570 -0.066 0.000 2.328 232 I HA 0.293 4.453 4.170 -0.017 0.000 0.287 232 I C 0.880 176.918 176.117 -0.131 0.000 1.012 232 I CA -0.677 60.550 61.300 -0.121 0.000 1.195 232 I CB 1.565 39.547 38.000 -0.030 0.000 1.350 232 I HN 0.734 nan 8.210 nan 0.000 0.464 233 K N 5.757 126.048 120.400 -0.182 0.000 2.360 233 K HA -0.072 4.238 4.320 -0.017 0.000 0.201 233 K C 0.586 177.107 176.600 -0.132 0.000 1.046 233 K CA 0.888 57.090 56.287 -0.141 0.000 0.945 233 K CB 0.095 32.508 32.500 -0.145 0.000 0.750 233 K HN 0.662 nan 8.250 nan 0.000 0.464 234 R N -0.416 119.986 120.500 -0.163 0.000 2.747 234 R HA 0.290 4.620 4.340 -0.017 0.000 0.272 234 R C -1.636 174.563 176.300 -0.168 0.000 1.032 234 R CA -1.054 54.956 56.100 -0.150 0.000 0.896 234 R CB 0.893 31.096 30.300 -0.161 0.000 1.253 234 R HN -0.226 nan 8.270 nan 0.000 0.461 235 K N 1.740 122.045 120.400 -0.159 0.000 2.478 235 K HA 0.387 4.697 4.320 -0.017 0.000 0.236 235 K C -2.357 174.100 176.600 -0.239 0.000 1.021 235 K CA -1.777 54.409 56.287 -0.170 0.000 1.010 235 K CB 1.236 33.684 32.500 -0.085 0.000 1.331 235 K HN 0.381 nan 8.250 nan 0.000 0.470 236 P HA -0.054 nan 4.420 nan 0.000 0.271 236 P C 0.119 177.279 177.300 -0.235 0.000 1.233 236 P CA -0.110 62.747 63.100 -0.405 0.000 0.795 236 P CB 0.653 31.894 31.700 -0.764 0.000 0.936 237 E N -0.522 119.591 120.200 -0.144 0.000 2.358 237 E HA -0.026 4.314 4.350 -0.017 0.000 0.195 237 E C 0.304 176.873 176.600 -0.051 0.000 1.010 237 E CA 0.529 56.884 56.400 -0.075 0.000 0.856 237 E CB 0.215 29.893 29.700 -0.036 0.000 0.795 237 E HN 0.527 nan 8.360 nan 0.000 0.504 238 S N -1.468 114.195 115.700 -0.061 0.000 2.656 238 S HA 0.167 4.626 4.470 -0.017 0.000 0.273 238 S C 0.317 174.901 174.600 -0.027 0.000 1.168 238 S CA -0.836 57.344 58.200 -0.033 0.000 0.817 238 S CB 0.753 63.983 63.200 0.051 0.000 1.146 238 S HN 0.010 nan 8.310 nan 0.000 0.475 239 I N 0.196 120.675 120.570 -0.151 0.000 2.916 239 I HA 0.228 4.388 4.170 -0.017 0.000 0.267 239 I C 0.359 176.420 176.117 -0.094 0.000 1.263 239 I CA 0.893 62.131 61.300 -0.104 0.000 1.471 239 I CB -0.569 37.163 38.000 -0.446 0.000 1.089 239 I HN 0.626 nan 8.210 nan 0.000 0.468 240 F N -0.529 119.556 119.950 0.225 0.000 2.664 240 F HA 0.243 4.760 4.527 -0.017 0.000 0.303 240 F C 1.259 177.155 175.800 0.159 0.000 1.092 240 F CA -0.206 57.905 58.000 0.186 0.000 1.305 240 F CB -0.272 38.798 39.000 0.117 0.000 1.054 240 F HN 0.041 nan 8.300 nan 0.000 0.565 241 D N -0.958 119.578 120.400 0.228 0.000 2.501 241 D HA 0.045 4.674 4.640 -0.017 0.000 0.226 241 D C -0.280 176.012 176.300 -0.013 0.000 1.198 241 D CA 0.123 54.176 54.000 0.087 0.000 0.830 241 D CB 0.150 40.944 40.800 -0.010 0.000 1.014 241 D HN 0.135 nan 8.370 nan 0.000 0.496 242 Y N 0.972 121.332 120.300 0.100 0.000 2.304 242 Y HA 0.321 4.860 4.550 -0.017 0.000 0.327 242 Y C 1.117 177.098 175.900 0.134 0.000 1.209 242 Y CA -0.022 58.124 58.100 0.077 0.000 1.299 242 Y CB 0.978 39.548 38.460 0.185 0.000 1.249 242 Y HN -0.388 nan 8.280 nan 0.000 0.519 243 R N 1.563 122.190 120.500 0.212 0.000 2.807 243 R HA 0.223 4.553 4.340 -0.017 0.000 0.276 243 R C 0.401 176.867 176.300 0.276 0.000 0.979 243 R CA -0.851 55.398 56.100 0.249 0.000 0.928 243 R CB 1.149 31.543 30.300 0.156 0.000 1.191 243 R HN 0.700 nan 8.270 nan 0.000 0.471 244 F N 3.088 123.164 119.950 0.211 0.000 2.063 244 F HA -0.332 4.185 4.527 -0.018 0.000 0.298 244 F C 2.270 178.141 175.800 0.119 0.000 1.105 244 F CA 2.482 60.564 58.000 0.137 0.000 1.215 244 F CB 0.126 39.152 39.000 0.043 0.000 0.972 244 F HN 0.665 nan 8.300 nan 0.000 0.483 245 E N -0.379 119.852 120.200 0.051 0.000 2.209 245 E HA -0.252 4.088 4.350 -0.017 0.000 0.196 245 E C 1.529 178.003 176.600 -0.210 0.000 0.993 245 E CA 1.548 57.894 56.400 -0.089 0.000 0.819 245 E CB -0.992 28.736 29.700 0.046 0.000 0.745 245 E HN 0.481 nan 8.360 nan 0.000 0.477 246 D N 0.433 120.666 120.400 -0.279 0.000 2.265 246 D HA -0.067 4.562 4.640 -0.017 0.000 0.208 246 D C 0.054 175.975 176.300 -0.630 0.000 0.977 246 D CA 0.757 54.473 54.000 -0.473 0.000 0.871 246 D CB -0.218 40.209 40.800 -0.621 0.000 0.925 246 D HN 0.176 nan 8.370 nan 0.000 0.485 247 F N 0.360 120.166 119.950 -0.241 0.000 2.422 247 F HA 0.378 4.895 4.527 -0.018 0.000 0.333 247 F C 0.658 176.254 175.800 -0.339 0.000 1.095 247 F CA -0.822 56.996 58.000 -0.303 0.000 1.038 247 F CB 1.481 40.254 39.000 -0.378 0.000 1.156 247 F HN -0.358 nan 8.300 nan 0.000 0.483 248 E N 2.706 122.833 120.200 -0.122 0.000 2.287 248 E HA 0.365 4.705 4.350 -0.017 0.000 0.274 248 E C -1.796 174.693 176.600 -0.185 0.000 0.896 248 E CA -0.836 55.473 56.400 -0.153 0.000 0.788 248 E CB 2.039 31.668 29.700 -0.118 0.000 1.244 248 E HN 0.564 nan 8.360 nan 0.000 0.408 249 I N 3.557 124.008 120.570 -0.200 0.000 2.428 249 I HA 0.227 4.387 4.170 -0.017 0.000 0.289 249 I C -0.458 175.602 176.117 -0.095 0.000 1.019 249 I CA 0.072 61.238 61.300 -0.224 0.000 1.351 249 I CB 1.217 39.059 38.000 -0.264 0.000 1.412 249 I HN 0.559 nan 8.210 nan 0.000 0.513 250 E N 5.395 125.554 120.200 -0.068 0.000 2.234 250 E HA 0.543 4.883 4.350 -0.017 0.000 0.266 250 E C 0.173 176.798 176.600 0.040 0.000 0.877 250 E CA -0.306 56.089 56.400 -0.007 0.000 0.758 250 E CB 1.123 30.810 29.700 -0.021 0.000 1.170 250 E HN 0.880 nan 8.360 nan 0.000 0.415 251 G N 3.437 112.276 108.800 0.065 0.000 2.149 251 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.235 251 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.235 251 G C -0.885 174.103 174.900 0.148 0.000 1.018 251 G CA 0.367 45.516 45.100 0.081 0.000 0.728 251 G HN 0.473 nan 8.290 nan 0.000 0.508 252 Y N 1.304 121.605 120.300 0.002 0.000 2.454 252 Y HA 0.560 5.105 4.550 -0.009 0.000 0.345 252 Y C -0.206 175.703 175.900 0.014 0.000 0.970 252 Y CA -1.799 56.307 58.100 0.010 0.000 1.204 252 Y CB 1.318 39.779 38.460 0.001 0.000 1.122 252 Y HN 0.133 nan 8.280 nan 0.000 0.514 253 D N 8.986 129.240 120.400 -0.244 0.000 2.441 253 D HA 0.324 4.954 4.640 -0.017 0.000 0.287 253 D C -2.878 173.221 176.300 -0.335 0.000 1.198 253 D CA -2.018 51.819 54.000 -0.272 0.000 0.894 253 D CB 0.882 41.617 40.800 -0.108 0.000 1.070 253 D HN 0.253 nan 8.370 nan 0.000 0.499 254 P HA 0.155 nan 4.420 nan 0.000 0.276 254 P C 0.005 177.256 177.300 -0.082 0.000 1.261 254 P CA -0.274 62.616 63.100 -0.350 0.000 0.800 254 P CB 1.136 32.492 31.700 -0.573 0.000 1.066 255 H N -0.346 118.646 119.070 -0.129 0.000 2.581 255 H HA 0.211 4.767 4.556 0.000 0.000 0.369 255 H C -1.770 173.516 175.328 -0.070 0.000 1.351 255 H CA -1.497 54.507 56.048 -0.073 0.000 1.434 255 H CB -0.368 29.374 29.762 -0.032 0.000 1.558 255 H HN 0.314 nan 8.280 nan 0.000 0.608 256 P HA -0.027 nan 4.420 nan 0.000 0.270 256 P C 0.157 177.482 177.300 0.042 0.000 1.227 256 P CA -0.044 63.081 63.100 0.042 0.000 0.788 256 P CB 0.267 31.992 31.700 0.042 0.000 0.926 257 G N 0.464 109.276 108.800 0.021 0.000 2.599 257 G HA2 0.509 4.459 3.960 -0.017 0.000 0.264 257 G HA3 0.509 4.459 3.960 -0.017 0.000 0.264 257 G C -0.775 174.158 174.900 0.056 0.000 1.200 257 G CA -0.519 44.589 45.100 0.013 0.000 0.896 257 G HN 0.419 nan 8.290 nan 0.000 0.536 258 I N 0.279 120.901 120.570 0.086 0.000 2.497 258 I HA 0.220 4.380 4.170 -0.017 0.000 0.284 258 I C -0.086 176.125 176.117 0.157 0.000 1.060 258 I CA -0.643 60.743 61.300 0.143 0.000 1.071 258 I CB 2.185 40.343 38.000 0.264 0.000 1.216 258 I HN 0.331 nan 8.210 nan 0.000 0.442 259 K N 4.113 124.562 120.400 0.081 0.000 2.382 259 K HA 0.530 4.840 4.320 -0.017 0.000 0.275 259 K C -0.034 176.549 176.600 -0.028 0.000 1.009 259 K CA -0.028 56.288 56.287 0.048 0.000 0.970 259 K CB 0.931 33.446 32.500 0.024 0.000 0.934 259 K HN 0.707 nan 8.250 nan 0.000 0.479 260 A N 5.499 128.290 122.820 -0.047 0.000 2.646 260 A HA 0.321 4.630 4.320 -0.017 0.000 0.312 260 A C -2.364 175.179 177.584 -0.068 0.000 1.245 260 A CA -1.434 50.433 52.037 -0.284 0.000 0.755 260 A CB 0.188 18.945 19.000 -0.405 0.000 1.132 260 A HN 0.521 nan 8.150 nan 0.000 0.458 261 P HA 0.374 nan 4.420 nan 0.000 0.270 261 P C -0.211 177.157 177.300 0.113 0.000 1.223 261 P CA 0.115 63.242 63.100 0.045 0.000 0.785 261 P CB 1.260 32.971 31.700 0.019 0.000 0.923 262 V N -2.532 117.388 119.914 0.009 0.000 2.876 262 V HA 0.836 4.946 4.120 -0.017 0.000 0.312 262 V C -0.203 175.832 176.094 -0.098 0.000 1.085 262 V CA -1.321 60.927 62.300 -0.086 0.000 0.945 262 V CB 1.244 33.000 31.823 -0.113 0.000 1.017 262 V HN 0.794 nan 8.190 nan 0.000 0.428 263 A N 3.857 126.594 122.820 -0.139 0.000 2.271 263 A HA 0.940 5.250 4.320 -0.017 0.000 0.288 263 A C -0.021 177.509 177.584 -0.091 0.000 1.094 263 A CA -0.331 51.651 52.037 -0.093 0.000 0.828 263 A CB 0.561 19.512 19.000 -0.081 0.000 1.091 263 A HN 1.642 nan 8.150 nan 0.000 0.493 264 I N 0.000 120.531 120.570 -0.065 0.000 2.984 264 I HA 0.000 4.160 4.170 -0.017 0.000 0.288 264 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 264 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494