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 3khx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MWKEKVQQYE DQIINDLKGL LAIESVRDDA KASEDAPVGP GPRKALDYMY DATA SEQUENCE EIAHRDGFTT HDVDHIAGRI EAGKGNDVLG ILCHVDVVPX XXXXXSNPFE DATA SEQUENCE PVVTEDAIIA RGTLDDKGPT IAAYYAIKIL EDMNVDWKKR IHMIIGTDEE DATA SEQUENCE SDWKcTDRYF KTEEMPTLGF APDAEFPcIH GEKGITTFDL VQNKLXXDQD DATA SEQUENCE EPDYELITFK SGERYNMVPD HAEARVLVKE NMTDVIQDFE YFLEQNHLQG DATA SEQUENCE DSTVDSGILV LTVEGKAVHG MDPSIGVNAG LYLLKFLASL NLDNNAQAFV DATA SEQUENCE AFSNRYLFNS DFGEKMGMKF HTDVMGDVTT NIGVITYDNE NAGLFGINLR DATA SEQUENCE YPEGFEFEKA MDRFANEIQQ YGFEVKLGKV QPPHYVDKND PFVQKLVTAY DATA SEQUENCE RNQTXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX QKNEYITKKQ DATA SEQUENCE LFNATSIYLE AIYSLCVEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.155 55.300 -0.242 0.000 0.988 1 M CB 0.000 32.304 32.600 -0.493 0.000 1.302 2 W N 2.272 123.539 121.300 -0.055 0.000 2.338 2 W HA -0.180 4.477 4.660 -0.004 0.000 0.304 2 W C 2.525 179.026 176.519 -0.030 0.000 1.212 2 W CA 2.279 59.592 57.345 -0.054 0.000 1.264 2 W CB -0.480 28.951 29.460 -0.049 0.000 1.142 2 W HN 0.493 nan 8.180 nan 0.000 0.512 3 K N 1.012 121.530 120.400 0.197 0.000 2.280 3 K HA -0.120 4.198 4.320 -0.003 0.000 0.202 3 K C 1.539 178.170 176.600 0.052 0.000 1.047 3 K CA 2.103 58.453 56.287 0.104 0.000 0.942 3 K CB -1.563 30.979 32.500 0.069 0.000 0.739 3 K HN 0.464 nan 8.250 nan 0.000 0.457 4 E N 1.589 121.809 120.200 0.032 0.000 2.016 4 E HA -0.118 4.230 4.350 -0.003 0.000 0.190 4 E C 2.307 178.925 176.600 0.029 0.000 0.985 4 E CA 1.471 57.870 56.400 -0.000 0.000 0.802 4 E CB -0.463 29.208 29.700 -0.049 0.000 0.762 4 E HN 0.588 nan 8.360 nan 0.000 0.448 5 K N 0.291 120.733 120.400 0.070 0.000 2.015 5 K HA -0.144 4.174 4.320 -0.003 0.000 0.220 5 K C 2.229 178.947 176.600 0.196 0.000 1.055 5 K CA 1.581 57.962 56.287 0.155 0.000 0.951 5 K CB -1.152 31.473 32.500 0.208 0.000 0.725 5 K HN 0.258 nan 8.250 nan 0.000 0.449 6 V N 0.883 120.877 119.914 0.133 0.000 2.278 6 V HA -0.377 3.742 4.120 -0.003 0.000 0.251 6 V C 2.833 178.889 176.094 -0.063 0.000 1.062 6 V CA 2.725 65.058 62.300 0.054 0.000 1.038 6 V CB -1.376 30.447 31.823 -0.002 0.000 0.646 6 V HN 0.631 nan 8.190 nan 0.000 0.447 7 Q N -0.621 119.114 119.800 -0.109 0.000 2.197 7 Q HA -0.401 3.937 4.340 -0.003 0.000 0.211 7 Q C 2.162 178.090 176.000 -0.121 0.000 0.993 7 Q CA 3.680 59.379 55.803 -0.173 0.000 0.883 7 Q CB -1.428 27.259 28.738 -0.085 0.000 0.916 7 Q HN 0.893 nan 8.270 nan 0.000 0.418 8 Q N -1.450 118.340 119.800 -0.016 0.000 2.291 8 Q HA 0.006 4.344 4.340 -0.003 0.000 0.205 8 Q C 1.553 177.453 176.000 -0.167 0.000 0.970 8 Q CA 1.355 57.111 55.803 -0.078 0.000 0.876 8 Q CB -0.496 28.197 28.738 -0.075 0.000 0.935 8 Q HN 1.001 nan 8.270 nan 0.000 0.455 9 Y N -0.226 120.025 120.300 -0.082 0.000 2.636 9 Y HA 0.226 4.774 4.550 -0.003 0.000 0.260 9 Y C 1.808 177.622 175.900 -0.143 0.000 1.177 9 Y CA -0.409 57.667 58.100 -0.039 0.000 1.209 9 Y CB 0.780 39.285 38.460 0.074 0.000 1.166 9 Y HN 0.417 nan 8.280 nan 0.000 0.531 10 E N 0.653 120.782 120.200 -0.118 0.000 2.049 10 E HA -0.229 4.120 4.350 -0.003 0.000 0.198 10 E C 0.949 177.619 176.600 0.117 0.000 1.007 10 E CA 1.760 58.079 56.400 -0.136 0.000 0.809 10 E CB 0.025 29.620 29.700 -0.175 0.000 0.749 10 E HN 0.532 nan 8.360 nan 0.000 0.450 11 D N 0.550 120.990 120.400 0.066 0.000 2.144 11 D HA -0.135 4.503 4.640 -0.003 0.000 0.200 11 D C 2.038 178.387 176.300 0.082 0.000 0.978 11 D CA 0.990 55.039 54.000 0.082 0.000 0.833 11 D CB -0.226 40.607 40.800 0.054 0.000 0.961 11 D HN 0.275 nan 8.370 nan 0.000 0.470 12 Q N 0.144 119.992 119.800 0.079 0.000 2.079 12 Q HA -0.032 4.306 4.340 -0.003 0.000 0.200 12 Q C 2.495 178.473 176.000 -0.037 0.000 0.974 12 Q CA 0.621 56.495 55.803 0.120 0.000 0.840 12 Q CB 0.073 28.990 28.738 0.299 0.000 0.898 12 Q HN 0.327 nan 8.270 nan 0.000 0.430 13 I N 0.863 121.260 120.570 -0.287 0.000 2.179 13 I HA -0.280 3.888 4.170 -0.003 0.000 0.242 13 I C 2.179 178.274 176.117 -0.037 0.000 1.088 13 I CA 1.000 62.056 61.300 -0.406 0.000 1.357 13 I CB -0.298 37.605 38.000 -0.162 0.000 1.051 13 I HN 0.239 nan 8.210 nan 0.000 0.409 14 I N 0.588 121.196 120.570 0.062 0.000 2.252 14 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 14 I C 2.145 178.306 176.117 0.073 0.000 1.102 14 I CA 1.470 62.811 61.300 0.068 0.000 1.385 14 I CB -1.333 36.722 38.000 0.091 0.000 1.064 14 I HN 0.326 nan 8.210 nan 0.000 0.414 15 N N 1.477 120.231 118.700 0.090 0.000 2.058 15 N HA -0.170 4.568 4.740 -0.003 0.000 0.191 15 N C 1.497 177.097 175.510 0.151 0.000 1.037 15 N CA 1.472 54.588 53.050 0.110 0.000 0.848 15 N CB -0.465 38.091 38.487 0.115 0.000 1.021 15 N HN 0.302 nan 8.380 nan 0.000 0.422 16 D N 0.522 121.036 120.400 0.190 0.000 2.144 16 D HA -0.109 4.529 4.640 -0.003 0.000 0.199 16 D C 2.009 178.467 176.300 0.262 0.000 0.984 16 D CA 0.319 54.480 54.000 0.269 0.000 0.834 16 D CB -0.306 40.684 40.800 0.318 0.000 0.955 16 D HN 0.123 nan 8.370 nan 0.000 0.465 17 L N 1.603 122.925 121.223 0.165 0.000 2.083 17 L HA -0.186 4.153 4.340 -0.003 0.000 0.209 17 L C 2.041 178.950 176.870 0.065 0.000 1.083 17 L CA 1.771 56.678 54.840 0.113 0.000 0.752 17 L CB -0.467 41.632 42.059 0.068 0.000 0.899 17 L HN 0.016 nan 8.230 nan 0.000 0.433 18 K N -1.447 118.990 120.400 0.061 0.000 2.103 18 K HA 0.003 4.321 4.320 -0.003 0.000 0.204 18 K C 2.043 178.631 176.600 -0.021 0.000 1.052 18 K CA 1.233 57.533 56.287 0.022 0.000 0.945 18 K CB -1.170 31.348 32.500 0.031 0.000 0.722 18 K HN 0.344 nan 8.250 nan 0.000 0.443 19 G N 2.284 111.088 108.800 0.007 0.000 2.442 19 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.219 19 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.219 19 G C 1.485 176.024 174.900 -0.601 0.000 1.141 19 G CA 0.538 45.546 45.100 -0.154 0.000 0.763 19 G HN 0.222 nan 8.290 nan 0.000 0.554 20 L N -0.546 120.380 121.223 -0.495 0.000 2.109 20 L HA 0.070 4.408 4.340 -0.003 0.000 0.207 20 L C 2.687 179.437 176.870 -0.200 0.000 1.086 20 L CA 0.473 55.036 54.840 -0.461 0.000 0.760 20 L CB -0.154 41.851 42.059 -0.091 0.000 0.910 20 L HN 0.137 nan 8.230 nan 0.000 0.437 21 L N 0.142 121.309 121.223 -0.094 0.000 2.083 21 L HA -0.128 4.211 4.340 -0.003 0.000 0.209 21 L C 2.633 179.517 176.870 0.022 0.000 1.083 21 L CA 1.942 56.773 54.840 -0.016 0.000 0.752 21 L CB -1.198 40.856 42.059 -0.009 0.000 0.899 21 L HN 0.210 nan 8.230 nan 0.000 0.433 22 A N -1.306 121.491 122.820 -0.039 0.000 2.206 22 A HA 0.078 4.396 4.320 -0.003 0.000 0.211 22 A C 1.175 178.739 177.584 -0.034 0.000 1.158 22 A CA 0.107 52.142 52.037 -0.002 0.000 0.761 22 A CB -0.611 18.370 19.000 -0.032 0.000 0.801 22 A HN 0.293 nan 8.150 nan 0.000 0.473 23 I N 1.847 122.356 120.570 -0.102 0.000 2.301 23 I HA 0.054 4.222 4.170 -0.003 0.000 0.292 23 I C 0.384 176.429 176.117 -0.121 0.000 1.046 23 I CA -0.311 60.909 61.300 -0.134 0.000 1.282 23 I CB 0.973 38.863 38.000 -0.184 0.000 1.409 23 I HN 0.413 nan 8.210 nan 0.000 0.484 24 E N 5.336 125.363 120.200 -0.288 0.000 1.999 24 E HA 0.044 4.392 4.350 -0.003 0.000 0.296 24 E C -0.177 176.220 176.600 -0.338 0.000 1.187 24 E CA -0.370 55.652 56.400 -0.630 0.000 1.229 24 E CB -0.074 28.883 29.700 -1.237 0.000 1.131 24 E HN 0.618 nan 8.360 nan 0.000 0.478 25 S N 1.759 117.374 115.700 -0.141 0.000 4.085 25 S HA 0.128 4.596 4.470 -0.003 0.000 0.189 25 S C 0.187 174.759 174.600 -0.046 0.000 1.392 25 S CA -0.725 57.426 58.200 -0.081 0.000 0.972 25 S CB 0.220 63.398 63.200 -0.037 0.000 1.482 25 S HN 0.379 nan 8.310 nan 0.000 0.446 26 V N 2.209 122.070 119.914 -0.089 0.000 2.481 26 V HA 0.394 4.512 4.120 -0.003 0.000 0.286 26 V C 0.545 176.613 176.094 -0.043 0.000 1.042 26 V CA -1.218 61.057 62.300 -0.041 0.000 0.928 26 V CB 1.435 33.224 31.823 -0.057 0.000 0.986 26 V HN 0.796 nan 8.190 nan 0.000 0.462 27 R N 4.019 124.507 120.500 -0.020 0.000 2.537 27 R HA 0.156 4.494 4.340 -0.003 0.000 0.280 27 R C -0.882 175.402 176.300 -0.026 0.000 1.058 27 R CA 0.046 56.133 56.100 -0.022 0.000 1.057 27 R CB 0.420 30.712 30.300 -0.013 0.000 0.973 27 R HN 0.778 nan 8.270 nan 0.000 0.438 28 D N 3.196 123.578 120.400 -0.030 0.000 2.517 28 D HA 0.098 4.736 4.640 -0.003 0.000 0.263 28 D C -0.221 176.065 176.300 -0.024 0.000 1.233 28 D CA -0.412 53.570 54.000 -0.030 0.000 0.849 28 D CB 0.679 41.454 40.800 -0.041 0.000 1.261 28 D HN 0.516 nan 8.370 nan 0.000 0.516 29 D N 1.331 121.719 120.400 -0.019 0.000 2.158 29 D HA -0.196 4.443 4.640 -0.003 0.000 0.197 29 D C 1.826 178.117 176.300 -0.016 0.000 0.995 29 D CA 1.214 55.205 54.000 -0.016 0.000 0.846 29 D CB 0.106 40.898 40.800 -0.012 0.000 0.941 29 D HN 0.515 nan 8.370 nan 0.000 0.456 30 A N 0.372 123.182 122.820 -0.017 0.000 2.070 30 A HA -0.161 4.158 4.320 -0.003 0.000 0.220 30 A C 1.891 179.464 177.584 -0.019 0.000 1.159 30 A CA 1.229 53.256 52.037 -0.016 0.000 0.656 30 A CB -0.147 18.844 19.000 -0.016 0.000 0.800 30 A HN 0.121 nan 8.150 nan 0.000 0.453 31 K N -0.950 119.437 120.400 -0.023 0.000 2.387 31 K HA 0.406 4.724 4.320 -0.003 0.000 0.203 31 K C 0.548 177.133 176.600 -0.026 0.000 1.030 31 K CA 0.217 56.489 56.287 -0.026 0.000 1.099 31 K CB 0.542 33.023 32.500 -0.033 0.000 0.863 31 K HN 0.436 nan 8.250 nan 0.000 0.529 32 A N 1.442 124.249 122.820 -0.021 0.000 2.346 32 A HA 0.438 4.756 4.320 -0.003 0.000 0.255 32 A C 0.403 177.977 177.584 -0.016 0.000 1.113 32 A CA 0.170 52.195 52.037 -0.019 0.000 0.798 32 A CB 0.334 19.326 19.000 -0.014 0.000 1.073 32 A HN 0.288 nan 8.150 nan 0.000 0.502 33 S N -3.315 112.378 115.700 -0.012 0.000 2.663 33 S HA 0.539 5.007 4.470 -0.003 0.000 0.264 33 S C 0.682 175.283 174.600 0.002 0.000 1.112 33 S CA 0.609 58.804 58.200 -0.008 0.000 0.823 33 S CB 0.320 63.511 63.200 -0.015 0.000 1.111 33 S HN 1.677 nan 8.310 nan 0.000 0.476 34 E N 0.817 121.022 120.200 0.009 0.000 2.070 34 E HA -0.199 4.149 4.350 -0.003 0.000 0.197 34 E C 1.278 177.906 176.600 0.047 0.000 1.004 34 E CA 2.118 58.536 56.400 0.029 0.000 0.805 34 E CB -1.324 28.394 29.700 0.031 0.000 0.744 34 E HN 0.704 nan 8.360 nan 0.000 0.451 35 D N -0.632 119.771 120.400 0.005 0.000 2.312 35 D HA 0.218 4.857 4.640 -0.003 0.000 0.211 35 D C 0.474 176.712 176.300 -0.104 0.000 0.964 35 D CA 1.210 55.169 54.000 -0.067 0.000 0.877 35 D CB 0.484 41.215 40.800 -0.114 0.000 0.924 35 D HN 0.475 nan 8.370 nan 0.000 0.515 36 A N 1.038 123.833 122.820 -0.041 0.000 3.007 36 A HA 0.331 4.649 4.320 -0.003 0.000 0.314 36 A C -2.091 175.486 177.584 -0.012 0.000 1.153 36 A CA -0.874 51.140 52.037 -0.037 0.000 0.780 36 A CB 1.184 20.150 19.000 -0.058 0.000 1.258 36 A HN -0.201 nan 8.150 nan 0.000 0.460 37 P HA -0.058 nan 4.420 nan 0.000 0.226 37 P C 0.903 178.201 177.300 -0.003 0.000 1.153 37 P CA 1.763 64.868 63.100 0.008 0.000 0.777 37 P CB 0.073 31.785 31.700 0.021 0.000 0.794 38 V N -5.273 114.635 119.914 -0.009 0.000 3.078 38 V HA 0.730 4.848 4.120 -0.003 0.000 0.344 38 V C 0.362 176.442 176.094 -0.023 0.000 1.409 38 V CA -0.136 62.155 62.300 -0.015 0.000 1.146 38 V CB -0.087 31.728 31.823 -0.013 0.000 1.126 38 V HN 0.261 nan 8.190 nan 0.000 0.513 39 G N 1.261 110.044 108.800 -0.028 0.000 2.539 39 G HA2 0.026 3.985 3.960 -0.003 0.000 0.686 39 G HA3 0.026 3.985 3.960 -0.003 0.000 0.686 39 G C -1.936 172.934 174.900 -0.050 0.000 1.258 39 G CA -0.127 44.949 45.100 -0.040 0.000 0.846 39 G HN 0.160 nan 8.290 nan 0.000 0.647 40 P HA -0.052 nan 4.420 nan 0.000 0.217 40 P C 2.090 179.345 177.300 -0.075 0.000 1.150 40 P CA 2.088 65.147 63.100 -0.067 0.000 0.832 40 P CB -0.214 31.446 31.700 -0.067 0.000 0.787 41 G N 1.499 110.247 108.800 -0.087 0.000 2.545 41 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.217 41 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.217 41 G C -0.703 174.148 174.900 -0.081 0.000 1.218 41 G CA 1.395 46.433 45.100 -0.103 0.000 0.787 41 G HN 0.259 nan 8.290 nan 0.000 0.571 42 P HA -0.119 nan 4.420 nan 0.000 0.215 42 P C 1.848 179.117 177.300 -0.052 0.000 1.153 42 P CA 1.605 64.679 63.100 -0.044 0.000 0.853 42 P CB -0.067 31.617 31.700 -0.027 0.000 0.788 43 R N 0.629 121.099 120.500 -0.051 0.000 2.105 43 R HA -0.139 4.199 4.340 -0.003 0.000 0.239 43 R C 1.932 178.193 176.300 -0.066 0.000 1.135 43 R CA 1.848 57.917 56.100 -0.053 0.000 0.967 43 R CB -0.913 29.347 30.300 -0.068 0.000 0.861 43 R HN 0.048 nan 8.270 nan 0.000 0.442 44 K N -0.601 119.759 120.400 -0.066 0.000 2.031 44 K HA 0.054 4.373 4.320 -0.003 0.000 0.205 44 K C 2.034 178.605 176.600 -0.048 0.000 1.049 44 K CA 1.321 57.575 56.287 -0.055 0.000 0.939 44 K CB -0.185 32.277 32.500 -0.064 0.000 0.717 44 K HN 0.284 nan 8.250 nan 0.000 0.438 45 A N 1.000 123.779 122.820 -0.067 0.000 1.933 45 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 45 A C 2.029 179.572 177.584 -0.070 0.000 1.175 45 A CA 1.133 53.136 52.037 -0.056 0.000 0.628 45 A CB -0.491 18.473 19.000 -0.060 0.000 0.814 45 A HN 0.244 nan 8.150 nan 0.000 0.444 46 L N 0.117 121.255 121.223 -0.142 0.000 2.017 46 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 46 L C 1.604 178.135 176.870 -0.565 0.000 1.073 46 L CA 2.466 57.119 54.840 -0.312 0.000 0.745 46 L CB -0.638 41.266 42.059 -0.258 0.000 0.894 46 L HN 0.322 nan 8.230 nan 0.000 0.432 47 D N -1.728 118.463 120.400 -0.347 0.000 2.178 47 D HA -0.243 4.395 4.640 -0.003 0.000 0.202 47 D C 1.999 178.219 176.300 -0.134 0.000 0.974 47 D CA 1.356 55.202 54.000 -0.256 0.000 0.841 47 D CB -0.260 40.531 40.800 -0.015 0.000 0.953 47 D HN 0.513 nan 8.370 nan 0.000 0.478 48 Y N 0.942 121.130 120.300 -0.187 0.000 2.207 48 Y HA -0.220 4.328 4.550 -0.003 0.000 0.287 48 Y C 2.139 177.933 175.900 -0.176 0.000 1.156 48 Y CA 1.417 59.436 58.100 -0.134 0.000 1.182 48 Y CB -0.053 38.346 38.460 -0.102 0.000 0.979 48 Y HN -0.153 nan 8.280 nan 0.000 0.521 49 M N -1.134 118.362 119.600 -0.173 0.000 2.175 49 M HA -0.199 4.279 4.480 -0.003 0.000 0.264 49 M C 1.843 177.995 176.300 -0.247 0.000 1.063 49 M CA 1.446 56.583 55.300 -0.271 0.000 1.119 49 M CB -1.341 31.142 32.600 -0.196 0.000 1.377 49 M HN 0.350 nan 8.290 nan 0.000 0.415 50 Y N 0.762 120.921 120.300 -0.235 0.000 2.181 50 Y HA -0.201 4.347 4.550 -0.003 0.000 0.288 50 Y C 2.513 178.030 175.900 -0.638 0.000 1.146 50 Y CA 1.398 59.254 58.100 -0.407 0.000 1.164 50 Y CB -1.405 36.855 38.460 -0.333 0.000 0.982 50 Y HN 0.422 nan 8.280 nan 0.000 0.515 51 E N 0.966 121.007 120.200 -0.265 0.000 2.031 51 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 51 E C 2.127 178.597 176.600 -0.217 0.000 0.994 51 E CA 1.907 58.173 56.400 -0.222 0.000 0.800 51 E CB -0.435 29.183 29.700 -0.136 0.000 0.752 51 E HN 0.574 nan 8.360 nan 0.000 0.447 52 I N -1.314 119.045 120.570 -0.350 0.000 2.361 52 I HA -0.111 4.057 4.170 -0.003 0.000 0.251 52 I C 2.430 178.517 176.117 -0.049 0.000 1.133 52 I CA 1.375 62.516 61.300 -0.265 0.000 1.413 52 I CB -0.460 37.267 38.000 -0.454 0.000 1.073 52 I HN 0.109 nan 8.210 nan 0.000 0.424 53 A N 1.384 124.183 122.820 -0.035 0.000 1.902 53 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 53 A C 2.103 179.885 177.584 0.330 0.000 1.181 53 A CA 1.906 54.123 52.037 0.300 0.000 0.623 53 A CB -1.423 17.730 19.000 0.255 0.000 0.818 53 A HN 0.685 nan 8.150 nan 0.000 0.443 54 H N -1.288 117.865 119.070 0.139 0.000 2.389 54 H HA -0.082 4.472 4.556 -0.003 0.000 0.299 54 H C 2.335 177.695 175.328 0.053 0.000 1.081 54 H CA 1.045 57.142 56.048 0.082 0.000 1.345 54 H CB -0.015 29.781 29.762 0.058 0.000 1.393 54 H HN 0.458 nan 8.280 nan 0.000 0.520 55 R N 1.138 121.737 120.500 0.165 0.000 2.127 55 R HA -0.141 4.197 4.340 -0.003 0.000 0.238 55 R C 0.314 176.669 176.300 0.091 0.000 1.134 55 R CA 1.795 57.956 56.100 0.101 0.000 0.975 55 R CB 0.110 30.450 30.300 0.066 0.000 0.865 55 R HN 0.315 nan 8.270 nan 0.000 0.447 56 D N -1.365 119.113 120.400 0.130 0.000 2.368 56 D HA 0.170 4.808 4.640 -0.003 0.000 0.218 56 D C 0.704 176.885 176.300 -0.198 0.000 1.112 56 D CA 0.810 54.850 54.000 0.067 0.000 0.834 56 D CB 1.008 41.960 40.800 0.253 0.000 0.953 56 D HN 0.513 nan 8.370 nan 0.000 0.505 57 G N 0.360 109.074 108.800 -0.143 0.000 2.175 57 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.244 57 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.244 57 G C 0.113 174.813 174.900 -0.333 0.000 0.982 57 G CA -0.445 44.495 45.100 -0.267 0.000 0.641 57 G HN 0.217 nan 8.290 nan 0.000 0.527 58 F N 1.556 121.570 119.950 0.106 0.000 2.371 58 F HA 0.623 5.148 4.527 -0.003 0.000 0.329 58 F C 1.176 177.053 175.800 0.128 0.000 1.107 58 F CA -0.184 57.872 58.000 0.093 0.000 1.137 58 F CB 1.145 40.202 39.000 0.094 0.000 1.214 58 F HN -0.075 nan 8.300 nan 0.000 0.536 59 T N 0.906 115.623 114.554 0.272 0.000 2.889 59 T HA 0.518 4.866 4.350 -0.003 0.000 0.291 59 T C 0.097 174.896 174.700 0.165 0.000 0.995 59 T CA -0.597 61.600 62.100 0.162 0.000 1.092 59 T CB 0.935 69.849 68.868 0.077 0.000 0.954 59 T HN 0.736 nan 8.240 nan 0.000 0.506 60 T N -0.344 114.290 114.554 0.133 0.000 2.907 60 T HA 0.572 4.920 4.350 -0.003 0.000 0.290 60 T C -1.207 173.468 174.700 -0.042 0.000 1.066 60 T CA -0.891 61.222 62.100 0.021 0.000 1.012 60 T CB 1.916 70.739 68.868 -0.075 0.000 1.184 60 T HN 0.691 nan 8.240 nan 0.000 0.522 61 H N 0.265 119.181 119.070 -0.257 0.000 3.042 61 H HA 0.380 4.935 4.556 -0.003 0.000 0.345 61 H C -1.988 173.204 175.328 -0.226 0.000 1.052 61 H CA -0.411 55.494 56.048 -0.238 0.000 1.311 61 H CB 2.314 31.980 29.762 -0.160 0.000 1.810 61 H HN 0.905 nan 8.280 nan 0.000 0.505 62 D N 3.382 123.391 120.400 -0.652 0.000 2.185 62 D HA 0.355 4.993 4.640 -0.003 0.000 0.247 62 D C -0.708 175.357 176.300 -0.391 0.000 1.027 62 D CA -0.649 53.159 54.000 -0.321 0.000 0.861 62 D CB 1.714 42.392 40.800 -0.203 0.000 1.202 62 D HN 0.259 nan 8.370 nan 0.000 0.453 63 V N 1.203 121.033 119.914 -0.140 0.000 2.304 63 V HA 0.421 4.539 4.120 -0.003 0.000 0.278 63 V C -0.289 175.745 176.094 -0.100 0.000 1.018 63 V CA -0.868 61.353 62.300 -0.132 0.000 0.814 63 V CB 1.086 32.881 31.823 -0.047 0.000 1.021 63 V HN 0.712 nan 8.190 nan 0.000 0.440 64 D N 3.070 123.363 120.400 -0.180 0.000 2.983 64 D HA -0.237 4.401 4.640 -0.003 0.000 0.225 64 D C 0.740 177.022 176.300 -0.030 0.000 1.174 64 D CA 1.601 55.529 54.000 -0.119 0.000 0.831 64 D CB -1.109 39.672 40.800 -0.031 0.000 1.104 64 D HN 1.057 nan 8.370 nan 0.000 0.421 65 H N -2.807 116.277 119.070 0.024 0.000 2.861 65 H HA -0.225 4.329 4.556 -0.003 0.000 0.289 65 H C 1.446 176.785 175.328 0.019 0.000 1.176 65 H CA 1.416 57.488 56.048 0.040 0.000 1.146 65 H CB -1.600 28.177 29.762 0.024 0.000 1.330 65 H HN 0.512 nan 8.280 nan 0.000 0.379 66 I N -1.570 119.054 120.570 0.090 0.000 4.312 66 I HA 0.435 4.603 4.170 -0.003 0.000 0.324 66 I C 0.770 176.898 176.117 0.019 0.000 1.298 66 I CA 0.763 62.088 61.300 0.042 0.000 1.231 66 I CB 0.489 38.499 38.000 0.017 0.000 1.152 66 I HN 0.302 nan 8.210 nan 0.000 0.421 67 A N -0.642 122.221 122.820 0.073 0.000 2.597 67 A HA 0.755 5.073 4.320 -0.003 0.000 0.292 67 A C -0.686 177.029 177.584 0.219 0.000 1.057 67 A CA 0.059 52.157 52.037 0.102 0.000 0.674 67 A CB 0.757 19.814 19.000 0.095 0.000 1.278 67 A HN 0.240 nan 8.150 nan 0.000 0.416 68 G N -0.310 108.631 108.800 0.234 0.000 2.554 68 G HA2 0.767 4.725 3.960 -0.003 0.000 0.306 68 G HA3 0.767 4.725 3.960 -0.003 0.000 0.306 68 G C -1.242 173.789 174.900 0.217 0.000 1.320 68 G CA -0.070 45.223 45.100 0.320 0.000 0.800 68 G HN 1.487 nan 8.290 nan 0.000 0.481 69 R N -1.358 119.258 120.500 0.193 0.000 2.799 69 R HA 0.797 5.135 4.340 -0.003 0.000 0.270 69 R C -1.413 174.921 176.300 0.055 0.000 1.010 69 R CA -0.990 55.143 56.100 0.055 0.000 0.916 69 R CB 1.708 31.967 30.300 -0.069 0.000 1.228 69 R HN 0.415 nan 8.270 nan 0.000 0.469 70 I N 1.200 121.776 120.570 0.011 0.000 2.441 70 I HA 0.303 4.471 4.170 -0.003 0.000 0.295 70 I C -0.328 175.753 176.117 -0.060 0.000 0.994 70 I CA -0.813 60.491 61.300 0.007 0.000 1.144 70 I CB 2.106 40.106 38.000 -0.000 0.000 1.314 70 I HN 0.576 nan 8.210 nan 0.000 0.445 71 E N 4.837 125.033 120.200 -0.007 0.000 2.171 71 E HA 0.759 5.107 4.350 -0.003 0.000 0.271 71 E C -0.841 175.769 176.600 0.017 0.000 0.916 71 E CA -0.616 55.799 56.400 0.025 0.000 0.774 71 E CB 2.412 32.143 29.700 0.051 0.000 1.128 71 E HN 0.700 nan 8.360 nan 0.000 0.403 72 A N 1.977 124.715 122.820 -0.136 0.000 2.552 72 A HA 0.920 5.238 4.320 -0.003 0.000 0.288 72 A C 0.154 177.375 177.584 -0.603 0.000 1.193 72 A CA -0.100 51.756 52.037 -0.302 0.000 0.713 72 A CB 1.045 19.741 19.000 -0.507 0.000 1.305 72 A HN 0.803 nan 8.150 nan 0.000 0.424 73 G N -0.535 107.514 108.800 -1.252 0.000 2.697 73 G HA2 0.315 4.273 3.960 -0.003 0.000 0.240 73 G HA3 0.315 4.273 3.960 -0.003 0.000 0.240 73 G C -0.496 174.163 174.900 -0.401 0.000 1.346 73 G CA 0.460 44.761 45.100 -1.332 0.000 0.887 73 G HN 1.677 nan 8.290 nan 0.000 0.569 74 K N -0.251 120.073 120.400 -0.126 0.000 2.589 74 K HA 0.735 5.054 4.320 -0.003 0.000 0.265 74 K C 0.043 176.656 176.600 0.022 0.000 0.935 74 K CA 1.100 57.381 56.287 -0.010 0.000 0.850 74 K CB 1.041 33.588 32.500 0.078 0.000 1.372 74 K HN 2.816 nan 8.250 nan 0.000 0.420 75 G N 2.009 110.809 108.800 0.001 0.000 2.361 75 G HA2 -0.068 3.891 3.960 -0.003 0.000 0.331 75 G HA3 -0.068 3.891 3.960 -0.003 0.000 0.331 75 G C -0.076 174.812 174.900 -0.020 0.000 1.324 75 G CA -0.238 44.864 45.100 0.004 0.000 0.984 75 G HN 0.530 nan 8.290 nan 0.000 0.586 76 N N -0.279 118.411 118.700 -0.017 0.000 2.250 76 N HA 0.028 4.766 4.740 -0.003 0.000 0.181 76 N C -0.051 175.435 175.510 -0.041 0.000 1.017 76 N CA 0.636 53.672 53.050 -0.025 0.000 0.866 76 N CB 0.105 38.581 38.487 -0.018 0.000 0.985 76 N HN 0.489 nan 8.380 nan 0.000 0.429 77 D N 0.748 121.122 120.400 -0.043 0.000 2.304 77 D HA 0.179 4.818 4.640 -0.003 0.000 0.247 77 D C -0.434 175.807 176.300 -0.099 0.000 1.089 77 D CA 0.040 54.008 54.000 -0.054 0.000 0.910 77 D CB 2.093 42.873 40.800 -0.034 0.000 1.199 77 D HN -0.228 nan 8.370 nan 0.000 0.426 78 V N 2.635 122.475 119.914 -0.124 0.000 2.407 78 V HA 0.162 4.281 4.120 -0.003 0.000 0.291 78 V C -0.219 175.762 176.094 -0.187 0.000 1.018 78 V CA -0.951 61.209 62.300 -0.233 0.000 0.842 78 V CB 1.593 33.205 31.823 -0.351 0.000 0.996 78 V HN 0.311 nan 8.190 nan 0.000 0.426 79 L N 5.006 126.100 121.223 -0.215 0.000 2.305 79 L HA 0.826 5.164 4.340 -0.003 0.000 0.281 79 L C 0.529 177.239 176.870 -0.267 0.000 1.085 79 L CA 0.424 55.119 54.840 -0.241 0.000 0.813 79 L CB 0.969 42.872 42.059 -0.261 0.000 1.157 79 L HN 0.694 nan 8.230 nan 0.000 0.436 80 G N 6.329 114.970 108.800 -0.265 0.000 2.417 80 G HA2 0.618 4.576 3.960 -0.003 0.000 0.320 80 G HA3 0.618 4.576 3.960 -0.003 0.000 0.320 80 G C -0.989 173.754 174.900 -0.263 0.000 1.204 80 G CA -0.453 44.520 45.100 -0.212 0.000 0.923 80 G HN 0.626 nan 8.290 nan 0.000 0.466 81 I N 2.862 123.297 120.570 -0.224 0.000 2.411 81 I HA 0.219 4.387 4.170 -0.003 0.000 0.284 81 I C -1.007 174.972 176.117 -0.230 0.000 1.012 81 I CA -0.656 60.555 61.300 -0.149 0.000 1.119 81 I CB 1.792 39.736 38.000 -0.093 0.000 1.261 81 I HN 0.082 nan 8.210 nan 0.000 0.448 82 L N 7.375 128.397 121.223 -0.336 0.000 2.295 82 L HA 0.603 4.941 4.340 -0.003 0.000 0.285 82 L C -0.034 176.675 176.870 -0.269 0.000 1.035 82 L CA -0.444 54.029 54.840 -0.612 0.000 0.806 82 L CB 1.245 42.558 42.059 -1.244 0.000 1.214 82 L HN 0.722 nan 8.230 nan 0.000 0.426 83 C N 0.260 119.514 119.300 -0.076 0.000 3.318 83 C HA 0.652 5.110 4.460 -0.003 0.000 0.322 83 C C -0.732 174.411 174.990 0.256 0.000 1.398 83 C CA -0.838 58.278 59.018 0.163 0.000 1.339 83 C CB 2.108 29.901 27.740 0.088 0.000 1.668 83 C HN 0.799 nan 8.230 nan 0.000 0.462 84 H N 0.390 119.577 119.070 0.194 0.000 2.572 84 H HA 0.562 5.116 4.556 -0.003 0.000 0.359 84 H C 0.355 175.726 175.328 0.072 0.000 1.134 84 H CA 0.240 56.368 56.048 0.134 0.000 1.187 84 H CB 2.441 32.260 29.762 0.094 0.000 1.597 84 H HN 0.874 nan 8.280 nan 0.000 0.524 85 V N -0.622 119.372 119.914 0.134 0.000 3.477 85 V HA 0.093 4.211 4.120 -0.003 0.000 0.297 85 V C 0.483 176.621 176.094 0.073 0.000 1.433 85 V CA -0.421 61.928 62.300 0.082 0.000 1.052 85 V CB 0.172 32.010 31.823 0.024 0.000 0.895 85 V HN 0.622 nan 8.190 nan 0.000 0.438 86 D N 2.011 122.479 120.400 0.112 0.000 2.304 86 D HA 0.415 5.053 4.640 -0.003 0.000 0.247 86 D C 0.148 176.491 176.300 0.072 0.000 1.089 86 D CA 0.148 54.195 54.000 0.079 0.000 0.910 86 D CB 2.571 43.424 40.800 0.089 0.000 1.199 86 D HN 0.376 nan 8.370 nan 0.000 0.426 87 V N -1.588 118.364 119.914 0.065 0.000 3.126 87 V HA 0.589 4.707 4.120 -0.003 0.000 0.314 87 V C 0.078 176.211 176.094 0.065 0.000 1.138 87 V CA -1.122 61.220 62.300 0.071 0.000 1.034 87 V CB 1.430 33.325 31.823 0.119 0.000 1.075 87 V HN 0.432 nan 8.190 nan 0.000 0.442 88 V N 2.650 122.596 119.914 0.053 0.000 2.904 88 V HA 0.403 4.521 4.120 -0.003 0.000 0.305 88 V C -1.561 174.590 176.094 0.095 0.000 1.067 88 V CA -1.025 61.303 62.300 0.047 0.000 1.044 88 V CB 1.121 32.954 31.823 0.018 0.000 1.050 88 V HN 1.040 nan 8.190 nan 0.000 0.475 97 N N 1.605 120.286 118.700 -0.031 0.000 2.420 97 N HA 0.383 5.121 4.740 -0.003 0.000 0.262 97 N C -1.803 173.648 175.510 -0.098 0.000 1.144 97 N CA -1.825 51.207 53.050 -0.030 0.000 0.952 97 N CB 0.876 39.373 38.487 0.015 0.000 1.081 97 N HN 0.383 nan 8.380 nan 0.000 0.480 98 P HA 0.016 nan 4.420 nan 0.000 0.230 98 P C -0.150 176.750 177.300 -0.667 0.000 1.158 98 P CA 1.048 63.873 63.100 -0.457 0.000 0.769 98 P CB 0.050 31.379 31.700 -0.618 0.000 0.807 99 F N -1.004 118.931 119.950 -0.026 0.000 2.698 99 F HA 0.269 4.794 4.527 -0.003 0.000 0.304 99 F C 0.484 176.263 175.800 -0.034 0.000 1.108 99 F CA -0.314 57.666 58.000 -0.034 0.000 1.263 99 F CB 0.085 39.063 39.000 -0.036 0.000 1.013 99 F HN -0.217 nan 8.300 nan 0.000 0.532 100 E N 2.841 123.078 120.200 0.061 0.000 2.207 100 E HA 0.235 4.583 4.350 -0.003 0.000 0.250 100 E C -2.383 174.214 176.600 -0.005 0.000 0.890 100 E CA -2.292 54.127 56.400 0.032 0.000 0.749 100 E CB 1.504 31.222 29.700 0.030 0.000 1.193 100 E HN -0.098 nan 8.360 nan 0.000 0.423 101 P HA -0.038 nan 4.420 nan 0.000 0.269 101 P C -0.464 176.827 177.300 -0.015 0.000 1.217 101 P CA -0.156 62.932 63.100 -0.020 0.000 0.783 101 P CB 0.716 32.410 31.700 -0.011 0.000 0.898 102 V N -0.316 119.585 119.914 -0.021 0.000 2.482 102 V HA 0.327 4.445 4.120 -0.003 0.000 0.295 102 V C -0.268 175.817 176.094 -0.015 0.000 1.026 102 V CA -1.054 61.236 62.300 -0.015 0.000 0.856 102 V CB 1.633 33.445 31.823 -0.020 0.000 1.001 102 V HN 0.318 nan 8.190 nan 0.000 0.424 103 V N 5.681 125.591 119.914 -0.007 0.000 2.356 103 V HA 0.323 4.441 4.120 -0.003 0.000 0.258 103 V C 0.922 177.013 176.094 -0.005 0.000 1.065 103 V CA 0.852 63.149 62.300 -0.006 0.000 0.935 103 V CB 0.725 32.553 31.823 0.007 0.000 1.061 103 V HN 1.175 nan 8.190 nan 0.000 0.484 104 T N 5.146 119.692 114.554 -0.013 0.000 2.689 104 T HA 0.128 4.476 4.350 -0.003 0.000 0.308 104 T C 1.324 176.022 174.700 -0.003 0.000 1.021 104 T CA -0.342 61.752 62.100 -0.009 0.000 0.973 104 T CB 0.552 69.410 68.868 -0.016 0.000 1.113 104 T HN 0.785 nan 8.240 nan 0.000 0.522 105 E N 1.408 121.608 120.200 0.000 0.000 2.031 105 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 105 E C 1.191 177.795 176.600 0.006 0.000 0.994 105 E CA 1.643 58.047 56.400 0.008 0.000 0.800 105 E CB -0.293 29.411 29.700 0.008 0.000 0.752 105 E HN 0.737 nan 8.360 nan 0.000 0.447 106 D N -1.100 119.297 120.400 -0.005 0.000 2.501 106 D HA 0.460 5.098 4.640 -0.003 0.000 0.224 106 D C -0.096 176.180 176.300 -0.039 0.000 1.202 106 D CA -0.161 53.831 54.000 -0.014 0.000 0.829 106 D CB 0.712 41.509 40.800 -0.006 0.000 1.023 106 D HN 0.167 nan 8.370 nan 0.000 0.499 107 A N -0.362 122.432 122.820 -0.044 0.000 2.564 107 A HA 0.686 5.004 4.320 -0.003 0.000 0.291 107 A C -1.945 175.605 177.584 -0.057 0.000 1.102 107 A CA -0.906 51.096 52.037 -0.059 0.000 0.660 107 A CB 0.886 19.859 19.000 -0.044 0.000 1.283 107 A HN 0.072 nan 8.150 nan 0.000 0.430 108 I N -0.069 120.464 120.570 -0.062 0.000 2.498 108 I HA 0.657 4.825 4.170 -0.003 0.000 0.290 108 I C 0.194 176.283 176.117 -0.046 0.000 1.032 108 I CA -0.158 61.112 61.300 -0.050 0.000 1.073 108 I CB 1.670 39.637 38.000 -0.055 0.000 1.251 108 I HN 0.873 nan 8.210 nan 0.000 0.426 109 I N 3.697 124.241 120.570 -0.043 0.000 2.377 109 I HA 1.016 5.184 4.170 -0.003 0.000 0.293 109 I C 0.277 176.354 176.117 -0.066 0.000 0.987 109 I CA -0.315 60.954 61.300 -0.052 0.000 1.185 109 I CB 0.766 38.736 38.000 -0.049 0.000 1.341 109 I HN 1.067 nan 8.210 nan 0.000 0.455 110 A N 3.641 126.409 122.820 -0.086 0.000 2.485 110 A HA 0.675 4.993 4.320 -0.003 0.000 0.299 110 A C -0.457 177.038 177.584 -0.148 0.000 0.947 110 A CA -0.660 51.299 52.037 -0.131 0.000 0.595 110 A CB 0.150 19.090 19.000 -0.099 0.000 1.397 110 A HN 2.172 nan 8.150 nan 0.000 0.462 111 R N 0.633 120.986 120.500 -0.245 0.000 2.449 111 R HA 0.478 4.816 4.340 -0.003 0.000 0.296 111 R C 1.262 177.520 176.300 -0.071 0.000 1.047 111 R CA 1.846 57.825 56.100 -0.201 0.000 1.018 111 R CB -0.127 29.947 30.300 -0.376 0.000 0.962 111 R HN 2.601 nan 8.270 nan 0.000 0.428 112 G N 2.515 111.295 108.800 -0.032 0.000 2.157 112 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.239 112 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.239 112 G C 0.824 175.732 174.900 0.014 0.000 0.982 112 G CA 0.695 45.801 45.100 0.010 0.000 0.650 112 G HN 0.776 nan 8.290 nan 0.000 0.527 113 T N -1.000 113.550 114.554 -0.006 0.000 2.720 113 T HA -0.021 4.327 4.350 -0.003 0.000 0.268 113 T C 2.213 176.923 174.700 0.017 0.000 1.037 113 T CA 1.827 63.926 62.100 -0.001 0.000 1.144 113 T CB -0.127 68.728 68.868 -0.022 0.000 0.864 113 T HN 0.285 nan 8.240 nan 0.000 0.444 114 L N 0.839 122.071 121.223 0.015 0.000 2.221 114 L HA 0.355 4.693 4.340 -0.003 0.000 0.202 114 L C -0.214 176.685 176.870 0.049 0.000 1.074 114 L CA 0.800 55.659 54.840 0.032 0.000 0.795 114 L CB -0.285 41.787 42.059 0.021 0.000 0.960 114 L HN 0.226 nan 8.230 nan 0.000 0.458 115 D N -1.326 119.097 120.400 0.038 0.000 2.473 115 D HA 0.331 4.969 4.640 -0.003 0.000 0.253 115 D C -0.352 175.977 176.300 0.048 0.000 1.233 115 D CA -0.068 53.959 54.000 0.046 0.000 0.908 115 D CB 1.533 42.348 40.800 0.026 0.000 1.170 115 D HN -0.073 nan 8.370 nan 0.000 0.558 116 D N 0.887 121.332 120.400 0.075 0.000 2.562 116 D HA 0.077 4.715 4.640 -0.003 0.000 0.246 116 D C 0.958 177.322 176.300 0.107 0.000 1.347 116 D CA 0.014 54.075 54.000 0.102 0.000 0.800 116 D CB 0.525 41.409 40.800 0.141 0.000 1.111 116 D HN 0.057 nan 8.370 nan 0.000 0.508 117 K N -0.055 120.395 120.400 0.084 0.000 2.057 117 K HA -0.006 4.312 4.320 -0.003 0.000 0.207 117 K C 2.107 178.760 176.600 0.088 0.000 1.049 117 K CA 1.203 57.537 56.287 0.079 0.000 0.931 117 K CB -0.197 32.336 32.500 0.055 0.000 0.714 117 K HN 0.153 nan 8.250 nan 0.000 0.440 118 G N 2.548 111.394 108.800 0.077 0.000 2.672 118 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.218 118 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.218 118 G C -0.963 174.011 174.900 0.124 0.000 1.238 118 G CA 1.045 46.193 45.100 0.080 0.000 0.791 118 G HN 0.244 nan 8.290 nan 0.000 0.606 119 P HA 0.031 nan 4.420 nan 0.000 0.221 119 P C 1.986 179.390 177.300 0.174 0.000 1.150 119 P CA 1.484 64.718 63.100 0.222 0.000 0.800 119 P CB -0.123 31.736 31.700 0.265 0.000 0.787 120 T N 0.011 114.647 114.554 0.137 0.000 2.674 120 T HA -0.123 4.225 4.350 -0.003 0.000 0.265 120 T C 1.688 176.464 174.700 0.127 0.000 1.039 120 T CA 1.086 63.248 62.100 0.103 0.000 1.150 120 T CB -0.740 68.185 68.868 0.094 0.000 0.864 120 T HN -0.044 nan 8.240 nan 0.000 0.427 121 I N 1.829 122.497 120.570 0.164 0.000 2.194 121 I HA -0.177 3.991 4.170 -0.003 0.000 0.246 121 I C 2.870 179.174 176.117 0.312 0.000 1.093 121 I CA 1.231 62.687 61.300 0.259 0.000 1.355 121 I CB -1.709 36.422 38.000 0.217 0.000 1.046 121 I HN 0.192 nan 8.210 nan 0.000 0.413 122 A N 0.872 123.821 122.820 0.216 0.000 1.877 122 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 122 A C 2.605 180.228 177.584 0.065 0.000 1.186 122 A CA 2.168 54.339 52.037 0.222 0.000 0.620 122 A CB -0.879 18.297 19.000 0.293 0.000 0.822 122 A HN 0.415 nan 8.150 nan 0.000 0.443 123 A N -1.465 121.217 122.820 -0.229 0.000 1.877 123 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 123 A C 2.150 179.604 177.584 -0.216 0.000 1.186 123 A CA 1.727 53.394 52.037 -0.616 0.000 0.620 123 A CB -0.978 17.609 19.000 -0.689 0.000 0.822 123 A HN 0.748 nan 8.150 nan 0.000 0.443 124 Y N -1.132 119.084 120.300 -0.140 0.000 2.081 124 Y HA -0.340 4.208 4.550 -0.003 0.000 0.280 124 Y C 2.264 178.087 175.900 -0.128 0.000 1.163 124 Y CA 2.426 60.445 58.100 -0.134 0.000 1.135 124 Y CB -0.496 37.930 38.460 -0.056 0.000 0.970 124 Y HN 0.381 nan 8.280 nan 0.000 0.498 125 Y N -0.360 119.929 120.300 -0.018 0.000 2.224 125 Y HA -0.202 4.346 4.550 -0.003 0.000 0.289 125 Y C 2.601 178.398 175.900 -0.172 0.000 1.146 125 Y CA 1.234 59.283 58.100 -0.085 0.000 1.182 125 Y CB -0.906 37.589 38.460 0.058 0.000 0.983 125 Y HN 0.282 nan 8.280 nan 0.000 0.524 126 A N 0.166 122.985 122.820 -0.003 0.000 1.917 126 A HA -0.219 4.100 4.320 -0.003 0.000 0.219 126 A C 2.200 179.753 177.584 -0.052 0.000 1.182 126 A CA 2.109 54.134 52.037 -0.020 0.000 0.633 126 A CB -1.035 17.990 19.000 0.041 0.000 0.819 126 A HN 0.502 nan 8.150 nan 0.000 0.448 127 I N -0.338 120.142 120.570 -0.151 0.000 2.286 127 I HA -0.174 3.994 4.170 -0.003 0.000 0.245 127 I C 3.070 179.156 176.117 -0.052 0.000 1.104 127 I CA 1.513 62.753 61.300 -0.099 0.000 1.397 127 I CB -0.377 37.395 38.000 -0.381 0.000 1.072 127 I HN 0.395 nan 8.210 nan 0.000 0.417 128 K N 1.230 121.440 120.400 -0.317 0.000 2.097 128 K HA -0.129 4.189 4.320 -0.003 0.000 0.206 128 K C 1.820 178.367 176.600 -0.087 0.000 1.049 128 K CA 1.756 57.941 56.287 -0.171 0.000 0.933 128 K CB -1.272 30.901 32.500 -0.544 0.000 0.717 128 K HN 0.344 nan 8.250 nan 0.000 0.442 129 I N 0.592 121.040 120.570 -0.203 0.000 2.202 129 I HA -0.204 3.964 4.170 -0.003 0.000 0.242 129 I C 2.471 178.574 176.117 -0.024 0.000 1.091 129 I CA 1.138 62.291 61.300 -0.244 0.000 1.368 129 I CB -0.153 37.641 38.000 -0.343 0.000 1.058 129 I HN 0.211 nan 8.210 nan 0.000 0.410 130 L N 0.092 121.329 121.223 0.023 0.000 2.141 130 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 130 L C 2.509 179.403 176.870 0.039 0.000 1.094 130 L CA 1.010 55.858 54.840 0.014 0.000 0.763 130 L CB -0.652 41.401 42.059 -0.010 0.000 0.908 130 L HN 0.232 nan 8.230 nan 0.000 0.437 131 E N 0.841 121.178 120.200 0.230 0.000 2.106 131 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 131 E C 1.639 178.324 176.600 0.142 0.000 0.984 131 E CA 1.387 57.968 56.400 0.302 0.000 0.806 131 E CB -0.042 29.927 29.700 0.449 0.000 0.750 131 E HN 0.326 nan 8.360 nan 0.000 0.458 132 D N -0.140 120.335 120.400 0.123 0.000 2.178 132 D HA -0.140 4.498 4.640 -0.003 0.000 0.201 132 D C 1.570 177.926 176.300 0.094 0.000 0.980 132 D CA 1.369 55.444 54.000 0.126 0.000 0.842 132 D CB -0.264 40.670 40.800 0.223 0.000 0.948 132 D HN 0.449 nan 8.370 nan 0.000 0.472 133 M N -0.888 118.754 119.600 0.070 0.000 2.691 133 M HA 0.113 4.591 4.480 -0.003 0.000 0.227 133 M C 0.043 176.344 176.300 0.002 0.000 1.120 133 M CA 0.223 55.546 55.300 0.038 0.000 1.034 133 M CB -0.743 31.876 32.600 0.031 0.000 1.675 133 M HN -0.135 nan 8.290 nan 0.000 0.514 134 N N 1.725 120.428 118.700 0.006 0.000 2.701 134 N HA -0.142 4.596 4.740 -0.003 0.000 0.250 134 N C 0.148 175.612 175.510 -0.077 0.000 1.046 134 N CA 0.213 53.258 53.050 -0.008 0.000 0.733 134 N CB -0.591 37.903 38.487 0.011 0.000 0.973 134 N HN 0.569 nan 8.380 nan 0.000 0.541 135 V N -2.112 117.689 119.914 -0.188 0.000 3.484 135 V HA 0.082 4.200 4.120 -0.003 0.000 0.304 135 V C 0.731 176.637 176.094 -0.312 0.000 1.116 135 V CA 0.117 62.255 62.300 -0.270 0.000 1.187 135 V CB 1.022 32.573 31.823 -0.454 0.000 1.062 135 V HN 0.180 nan 8.190 nan 0.000 0.489 136 D N 1.969 122.234 120.400 -0.224 0.000 2.456 136 D HA 0.322 4.960 4.640 -0.003 0.000 0.219 136 D C -0.572 175.672 176.300 -0.093 0.000 1.126 136 D CA -0.274 53.657 54.000 -0.115 0.000 0.890 136 D CB -0.069 40.708 40.800 -0.039 0.000 1.025 136 D HN 0.608 nan 8.370 nan 0.000 0.511 137 W N 2.710 124.030 121.300 0.033 0.000 2.216 137 W HA 0.367 5.025 4.660 -0.004 0.000 0.326 137 W C 1.501 178.021 176.519 0.002 0.000 1.319 137 W CA -0.378 56.979 57.345 0.020 0.000 1.213 137 W CB 0.748 30.226 29.460 0.030 0.000 1.171 137 W HN 0.417 nan 8.180 nan 0.000 0.557 138 K N 2.629 123.185 120.400 0.260 0.000 2.373 138 K HA 0.192 4.511 4.320 -0.003 0.000 0.200 138 K C 0.180 176.844 176.600 0.106 0.000 1.054 138 K CA 0.341 56.709 56.287 0.135 0.000 1.065 138 K CB 0.047 32.588 32.500 0.068 0.000 0.886 138 K HN 0.559 nan 8.250 nan 0.000 0.546 139 K N 0.033 120.513 120.400 0.133 0.000 2.482 139 K HA 0.527 4.845 4.320 -0.003 0.000 0.257 139 K C -0.908 175.655 176.600 -0.062 0.000 0.969 139 K CA -1.024 55.280 56.287 0.027 0.000 0.842 139 K CB 2.570 35.080 32.500 0.016 0.000 1.359 139 K HN 0.065 nan 8.250 nan 0.000 0.441 140 R N 1.022 121.436 120.500 -0.143 0.000 2.582 140 R HA 0.416 4.755 4.340 -0.003 0.000 0.271 140 R C -0.169 175.945 176.300 -0.309 0.000 1.078 140 R CA -0.251 55.698 56.100 -0.252 0.000 1.127 140 R CB 0.472 30.630 30.300 -0.236 0.000 1.038 140 R HN 0.467 nan 8.270 nan 0.000 0.500 141 I N 1.525 121.886 120.570 -0.349 0.000 2.509 141 I HA 0.272 4.440 4.170 -0.003 0.000 0.293 141 I C -0.385 175.661 176.117 -0.118 0.000 1.020 141 I CA -0.654 60.471 61.300 -0.292 0.000 1.088 141 I CB 1.918 39.715 38.000 -0.338 0.000 1.267 141 I HN 0.513 nan 8.210 nan 0.000 0.430 142 H N 6.182 125.143 119.070 -0.181 0.000 2.638 142 H HA 0.364 4.918 4.556 -0.003 0.000 0.317 142 H C -0.522 174.698 175.328 -0.182 0.000 1.006 142 H CA -0.763 55.199 56.048 -0.145 0.000 1.222 142 H CB 2.089 31.809 29.762 -0.070 0.000 1.419 142 H HN 0.481 nan 8.280 nan 0.000 0.489 143 M N 5.809 125.371 119.600 -0.063 0.000 2.135 143 M HA 0.290 4.768 4.480 -0.003 0.000 0.345 143 M C -1.298 174.928 176.300 -0.122 0.000 1.340 143 M CA -0.295 54.936 55.300 -0.115 0.000 1.162 143 M CB -0.197 32.336 32.600 -0.113 0.000 1.570 143 M HN 0.532 nan 8.290 nan 0.000 0.454 144 I N 6.431 126.868 120.570 -0.221 0.000 2.321 144 I HA 0.320 4.489 4.170 -0.003 0.000 0.291 144 I C -0.857 175.095 176.117 -0.274 0.000 0.998 144 I CA -0.565 60.520 61.300 -0.357 0.000 1.227 144 I CB 1.085 38.684 38.000 -0.668 0.000 1.368 144 I HN 0.615 nan 8.210 nan 0.000 0.466 145 I N 5.572 126.084 120.570 -0.096 0.000 2.406 145 I HA 0.552 4.720 4.170 -0.003 0.000 0.290 145 I C 0.584 176.751 176.117 0.084 0.000 0.999 145 I CA 0.040 61.351 61.300 0.018 0.000 1.124 145 I CB 1.822 39.811 38.000 -0.018 0.000 1.289 145 I HN 0.584 nan 8.210 nan 0.000 0.441 146 G N 1.967 110.789 108.800 0.037 0.000 2.511 146 G HA2 0.576 4.534 3.960 -0.003 0.000 0.318 146 G HA3 0.576 4.534 3.960 -0.003 0.000 0.318 146 G C 0.139 174.844 174.900 -0.326 0.000 1.210 146 G CA -0.141 44.779 45.100 -0.301 0.000 0.969 146 G HN 0.568 nan 8.290 nan 0.000 0.484 147 T N -2.796 111.621 114.554 -0.228 0.000 3.130 147 T HA 0.186 4.534 4.350 -0.003 0.000 0.288 147 T C -0.369 174.336 174.700 0.008 0.000 0.936 147 T CA -0.032 62.039 62.100 -0.049 0.000 0.897 147 T CB 0.596 69.444 68.868 -0.035 0.000 1.178 147 T HN 0.366 nan 8.240 nan 0.000 0.543 148 D N 2.613 122.993 120.400 -0.032 0.000 2.472 148 D HA 0.177 4.816 4.640 -0.003 0.000 0.234 148 D C 1.325 177.655 176.300 0.049 0.000 1.088 148 D CA -0.549 53.445 54.000 -0.009 0.000 0.882 148 D CB 1.381 42.142 40.800 -0.066 0.000 1.037 148 D HN 0.553 nan 8.370 nan 0.000 0.520 149 E N 2.066 122.283 120.200 0.028 0.000 2.333 149 E HA -0.256 4.092 4.350 -0.003 0.000 0.200 149 E C 0.890 177.453 176.600 -0.063 0.000 1.010 149 E CA 1.034 57.401 56.400 -0.054 0.000 0.841 149 E CB 0.143 29.800 29.700 -0.071 0.000 0.757 149 E HN 0.497 nan 8.360 nan 0.000 0.508 150 E N 1.028 121.204 120.200 -0.040 0.000 2.385 150 E HA -0.003 4.345 4.350 -0.003 0.000 0.194 150 E C 0.497 177.069 176.600 -0.047 0.000 1.013 150 E CA 0.179 56.555 56.400 -0.039 0.000 0.866 150 E CB 0.432 30.116 29.700 -0.027 0.000 0.832 150 E HN 0.201 nan 8.360 nan 0.000 0.500 151 S N -0.331 115.321 115.700 -0.081 0.000 2.617 151 S HA 0.082 4.550 4.470 -0.003 0.000 0.269 151 S C 0.145 174.665 174.600 -0.133 0.000 1.292 151 S CA -0.512 57.619 58.200 -0.115 0.000 1.010 151 S CB 0.998 64.065 63.200 -0.222 0.000 0.944 151 S HN 0.030 nan 8.310 nan 0.000 0.536 152 D N 1.449 121.813 120.400 -0.058 0.000 2.599 152 D HA 0.185 4.824 4.640 -0.003 0.000 0.249 152 D C -0.589 175.837 176.300 0.209 0.000 1.313 152 D CA -0.011 54.013 54.000 0.039 0.000 0.815 152 D CB -0.336 40.533 40.800 0.116 0.000 1.077 152 D HN 0.783 nan 8.370 nan 0.000 0.492 153 W N 1.408 122.813 121.300 0.175 0.000 3.834 153 W HA -0.283 4.376 4.660 -0.003 0.000 0.320 153 W C 0.365 176.994 176.519 0.183 0.000 1.201 153 W CA -0.031 57.455 57.345 0.234 0.000 0.701 153 W CB -1.809 27.744 29.460 0.155 0.000 2.264 153 W HN -0.103 nan 8.180 nan 0.000 1.413 154 K N -0.252 120.347 120.400 0.331 0.000 2.258 154 K HA 0.214 4.532 4.320 -0.003 0.000 0.264 154 K C 0.897 177.630 176.600 0.222 0.000 1.007 154 K CA -0.105 56.312 56.287 0.217 0.000 0.941 154 K CB 0.539 33.134 32.500 0.157 0.000 0.966 154 K HN 0.021 nan 8.250 nan 0.000 0.480 155 c N 0.675 119.335 118.600 0.101 0.000 2.422 155 c HA -0.094 4.474 4.570 -0.003 0.000 0.286 155 c C 2.461 176.657 174.090 0.178 0.000 1.412 155 c CA 1.006 57.406 56.329 0.119 0.000 1.786 155 c CB -0.971 41.561 42.510 0.036 0.000 1.835 155 c HN 0.901 nan 8.230 nan 0.000 0.533 156 T N -0.608 114.029 114.554 0.138 0.000 3.129 156 T HA 0.030 4.378 4.350 -0.003 0.000 0.251 156 T C 0.120 174.890 174.700 0.117 0.000 1.117 156 T CA 0.538 62.701 62.100 0.105 0.000 1.034 156 T CB -0.451 68.454 68.868 0.062 0.000 0.968 156 T HN 0.402 nan 8.240 nan 0.000 0.526 157 D N 0.441 120.946 120.400 0.174 0.000 2.385 157 D HA 0.363 5.001 4.640 -0.003 0.000 0.254 157 D C 1.131 177.531 176.300 0.167 0.000 1.053 157 D CA -0.641 53.446 54.000 0.145 0.000 0.992 157 D CB 1.214 42.094 40.800 0.135 0.000 1.145 157 D HN -0.024 nan 8.370 nan 0.000 0.523 158 R N 0.471 121.033 120.500 0.104 0.000 2.122 158 R HA -0.261 4.077 4.340 -0.003 0.000 0.236 158 R C 2.162 178.520 176.300 0.096 0.000 1.129 158 R CA 1.748 57.896 56.100 0.081 0.000 0.925 158 R CB -1.309 29.016 30.300 0.042 0.000 0.850 158 R HN 0.612 nan 8.270 nan 0.000 0.431 159 Y N -0.456 119.831 120.300 -0.023 0.000 2.139 159 Y HA -0.242 4.306 4.550 -0.003 0.000 0.282 159 Y C 1.437 177.239 175.900 -0.163 0.000 1.179 159 Y CA 2.190 60.205 58.100 -0.142 0.000 1.161 159 Y CB -0.265 38.035 38.460 -0.268 0.000 0.970 159 Y HN 0.174 nan 8.280 nan 0.000 0.511 160 F N -0.509 119.605 119.950 0.273 0.000 2.765 160 F HA 0.131 4.656 4.527 -0.003 0.000 0.302 160 F C 1.798 177.643 175.800 0.074 0.000 1.111 160 F CA 0.204 58.318 58.000 0.190 0.000 1.359 160 F CB -0.164 38.997 39.000 0.269 0.000 1.097 160 F HN -0.152 nan 8.300 nan 0.000 0.577 161 K N 0.038 120.547 120.400 0.181 0.000 2.209 161 K HA -0.098 4.220 4.320 -0.003 0.000 0.204 161 K C 1.927 178.561 176.600 0.056 0.000 1.048 161 K CA 1.880 58.230 56.287 0.105 0.000 0.940 161 K CB -0.553 31.985 32.500 0.064 0.000 0.729 161 K HN 0.381 nan 8.250 nan 0.000 0.451 162 T N -3.561 110.984 114.554 -0.016 0.000 2.966 162 T HA 0.205 4.553 4.350 -0.003 0.000 0.254 162 T C 0.271 174.908 174.700 -0.105 0.000 0.961 162 T CA -0.536 61.532 62.100 -0.053 0.000 0.915 162 T CB 0.335 69.159 68.868 -0.073 0.000 1.186 162 T HN -0.226 nan 8.240 nan 0.000 0.505 163 E N 2.048 122.102 120.200 -0.243 0.000 2.280 163 E HA 0.388 4.736 4.350 -0.003 0.000 0.264 163 E C -0.233 176.387 176.600 0.033 0.000 1.064 163 E CA -0.699 55.523 56.400 -0.298 0.000 0.900 163 E CB 1.066 30.162 29.700 -1.008 0.000 1.123 163 E HN 0.558 nan 8.360 nan 0.000 0.418 164 E N 1.166 121.429 120.200 0.104 0.000 2.413 164 E HA -0.007 4.341 4.350 -0.003 0.000 0.263 164 E C -0.528 176.292 176.600 0.367 0.000 1.015 164 E CA -0.011 56.519 56.400 0.216 0.000 0.916 164 E CB 0.582 30.404 29.700 0.202 0.000 0.947 164 E HN 0.304 nan 8.360 nan 0.000 0.440 165 M N 5.932 125.700 119.600 0.281 0.000 2.108 165 M HA 0.296 4.775 4.480 -0.003 0.000 0.354 165 M C -2.239 174.165 176.300 0.174 0.000 1.229 165 M CA -2.114 53.304 55.300 0.197 0.000 1.081 165 M CB 1.123 33.697 32.600 -0.043 0.000 1.606 165 M HN 0.333 nan 8.290 nan 0.000 0.467 166 P HA 0.108 nan 4.420 nan 0.000 0.269 166 P C -0.047 177.326 177.300 0.120 0.000 1.215 166 P CA -0.116 63.024 63.100 0.067 0.000 0.780 166 P CB 0.525 32.219 31.700 -0.009 0.000 0.898 167 T N 0.811 115.413 114.554 0.080 0.000 2.809 167 T HA 0.066 4.414 4.350 -0.003 0.000 0.260 167 T C 0.866 175.624 174.700 0.097 0.000 1.039 167 T CA 1.016 63.173 62.100 0.095 0.000 1.141 167 T CB -0.439 68.435 68.868 0.011 0.000 0.869 167 T HN 0.438 nan 8.240 nan 0.000 0.437 168 L N -2.546 118.706 121.223 0.048 0.000 2.403 168 L HA 0.929 5.267 4.340 -0.003 0.000 0.253 168 L C -0.432 176.435 176.870 -0.005 0.000 1.045 168 L CA -1.216 53.679 54.840 0.091 0.000 0.845 168 L CB 1.928 44.057 42.059 0.117 0.000 1.447 168 L HN 0.232 nan 8.230 nan 0.000 0.411 169 G N -0.104 108.735 108.800 0.065 0.000 2.315 169 G HA2 0.426 4.384 3.960 -0.003 0.000 0.294 169 G HA3 0.426 4.384 3.960 -0.003 0.000 0.294 169 G C -2.638 172.363 174.900 0.168 0.000 1.300 169 G CA -0.547 44.501 45.100 -0.088 0.000 0.843 169 G HN 0.672 nan 8.290 nan 0.000 0.527 170 F N 0.923 120.809 119.950 -0.107 0.000 2.518 170 F HA 0.784 5.309 4.527 -0.003 0.000 0.323 170 F C 0.008 175.767 175.800 -0.067 0.000 1.129 170 F CA -0.800 57.250 58.000 0.084 0.000 0.920 170 F CB 2.144 41.349 39.000 0.342 0.000 1.160 170 F HN 1.103 nan 8.300 nan 0.000 0.440 171 A N 7.989 130.505 122.820 -0.508 0.000 3.300 171 A HA 0.421 4.739 4.320 -0.003 0.000 0.300 171 A C -2.251 175.078 177.584 -0.424 0.000 1.099 171 A CA -0.855 50.892 52.037 -0.483 0.000 0.846 171 A CB -0.147 18.610 19.000 -0.405 0.000 1.255 171 A HN 0.493 nan 8.150 nan 0.000 0.519 172 P HA -0.158 nan 4.420 nan 0.000 0.218 172 P C 0.280 177.507 177.300 -0.122 0.000 1.146 172 P CA 1.359 64.211 63.100 -0.413 0.000 0.813 172 P CB 0.370 31.838 31.700 -0.387 0.000 0.778 173 D N -0.884 119.484 120.400 -0.053 0.000 2.360 173 D HA 0.201 4.839 4.640 -0.003 0.000 0.210 173 D C 0.696 177.044 176.300 0.080 0.000 1.047 173 D CA 0.197 54.216 54.000 0.032 0.000 0.854 173 D CB 0.338 41.171 40.800 0.054 0.000 0.936 173 D HN 0.128 nan 8.370 nan 0.000 0.514 174 A N 0.569 123.457 122.820 0.112 0.000 2.317 174 A HA 0.303 4.621 4.320 -0.003 0.000 0.327 174 A C 0.998 178.617 177.584 0.059 0.000 1.178 174 A CA -0.518 51.609 52.037 0.149 0.000 0.817 174 A CB 1.723 20.907 19.000 0.307 0.000 1.189 174 A HN -0.052 nan 8.150 nan 0.000 0.489 175 E N 1.475 121.678 120.200 0.006 0.000 2.158 175 E HA 0.012 4.360 4.350 -0.003 0.000 0.191 175 E C -0.751 175.587 176.600 -0.437 0.000 0.982 175 E CA 0.947 57.205 56.400 -0.237 0.000 0.823 175 E CB 0.052 29.522 29.700 -0.382 0.000 0.766 175 E HN 0.650 nan 8.360 nan 0.000 0.468 176 F N 1.828 121.857 119.950 0.132 0.000 2.542 176 F HA 0.356 4.881 4.527 -0.003 0.000 0.323 176 F C -2.267 173.587 175.800 0.090 0.000 1.411 176 F CA -2.479 55.598 58.000 0.129 0.000 1.124 176 F CB 1.104 40.162 39.000 0.097 0.000 1.331 176 F HN -0.096 nan 8.300 nan 0.000 0.560 177 P HA -0.048 nan 4.420 nan 0.000 0.272 177 P C -0.008 177.203 177.300 -0.149 0.000 1.223 177 P CA -0.180 62.906 63.100 -0.022 0.000 0.784 177 P CB 1.470 32.989 31.700 -0.302 0.000 0.923 178 c N 4.767 123.126 118.600 -0.401 0.000 2.615 178 c HA 0.422 4.990 4.570 -0.003 0.000 0.503 178 c C 0.094 173.786 174.090 -0.663 0.000 1.039 178 c CA -0.331 55.629 56.329 -0.616 0.000 1.226 178 c CB -2.991 38.871 42.510 -1.080 0.000 1.447 178 c HN 0.298 nan 8.230 nan 0.000 0.572 179 I N 3.662 124.007 120.570 -0.374 0.000 2.499 179 I HA 0.265 4.433 4.170 -0.003 0.000 0.288 179 I C -0.062 176.029 176.117 -0.043 0.000 1.048 179 I CA -0.621 60.524 61.300 -0.259 0.000 1.062 179 I CB 1.438 39.190 38.000 -0.413 0.000 1.238 179 I HN 0.489 nan 8.210 nan 0.000 0.426 180 H N 3.345 122.420 119.070 0.009 0.000 3.016 180 H HA 0.238 4.793 4.556 -0.003 0.000 0.345 180 H C 0.681 176.058 175.328 0.080 0.000 1.066 180 H CA 1.637 57.705 56.048 0.033 0.000 1.390 180 H CB 0.798 30.569 29.762 0.016 0.000 1.344 180 H HN 0.845 nan 8.280 nan 0.000 0.605 181 G N 1.480 110.367 108.800 0.144 0.000 3.554 181 G HA2 0.033 3.992 3.960 -0.003 0.000 0.168 181 G HA3 0.033 3.992 3.960 -0.003 0.000 0.168 181 G C -0.751 174.094 174.900 -0.090 0.000 1.271 181 G CA -0.551 44.557 45.100 0.013 0.000 1.339 181 G HN 0.471 nan 8.290 nan 0.000 0.731 182 E N 1.529 121.568 120.200 -0.268 0.000 2.283 182 E HA 0.312 4.660 4.350 -0.003 0.000 0.278 182 E C -0.334 176.149 176.600 -0.194 0.000 1.027 182 E CA -0.382 55.848 56.400 -0.283 0.000 0.843 182 E CB 2.371 31.776 29.700 -0.492 0.000 1.062 182 E HN 0.365 nan 8.360 nan 0.000 0.401 183 K N 0.855 121.186 120.400 -0.114 0.000 2.319 183 K HA 0.181 4.499 4.320 -0.003 0.000 0.265 183 K C 0.380 176.872 176.600 -0.179 0.000 1.000 183 K CA -0.101 56.121 56.287 -0.108 0.000 0.943 183 K CB 0.532 32.992 32.500 -0.067 0.000 0.950 183 K HN 0.585 nan 8.250 nan 0.000 0.485 184 G N 2.784 111.357 108.800 -0.379 0.000 2.442 184 G HA2 0.426 4.384 3.960 -0.003 0.000 0.249 184 G HA3 0.426 4.384 3.960 -0.003 0.000 0.249 184 G C -0.616 174.011 174.900 -0.455 0.000 1.263 184 G CA -0.480 44.212 45.100 -0.681 0.000 0.846 184 G HN 0.567 nan 8.290 nan 0.000 0.555 185 I N 1.296 121.724 120.570 -0.237 0.000 2.571 185 I HA 0.395 4.563 4.170 -0.003 0.000 0.289 185 I C 0.036 176.129 176.117 -0.040 0.000 1.115 185 I CA -0.635 60.623 61.300 -0.070 0.000 1.045 185 I CB 2.684 40.671 38.000 -0.022 0.000 1.238 185 I HN 0.702 nan 8.210 nan 0.000 0.424 186 T N 1.063 115.609 114.554 -0.013 0.000 2.865 186 T HA 0.888 5.236 4.350 -0.003 0.000 0.294 186 T C -0.499 174.219 174.700 0.030 0.000 1.119 186 T CA -0.707 61.377 62.100 -0.027 0.000 1.007 186 T CB 2.276 71.027 68.868 -0.195 0.000 1.225 186 T HN 0.612 nan 8.240 nan 0.000 0.515 187 T N -0.282 114.304 114.554 0.053 0.000 2.894 187 T HA 0.801 5.149 4.350 -0.003 0.000 0.309 187 T C -1.099 173.694 174.700 0.154 0.000 1.208 187 T CA -0.966 61.105 62.100 -0.049 0.000 1.016 187 T CB 1.480 70.121 68.868 -0.378 0.000 1.192 187 T HN 1.386 nan 8.240 nan 0.000 0.491 188 F N -1.294 118.751 119.950 0.158 0.000 2.770 188 F HA 0.775 5.300 4.527 -0.003 0.000 0.313 188 F C -2.027 173.969 175.800 0.326 0.000 1.154 188 F CA -1.147 56.983 58.000 0.217 0.000 0.923 188 F CB 0.788 39.942 39.000 0.255 0.000 1.301 188 F HN 0.444 nan 8.300 nan 0.000 0.449 189 D N 1.870 122.599 120.400 0.548 0.000 2.269 189 D HA 0.633 5.271 4.640 -0.003 0.000 0.244 189 D C -0.870 175.754 176.300 0.539 0.000 0.992 189 D CA -0.238 54.040 54.000 0.463 0.000 0.894 189 D CB 2.474 43.481 40.800 0.345 0.000 1.248 189 D HN 0.624 nan 8.370 nan 0.000 0.468 190 L N 1.050 122.589 121.223 0.527 0.000 2.305 190 L HA 0.546 4.884 4.340 -0.003 0.000 0.284 190 L C -0.600 176.571 176.870 0.502 0.000 1.013 190 L CA -0.933 54.228 54.840 0.536 0.000 0.819 190 L CB 1.503 43.899 42.059 0.562 0.000 1.227 190 L HN -0.053 nan 8.230 nan 0.000 0.417 191 V N 2.561 122.691 119.914 0.361 0.000 2.604 191 V HA 0.349 4.467 4.120 -0.003 0.000 0.305 191 V C -0.234 175.753 176.094 -0.178 0.000 1.043 191 V CA -0.672 61.706 62.300 0.130 0.000 0.888 191 V CB 1.936 33.803 31.823 0.074 0.000 0.995 191 V HN 0.762 nan 8.190 nan 0.000 0.429 192 Q N 2.764 122.296 119.800 -0.446 0.000 2.243 192 Q HA 0.320 4.658 4.340 -0.003 0.000 0.252 192 Q C -0.236 175.499 176.000 -0.441 0.000 0.909 192 Q CA -0.665 54.607 55.803 -0.885 0.000 0.922 192 Q CB 0.909 29.201 28.738 -0.743 0.000 1.215 192 Q HN 0.747 nan 8.270 nan 0.000 0.427 193 N N 2.634 121.109 118.700 -0.375 0.000 2.454 193 N HA -0.053 4.685 4.740 -0.003 0.000 0.254 193 N C 0.231 175.639 175.510 -0.171 0.000 1.228 193 N CA 0.349 53.281 53.050 -0.196 0.000 0.900 193 N CB 0.688 39.100 38.487 -0.124 0.000 1.089 193 N HN 0.583 nan 8.380 nan 0.000 0.449 194 K N 1.884 122.205 120.400 -0.130 0.000 2.519 194 K HA -0.041 4.277 4.320 -0.003 0.000 0.196 194 K C 1.050 177.595 176.600 -0.093 0.000 1.041 194 K CA 0.136 56.350 56.287 -0.123 0.000 0.954 194 K CB -0.704 31.737 32.500 -0.098 0.000 0.774 194 K HN 0.528 nan 8.250 nan 0.000 0.480 199 Q N -0.154 119.653 119.800 0.012 0.000 2.479 199 Q HA 0.572 4.910 4.340 -0.003 0.000 0.276 199 Q C -1.698 174.309 176.000 0.011 0.000 0.989 199 Q CA -0.516 55.297 55.803 0.015 0.000 0.864 199 Q CB 1.017 29.769 28.738 0.022 0.000 1.444 199 Q HN 0.341 nan 8.270 nan 0.000 0.388 200 D N 1.096 121.502 120.400 0.010 0.000 2.344 200 D HA 0.191 4.829 4.640 -0.003 0.000 0.244 200 D C -0.218 176.084 176.300 0.004 0.000 1.134 200 D CA -0.145 53.858 54.000 0.005 0.000 0.930 200 D CB 0.951 41.753 40.800 0.003 0.000 1.175 200 D HN 0.649 nan 8.370 nan 0.000 0.437 201 E N 0.752 120.950 120.200 -0.003 0.000 2.558 201 E HA 0.138 4.486 4.350 -0.003 0.000 0.255 201 E C -2.004 174.589 176.600 -0.012 0.000 0.968 201 E CA -0.868 55.527 56.400 -0.008 0.000 0.939 201 E CB 0.602 30.292 29.700 -0.017 0.000 0.921 201 E HN 0.365 nan 8.360 nan 0.000 0.477 202 P HA 0.199 nan 4.420 nan 0.000 0.287 202 P C -0.417 176.851 177.300 -0.053 0.000 1.270 202 P CA -0.493 62.604 63.100 -0.005 0.000 0.844 202 P CB 1.092 32.809 31.700 0.027 0.000 1.068 203 D N 0.031 120.390 120.400 -0.070 0.000 2.133 203 D HA -0.147 4.492 4.640 -0.003 0.000 0.195 203 D C -0.006 175.974 176.300 -0.532 0.000 0.997 203 D CA 2.098 55.946 54.000 -0.254 0.000 0.840 203 D CB -0.416 40.292 40.800 -0.153 0.000 0.947 203 D HN 0.466 nan 8.370 nan 0.000 0.452 204 Y N -0.542 119.749 120.300 -0.014 0.000 2.373 204 Y HA 0.333 4.881 4.550 -0.003 0.000 0.336 204 Y C -0.076 175.819 175.900 -0.009 0.000 0.979 204 Y CA -0.890 57.201 58.100 -0.016 0.000 1.080 204 Y CB 1.817 40.257 38.460 -0.033 0.000 1.190 204 Y HN -0.310 nan 8.280 nan 0.000 0.446 205 E N 3.505 123.779 120.200 0.123 0.000 2.145 205 E HA 0.349 4.697 4.350 -0.003 0.000 0.270 205 E C -1.550 175.107 176.600 0.095 0.000 0.906 205 E CA -1.124 55.331 56.400 0.092 0.000 0.761 205 E CB 1.275 31.011 29.700 0.060 0.000 1.116 205 E HN 0.628 nan 8.360 nan 0.000 0.408 206 L N 6.739 128.004 121.223 0.071 0.000 2.385 206 L HA 0.177 4.515 4.340 -0.003 0.000 0.281 206 L C 0.424 177.378 176.870 0.140 0.000 1.106 206 L CA 0.592 55.466 54.840 0.056 0.000 0.856 206 L CB 0.214 42.211 42.059 -0.104 0.000 1.186 206 L HN 0.739 nan 8.230 nan 0.000 0.453 207 I N 2.183 122.830 120.570 0.129 0.000 2.270 207 I HA 0.019 4.187 4.170 -0.003 0.000 0.239 207 I C 0.733 176.952 176.117 0.171 0.000 1.080 207 I CA 1.005 62.382 61.300 0.128 0.000 1.383 207 I CB -0.405 37.642 38.000 0.078 0.000 1.097 207 I HN 0.721 nan 8.210 nan 0.000 0.420 208 T N -2.160 112.495 114.554 0.168 0.000 2.883 208 T HA 0.582 4.930 4.350 -0.003 0.000 0.301 208 T C -1.152 173.698 174.700 0.251 0.000 1.158 208 T CA -0.596 61.622 62.100 0.196 0.000 1.007 208 T CB 2.717 71.643 68.868 0.096 0.000 1.186 208 T HN 0.045 nan 8.240 nan 0.000 0.499 209 F N 0.931 120.947 119.950 0.110 0.000 2.574 209 F HA 0.709 5.234 4.527 -0.003 0.000 0.313 209 F C -1.610 174.249 175.800 0.099 0.000 1.130 209 F CA -0.690 57.373 58.000 0.104 0.000 0.936 209 F CB 1.713 40.794 39.000 0.134 0.000 1.219 209 F HN 0.523 nan 8.300 nan 0.000 0.445 210 K N 4.221 124.446 120.400 -0.291 0.000 2.535 210 K HA 0.502 4.820 4.320 -0.003 0.000 0.250 210 K C -1.527 174.982 176.600 -0.151 0.000 0.948 210 K CA -0.741 55.510 56.287 -0.060 0.000 0.796 210 K CB 1.782 34.273 32.500 -0.016 0.000 1.216 210 K HN 0.534 nan 8.250 nan 0.000 0.432 211 S N 0.774 116.529 115.700 0.092 0.000 2.649 211 S HA 0.700 5.168 4.470 -0.003 0.000 0.274 211 S C -0.839 173.847 174.600 0.143 0.000 1.176 211 S CA 0.313 58.591 58.200 0.130 0.000 0.988 211 S CB 0.942 64.288 63.200 0.244 0.000 1.071 211 S HN 0.993 nan 8.310 nan 0.000 0.478 212 G N 3.984 112.844 108.800 0.101 0.000 2.777 212 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.686 212 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.686 212 G C -0.173 174.739 174.900 0.020 0.000 1.177 212 G CA -0.025 45.110 45.100 0.059 0.000 0.775 212 G HN 0.641 nan 8.290 nan 0.000 0.613 213 E N 0.644 120.847 120.200 0.005 0.000 2.485 213 E HA 0.069 4.417 4.350 -0.003 0.000 0.213 213 E C 1.037 177.632 176.600 -0.008 0.000 0.923 213 E CA 0.328 56.728 56.400 -0.001 0.000 1.054 213 E CB 1.045 30.752 29.700 0.012 0.000 1.077 213 E HN 0.666 nan 8.360 nan 0.000 0.509 214 R N 0.157 120.646 120.500 -0.018 0.000 2.686 214 R HA 0.377 4.715 4.340 -0.003 0.000 0.286 214 R C 0.213 176.498 176.300 -0.025 0.000 0.969 214 R CA -0.589 55.519 56.100 0.014 0.000 0.898 214 R CB 0.998 31.316 30.300 0.030 0.000 1.183 214 R HN -0.056 nan 8.270 nan 0.000 0.456 215 Y N 1.366 121.658 120.300 -0.014 0.000 2.274 215 Y HA -0.223 4.325 4.550 -0.003 0.000 0.290 215 Y C 1.965 177.818 175.900 -0.078 0.000 1.145 215 Y CA 1.737 59.818 58.100 -0.032 0.000 1.203 215 Y CB 0.015 38.458 38.460 -0.028 0.000 0.984 215 Y HN 0.629 nan 8.280 nan 0.000 0.533 216 N N -1.017 117.702 118.700 0.032 0.000 2.268 216 N HA 0.049 4.787 4.740 -0.003 0.000 0.204 216 N C -0.273 175.052 175.510 -0.308 0.000 1.124 216 N CA 0.357 53.304 53.050 -0.171 0.000 0.838 216 N CB 0.063 38.422 38.487 -0.214 0.000 0.994 216 N HN 0.072 nan 8.380 nan 0.000 0.489 217 M N 0.496 120.012 119.600 -0.141 0.000 2.518 217 M HA 0.334 4.812 4.480 -0.003 0.000 0.300 217 M C -0.873 175.402 176.300 -0.041 0.000 1.175 217 M CA -0.884 54.355 55.300 -0.103 0.000 0.890 217 M CB 2.702 35.270 32.600 -0.052 0.000 1.710 217 M HN -0.302 nan 8.290 nan 0.000 0.453 218 V N 3.968 123.873 119.914 -0.015 0.000 2.521 218 V HA 0.144 4.262 4.120 -0.003 0.000 0.286 218 V C -2.049 174.072 176.094 0.044 0.000 1.034 218 V CA -1.018 61.294 62.300 0.020 0.000 1.045 218 V CB 0.278 32.119 31.823 0.030 0.000 0.974 218 V HN 0.600 nan 8.190 nan 0.000 0.480 219 P HA 0.116 nan 4.420 nan 0.000 0.267 219 P C -0.134 177.228 177.300 0.105 0.000 1.209 219 P CA -0.034 63.121 63.100 0.093 0.000 0.763 219 P CB 0.429 32.204 31.700 0.126 0.000 0.816 220 D N 0.745 121.208 120.400 0.105 0.000 2.395 220 D HA 0.049 4.687 4.640 -0.003 0.000 0.213 220 D C -0.149 176.239 176.300 0.148 0.000 1.110 220 D CA 0.218 54.279 54.000 0.103 0.000 0.835 220 D CB -0.378 40.469 40.800 0.078 0.000 0.965 220 D HN 0.447 nan 8.370 nan 0.000 0.505 221 H N -0.469 118.628 119.070 0.045 0.000 2.930 221 H HA 0.696 5.250 4.556 -0.003 0.000 0.371 221 H C -1.737 173.608 175.328 0.028 0.000 1.169 221 H CA -0.514 55.554 56.048 0.033 0.000 1.157 221 H CB 2.045 31.815 29.762 0.014 0.000 1.789 221 H HN 0.081 nan 8.280 nan 0.000 0.547 222 A N 3.288 125.907 122.820 -0.335 0.000 2.574 222 A HA 0.549 4.867 4.320 -0.003 0.000 0.297 222 A C -1.503 175.879 177.584 -0.336 0.000 1.062 222 A CA -0.660 51.255 52.037 -0.204 0.000 0.686 222 A CB 1.911 20.873 19.000 -0.063 0.000 1.285 222 A HN 0.702 nan 8.150 nan 0.000 0.403 223 E N 0.883 120.851 120.200 -0.386 0.000 2.278 223 E HA 0.624 4.972 4.350 -0.003 0.000 0.272 223 E C -1.121 175.232 176.600 -0.412 0.000 0.890 223 E CA -0.608 55.620 56.400 -0.287 0.000 0.770 223 E CB 1.913 31.568 29.700 -0.075 0.000 1.212 223 E HN 1.146 nan 8.360 nan 0.000 0.415 224 A N 4.749 127.426 122.820 -0.238 0.000 2.331 224 A HA 0.679 4.997 4.320 -0.003 0.000 0.320 224 A C -0.699 176.865 177.584 -0.034 0.000 1.138 224 A CA -0.698 51.289 52.037 -0.082 0.000 0.790 224 A CB 0.996 20.037 19.000 0.069 0.000 1.206 224 A HN 0.634 nan 8.150 nan 0.000 0.470 225 R N 1.098 121.610 120.500 0.019 0.000 2.445 225 R HA 0.664 5.002 4.340 -0.003 0.000 0.308 225 R C -1.449 174.884 176.300 0.054 0.000 0.961 225 R CA -0.575 55.540 56.100 0.024 0.000 0.862 225 R CB 2.118 32.434 30.300 0.026 0.000 1.144 225 R HN 0.439 nan 8.270 nan 0.000 0.447 226 V N 4.003 123.948 119.914 0.053 0.000 2.733 226 V HA 0.248 4.366 4.120 -0.003 0.000 0.306 226 V C -0.933 175.209 176.094 0.080 0.000 1.084 226 V CA -0.921 61.430 62.300 0.085 0.000 0.905 226 V CB 2.159 34.052 31.823 0.117 0.000 1.010 226 V HN 0.525 nan 8.190 nan 0.000 0.424 227 L N 5.832 127.096 121.223 0.070 0.000 2.281 227 L HA 0.559 4.898 4.340 -0.003 0.000 0.285 227 L C -0.224 176.655 176.870 0.015 0.000 1.074 227 L CA 0.426 55.287 54.840 0.036 0.000 0.817 227 L CB 1.261 43.332 42.059 0.019 0.000 1.168 227 L HN 0.502 nan 8.230 nan 0.000 0.434 228 V N 5.947 125.850 119.914 -0.018 0.000 2.481 228 V HA 0.256 4.374 4.120 -0.003 0.000 0.286 228 V C 1.087 177.069 176.094 -0.186 0.000 1.042 228 V CA -0.574 61.632 62.300 -0.157 0.000 0.928 228 V CB 1.339 33.120 31.823 -0.070 0.000 0.986 228 V HN 0.862 nan 8.190 nan 0.000 0.462 229 K N 2.191 122.414 120.400 -0.296 0.000 2.098 229 K HA 0.037 4.356 4.320 -0.003 0.000 0.203 229 K C 0.770 177.284 176.600 -0.143 0.000 1.051 229 K CA 1.010 57.186 56.287 -0.186 0.000 0.957 229 K CB 0.348 32.740 32.500 -0.179 0.000 0.738 229 K HN 0.796 nan 8.250 nan 0.000 0.447 230 E N 0.078 120.173 120.200 -0.174 0.000 2.672 230 E HA 0.228 4.576 4.350 -0.003 0.000 0.235 230 E C -0.913 175.651 176.600 -0.060 0.000 0.906 230 E CA -0.793 55.549 56.400 -0.096 0.000 0.973 230 E CB 0.579 30.230 29.700 -0.082 0.000 1.478 230 E HN 0.064 nan 8.360 nan 0.000 0.430 231 N N 0.981 119.668 118.700 -0.022 0.000 2.458 231 N HA -0.005 4.733 4.740 -0.003 0.000 0.258 231 N C 0.141 175.672 175.510 0.034 0.000 1.219 231 N CA 0.511 53.564 53.050 0.006 0.000 0.902 231 N CB 0.421 38.917 38.487 0.015 0.000 1.076 231 N HN 0.413 nan 8.380 nan 0.000 0.455 232 M N 1.039 120.669 119.600 0.050 0.000 2.568 232 M HA -0.013 4.465 4.480 -0.003 0.000 0.226 232 M C 1.242 177.604 176.300 0.103 0.000 1.148 232 M CA 0.213 55.569 55.300 0.094 0.000 1.007 232 M CB -0.071 32.578 32.600 0.082 0.000 1.651 232 M HN 0.429 nan 8.290 nan 0.000 0.488 233 T N 0.375 114.978 114.554 0.081 0.000 2.777 233 T HA -0.128 4.221 4.350 -0.003 0.000 0.266 233 T C 1.234 175.992 174.700 0.098 0.000 1.040 233 T CA 1.376 63.522 62.100 0.077 0.000 1.141 233 T CB -0.127 68.774 68.868 0.056 0.000 0.868 233 T HN 0.368 nan 8.240 nan 0.000 0.444 234 D N 0.559 121.024 120.400 0.108 0.000 2.144 234 D HA -0.039 4.599 4.640 -0.003 0.000 0.200 234 D C 2.160 178.558 176.300 0.163 0.000 0.978 234 D CA 0.502 54.573 54.000 0.119 0.000 0.833 234 D CB -0.605 40.263 40.800 0.113 0.000 0.961 234 D HN 0.169 nan 8.370 nan 0.000 0.470 235 V N 0.535 120.567 119.914 0.198 0.000 2.548 235 V HA -0.136 3.982 4.120 -0.003 0.000 0.249 235 V C 2.119 178.366 176.094 0.254 0.000 1.055 235 V CA 0.967 63.407 62.300 0.234 0.000 1.065 235 V CB -0.189 31.775 31.823 0.235 0.000 0.681 235 V HN 0.118 nan 8.190 nan 0.000 0.462 236 I N -0.211 120.471 120.570 0.187 0.000 2.286 236 I HA -0.190 3.979 4.170 -0.003 0.000 0.245 236 I C 2.516 178.747 176.117 0.190 0.000 1.104 236 I CA 1.610 63.016 61.300 0.176 0.000 1.397 236 I CB -0.261 37.813 38.000 0.123 0.000 1.072 236 I HN 0.364 nan 8.210 nan 0.000 0.417 237 Q N 0.968 120.863 119.800 0.158 0.000 2.167 237 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 237 Q C 1.570 177.684 176.000 0.190 0.000 0.970 237 Q CA 1.686 57.572 55.803 0.140 0.000 0.855 237 Q CB -0.148 28.647 28.738 0.096 0.000 0.911 237 Q HN 0.393 nan 8.270 nan 0.000 0.438 238 D N -0.667 119.881 120.400 0.247 0.000 2.117 238 D HA -0.125 4.513 4.640 -0.003 0.000 0.198 238 D C 1.428 177.963 176.300 0.393 0.000 0.982 238 D CA 0.750 54.964 54.000 0.357 0.000 0.828 238 D CB -0.392 40.649 40.800 0.403 0.000 0.967 238 D HN 0.266 nan 8.370 nan 0.000 0.464 239 F N 2.353 122.314 119.950 0.019 0.000 2.126 239 F HA -0.184 4.342 4.527 -0.003 0.000 0.299 239 F C 2.052 177.786 175.800 -0.110 0.000 1.096 239 F CA 1.280 59.017 58.000 -0.438 0.000 1.255 239 F CB 0.012 38.723 39.000 -0.483 0.000 0.997 239 F HN -0.153 nan 8.300 nan 0.000 0.479 240 E N -0.719 119.461 120.200 -0.033 0.000 2.072 240 E HA -0.278 4.070 4.350 -0.003 0.000 0.191 240 E C 2.139 178.713 176.600 -0.043 0.000 0.985 240 E CA 1.461 57.801 56.400 -0.101 0.000 0.801 240 E CB -1.428 28.279 29.700 0.011 0.000 0.750 240 E HN 0.604 nan 8.360 nan 0.000 0.452 241 Y N 0.794 121.075 120.300 -0.032 0.000 2.274 241 Y HA -0.225 4.323 4.550 -0.003 0.000 0.290 241 Y C 2.125 178.011 175.900 -0.022 0.000 1.145 241 Y CA 1.266 59.358 58.100 -0.013 0.000 1.203 241 Y CB -0.404 38.090 38.460 0.057 0.000 0.984 241 Y HN 0.035 nan 8.280 nan 0.000 0.533 242 F N -0.190 119.671 119.950 -0.148 0.000 2.163 242 F HA -0.140 4.386 4.527 -0.002 0.000 0.297 242 F C 1.842 177.439 175.800 -0.338 0.000 1.094 242 F CA 1.475 59.347 58.000 -0.213 0.000 1.290 242 F CB -0.417 38.550 39.000 -0.054 0.000 1.017 242 F HN -0.009 nan 8.300 nan 0.000 0.483 243 L N 0.098 121.093 121.223 -0.381 0.000 2.083 243 L HA -0.211 4.128 4.340 -0.003 0.000 0.209 243 L C 2.487 179.093 176.870 -0.439 0.000 1.083 243 L CA 1.757 56.326 54.840 -0.452 0.000 0.752 243 L CB -0.844 40.930 42.059 -0.475 0.000 0.899 243 L HN 0.238 nan 8.230 nan 0.000 0.433 244 E N -0.346 119.609 120.200 -0.409 0.000 2.051 244 E HA -0.223 4.125 4.350 -0.003 0.000 0.192 244 E C 2.291 178.547 176.600 -0.574 0.000 0.991 244 E CA 0.976 57.126 56.400 -0.417 0.000 0.799 244 E CB 0.150 29.668 29.700 -0.305 0.000 0.748 244 E HN 0.414 nan 8.360 nan 0.000 0.449 245 Q N 0.051 119.471 119.800 -0.633 0.000 2.224 245 Q HA -0.091 4.247 4.340 -0.003 0.000 0.203 245 Q C 0.875 176.619 176.000 -0.426 0.000 0.970 245 Q CA 1.082 56.538 55.803 -0.578 0.000 0.865 245 Q CB -0.184 28.162 28.738 -0.653 0.000 0.922 245 Q HN 0.274 nan 8.270 nan 0.000 0.445 246 N N -0.364 118.051 118.700 -0.473 0.000 2.235 246 N HA 0.034 4.772 4.740 -0.003 0.000 0.209 246 N C -1.002 174.423 175.510 -0.142 0.000 1.122 246 N CA -0.075 52.812 53.050 -0.272 0.000 0.845 246 N CB 0.229 38.441 38.487 -0.458 0.000 1.004 246 N HN 0.168 nan 8.380 nan 0.000 0.499 247 H N -0.533 118.362 119.070 -0.291 0.000 2.692 247 H HA -0.156 4.399 4.556 -0.003 0.000 0.316 247 H C -0.833 174.350 175.328 -0.242 0.000 1.176 247 H CA 0.444 56.356 56.048 -0.227 0.000 1.142 247 H CB -1.885 27.773 29.762 -0.173 0.000 1.475 247 H HN 0.292 nan 8.280 nan 0.000 0.423 248 L N 0.390 121.479 121.223 -0.223 0.000 2.334 248 L HA 0.368 4.706 4.340 -0.003 0.000 0.273 248 L C 0.540 177.307 176.870 -0.172 0.000 1.013 248 L CA -1.155 53.559 54.840 -0.209 0.000 0.816 248 L CB 1.360 43.261 42.059 -0.262 0.000 1.278 248 L HN 0.149 nan 8.230 nan 0.000 0.431 249 Q N 1.449 121.178 119.800 -0.118 0.000 2.299 249 Q HA 0.674 5.012 4.340 -0.003 0.000 0.246 249 Q C 0.077 176.025 176.000 -0.087 0.000 0.935 249 Q CA -0.217 55.532 55.803 -0.090 0.000 0.887 249 Q CB 1.976 30.686 28.738 -0.047 0.000 1.223 249 Q HN 0.866 nan 8.270 nan 0.000 0.439 250 G N 0.758 109.515 108.800 -0.072 0.000 2.349 250 G HA2 0.473 4.431 3.960 -0.003 0.000 0.294 250 G HA3 0.473 4.431 3.960 -0.003 0.000 0.294 250 G C -1.945 172.992 174.900 0.062 0.000 1.380 250 G CA -0.472 44.623 45.100 -0.010 0.000 0.811 250 G HN 0.720 nan 8.290 nan 0.000 0.519 251 D N -2.081 118.449 120.400 0.217 0.000 2.648 251 D HA 0.605 5.243 4.640 -0.003 0.000 0.244 251 D C -0.533 175.919 176.300 0.253 0.000 1.244 251 D CA -0.167 53.964 54.000 0.219 0.000 0.772 251 D CB 1.561 42.422 40.800 0.102 0.000 1.379 251 D HN 0.826 nan 8.370 nan 0.000 0.428 252 S N -0.096 115.706 115.700 0.170 0.000 2.513 252 S HA 0.800 5.269 4.470 -0.003 0.000 0.299 252 S C -0.720 173.899 174.600 0.031 0.000 1.087 252 S CA -0.652 57.571 58.200 0.038 0.000 1.012 252 S CB 1.790 65.011 63.200 0.036 0.000 1.044 252 S HN 0.760 nan 8.310 nan 0.000 0.485 253 T N 0.830 115.385 114.554 0.001 0.000 2.868 253 T HA 0.575 4.923 4.350 -0.003 0.000 0.306 253 T C -1.569 173.134 174.700 0.005 0.000 1.224 253 T CA -0.506 61.602 62.100 0.012 0.000 1.012 253 T CB 1.470 70.348 68.868 0.016 0.000 1.221 253 T HN 0.659 nan 8.240 nan 0.000 0.499 254 V N 2.633 122.554 119.914 0.012 0.000 2.394 254 V HA 0.659 4.777 4.120 -0.003 0.000 0.282 254 V C 0.400 176.500 176.094 0.010 0.000 1.031 254 V CA 0.034 62.341 62.300 0.012 0.000 0.881 254 V CB 1.106 32.938 31.823 0.016 0.000 0.982 254 V HN 1.100 nan 8.190 nan 0.000 0.451 255 D N 2.090 122.496 120.400 0.009 0.000 2.446 255 D HA 0.495 5.134 4.640 -0.003 0.000 0.251 255 D C 0.346 176.651 176.300 0.008 0.000 1.137 255 D CA 0.024 54.029 54.000 0.008 0.000 0.890 255 D CB 1.176 41.981 40.800 0.007 0.000 1.071 255 D HN 0.752 nan 8.370 nan 0.000 0.528 256 S N 0.906 116.610 115.700 0.008 0.000 3.608 256 S HA 0.016 4.484 4.470 -0.003 0.000 0.382 256 S C 1.890 176.494 174.600 0.007 0.000 0.945 256 S CA 1.530 59.734 58.200 0.007 0.000 1.256 256 S CB -1.433 61.771 63.200 0.006 0.000 0.913 256 S HN 2.426 nan 8.310 nan 0.000 0.518 257 G N -0.637 108.168 108.800 0.008 0.000 2.184 257 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.264 257 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.264 257 G C -0.004 174.902 174.900 0.010 0.000 0.975 257 G CA 0.353 45.457 45.100 0.007 0.000 0.642 257 G HN 0.661 nan 8.290 nan 0.000 0.536 258 I N 0.806 121.383 120.570 0.012 0.000 2.377 258 I HA 0.520 4.688 4.170 -0.003 0.000 0.293 258 I C 0.342 176.469 176.117 0.016 0.000 0.987 258 I CA -1.680 59.630 61.300 0.016 0.000 1.185 258 I CB 1.336 39.345 38.000 0.016 0.000 1.341 258 I HN 0.134 nan 8.210 nan 0.000 0.455 259 L N 8.274 129.511 121.223 0.024 0.000 2.313 259 L HA 0.375 4.713 4.340 -0.003 0.000 0.282 259 L C -0.547 176.312 176.870 -0.017 0.000 1.092 259 L CA 0.117 54.965 54.840 0.013 0.000 0.831 259 L CB 0.907 42.991 42.059 0.041 0.000 1.159 259 L HN 0.304 nan 8.230 nan 0.000 0.442 260 V N 7.118 127.007 119.914 -0.041 0.000 2.334 260 V HA 0.393 4.512 4.120 -0.003 0.000 0.281 260 V C 0.046 176.057 176.094 -0.138 0.000 1.016 260 V CA -0.533 61.729 62.300 -0.064 0.000 0.832 260 V CB 1.149 32.954 31.823 -0.030 0.000 0.999 260 V HN 0.605 nan 8.190 nan 0.000 0.439 261 L N 4.426 125.515 121.223 -0.223 0.000 2.307 261 L HA 0.689 5.027 4.340 -0.003 0.000 0.284 261 L C 0.067 176.801 176.870 -0.226 0.000 1.023 261 L CA -0.144 54.434 54.840 -0.437 0.000 0.810 261 L CB 1.976 43.568 42.059 -0.778 0.000 1.231 261 L HN 0.538 nan 8.230 nan 0.000 0.423 262 T N 2.285 116.793 114.554 -0.076 0.000 2.848 262 T HA 0.562 4.910 4.350 -0.003 0.000 0.285 262 T C -0.485 174.276 174.700 0.103 0.000 0.995 262 T CA -0.419 61.657 62.100 -0.041 0.000 0.970 262 T CB 2.335 71.180 68.868 -0.038 0.000 0.976 262 T HN 0.181 nan 8.240 nan 0.000 0.441 263 V N 3.035 122.933 119.914 -0.026 0.000 2.540 263 V HA 0.500 4.618 4.120 -0.003 0.000 0.302 263 V C -0.347 175.678 176.094 -0.115 0.000 1.035 263 V CA -0.907 61.403 62.300 0.016 0.000 0.873 263 V CB 2.027 33.933 31.823 0.140 0.000 0.992 263 V HN 0.783 nan 8.190 nan 0.000 0.428 264 E N 1.833 121.997 120.200 -0.061 0.000 2.214 264 E HA 0.720 5.069 4.350 -0.003 0.000 0.274 264 E C 0.378 176.972 176.600 -0.010 0.000 0.977 264 E CA 0.163 56.548 56.400 -0.024 0.000 0.827 264 E CB 1.921 31.631 29.700 0.017 0.000 1.130 264 E HN 0.848 nan 8.360 nan 0.000 0.394 265 G N 1.426 110.240 108.800 0.023 0.000 3.257 265 G HA2 0.499 4.457 3.960 -0.003 0.000 0.205 265 G HA3 0.499 4.457 3.960 -0.003 0.000 0.205 265 G C -1.100 173.812 174.900 0.020 0.000 1.234 265 G CA -0.537 44.574 45.100 0.017 0.000 0.918 265 G HN 0.329 nan 8.290 nan 0.000 0.602 266 K N -0.127 120.289 120.400 0.027 0.000 2.578 266 K HA 0.602 4.920 4.320 -0.003 0.000 0.250 266 K C -0.825 175.795 176.600 0.034 0.000 0.955 266 K CA -0.626 55.676 56.287 0.024 0.000 0.825 266 K CB 1.685 34.189 32.500 0.007 0.000 1.151 266 K HN 0.628 nan 8.250 nan 0.000 0.432 267 A N 3.407 126.249 122.820 0.036 0.000 2.328 267 A HA 0.595 4.914 4.320 -0.003 0.000 0.284 267 A C -0.321 177.284 177.584 0.036 0.000 1.160 267 A CA -0.371 51.688 52.037 0.037 0.000 0.818 267 A CB 0.400 19.422 19.000 0.037 0.000 1.087 267 A HN 0.595 nan 8.150 nan 0.000 0.504 268 V N 0.046 119.982 119.914 0.037 0.000 3.232 268 V HA 0.474 4.592 4.120 -0.003 0.000 0.303 268 V C -0.129 176.006 176.094 0.069 0.000 1.311 268 V CA -1.077 61.257 62.300 0.056 0.000 1.061 268 V CB 1.292 33.145 31.823 0.050 0.000 1.085 268 V HN 0.974 nan 8.190 nan 0.000 0.447 269 H N 1.026 120.102 119.070 0.010 0.000 2.815 269 H HA 0.228 4.782 4.556 -0.003 0.000 0.350 269 H C 1.460 176.789 175.328 0.001 0.000 1.080 269 H CA 1.169 57.223 56.048 0.010 0.000 1.433 269 H CB 1.790 31.557 29.762 0.009 0.000 1.432 269 H HN 1.117 nan 8.280 nan 0.000 0.592 270 G N 4.481 113.120 108.800 -0.268 0.000 2.516 270 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.221 270 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.221 270 G C 1.791 176.749 174.900 0.097 0.000 1.107 270 G CA 1.003 46.050 45.100 -0.090 0.000 0.747 270 G HN 0.809 nan 8.290 nan 0.000 0.567 271 M N -1.205 118.633 119.600 0.396 0.000 2.460 271 M HA 0.160 4.638 4.480 -0.003 0.000 0.263 271 M C 0.128 176.472 176.300 0.074 0.000 1.071 271 M CA 1.355 56.776 55.300 0.201 0.000 1.096 271 M CB 0.263 32.938 32.600 0.125 0.000 1.408 271 M HN -0.008 nan 8.290 nan 0.000 0.463 272 D N 0.581 121.016 120.400 0.059 0.000 2.337 272 D HA 0.310 4.948 4.640 -0.003 0.000 0.238 272 D C -2.417 173.857 176.300 -0.043 0.000 1.331 272 D CA -1.531 52.459 54.000 -0.015 0.000 0.967 272 D CB 1.521 42.340 40.800 0.033 0.000 1.382 272 D HN -0.106 nan 8.370 nan 0.000 0.549 273 P HA -0.054 nan 4.420 nan 0.000 0.225 273 P C 1.300 178.546 177.300 -0.090 0.000 1.156 273 P CA 0.590 63.631 63.100 -0.099 0.000 0.787 273 P CB 0.164 31.779 31.700 -0.142 0.000 0.802 274 S N -0.908 114.710 115.700 -0.136 0.000 2.547 274 S HA -0.038 4.430 4.470 -0.003 0.000 0.235 274 S C 1.664 176.278 174.600 0.024 0.000 0.980 274 S CA 0.579 58.762 58.200 -0.028 0.000 0.941 274 S CB -1.407 61.851 63.200 0.097 0.000 0.763 274 S HN 0.107 nan 8.310 nan 0.000 0.532 275 I N 1.153 121.732 120.570 0.016 0.000 3.578 275 I HA 0.236 4.404 4.170 -0.003 0.000 0.295 275 I C 1.474 177.602 176.117 0.017 0.000 1.280 275 I CA 0.149 61.463 61.300 0.024 0.000 1.347 275 I CB -0.299 37.718 38.000 0.028 0.000 1.051 275 I HN 0.430 nan 8.210 nan 0.000 0.460 276 G N 0.419 109.228 108.800 0.016 0.000 2.932 276 G HA2 0.598 4.556 3.960 -0.003 0.000 0.283 276 G HA3 0.598 4.556 3.960 -0.003 0.000 0.283 276 G C -1.151 173.770 174.900 0.035 0.000 1.336 276 G CA -0.248 44.865 45.100 0.022 0.000 1.056 276 G HN -0.166 nan 8.290 nan 0.000 0.522 277 V N 1.390 121.329 119.914 0.042 0.000 2.407 277 V HA 0.296 4.414 4.120 -0.003 0.000 0.291 277 V C -0.417 175.755 176.094 0.129 0.000 1.018 277 V CA -1.234 61.107 62.300 0.069 0.000 0.842 277 V CB 1.370 33.174 31.823 -0.031 0.000 0.996 277 V HN 0.684 nan 8.190 nan 0.000 0.426 278 N N 3.687 122.527 118.700 0.234 0.000 2.415 278 N HA 0.219 4.957 4.740 -0.003 0.000 0.250 278 N C 1.057 176.778 175.510 0.351 0.000 1.127 278 N CA 0.449 53.647 53.050 0.248 0.000 0.945 278 N CB 1.859 40.476 38.487 0.217 0.000 1.196 278 N HN 0.783 nan 8.380 nan 0.000 0.499 279 A N 3.542 126.507 122.820 0.243 0.000 1.940 279 A HA -0.068 4.250 4.320 -0.003 0.000 0.219 279 A C 1.911 179.686 177.584 0.319 0.000 1.176 279 A CA 1.824 54.002 52.037 0.235 0.000 0.631 279 A CB -0.756 18.313 19.000 0.115 0.000 0.814 279 A HN 0.670 nan 8.150 nan 0.000 0.446 280 G N -0.297 108.700 108.800 0.329 0.000 2.394 280 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.214 280 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.214 280 G C 1.533 176.700 174.900 0.446 0.000 1.176 280 G CA 0.853 46.231 45.100 0.464 0.000 0.786 280 G HN 0.418 nan 8.290 nan 0.000 0.533 281 L N -0.928 120.504 121.223 0.347 0.000 2.079 281 L HA -0.112 4.226 4.340 -0.003 0.000 0.210 281 L C 2.684 179.684 176.870 0.215 0.000 1.081 281 L CA 1.031 56.026 54.840 0.259 0.000 0.752 281 L CB -0.473 41.742 42.059 0.260 0.000 0.896 281 L HN 0.186 nan 8.230 nan 0.000 0.433 282 Y N -0.825 119.682 120.300 0.344 0.000 2.200 282 Y HA -0.242 4.306 4.550 -0.003 0.000 0.290 282 Y C 2.313 178.404 175.900 0.319 0.000 1.137 282 Y CA 1.087 59.410 58.100 0.372 0.000 1.163 282 Y CB -0.192 38.510 38.460 0.402 0.000 0.988 282 Y HN 0.058 nan 8.280 nan 0.000 0.518 283 L N -0.583 120.913 121.223 0.456 0.000 2.083 283 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 283 L C 1.792 178.832 176.870 0.283 0.000 1.083 283 L CA 1.549 56.622 54.840 0.388 0.000 0.752 283 L CB -0.891 41.411 42.059 0.406 0.000 0.899 283 L HN 0.131 nan 8.230 nan 0.000 0.433 284 L N -0.368 120.977 121.223 0.204 0.000 2.141 284 L HA -0.141 4.197 4.340 -0.003 0.000 0.209 284 L C 2.515 179.290 176.870 -0.158 0.000 1.094 284 L CA 1.551 56.372 54.840 -0.032 0.000 0.763 284 L CB -1.306 40.655 42.059 -0.163 0.000 0.908 284 L HN 0.326 nan 8.230 nan 0.000 0.437 285 K N -0.127 120.143 120.400 -0.218 0.000 2.026 285 K HA -0.247 4.071 4.320 -0.003 0.000 0.208 285 K C 2.224 178.658 176.600 -0.277 0.000 1.048 285 K CA 1.668 57.727 56.287 -0.380 0.000 0.929 285 K CB -0.773 31.288 32.500 -0.731 0.000 0.713 285 K HN 0.169 nan 8.250 nan 0.000 0.439 286 F N 0.999 120.630 119.950 -0.533 0.000 2.069 286 F HA -0.195 4.331 4.527 -0.003 0.000 0.298 286 F C 1.617 177.182 175.800 -0.393 0.000 1.113 286 F CA 1.758 59.267 58.000 -0.818 0.000 1.214 286 F CB -0.303 37.978 39.000 -1.199 0.000 0.978 286 F HN 0.006 nan 8.300 nan 0.000 0.474 287 L N 0.571 121.531 121.223 -0.439 0.000 2.137 287 L HA -0.304 4.034 4.340 -0.003 0.000 0.213 287 L C 2.839 179.451 176.870 -0.429 0.000 1.085 287 L CA 1.129 55.684 54.840 -0.475 0.000 0.760 287 L CB -1.381 40.573 42.059 -0.176 0.000 0.893 287 L HN 0.379 nan 8.230 nan 0.000 0.434 288 A N 0.273 122.894 122.820 -0.332 0.000 2.042 288 A HA -0.258 4.060 4.320 -0.003 0.000 0.222 288 A C 2.436 179.861 177.584 -0.265 0.000 1.167 288 A CA 2.116 54.000 52.037 -0.256 0.000 0.649 288 A CB -0.628 18.238 19.000 -0.225 0.000 0.809 288 A HN 0.595 nan 8.150 nan 0.000 0.457 289 S N -1.552 113.922 115.700 -0.377 0.000 2.522 289 S HA 0.252 4.720 4.470 -0.003 0.000 0.227 289 S C 0.346 174.752 174.600 -0.323 0.000 0.986 289 S CA 0.029 58.038 58.200 -0.320 0.000 0.929 289 S CB -0.423 62.576 63.200 -0.336 0.000 0.769 289 S HN 0.169 nan 8.310 nan 0.000 0.529 290 L N 2.375 123.355 121.223 -0.405 0.000 2.360 290 L HA 0.441 4.779 4.340 -0.003 0.000 0.271 290 L C 0.154 176.936 176.870 -0.145 0.000 1.057 290 L CA -0.606 54.008 54.840 -0.377 0.000 0.803 290 L CB 0.251 41.886 42.059 -0.707 0.000 1.207 290 L HN 0.019 nan 8.230 nan 0.000 0.445 291 N N 2.677 121.393 118.700 0.026 0.000 2.434 291 N HA 0.226 4.965 4.740 -0.003 0.000 0.273 291 N C -0.597 175.002 175.510 0.149 0.000 1.210 291 N CA 0.162 53.271 53.050 0.098 0.000 0.992 291 N CB -0.038 38.532 38.487 0.138 0.000 1.355 291 N HN 0.408 nan 8.380 nan 0.000 0.495 292 L N 0.881 122.142 121.223 0.063 0.000 2.400 292 L HA 0.325 4.663 4.340 -0.003 0.000 0.264 292 L C 1.077 177.985 176.870 0.064 0.000 1.061 292 L CA -1.146 53.737 54.840 0.071 0.000 0.799 292 L CB 0.699 42.764 42.059 0.011 0.000 1.240 292 L HN 0.407 nan 8.230 nan 0.000 0.461 293 D N -0.133 120.307 120.400 0.066 0.000 2.378 293 D HA -0.046 4.592 4.640 -0.003 0.000 0.238 293 D C 0.174 176.516 176.300 0.070 0.000 1.180 293 D CA -0.378 53.660 54.000 0.063 0.000 0.895 293 D CB 0.614 41.457 40.800 0.071 0.000 1.192 293 D HN 0.413 nan 8.370 nan 0.000 0.438 294 N N 1.658 120.401 118.700 0.072 0.000 2.018 294 N HA -0.217 4.521 4.740 -0.003 0.000 0.196 294 N C 1.407 176.987 175.510 0.116 0.000 1.043 294 N CA 1.445 54.545 53.050 0.083 0.000 0.856 294 N CB -0.891 37.638 38.487 0.070 0.000 1.042 294 N HN 0.534 nan 8.380 nan 0.000 0.423 295 N N 0.425 119.206 118.700 0.134 0.000 2.061 295 N HA -0.096 4.642 4.740 -0.003 0.000 0.193 295 N C 1.673 177.340 175.510 0.261 0.000 1.030 295 N CA 1.700 54.870 53.050 0.200 0.000 0.856 295 N CB -0.306 38.303 38.487 0.203 0.000 1.023 295 N HN 0.328 nan 8.380 nan 0.000 0.424 296 A N 0.472 123.382 122.820 0.151 0.000 1.883 296 A HA -0.269 4.050 4.320 -0.003 0.000 0.217 296 A C 2.130 179.754 177.584 0.067 0.000 1.186 296 A CA 1.688 53.683 52.037 -0.070 0.000 0.624 296 A CB -0.825 18.087 19.000 -0.146 0.000 0.822 296 A HN 0.379 nan 8.150 nan 0.000 0.444 297 Q N -0.821 119.025 119.800 0.077 0.000 2.061 297 Q HA -0.120 4.218 4.340 -0.003 0.000 0.204 297 Q C 2.201 178.275 176.000 0.124 0.000 0.984 297 Q CA 1.807 57.648 55.803 0.064 0.000 0.846 297 Q CB -0.359 28.412 28.738 0.055 0.000 0.902 297 Q HN 0.644 nan 8.270 nan 0.000 0.421 298 A N -0.289 122.653 122.820 0.204 0.000 1.969 298 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 298 A C 1.837 179.687 177.584 0.443 0.000 1.169 298 A CA 1.007 53.225 52.037 0.301 0.000 0.635 298 A CB -0.831 18.369 19.000 0.334 0.000 0.810 298 A HN 0.613 nan 8.150 nan 0.000 0.445 299 F N 0.864 120.979 119.950 0.275 0.000 2.075 299 F HA -0.206 4.319 4.527 -0.003 0.000 0.297 299 F C 2.416 178.376 175.800 0.267 0.000 1.113 299 F CA 2.240 60.452 58.000 0.354 0.000 1.218 299 F CB -0.102 38.984 39.000 0.143 0.000 0.984 299 F HN 0.145 nan 8.300 nan 0.000 0.472 300 V N -0.061 119.859 119.914 0.011 0.000 2.343 300 V HA -0.153 3.965 4.120 -0.003 0.000 0.247 300 V C 2.311 178.323 176.094 -0.137 0.000 1.051 300 V CA 1.682 63.876 62.300 -0.177 0.000 1.036 300 V CB -1.755 29.977 31.823 -0.152 0.000 0.654 300 V HN 0.387 nan 8.190 nan 0.000 0.451 301 A N -0.115 122.674 122.820 -0.052 0.000 1.902 301 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 301 A C 2.130 179.608 177.584 -0.177 0.000 1.181 301 A CA 2.004 53.978 52.037 -0.106 0.000 0.623 301 A CB -1.018 17.948 19.000 -0.057 0.000 0.818 301 A HN 0.720 nan 8.150 nan 0.000 0.443 302 F N 0.758 120.566 119.950 -0.236 0.000 2.091 302 F HA -0.221 4.304 4.527 -0.003 0.000 0.299 302 F C 2.801 178.346 175.800 -0.426 0.000 1.103 302 F CA 2.036 59.810 58.000 -0.378 0.000 1.228 302 F CB -0.324 38.393 39.000 -0.472 0.000 0.984 302 F HN 0.252 nan 8.300 nan 0.000 0.477 303 S N 0.299 115.857 115.700 -0.235 0.000 2.359 303 S HA -0.239 4.230 4.470 -0.003 0.000 0.224 303 S C 1.851 176.284 174.600 -0.278 0.000 1.035 303 S CA 1.929 59.907 58.200 -0.371 0.000 1.018 303 S CB -0.536 62.473 63.200 -0.319 0.000 0.876 303 S HN 0.518 nan 8.310 nan 0.000 0.448 304 N N 1.169 119.712 118.700 -0.261 0.000 2.166 304 N HA -0.072 4.666 4.740 -0.003 0.000 0.186 304 N C 1.803 177.165 175.510 -0.247 0.000 1.019 304 N CA 1.069 53.991 53.050 -0.213 0.000 0.856 304 N CB -0.479 37.868 38.487 -0.233 0.000 0.993 304 N HN 0.517 nan 8.380 nan 0.000 0.426 305 R N -0.801 119.438 120.500 -0.434 0.000 2.093 305 R HA -0.039 4.299 4.340 -0.003 0.000 0.224 305 R C 0.841 176.741 176.300 -0.667 0.000 1.101 305 R CA 1.146 56.874 56.100 -0.620 0.000 0.979 305 R CB -0.007 29.738 30.300 -0.925 0.000 0.877 305 R HN 0.225 nan 8.270 nan 0.000 0.441 306 Y N -0.939 119.076 120.300 -0.474 0.000 2.483 306 Y HA 0.237 4.785 4.550 -0.003 0.000 0.258 306 Y C 1.527 177.274 175.900 -0.255 0.000 1.083 306 Y CA 0.061 57.929 58.100 -0.386 0.000 1.283 306 Y CB 0.641 38.764 38.460 -0.562 0.000 1.178 306 Y HN -0.053 nan 8.280 nan 0.000 0.515 307 L N -2.575 118.577 121.223 -0.119 0.000 2.586 307 L HA 0.178 4.516 4.340 -0.003 0.000 0.204 307 L C 0.260 177.103 176.870 -0.045 0.000 1.053 307 L CA -0.103 54.678 54.840 -0.098 0.000 0.856 307 L CB -0.127 41.818 42.059 -0.190 0.000 1.192 307 L HN -0.082 nan 8.230 nan 0.000 0.484 308 F N 3.102 122.943 119.950 -0.183 0.000 2.629 308 F HA -0.011 4.514 4.527 -0.003 0.000 0.377 308 F C 1.235 176.949 175.800 -0.143 0.000 1.101 308 F CA 0.120 58.010 58.000 -0.182 0.000 1.301 308 F CB -0.318 38.556 39.000 -0.209 0.000 1.062 308 F HN 0.210 nan 8.300 nan 0.000 0.583 309 N N 3.289 121.407 118.700 -0.969 0.000 2.705 309 N HA -0.260 4.479 4.740 -0.003 0.000 0.255 309 N C -0.895 174.436 175.510 -0.299 0.000 1.008 309 N CA 0.798 53.415 53.050 -0.723 0.000 0.742 309 N CB -0.832 37.148 38.487 -0.846 0.000 0.906 309 N HN 0.463 nan 8.380 nan 0.000 0.541 310 S N -0.005 115.578 115.700 -0.196 0.000 2.387 310 S HA 0.181 4.649 4.470 -0.003 0.000 0.211 310 S C -0.147 174.390 174.600 -0.104 0.000 1.055 310 S CA -0.730 57.417 58.200 -0.088 0.000 1.133 310 S CB 0.682 63.838 63.200 -0.072 0.000 1.235 310 S HN 0.194 nan 8.310 nan 0.000 0.425 311 D N 2.167 122.497 120.400 -0.117 0.000 2.367 311 D HA 0.199 4.837 4.640 -0.003 0.000 0.207 311 D C 0.102 176.050 176.300 -0.587 0.000 1.034 311 D CA 0.555 54.334 54.000 -0.368 0.000 0.861 311 D CB 0.283 40.755 40.800 -0.547 0.000 0.943 311 D HN 0.586 nan 8.370 nan 0.000 0.515 312 F N -0.261 119.671 119.950 -0.030 0.000 2.805 312 F HA 0.314 4.839 4.527 -0.003 0.000 0.317 312 F C 1.470 177.252 175.800 -0.030 0.000 1.146 312 F CA -0.418 57.569 58.000 -0.020 0.000 1.265 312 F CB 1.058 40.053 39.000 -0.008 0.000 0.992 312 F HN -0.105 nan 8.300 nan 0.000 0.511 313 G N 0.341 109.178 108.800 0.062 0.000 2.155 313 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.257 313 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.257 313 G C 0.993 175.920 174.900 0.044 0.000 0.983 313 G CA 0.795 45.908 45.100 0.022 0.000 0.676 313 G HN 0.405 nan 8.290 nan 0.000 0.528 314 E N 0.317 120.559 120.200 0.070 0.000 2.049 314 E HA -0.099 4.249 4.350 -0.003 0.000 0.198 314 E C 2.366 178.996 176.600 0.050 0.000 1.007 314 E CA 1.772 58.208 56.400 0.059 0.000 0.809 314 E CB -0.197 29.533 29.700 0.049 0.000 0.749 314 E HN 0.602 nan 8.360 nan 0.000 0.450 315 K N -0.320 120.103 120.400 0.038 0.000 2.288 315 K HA 0.071 4.389 4.320 -0.003 0.000 0.201 315 K C 1.672 178.368 176.600 0.160 0.000 1.048 315 K CA 0.788 57.115 56.287 0.066 0.000 0.956 315 K CB 0.068 32.581 32.500 0.023 0.000 0.746 315 K HN 0.146 nan 8.250 nan 0.000 0.461 316 M N -0.207 119.432 119.600 0.066 0.000 2.618 316 M HA 0.087 4.565 4.480 -0.003 0.000 0.240 316 M C 0.580 176.891 176.300 0.017 0.000 1.123 316 M CA 0.384 55.657 55.300 -0.045 0.000 1.060 316 M CB 0.510 32.904 32.600 -0.344 0.000 1.535 316 M HN 0.311 nan 8.290 nan 0.000 0.507 317 G N 1.596 110.444 108.800 0.080 0.000 2.249 317 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.273 317 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.273 317 G C 0.271 175.245 174.900 0.123 0.000 1.036 317 G CA 0.237 45.401 45.100 0.105 0.000 0.824 317 G HN 0.562 nan 8.290 nan 0.000 0.504 318 M N -0.545 119.118 119.600 0.106 0.000 2.705 318 M HA 0.217 4.695 4.480 -0.003 0.000 0.387 318 M C 0.886 177.231 176.300 0.074 0.000 1.204 318 M CA -0.349 55.050 55.300 0.166 0.000 0.905 318 M CB 0.746 33.434 32.600 0.147 0.000 1.394 318 M HN 0.211 nan 8.290 nan 0.000 0.515 319 K N 1.648 122.119 120.400 0.118 0.000 2.401 319 K HA 0.166 4.484 4.320 -0.003 0.000 0.278 319 K C -1.606 175.122 176.600 0.214 0.000 1.018 319 K CA 0.595 56.955 56.287 0.121 0.000 0.981 319 K CB 0.669 33.228 32.500 0.098 0.000 0.933 319 K HN 0.173 nan 8.250 nan 0.000 0.477 320 F N 3.847 123.791 119.950 -0.009 0.000 2.722 320 F HA 0.164 4.689 4.527 -0.003 0.000 0.336 320 F C -1.577 174.270 175.800 0.079 0.000 1.216 320 F CA -0.745 57.281 58.000 0.044 0.000 1.065 320 F CB 1.190 40.190 39.000 -0.000 0.000 1.325 320 F HN 0.745 nan 8.300 nan 0.000 0.524 321 H N 5.061 123.908 119.070 -0.372 0.000 2.551 321 H HA 0.696 5.250 4.556 -0.003 0.000 0.321 321 H C -0.728 174.383 175.328 -0.361 0.000 1.028 321 H CA 0.306 56.204 56.048 -0.250 0.000 1.215 321 H CB 1.568 31.215 29.762 -0.192 0.000 1.414 321 H HN 0.897 nan 8.280 nan 0.000 0.480 322 T N 3.678 117.904 114.554 -0.546 0.000 3.068 322 T HA 0.243 4.591 4.350 -0.003 0.000 0.364 322 T C -0.572 173.896 174.700 -0.386 0.000 1.161 322 T CA -0.802 61.107 62.100 -0.317 0.000 1.155 322 T CB 0.030 68.959 68.868 0.101 0.000 1.060 322 T HN 0.605 nan 8.240 nan 0.000 0.513 323 D N 2.787 122.873 120.400 -0.523 0.000 2.517 323 D HA 0.557 5.195 4.640 -0.003 0.000 0.263 323 D C 1.173 177.421 176.300 -0.086 0.000 1.233 323 D CA 0.948 54.734 54.000 -0.356 0.000 0.849 323 D CB 0.141 40.617 40.800 -0.541 0.000 1.261 323 D HN 1.073 nan 8.370 nan 0.000 0.516 324 V N 0.491 120.354 119.914 -0.085 0.000 0.690 324 V HA -0.241 3.877 4.120 -0.003 0.000 0.092 324 V C 0.962 176.919 176.094 -0.228 0.000 0.779 324 V CA 3.161 65.374 62.300 -0.145 0.000 3.099 324 V CB -1.164 30.601 31.823 -0.097 0.000 0.188 324 V HN 0.673 nan 8.190 nan 0.000 0.084 325 M N -0.010 119.442 119.600 -0.246 0.000 2.963 325 M HA 0.866 5.344 4.480 -0.003 0.000 0.350 325 M C 1.646 177.889 176.300 -0.096 0.000 1.253 325 M CA 1.453 56.617 55.300 -0.227 0.000 0.856 325 M CB -0.172 32.198 32.600 -0.384 0.000 1.356 325 M HN 3.125 nan 8.290 nan 0.000 0.510 326 G N -0.156 108.569 108.800 -0.125 0.000 2.549 326 G HA2 0.148 4.106 3.960 -0.003 0.000 0.404 326 G HA3 0.148 4.106 3.960 -0.003 0.000 0.404 326 G C -1.265 173.610 174.900 -0.043 0.000 1.292 326 G CA -0.170 44.897 45.100 -0.055 0.000 0.935 326 G HN 0.816 nan 8.290 nan 0.000 0.512 327 D N -1.476 118.976 120.400 0.087 0.000 2.423 327 D HA 0.593 5.231 4.640 -0.003 0.000 0.235 327 D C 0.326 176.735 176.300 0.181 0.000 1.011 327 D CA -0.344 53.752 54.000 0.161 0.000 0.963 327 D CB 1.918 42.872 40.800 0.257 0.000 1.349 327 D HN 0.462 nan 8.370 nan 0.000 0.508 328 V N 1.152 121.153 119.914 0.145 0.000 2.585 328 V HA 0.290 4.408 4.120 -0.003 0.000 0.296 328 V C 0.504 176.647 176.094 0.082 0.000 1.035 328 V CA 0.418 62.729 62.300 0.019 0.000 1.084 328 V CB 0.520 32.176 31.823 -0.278 0.000 0.953 328 V HN 0.726 nan 8.190 nan 0.000 0.483 329 T N 1.042 115.608 114.554 0.020 0.000 2.887 329 T HA 0.723 5.071 4.350 -0.003 0.000 0.288 329 T C -0.373 174.284 174.700 -0.072 0.000 1.021 329 T CA -0.632 61.413 62.100 -0.092 0.000 1.000 329 T CB 1.858 70.642 68.868 -0.140 0.000 1.034 329 T HN 0.738 nan 8.240 nan 0.000 0.467 330 T N 0.080 114.557 114.554 -0.128 0.000 2.864 330 T HA 0.524 4.872 4.350 -0.003 0.000 0.299 330 T C -0.763 173.877 174.700 -0.101 0.000 1.011 330 T CA -0.847 61.206 62.100 -0.077 0.000 0.975 330 T CB 0.758 69.593 68.868 -0.054 0.000 0.962 330 T HN 0.663 nan 8.240 nan 0.000 0.448 331 N N 3.174 121.831 118.700 -0.071 0.000 2.408 331 N HA 0.407 5.145 4.740 -0.003 0.000 0.280 331 N C -0.534 174.955 175.510 -0.036 0.000 1.002 331 N CA -1.140 51.876 53.050 -0.058 0.000 0.907 331 N CB 0.595 39.052 38.487 -0.050 0.000 1.161 331 N HN 0.557 nan 8.380 nan 0.000 0.488 332 I N 3.430 123.994 120.570 -0.011 0.000 2.276 332 I HA 0.265 4.433 4.170 -0.003 0.000 0.290 332 I C 1.479 177.613 176.117 0.027 0.000 1.109 332 I CA -0.339 60.978 61.300 0.027 0.000 1.229 332 I CB -0.119 37.928 38.000 0.078 0.000 1.452 332 I HN 0.781 nan 8.210 nan 0.000 0.497 333 G N 5.086 113.861 108.800 -0.041 0.000 2.744 333 G HA2 0.244 4.202 3.960 -0.003 0.000 0.211 333 G HA3 0.244 4.202 3.960 -0.003 0.000 0.211 333 G C 0.443 175.273 174.900 -0.117 0.000 1.146 333 G CA 0.271 45.326 45.100 -0.076 0.000 0.787 333 G HN 0.357 nan 8.290 nan 0.000 0.534 334 V N 1.268 121.090 119.914 -0.154 0.000 2.612 334 V HA 0.498 4.616 4.120 -0.003 0.000 0.301 334 V C -1.041 175.086 176.094 0.054 0.000 1.059 334 V CA -0.652 61.574 62.300 -0.123 0.000 0.886 334 V CB 1.968 33.565 31.823 -0.376 0.000 1.007 334 V HN 0.135 nan 8.190 nan 0.000 0.426 335 I N 4.509 125.172 120.570 0.156 0.000 2.500 335 I HA 0.656 4.824 4.170 -0.003 0.000 0.286 335 I C -0.210 176.085 176.117 0.297 0.000 1.063 335 I CA -0.315 61.134 61.300 0.249 0.000 1.062 335 I CB 2.396 40.665 38.000 0.449 0.000 1.223 335 I HN 0.745 nan 8.210 nan 0.000 0.435 336 T N 2.129 116.783 114.554 0.167 0.000 2.896 336 T HA 0.730 5.078 4.350 -0.003 0.000 0.297 336 T C -1.255 173.442 174.700 -0.005 0.000 1.108 336 T CA -0.953 61.245 62.100 0.164 0.000 1.004 336 T CB 2.563 71.464 68.868 0.055 0.000 1.159 336 T HN 0.562 nan 8.240 nan 0.000 0.499 337 Y N 1.242 121.448 120.300 -0.158 0.000 2.465 337 Y HA 0.468 5.016 4.550 -0.003 0.000 0.323 337 Y C -2.158 173.631 175.900 -0.185 0.000 1.191 337 Y CA -0.666 57.185 58.100 -0.416 0.000 1.082 337 Y CB 1.456 39.382 38.460 -0.890 0.000 1.334 337 Y HN 1.185 nan 8.280 nan 0.000 0.449 338 D N 1.774 121.840 120.400 -0.556 0.000 2.579 338 D HA 0.322 4.960 4.640 -0.003 0.000 0.257 338 D C -0.217 175.773 176.300 -0.517 0.000 1.176 338 D CA -0.685 53.160 54.000 -0.259 0.000 0.914 338 D CB 0.980 41.700 40.800 -0.134 0.000 1.431 338 D HN 0.455 nan 8.370 nan 0.000 0.454 339 N N 0.123 118.732 118.700 -0.151 0.000 2.036 339 N HA -0.243 4.495 4.740 -0.003 0.000 0.199 339 N C 1.831 177.199 175.510 -0.236 0.000 1.036 339 N CA 2.861 55.842 53.050 -0.116 0.000 0.870 339 N CB -1.101 37.368 38.487 -0.030 0.000 1.055 339 N HN 0.728 nan 8.380 nan 0.000 0.436 340 E N 0.034 120.115 120.200 -0.199 0.000 2.112 340 E HA -0.074 4.274 4.350 -0.003 0.000 0.190 340 E C 2.085 178.553 176.600 -0.221 0.000 0.979 340 E CA 1.452 57.749 56.400 -0.172 0.000 0.814 340 E CB -1.863 27.769 29.700 -0.113 0.000 0.762 340 E HN 0.672 nan 8.360 nan 0.000 0.460 341 N N 0.469 118.999 118.700 -0.284 0.000 2.013 341 N HA 0.292 5.030 4.740 -0.003 0.000 0.195 341 N C 1.290 176.631 175.510 -0.282 0.000 1.051 341 N CA 2.223 55.113 53.050 -0.266 0.000 0.851 341 N CB -0.237 38.086 38.487 -0.274 0.000 1.044 341 N HN 1.229 nan 8.380 nan 0.000 0.422 342 A N -1.638 120.941 122.820 -0.402 0.000 2.476 342 A HA 0.693 5.011 4.320 -0.003 0.000 0.280 342 A C 0.351 177.483 177.584 -0.754 0.000 1.081 342 A CA 0.052 51.657 52.037 -0.719 0.000 0.753 342 A CB 0.441 18.892 19.000 -0.915 0.000 1.248 342 A HN 2.033 nan 8.150 nan 0.000 0.424 343 G N 0.589 108.976 108.800 -0.687 0.000 3.353 343 G HA2 0.416 4.374 3.960 -0.003 0.000 0.682 343 G HA3 0.416 4.374 3.960 -0.003 0.000 0.682 343 G C -1.158 173.619 174.900 -0.205 0.000 1.192 343 G CA -0.091 44.671 45.100 -0.562 0.000 1.111 343 G HN 2.011 nan 8.290 nan 0.000 0.493 344 L N 2.238 123.353 121.223 -0.179 0.000 2.482 344 L HA 0.923 5.261 4.340 -0.003 0.000 0.263 344 L C -1.386 175.372 176.870 -0.187 0.000 0.957 344 L CA -1.258 53.550 54.840 -0.054 0.000 0.836 344 L CB 1.582 43.635 42.059 -0.010 0.000 1.324 344 L HN 0.372 nan 8.230 nan 0.000 0.406 345 F N 2.432 122.561 119.950 0.299 0.000 2.482 345 F HA 0.682 5.207 4.527 -0.003 0.000 0.331 345 F C 0.821 176.706 175.800 0.142 0.000 1.115 345 F CA -0.669 57.458 58.000 0.212 0.000 0.955 345 F CB 2.146 41.275 39.000 0.215 0.000 1.136 345 F HN 0.477 nan 8.300 nan 0.000 0.452 346 G N 4.096 112.986 108.800 0.150 0.000 2.335 346 G HA2 0.649 4.607 3.960 -0.003 0.000 0.314 346 G HA3 0.649 4.607 3.960 -0.003 0.000 0.314 346 G C -0.925 173.965 174.900 -0.016 0.000 1.129 346 G CA -0.421 44.672 45.100 -0.012 0.000 0.912 346 G HN 0.578 nan 8.290 nan 0.000 0.443 347 I N 2.010 122.601 120.570 0.036 0.000 2.433 347 I HA 0.222 4.391 4.170 -0.003 0.000 0.292 347 I C -0.486 175.544 176.117 -0.145 0.000 1.001 347 I CA -1.000 60.178 61.300 -0.204 0.000 1.119 347 I CB 2.252 39.862 38.000 -0.650 0.000 1.289 347 I HN 0.330 nan 8.210 nan 0.000 0.438 348 N N 7.391 126.074 118.700 -0.027 0.000 2.527 348 N HA 0.355 5.093 4.740 -0.003 0.000 0.236 348 N C -1.392 174.112 175.510 -0.011 0.000 0.999 348 N CA -0.265 52.788 53.050 0.005 0.000 0.935 348 N CB 0.858 39.372 38.487 0.045 0.000 1.132 348 N HN 0.573 nan 8.380 nan 0.000 0.511 349 L N 3.839 125.086 121.223 0.040 0.000 2.272 349 L HA 0.547 4.885 4.340 -0.003 0.000 0.289 349 L C -0.371 176.592 176.870 0.155 0.000 1.032 349 L CA -0.756 54.167 54.840 0.139 0.000 0.810 349 L CB 0.483 42.754 42.059 0.354 0.000 1.205 349 L HN 0.451 nan 8.230 nan 0.000 0.422 350 R N 4.366 124.939 120.500 0.121 0.000 2.604 350 R HA 0.602 4.940 4.340 -0.003 0.000 0.287 350 R C -1.646 174.762 176.300 0.179 0.000 0.970 350 R CA -0.559 55.605 56.100 0.107 0.000 0.946 350 R CB 1.823 32.149 30.300 0.044 0.000 1.127 350 R HN 0.562 nan 8.270 nan 0.000 0.473 351 Y N -0.970 119.349 120.300 0.032 0.000 2.519 351 Y HA 0.563 5.111 4.550 -0.003 0.000 0.336 351 Y C -3.094 172.869 175.900 0.103 0.000 1.089 351 Y CA -3.357 54.774 58.100 0.052 0.000 1.025 351 Y CB 1.403 39.943 38.460 0.133 0.000 1.318 351 Y HN 0.427 nan 8.280 nan 0.000 0.452 352 P HA 0.076 nan 4.420 nan 0.000 0.277 352 P C -0.330 177.148 177.300 0.297 0.000 1.240 352 P CA -0.165 63.067 63.100 0.220 0.000 0.798 352 P CB 1.185 33.055 31.700 0.284 0.000 0.979 353 E N 0.887 121.212 120.200 0.207 0.000 2.608 353 E HA 0.087 4.436 4.350 -0.003 0.000 0.259 353 E C 1.449 178.198 176.600 0.248 0.000 0.951 353 E CA 1.933 58.441 56.400 0.180 0.000 0.945 353 E CB -0.377 29.344 29.700 0.035 0.000 0.916 353 E HN 0.815 nan 8.360 nan 0.000 0.477 354 G N 4.118 113.035 108.800 0.195 0.000 2.391 354 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.204 354 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.204 354 G C 0.191 175.011 174.900 -0.133 0.000 1.012 354 G CA -0.126 45.086 45.100 0.187 0.000 0.651 354 G HN 0.500 nan 8.290 nan 0.000 0.494 355 F N 2.920 122.560 119.950 -0.515 0.000 2.467 355 F HA 0.573 5.099 4.527 -0.003 0.000 0.362 355 F C 0.680 176.247 175.800 -0.388 0.000 1.090 355 F CA -0.290 57.212 58.000 -0.829 0.000 1.202 355 F CB 0.732 39.338 39.000 -0.657 0.000 1.113 355 F HN 0.106 nan 8.300 nan 0.000 0.541 356 E N 7.335 126.893 120.200 -1.071 0.000 1.856 356 E HA -0.013 4.335 4.350 -0.003 0.000 0.263 356 E C 0.526 176.523 176.600 -1.005 0.000 1.137 356 E CA -0.272 55.660 56.400 -0.779 0.000 1.007 356 E CB 0.139 29.561 29.700 -0.464 0.000 1.117 356 E HN 0.795 nan 8.360 nan 0.000 0.438 357 F N 2.735 122.067 119.950 -1.029 0.000 2.095 357 F HA -0.234 4.291 4.527 -0.003 0.000 0.298 357 F C 1.683 177.225 175.800 -0.430 0.000 1.104 357 F CA 1.873 59.411 58.000 -0.770 0.000 1.232 357 F CB 0.283 38.847 39.000 -0.727 0.000 0.987 357 F HN 0.289 nan 8.300 nan 0.000 0.475 358 E N 0.533 120.465 120.200 -0.446 0.000 2.058 358 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 358 E C 2.131 178.480 176.600 -0.419 0.000 0.997 358 E CA 1.820 57.958 56.400 -0.436 0.000 0.801 358 E CB -0.237 29.365 29.700 -0.163 0.000 0.746 358 E HN 0.421 nan 8.360 nan 0.000 0.450 359 K N 0.063 120.251 120.400 -0.354 0.000 2.097 359 K HA -0.033 4.285 4.320 -0.003 0.000 0.205 359 K C 2.155 178.579 176.600 -0.292 0.000 1.050 359 K CA 0.966 57.088 56.287 -0.275 0.000 0.938 359 K CB -0.130 32.233 32.500 -0.227 0.000 0.718 359 K HN 0.102 nan 8.250 nan 0.000 0.442 360 A N 1.306 123.882 122.820 -0.407 0.000 1.858 360 A HA -0.213 4.105 4.320 -0.003 0.000 0.216 360 A C 2.145 179.567 177.584 -0.270 0.000 1.190 360 A CA 1.631 53.487 52.037 -0.303 0.000 0.617 360 A CB -0.431 18.393 19.000 -0.294 0.000 0.827 360 A HN 0.144 nan 8.150 nan 0.000 0.443 361 M N -0.012 119.294 119.600 -0.490 0.000 2.117 361 M HA -0.135 4.343 4.480 -0.003 0.000 0.262 361 M C 1.424 177.589 176.300 -0.224 0.000 1.065 361 M CA 1.625 56.666 55.300 -0.432 0.000 1.114 361 M CB -0.663 31.471 32.600 -0.777 0.000 1.361 361 M HN 0.403 nan 8.290 nan 0.000 0.408 362 D N -0.601 119.659 120.400 -0.232 0.000 2.126 362 D HA -0.232 4.406 4.640 -0.003 0.000 0.190 362 D C 2.123 178.373 176.300 -0.084 0.000 1.001 362 D CA 1.187 55.102 54.000 -0.141 0.000 0.841 362 D CB -0.378 40.340 40.800 -0.136 0.000 0.949 362 D HN 0.264 nan 8.370 nan 0.000 0.446 363 R N -0.196 120.265 120.500 -0.065 0.000 2.093 363 R HA -0.083 4.255 4.340 -0.003 0.000 0.224 363 R C 2.291 178.611 176.300 0.033 0.000 1.101 363 R CA 0.468 56.559 56.100 -0.014 0.000 0.979 363 R CB -0.808 29.489 30.300 -0.004 0.000 0.877 363 R HN 0.192 nan 8.270 nan 0.000 0.441 364 F N 1.442 121.321 119.950 -0.119 0.000 2.134 364 F HA -0.104 4.422 4.527 -0.003 0.000 0.299 364 F C 2.170 177.923 175.800 -0.078 0.000 1.097 364 F CA 1.565 59.492 58.000 -0.121 0.000 1.264 364 F CB -0.506 38.395 39.000 -0.165 0.000 1.001 364 F HN 0.109 nan 8.300 nan 0.000 0.479 365 A N -0.166 122.593 122.820 -0.101 0.000 1.930 365 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 365 A C 2.244 179.760 177.584 -0.114 0.000 1.175 365 A CA 1.700 53.657 52.037 -0.133 0.000 0.627 365 A CB -1.117 17.845 19.000 -0.062 0.000 0.815 365 A HN 0.585 nan 8.150 nan 0.000 0.443 366 N N -0.694 117.956 118.700 -0.084 0.000 2.171 366 N HA -0.176 4.562 4.740 -0.003 0.000 0.184 366 N C 1.906 177.376 175.510 -0.066 0.000 1.021 366 N CA 1.311 54.325 53.050 -0.060 0.000 0.854 366 N CB -0.131 38.331 38.487 -0.042 0.000 0.994 366 N HN 0.683 nan 8.380 nan 0.000 0.426 367 E N 1.096 121.248 120.200 -0.080 0.000 2.110 367 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 367 E C 2.070 178.650 176.600 -0.033 0.000 0.988 367 E CA 1.030 57.403 56.400 -0.045 0.000 0.804 367 E CB -0.106 29.588 29.700 -0.010 0.000 0.745 367 E HN 0.606 nan 8.360 nan 0.000 0.458 368 I N -2.381 118.107 120.570 -0.135 0.000 3.578 368 I HA 0.063 4.232 4.170 -0.003 0.000 0.295 368 I C 2.360 178.571 176.117 0.157 0.000 1.280 368 I CA 0.819 62.174 61.300 0.092 0.000 1.347 368 I CB -0.575 37.380 38.000 -0.075 0.000 1.051 368 I HN -0.006 nan 8.210 nan 0.000 0.460 369 Q N 1.592 121.407 119.800 0.025 0.000 2.135 369 Q HA -0.301 4.037 4.340 -0.003 0.000 0.204 369 Q C 2.169 178.167 176.000 -0.004 0.000 0.981 369 Q CA 2.327 58.146 55.803 0.027 0.000 0.856 369 Q CB -1.159 27.572 28.738 -0.012 0.000 0.902 369 Q HN 0.795 nan 8.270 nan 0.000 0.425 370 Q N -1.265 118.463 119.800 -0.120 0.000 2.142 370 Q HA -0.230 4.108 4.340 -0.003 0.000 0.213 370 Q C 1.177 176.998 176.000 -0.297 0.000 1.004 370 Q CA 2.421 58.034 55.803 -0.316 0.000 0.883 370 Q CB -0.272 28.058 28.738 -0.680 0.000 0.939 370 Q HN 0.900 nan 8.270 nan 0.000 0.413 371 Y N -1.438 119.008 120.300 0.244 0.000 2.470 371 Y HA 0.307 4.855 4.550 -0.003 0.000 0.284 371 Y C 1.171 177.294 175.900 0.372 0.000 1.188 371 Y CA 0.302 58.615 58.100 0.354 0.000 1.269 371 Y CB 0.548 39.329 38.460 0.534 0.000 1.094 371 Y HN 0.239 nan 8.280 nan 0.000 0.518 372 G N 0.104 109.073 108.800 0.282 0.000 2.225 372 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.264 372 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.264 372 G C -0.370 174.530 174.900 0.000 0.000 1.060 372 G CA -0.243 44.923 45.100 0.111 0.000 0.833 372 G HN 0.287 nan 8.290 nan 0.000 0.498 373 F N 0.084 120.073 119.950 0.065 0.000 2.508 373 F HA 0.608 5.133 4.527 -0.003 0.000 0.325 373 F C 0.499 176.297 175.800 -0.003 0.000 1.090 373 F CA -0.856 57.134 58.000 -0.016 0.000 0.945 373 F CB 1.582 40.477 39.000 -0.175 0.000 1.156 373 F HN -0.039 nan 8.300 nan 0.000 0.463 374 E N 1.825 122.115 120.200 0.150 0.000 2.207 374 E HA 0.452 4.800 4.350 -0.003 0.000 0.270 374 E C -1.141 175.559 176.600 0.167 0.000 0.927 374 E CA -0.748 55.718 56.400 0.110 0.000 0.799 374 E CB 2.815 32.549 29.700 0.057 0.000 1.172 374 E HN 0.214 nan 8.360 nan 0.000 0.404 375 V N 2.567 122.559 119.914 0.130 0.000 2.407 375 V HA 0.213 4.332 4.120 -0.003 0.000 0.278 375 V C 0.043 176.226 176.094 0.148 0.000 1.037 375 V CA -0.544 61.857 62.300 0.170 0.000 0.900 375 V CB 1.254 33.127 31.823 0.084 0.000 0.983 375 V HN 0.481 nan 8.190 nan 0.000 0.459 376 K N 5.349 125.881 120.400 0.219 0.000 2.527 376 K HA 0.463 4.781 4.320 -0.003 0.000 0.240 376 K C -1.093 175.648 176.600 0.236 0.000 0.989 376 K CA -0.506 55.891 56.287 0.183 0.000 0.985 376 K CB 0.601 33.203 32.500 0.169 0.000 1.221 376 K HN 0.397 nan 8.250 nan 0.000 0.458 377 L N 3.341 124.674 121.223 0.183 0.000 2.499 377 L HA 0.259 4.597 4.340 -0.003 0.000 0.273 377 L C 1.250 178.242 176.870 0.204 0.000 1.195 377 L CA 0.882 55.859 54.840 0.228 0.000 0.882 377 L CB 0.616 42.770 42.059 0.159 0.000 1.133 377 L HN 0.846 nan 8.230 nan 0.000 0.483 378 G N 3.338 112.278 108.800 0.233 0.000 2.928 378 G HA2 0.167 4.125 3.960 -0.003 0.000 0.163 378 G HA3 0.167 4.125 3.960 -0.003 0.000 0.163 378 G C -0.221 174.735 174.900 0.094 0.000 1.573 378 G CA -0.438 44.729 45.100 0.110 0.000 1.084 378 G HN 0.542 nan 8.290 nan 0.000 0.569 379 K N -0.488 119.934 120.400 0.037 0.000 2.174 379 K HA 0.462 4.780 4.320 -0.003 0.000 0.275 379 K C -1.340 175.278 176.600 0.029 0.000 1.015 379 K CA -0.326 55.978 56.287 0.028 0.000 0.933 379 K CB 1.334 33.831 32.500 -0.005 0.000 1.025 379 K HN 0.068 nan 8.250 nan 0.000 0.463 380 V N 4.797 124.727 119.914 0.028 0.000 2.376 380 V HA 0.173 4.291 4.120 -0.003 0.000 0.287 380 V C -0.625 175.469 176.094 -0.001 0.000 1.015 380 V CA -0.640 61.659 62.300 -0.002 0.000 0.834 380 V CB 1.212 33.066 31.823 0.052 0.000 1.001 380 V HN 0.815 nan 8.190 nan 0.000 0.428 381 Q N 7.189 126.979 119.800 -0.016 0.000 2.381 381 Q HA 0.456 4.794 4.340 -0.003 0.000 0.263 381 Q C -2.670 173.321 176.000 -0.014 0.000 1.030 381 Q CA -1.792 54.000 55.803 -0.017 0.000 0.772 381 Q CB 2.366 31.097 28.738 -0.011 0.000 1.232 381 Q HN 0.442 nan 8.270 nan 0.000 0.476 382 P HA 0.205 nan 4.420 nan 0.000 0.274 382 P C -2.618 174.714 177.300 0.054 0.000 1.246 382 P CA -1.288 61.824 63.100 0.020 0.000 0.795 382 P CB -0.075 31.669 31.700 0.072 0.000 1.006 383 P HA 0.056 nan 4.420 nan 0.000 0.265 383 P C -0.782 176.626 177.300 0.179 0.000 1.187 383 P CA 0.782 63.881 63.100 -0.002 0.000 0.766 383 P CB -0.180 31.491 31.700 -0.048 0.000 0.820 384 H N -0.800 118.306 119.070 0.061 0.000 3.037 384 H HA 0.488 5.043 4.556 -0.003 0.000 0.336 384 H C -1.745 173.679 175.328 0.159 0.000 1.323 384 H CA -1.154 54.989 56.048 0.158 0.000 1.159 384 H CB 0.366 30.275 29.762 0.244 0.000 1.882 384 H HN 0.350 nan 8.280 nan 0.000 0.535 385 Y N 1.951 122.302 120.300 0.084 0.000 2.308 385 Y HA 0.550 5.098 4.550 -0.003 0.000 0.329 385 Y C -1.091 174.830 175.900 0.034 0.000 1.111 385 Y CA -0.758 57.343 58.100 0.001 0.000 1.179 385 Y CB 1.239 39.704 38.460 0.008 0.000 1.201 385 Y HN 0.573 nan 8.280 nan 0.000 0.483 386 V N 7.378 126.911 119.914 -0.635 0.000 2.327 386 V HA 0.109 4.227 4.120 -0.003 0.000 0.272 386 V C 0.084 175.720 176.094 -0.764 0.000 1.019 386 V CA -0.692 61.296 62.300 -0.521 0.000 0.814 386 V CB 0.750 32.424 31.823 -0.249 0.000 1.040 386 V HN 0.998 nan 8.190 nan 0.000 0.440 387 D N 3.781 123.654 120.400 -0.878 0.000 2.116 387 D HA -0.303 4.335 4.640 -0.003 0.000 0.193 387 D C 1.647 177.838 176.300 -0.182 0.000 0.998 387 D CA 1.493 55.207 54.000 -0.478 0.000 0.836 387 D CB 0.127 40.930 40.800 0.005 0.000 0.951 387 D HN 0.589 nan 8.370 nan 0.000 0.449 388 K N 0.804 121.118 120.400 -0.144 0.000 2.442 388 K HA -0.136 4.182 4.320 -0.003 0.000 0.200 388 K C 1.179 177.730 176.600 -0.083 0.000 1.045 388 K CA 1.068 57.306 56.287 -0.081 0.000 0.937 388 K CB -0.115 32.343 32.500 -0.070 0.000 0.757 388 K HN 0.211 nan 8.250 nan 0.000 0.474 389 N N 0.145 118.769 118.700 -0.126 0.000 2.227 389 N HA -0.054 4.684 4.740 -0.003 0.000 0.196 389 N C -0.525 174.948 175.510 -0.061 0.000 1.142 389 N CA -0.231 52.763 53.050 -0.094 0.000 0.887 389 N CB 0.439 38.859 38.487 -0.111 0.000 1.022 389 N HN 0.202 nan 8.380 nan 0.000 0.500 390 D N 2.592 122.959 120.400 -0.055 0.000 2.383 390 D HA 0.028 4.666 4.640 -0.003 0.000 0.252 390 D C -1.475 174.880 176.300 0.092 0.000 1.166 390 D CA -1.627 52.411 54.000 0.064 0.000 0.879 390 D CB 1.790 42.718 40.800 0.214 0.000 1.164 390 D HN 0.087 nan 8.370 nan 0.000 0.462 391 P HA -0.164 nan 4.420 nan 0.000 0.217 391 P C 1.593 178.955 177.300 0.102 0.000 1.150 391 P CA 0.857 64.003 63.100 0.077 0.000 0.832 391 P CB -0.081 31.665 31.700 0.078 0.000 0.787 392 F N 0.910 120.877 119.950 0.029 0.000 2.163 392 F HA -0.116 4.409 4.527 -0.004 0.000 0.297 392 F C 2.063 177.851 175.800 -0.020 0.000 1.094 392 F CA 1.015 59.023 58.000 0.014 0.000 1.290 392 F CB -0.847 38.178 39.000 0.043 0.000 1.017 392 F HN -0.341 nan 8.300 nan 0.000 0.483 393 V N 0.855 120.841 119.914 0.119 0.000 2.282 393 V HA -0.379 3.740 4.120 -0.003 0.000 0.249 393 V C 2.363 178.346 176.094 -0.185 0.000 1.057 393 V CA 2.487 64.760 62.300 -0.044 0.000 1.032 393 V CB -0.886 31.033 31.823 0.160 0.000 0.645 393 V HN 0.419 nan 8.190 nan 0.000 0.447 394 Q N -0.386 119.354 119.800 -0.101 0.000 2.096 394 Q HA -0.258 4.080 4.340 -0.003 0.000 0.204 394 Q C 2.266 178.171 176.000 -0.158 0.000 0.982 394 Q CA 1.832 57.573 55.803 -0.104 0.000 0.850 394 Q CB -0.227 28.478 28.738 -0.056 0.000 0.901 394 Q HN 0.595 nan 8.270 nan 0.000 0.422 395 K N -0.011 120.262 120.400 -0.210 0.000 2.283 395 K HA -0.112 4.206 4.320 -0.003 0.000 0.202 395 K C 1.790 178.184 176.600 -0.344 0.000 1.048 395 K CA 0.678 56.822 56.287 -0.238 0.000 0.948 395 K CB 0.054 32.421 32.500 -0.221 0.000 0.742 395 K HN 0.098 nan 8.250 nan 0.000 0.458 396 L N -0.005 120.916 121.223 -0.503 0.000 2.023 396 L HA -0.119 4.219 4.340 -0.003 0.000 0.205 396 L C 2.184 178.876 176.870 -0.298 0.000 1.073 396 L CA 0.860 55.385 54.840 -0.526 0.000 0.745 396 L CB -0.446 41.144 42.059 -0.783 0.000 0.900 396 L HN 0.026 nan 8.230 nan 0.000 0.435 397 V N -1.300 118.471 119.914 -0.239 0.000 2.828 397 V HA -0.278 3.840 4.120 -0.003 0.000 0.260 397 V C 2.073 178.124 176.094 -0.072 0.000 1.101 397 V CA 2.470 64.678 62.300 -0.153 0.000 1.123 397 V CB -0.377 31.361 31.823 -0.141 0.000 0.704 397 V HN 0.579 nan 8.190 nan 0.000 0.493 398 T N 0.286 114.792 114.554 -0.080 0.000 2.866 398 T HA 0.144 4.492 4.350 -0.003 0.000 0.250 398 T C 2.090 176.797 174.700 0.011 0.000 1.033 398 T CA 1.218 63.304 62.100 -0.023 0.000 1.145 398 T CB -0.421 68.423 68.868 -0.040 0.000 0.866 398 T HN 0.672 nan 8.240 nan 0.000 0.434 399 A N 1.168 123.960 122.820 -0.046 0.000 1.927 399 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 399 A C 2.044 179.632 177.584 0.007 0.000 1.185 399 A CA 2.155 54.165 52.037 -0.044 0.000 0.639 399 A CB -1.240 17.677 19.000 -0.140 0.000 0.820 399 A HN 0.713 nan 8.150 nan 0.000 0.451 400 Y N 0.378 120.607 120.300 -0.118 0.000 2.049 400 Y HA -0.300 4.248 4.550 -0.003 0.000 0.277 400 Y C 2.534 178.407 175.900 -0.045 0.000 1.143 400 Y CA 2.262 60.311 58.100 -0.085 0.000 1.115 400 Y CB -0.365 38.038 38.460 -0.095 0.000 0.975 400 Y HN 0.243 nan 8.280 nan 0.000 0.487 401 R N 0.527 121.386 120.500 0.597 0.000 2.091 401 R HA -0.205 4.133 4.340 -0.003 0.000 0.238 401 R C 2.135 178.462 176.300 0.045 0.000 1.136 401 R CA 1.542 57.822 56.100 0.301 0.000 0.959 401 R CB -0.579 29.862 30.300 0.235 0.000 0.856 401 R HN 0.402 nan 8.270 nan 0.000 0.437 402 N N 1.262 119.988 118.700 0.044 0.000 2.060 402 N HA -0.188 4.550 4.740 -0.003 0.000 0.195 402 N C 0.403 175.901 175.510 -0.019 0.000 1.028 402 N CA 1.395 54.459 53.050 0.023 0.000 0.861 402 N CB -0.072 38.445 38.487 0.049 0.000 1.029 402 N HN 0.373 nan 8.380 nan 0.000 0.428 403 Q N 0.337 120.092 119.800 -0.074 0.000 3.122 403 Q HA 0.232 4.570 4.340 -0.003 0.000 0.360 403 Q C -0.615 175.232 176.000 -0.255 0.000 1.300 403 Q CA 0.042 55.774 55.803 -0.118 0.000 0.982 403 Q CB 0.344 29.023 28.738 -0.098 0.000 1.534 403 Q HN 0.126 nan 8.270 nan 0.000 0.474 442 K N 1.207 121.585 120.400 -0.037 0.000 2.427 442 K HA 0.676 4.994 4.320 -0.003 0.000 0.252 442 K C -0.002 176.568 176.600 -0.049 0.000 0.931 442 K CA -0.130 56.130 56.287 -0.045 0.000 0.793 442 K CB 0.946 33.427 32.500 -0.033 0.000 1.211 442 K HN 0.908 nan 8.250 nan 0.000 0.426 443 N N 0.615 119.276 118.700 -0.064 0.000 2.747 443 N HA -0.151 4.587 4.740 -0.003 0.000 0.249 443 N C -0.203 175.271 175.510 -0.060 0.000 1.107 443 N CA 1.150 54.164 53.050 -0.061 0.000 0.707 443 N CB -0.702 37.759 38.487 -0.043 0.000 1.054 443 N HN 0.957 nan 8.380 nan 0.000 0.555 444 E N 0.128 120.285 120.200 -0.071 0.000 2.558 444 E HA 0.163 4.511 4.350 -0.003 0.000 0.255 444 E C -0.229 176.338 176.600 -0.056 0.000 0.968 444 E CA 0.697 57.062 56.400 -0.059 0.000 0.939 444 E CB 0.037 29.697 29.700 -0.066 0.000 0.921 444 E HN 0.336 nan 8.360 nan 0.000 0.477 445 Y N 3.528 123.804 120.300 -0.041 0.000 2.588 445 Y HA 0.657 5.205 4.550 -0.003 0.000 0.343 445 Y C -1.201 174.680 175.900 -0.031 0.000 1.065 445 Y CA -1.159 56.917 58.100 -0.039 0.000 1.038 445 Y CB 1.495 39.932 38.460 -0.038 0.000 1.297 445 Y HN 0.681 nan 8.280 nan 0.000 0.467 446 I N 3.204 123.751 120.570 -0.038 0.000 2.499 446 I HA 0.520 4.689 4.170 -0.003 0.000 0.288 446 I C 0.308 176.387 176.117 -0.063 0.000 1.048 446 I CA -0.643 60.633 61.300 -0.040 0.000 1.062 446 I CB 2.127 40.106 38.000 -0.035 0.000 1.238 446 I HN 1.064 nan 8.210 nan 0.000 0.426 447 T N 3.074 117.594 114.554 -0.056 0.000 2.937 447 T HA 0.118 4.466 4.350 -0.003 0.000 0.316 447 T C 0.938 175.555 174.700 -0.137 0.000 1.079 447 T CA -0.118 61.939 62.100 -0.071 0.000 1.131 447 T CB 1.166 70.008 68.868 -0.043 0.000 1.000 447 T HN 0.790 nan 8.240 nan 0.000 0.549 448 K N 2.056 122.352 120.400 -0.174 0.000 2.002 448 K HA -0.084 4.234 4.320 -0.003 0.000 0.209 448 K C 3.008 179.393 176.600 -0.357 0.000 1.048 448 K CA 1.883 57.948 56.287 -0.368 0.000 0.930 448 K CB -0.662 31.681 32.500 -0.262 0.000 0.714 448 K HN 0.752 nan 8.250 nan 0.000 0.438 449 K N 1.515 121.854 120.400 -0.100 0.000 2.113 449 K HA -0.279 4.039 4.320 -0.003 0.000 0.208 449 K C 1.849 178.461 176.600 0.020 0.000 1.047 449 K CA 2.150 58.456 56.287 0.031 0.000 0.928 449 K CB -0.946 31.579 32.500 0.041 0.000 0.716 449 K HN 0.462 nan 8.250 nan 0.000 0.446 450 Q N -0.669 119.112 119.800 -0.032 0.000 2.123 450 Q HA -0.054 4.284 4.340 -0.003 0.000 0.199 450 Q C 2.229 178.229 176.000 0.000 0.000 0.966 450 Q CA 1.391 57.192 55.803 -0.003 0.000 0.845 450 Q CB -0.125 28.609 28.738 -0.007 0.000 0.907 450 Q HN 0.504 nan 8.270 nan 0.000 0.439 451 L N 0.109 121.271 121.223 -0.100 0.000 2.083 451 L HA -0.105 4.233 4.340 -0.003 0.000 0.209 451 L C 1.696 178.598 176.870 0.053 0.000 1.083 451 L CA 1.616 56.394 54.840 -0.103 0.000 0.752 451 L CB -0.417 41.442 42.059 -0.333 0.000 0.899 451 L HN 0.181 nan 8.230 nan 0.000 0.433 452 F N -0.118 119.864 119.950 0.052 0.000 2.270 452 F HA 0.002 4.527 4.527 -0.003 0.000 0.295 452 F C 2.273 178.109 175.800 0.059 0.000 1.087 452 F CA 0.812 58.845 58.000 0.055 0.000 1.365 452 F CB -1.378 37.649 39.000 0.045 0.000 1.056 452 F HN 0.217 nan 8.300 nan 0.000 0.506 453 N N 0.354 119.185 118.700 0.219 0.000 2.018 453 N HA -0.222 4.516 4.740 -0.003 0.000 0.196 453 N C 2.016 177.591 175.510 0.108 0.000 1.043 453 N CA 1.371 54.493 53.050 0.119 0.000 0.856 453 N CB -0.375 38.143 38.487 0.053 0.000 1.042 453 N HN 0.196 nan 8.380 nan 0.000 0.423 454 A N 0.300 123.191 122.820 0.118 0.000 2.032 454 A HA -0.191 4.127 4.320 -0.003 0.000 0.221 454 A C 2.224 179.955 177.584 0.245 0.000 1.165 454 A CA 1.925 54.039 52.037 0.129 0.000 0.645 454 A CB -0.872 18.232 19.000 0.173 0.000 0.807 454 A HN 0.314 nan 8.150 nan 0.000 0.453 455 T N -0.014 114.696 114.554 0.261 0.000 2.809 455 T HA -0.091 4.257 4.350 -0.003 0.000 0.260 455 T C 2.368 177.174 174.700 0.177 0.000 1.039 455 T CA 1.664 63.930 62.100 0.276 0.000 1.141 455 T CB -0.414 68.612 68.868 0.263 0.000 0.869 455 T HN 0.811 nan 8.240 nan 0.000 0.437 456 S N 1.637 117.417 115.700 0.134 0.000 2.419 456 S HA -0.029 4.439 4.470 -0.003 0.000 0.235 456 S C 2.051 176.632 174.600 -0.032 0.000 1.019 456 S CA 0.778 59.025 58.200 0.077 0.000 0.982 456 S CB -0.780 62.498 63.200 0.131 0.000 0.789 456 S HN 0.467 nan 8.310 nan 0.000 0.490 457 I N -0.431 120.126 120.570 -0.021 0.000 2.333 457 I HA -0.078 4.090 4.170 -0.003 0.000 0.246 457 I C 2.336 178.346 176.117 -0.180 0.000 1.106 457 I CA 1.225 62.450 61.300 -0.125 0.000 1.411 457 I CB -0.465 37.450 38.000 -0.143 0.000 1.082 457 I HN 0.211 nan 8.210 nan 0.000 0.420 458 Y N 0.666 120.915 120.300 -0.085 0.000 2.181 458 Y HA -0.269 4.279 4.550 -0.003 0.000 0.288 458 Y C 2.367 178.190 175.900 -0.128 0.000 1.146 458 Y CA 1.366 59.429 58.100 -0.062 0.000 1.164 458 Y CB -0.559 37.920 38.460 0.031 0.000 0.982 458 Y HN 0.067 nan 8.280 nan 0.000 0.515 459 L N 0.723 121.924 121.223 -0.036 0.000 1.971 459 L HA -0.273 4.065 4.340 -0.003 0.000 0.215 459 L C 2.511 179.018 176.870 -0.605 0.000 1.072 459 L CA 2.547 57.217 54.840 -0.282 0.000 0.758 459 L CB -0.900 40.959 42.059 -0.333 0.000 0.889 459 L HN 0.464 nan 8.230 nan 0.000 0.433 460 E N -0.946 118.731 120.200 -0.872 0.000 2.208 460 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 460 E C 1.928 178.357 176.600 -0.285 0.000 0.988 460 E CA 0.959 56.834 56.400 -0.875 0.000 0.828 460 E CB -0.352 28.825 29.700 -0.871 0.000 0.763 460 E HN 0.502 nan 8.360 nan 0.000 0.478 461 A N 1.997 124.671 122.820 -0.243 0.000 1.858 461 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 461 A C 2.283 179.852 177.584 -0.026 0.000 1.190 461 A CA 1.552 53.452 52.037 -0.229 0.000 0.617 461 A CB -0.719 18.008 19.000 -0.454 0.000 0.827 461 A HN 0.329 nan 8.150 nan 0.000 0.443 462 I N -2.051 118.606 120.570 0.146 0.000 2.286 462 I HA -0.255 3.913 4.170 -0.003 0.000 0.248 462 I C 2.496 178.737 176.117 0.208 0.000 1.115 462 I CA 1.729 63.212 61.300 0.305 0.000 1.392 462 I CB -0.462 37.724 38.000 0.310 0.000 1.065 462 I HN 0.524 nan 8.210 nan 0.000 0.418 463 Y N 2.064 122.333 120.300 -0.051 0.000 2.114 463 Y HA -0.336 4.212 4.550 -0.003 0.000 0.284 463 Y C 2.977 178.887 175.900 0.015 0.000 1.143 463 Y CA 1.783 59.844 58.100 -0.065 0.000 1.135 463 Y CB -0.531 37.790 38.460 -0.231 0.000 0.980 463 Y HN 0.252 nan 8.280 nan 0.000 0.499 464 S N 0.237 115.942 115.700 0.009 0.000 2.383 464 S HA -0.194 4.274 4.470 -0.003 0.000 0.229 464 S C 1.457 176.015 174.600 -0.069 0.000 1.030 464 S CA 1.731 59.904 58.200 -0.045 0.000 1.002 464 S CB -0.932 62.283 63.200 0.024 0.000 0.829 464 S HN 0.482 nan 8.310 nan 0.000 0.467 465 L N -2.332 118.894 121.223 0.005 0.000 2.858 465 L HA 0.628 4.966 4.340 -0.003 0.000 0.251 465 L C 1.257 178.169 176.870 0.070 0.000 1.149 465 L CA -0.432 54.434 54.840 0.043 0.000 0.955 465 L CB -0.428 41.691 42.059 0.099 0.000 1.289 465 L HN 0.306 nan 8.230 nan 0.000 0.542 466 C N -1.798 117.550 119.300 0.080 0.000 3.364 466 C HA 0.424 4.882 4.460 -0.003 0.000 0.340 466 C C 2.136 177.188 174.990 0.104 0.000 1.336 466 C CA 0.391 59.511 59.018 0.169 0.000 1.778 466 C CB 0.678 28.640 27.740 0.369 0.000 2.398 466 C HN 0.424 nan 8.230 nan 0.000 0.667 467 V N 0.525 120.367 119.914 -0.120 0.000 2.721 467 V HA 0.469 4.587 4.120 -0.003 0.000 0.236 467 V C 0.666 176.603 176.094 -0.263 0.000 1.116 467 V CA 1.658 63.801 62.300 -0.261 0.000 1.148 467 V CB -0.463 31.026 31.823 -0.556 0.000 0.886 467 V HN 0.509 nan 8.190 nan 0.000 0.490 468 E N -1.399 118.573 120.200 -0.380 0.000 2.396 468 E HA 0.590 4.938 4.350 -0.003 0.000 0.280 468 E C -0.180 176.313 176.600 -0.179 0.000 1.065 468 E CA 0.835 57.108 56.400 -0.212 0.000 0.831 468 E CB 0.612 30.224 29.700 -0.147 0.000 1.272 468 E HN 1.648 nan 8.360 nan 0.000 0.443 469 E N 0.000 120.153 120.200 -0.078 0.000 2.725 469 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 469 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 469 E CB 0.000 29.703 29.700 0.004 0.000 0.812 469 E HN 0.000 nan 8.360 nan 0.000 0.440