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 1q3v_1_E DATA FIRST_RESID 21 DATA SEQUENCE DEVRKNLMDM FRDRQAFSEH TWKMLLSVCR SWAAWCKLNN RKWFPAEPED DATA SEQUENCE VRDYLLYLQA RGLAVKTIQQ HLGQLNMLHR RSGLPRPSDS NAVSLVMRRI DATA SEQUENCE RKENVDAGER AKQALAFERT DFDQVRSLME NSDRCQDIRN LAFLGIAYNT DATA SEQUENCE LLRIAEIARI RVKDISRTDG GRMLIHIGRT KTLVSTAGVE KALSLGVTKL DATA SEQUENCE VERWISVSGV ADDPNNYLFC RVRKNGVAAP SATSQLSTRA LEGIFEATHR DATA SEQUENCE LIYGAKDDSG QRYLAWSGHS ARVGAARDMA RAGVSIPEIM QAGGWTNVNI DATA SEQUENCE VMNYIRNLDS ETGAMVRLLE D 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.312 176.300 0.019 0.000 2.045 21 D CA 0.000 54.011 54.000 0.019 0.000 0.868 21 D CB 0.000 40.809 40.800 0.014 0.000 0.688 22 E N 1.752 121.964 120.200 0.018 0.000 2.076 22 E HA -0.056 4.295 4.350 0.000 0.000 0.190 22 E C 2.198 178.811 176.600 0.021 0.000 0.979 22 E CA 2.029 58.440 56.400 0.018 0.000 0.807 22 E CB -0.479 29.230 29.700 0.015 0.000 0.761 22 E HN 0.229 nan 8.360 nan 0.000 0.454 23 V N 0.508 120.438 119.914 0.027 0.000 2.317 23 V HA -0.356 3.764 4.120 0.000 0.000 0.251 23 V C 2.334 178.440 176.094 0.020 0.000 1.065 23 V CA 2.222 64.545 62.300 0.037 0.000 1.049 23 V CB -0.979 30.892 31.823 0.080 0.000 0.651 23 V HN 0.175 nan 8.190 nan 0.000 0.450 24 R N 0.634 121.144 120.500 0.017 0.000 2.103 24 R HA -0.206 4.134 4.340 0.000 0.000 0.242 24 R C 2.560 178.870 176.300 0.017 0.000 1.142 24 R CA 2.170 58.275 56.100 0.008 0.000 0.960 24 R CB -0.526 29.783 30.300 0.016 0.000 0.858 24 R HN 0.698 nan 8.270 nan 0.000 0.439 25 K N 0.698 121.111 120.400 0.021 0.000 2.025 25 K HA -0.124 4.196 4.320 0.000 0.000 0.207 25 K C 1.766 178.378 176.600 0.021 0.000 1.049 25 K CA 1.279 57.583 56.287 0.027 0.000 0.933 25 K CB -0.031 32.485 32.500 0.026 0.000 0.714 25 K HN 0.111 nan 8.250 nan 0.000 0.438 26 N N 1.389 120.096 118.700 0.011 0.000 2.037 26 N HA -0.212 4.528 4.740 0.000 0.000 0.196 26 N C 1.831 177.322 175.510 -0.032 0.000 1.034 26 N CA 1.153 54.204 53.050 0.003 0.000 0.861 26 N CB -0.376 38.115 38.487 0.007 0.000 1.039 26 N HN 0.184 nan 8.380 nan 0.000 0.427 27 L N 1.323 122.505 121.223 -0.069 0.000 2.043 27 L HA -0.149 4.192 4.340 0.000 0.000 0.212 27 L C 2.392 179.163 176.870 -0.166 0.000 1.075 27 L CA 1.318 56.038 54.840 -0.200 0.000 0.752 27 L CB -0.929 41.025 42.059 -0.176 0.000 0.891 27 L HN 0.323 nan 8.230 nan 0.000 0.432 28 M N -0.624 118.991 119.600 0.025 0.000 2.117 28 M HA -0.232 4.248 4.480 0.000 0.000 0.262 28 M C 1.665 178.051 176.300 0.143 0.000 1.065 28 M CA 1.839 57.229 55.300 0.150 0.000 1.114 28 M CB -0.160 32.510 32.600 0.117 0.000 1.361 28 M HN 0.224 nan 8.290 nan 0.000 0.408 29 D N 0.366 120.814 120.400 0.079 0.000 2.123 29 D HA -0.174 4.466 4.640 0.000 0.000 0.200 29 D C 1.837 178.206 176.300 0.114 0.000 0.976 29 D CA 1.632 55.688 54.000 0.093 0.000 0.831 29 D CB -0.501 40.337 40.800 0.064 0.000 0.974 29 D HN 0.493 nan 8.370 nan 0.000 0.469 30 M N -0.205 119.419 119.600 0.041 0.000 2.195 30 M HA -0.174 4.306 4.480 0.000 0.000 0.260 30 M C 1.634 178.056 176.300 0.203 0.000 1.066 30 M CA 1.561 56.890 55.300 0.047 0.000 1.089 30 M CB -0.610 31.899 32.600 -0.151 0.000 1.377 30 M HN -0.025 nan 8.290 nan 0.000 0.411 31 F N -0.693 119.382 119.950 0.208 0.000 2.270 31 F HA 0.106 4.633 4.527 0.000 0.000 0.295 31 F C 2.613 178.486 175.800 0.122 0.000 1.087 31 F CA 0.504 58.603 58.000 0.164 0.000 1.365 31 F CB -0.345 38.694 39.000 0.066 0.000 1.056 31 F HN 0.111 nan 8.300 nan 0.000 0.506 32 R N 0.569 121.247 120.500 0.296 0.000 2.185 32 R HA -0.177 4.164 4.340 0.000 0.000 0.247 32 R C -0.284 176.122 176.300 0.176 0.000 1.159 32 R CA 1.669 57.880 56.100 0.185 0.000 0.988 32 R CB -0.200 30.182 30.300 0.137 0.000 0.871 32 R HN 0.149 nan 8.270 nan 0.000 0.458 33 D N -0.338 120.200 120.400 0.230 0.000 2.886 33 D HA 0.051 4.691 4.640 0.000 0.000 0.355 33 D C 0.341 176.868 176.300 0.378 0.000 1.274 33 D CA -0.162 53.974 54.000 0.227 0.000 0.836 33 D CB 0.802 41.703 40.800 0.167 0.000 1.109 33 D HN 0.394 nan 8.370 nan 0.000 0.488 34 R N -0.158 120.598 120.500 0.427 0.000 2.280 34 R HA 0.004 4.344 4.340 0.000 0.000 0.207 34 R C 1.136 177.848 176.300 0.687 0.000 1.043 34 R CA 0.540 57.066 56.100 0.709 0.000 1.006 34 R CB -0.013 30.445 30.300 0.264 0.000 0.885 34 R HN -0.028 nan 8.270 nan 0.000 0.467 35 Q N 0.891 120.916 119.800 0.375 0.000 2.437 35 Q HA 0.027 4.367 4.340 0.000 0.000 0.210 35 Q C 1.657 177.792 176.000 0.225 0.000 0.972 35 Q CA 1.197 57.159 55.803 0.265 0.000 0.903 35 Q CB 0.147 28.975 28.738 0.149 0.000 0.967 35 Q HN 0.547 nan 8.270 nan 0.000 0.486 36 A N -0.212 122.734 122.820 0.211 0.000 2.239 36 A HA 0.143 4.463 4.320 0.000 0.000 0.209 36 A C 0.127 177.428 177.584 -0.471 0.000 1.171 36 A CA 0.432 52.371 52.037 -0.163 0.000 0.768 36 A CB -0.076 18.723 19.000 -0.335 0.000 0.790 36 A HN 0.141 nan 8.150 nan 0.000 0.478 37 F N -2.600 117.448 119.950 0.163 0.000 2.726 37 F HA 0.498 5.025 4.527 0.000 0.000 0.324 37 F C 0.410 176.318 175.800 0.180 0.000 1.140 37 F CA -0.991 57.063 58.000 0.090 0.000 0.964 37 F CB 0.978 39.900 39.000 -0.130 0.000 1.399 37 F HN -0.240 nan 8.300 nan 0.000 0.491 38 S N 0.261 116.178 115.700 0.362 0.000 2.586 38 S HA 0.154 4.624 4.470 0.000 0.000 0.274 38 S C 1.020 175.828 174.600 0.346 0.000 1.281 38 S CA -0.608 57.762 58.200 0.284 0.000 1.035 38 S CB 1.189 64.532 63.200 0.238 0.000 0.962 38 S HN 0.754 nan 8.310 nan 0.000 0.512 39 E N 1.511 121.850 120.200 0.232 0.000 2.160 39 E HA -0.284 4.067 4.350 0.000 0.000 0.195 39 E C 0.982 177.703 176.600 0.202 0.000 0.991 39 E CA 1.626 58.145 56.400 0.198 0.000 0.810 39 E CB -0.449 29.248 29.700 -0.006 0.000 0.742 39 E HN 0.825 nan 8.360 nan 0.000 0.466 40 H N 0.248 119.423 119.070 0.176 0.000 2.456 40 H HA -0.037 4.519 4.556 0.000 0.000 0.296 40 H C 1.805 177.199 175.328 0.110 0.000 1.079 40 H CA 1.552 57.675 56.048 0.125 0.000 1.322 40 H CB 0.293 30.114 29.762 0.098 0.000 1.388 40 H HN 0.192 nan 8.280 nan 0.000 0.538 41 T N -0.610 114.082 114.554 0.230 0.000 2.735 41 T HA -0.165 4.185 4.350 0.000 0.000 0.256 41 T C 1.465 176.187 174.700 0.037 0.000 1.042 41 T CA 1.046 63.188 62.100 0.069 0.000 1.147 41 T CB -0.516 68.336 68.868 -0.026 0.000 0.865 41 T HN 0.462 nan 8.240 nan 0.000 0.421 42 W N 2.090 123.407 121.300 0.028 0.000 2.313 42 W HA -0.131 4.529 4.660 0.000 0.000 0.293 42 W C 2.471 179.003 176.519 0.021 0.000 1.216 42 W CA 0.572 57.916 57.345 -0.001 0.000 1.223 42 W CB -0.122 29.350 29.460 0.019 0.000 1.138 42 W HN 0.079 nan 8.180 nan 0.000 0.535 43 K N -0.514 120.053 120.400 0.277 0.000 2.009 43 K HA -0.187 4.133 4.320 0.000 0.000 0.210 43 K C 1.798 178.475 176.600 0.127 0.000 1.049 43 K CA 1.471 57.868 56.287 0.184 0.000 0.929 43 K CB -0.931 31.681 32.500 0.186 0.000 0.714 43 K HN 0.173 nan 8.250 nan 0.000 0.440 44 M N 0.530 120.188 119.600 0.097 0.000 2.175 44 M HA -0.106 4.375 4.480 0.000 0.000 0.264 44 M C 2.250 178.555 176.300 0.008 0.000 1.063 44 M CA 0.858 56.178 55.300 0.034 0.000 1.119 44 M CB -1.137 31.471 32.600 0.014 0.000 1.377 44 M HN 0.070 nan 8.290 nan 0.000 0.415 45 L N 0.974 122.206 121.223 0.015 0.000 1.990 45 L HA -0.183 4.157 4.340 0.000 0.000 0.213 45 L C 2.170 179.089 176.870 0.082 0.000 1.072 45 L CA 1.940 56.784 54.840 0.007 0.000 0.755 45 L CB -1.037 40.990 42.059 -0.053 0.000 0.889 45 L HN 0.241 nan 8.230 nan 0.000 0.432 46 L N -1.031 120.276 121.223 0.141 0.000 2.017 46 L HA -0.190 4.150 4.340 0.000 0.000 0.208 46 L C 2.733 179.642 176.870 0.065 0.000 1.073 46 L CA 1.552 56.466 54.840 0.124 0.000 0.745 46 L CB -1.021 41.119 42.059 0.135 0.000 0.894 46 L HN 0.428 nan 8.230 nan 0.000 0.432 47 S N -0.642 115.090 115.700 0.054 0.000 2.387 47 S HA -0.198 4.273 4.470 0.000 0.000 0.230 47 S C 1.908 176.509 174.600 0.002 0.000 1.035 47 S CA 1.673 59.892 58.200 0.031 0.000 1.014 47 S CB -0.173 63.045 63.200 0.029 0.000 0.836 47 S HN 0.241 nan 8.310 nan 0.000 0.466 48 V N 0.200 120.084 119.914 -0.049 0.000 2.426 48 V HA -0.062 4.059 4.120 0.000 0.000 0.242 48 V C 2.494 178.636 176.094 0.080 0.000 1.036 48 V CA 1.677 63.905 62.300 -0.120 0.000 1.044 48 V CB -0.636 30.999 31.823 -0.314 0.000 0.688 48 V HN 0.755 nan 8.190 nan 0.000 0.462 49 C N 0.130 119.497 119.300 0.112 0.000 2.385 49 C HA -0.204 4.256 4.460 0.000 0.000 0.275 49 C C 2.767 177.800 174.990 0.072 0.000 1.207 49 C CA 1.588 60.719 59.018 0.188 0.000 1.760 49 C CB -1.351 26.477 27.740 0.147 0.000 2.051 49 C HN 0.535 nan 8.230 nan 0.000 0.467 50 R N 0.364 120.874 120.500 0.015 0.000 2.132 50 R HA -0.200 4.140 4.340 0.000 0.000 0.233 50 R C 2.534 178.870 176.300 0.061 0.000 1.125 50 R CA 2.045 58.134 56.100 -0.019 0.000 0.914 50 R CB -1.032 29.274 30.300 0.011 0.000 0.845 50 R HN 0.550 nan 8.270 nan 0.000 0.431 51 S N 0.206 116.002 115.700 0.159 0.000 2.407 51 S HA -0.220 4.250 4.470 0.000 0.000 0.235 51 S C 1.573 176.384 174.600 0.352 0.000 1.036 51 S CA 1.466 59.843 58.200 0.295 0.000 1.013 51 S CB -0.355 63.096 63.200 0.417 0.000 0.820 51 S HN 0.569 nan 8.310 nan 0.000 0.476 52 W N 1.431 122.746 121.300 0.023 0.000 2.381 52 W HA -0.133 4.528 4.660 0.000 0.000 0.321 52 W C 2.466 178.979 176.519 -0.009 0.000 1.196 52 W CA 0.990 58.236 57.345 -0.165 0.000 1.304 52 W CB -0.803 28.640 29.460 -0.029 0.000 1.166 52 W HN 0.426 nan 8.180 nan 0.000 0.473 53 A N 1.439 124.155 122.820 -0.173 0.000 1.903 53 A HA -0.248 4.072 4.320 0.000 0.000 0.219 53 A C 2.108 179.552 177.584 -0.233 0.000 1.191 53 A CA 3.201 54.986 52.037 -0.421 0.000 0.638 53 A CB -1.577 17.020 19.000 -0.671 0.000 0.823 53 A HN 0.488 nan 8.150 nan 0.000 0.451 54 A N -1.418 121.346 122.820 -0.093 0.000 1.859 54 A HA -0.266 4.054 4.320 0.000 0.000 0.218 54 A C 2.034 179.616 177.584 -0.003 0.000 1.209 54 A CA 1.978 54.004 52.037 -0.018 0.000 0.639 54 A CB -1.373 17.678 19.000 0.084 0.000 0.835 54 A HN 0.958 nan 8.150 nan 0.000 0.450 55 W N 0.088 121.328 121.300 -0.100 0.000 2.321 55 W HA -0.278 4.383 4.660 0.000 0.000 0.306 55 W C 2.440 178.807 176.519 -0.253 0.000 1.217 55 W CA 1.962 59.219 57.345 -0.147 0.000 1.257 55 W CB -0.719 28.713 29.460 -0.047 0.000 1.145 55 W HN 0.426 nan 8.180 nan 0.000 0.509 56 C N 0.488 119.640 119.300 -0.246 0.000 2.413 56 C HA -0.166 4.295 4.460 0.000 0.000 0.278 56 C C 1.321 176.067 174.990 -0.407 0.000 1.224 56 C CA 1.007 59.748 59.018 -0.462 0.000 1.732 56 C CB -1.429 26.003 27.740 -0.513 0.000 2.050 56 C HN 0.025 nan 8.230 nan 0.000 0.463 57 K N 1.392 121.628 120.400 -0.274 0.000 2.081 57 K HA 0.283 4.604 4.320 0.000 0.000 0.230 57 K C 0.006 176.469 176.600 -0.229 0.000 1.199 57 K CA 0.325 56.489 56.287 -0.205 0.000 1.130 57 K CB -0.127 32.289 32.500 -0.140 0.000 1.386 57 K HN 0.371 nan 8.250 nan 0.000 0.280 58 L N -0.052 120.989 121.223 -0.303 0.000 5.773 58 L HA 0.054 4.394 4.340 0.000 0.000 0.594 58 L C -0.773 175.852 176.870 -0.407 0.000 0.567 58 L CA 0.772 55.431 54.840 -0.302 0.000 2.513 58 L CB -0.338 41.545 42.059 -0.294 0.000 1.856 58 L HN 0.474 nan 8.230 nan 0.000 0.551 59 N N 0.323 118.722 118.700 -0.501 0.000 2.067 59 N HA 0.220 4.961 4.740 0.000 0.000 0.227 59 N C -0.330 174.970 175.510 -0.350 0.000 1.348 59 N CA 0.385 53.116 53.050 -0.532 0.000 0.879 59 N CB 0.834 38.714 38.487 -1.012 0.000 1.109 59 N HN 0.287 nan 8.380 nan 0.000 0.501 60 N N 1.654 120.183 118.700 -0.285 0.000 2.791 60 N HA -0.113 4.627 4.740 0.000 0.000 0.250 60 N C -1.290 174.130 175.510 -0.150 0.000 1.082 60 N CA 0.667 53.611 53.050 -0.175 0.000 0.680 60 N CB -0.457 37.955 38.487 -0.125 0.000 0.918 60 N HN 0.276 nan 8.380 nan 0.000 0.555 61 R N 0.591 120.986 120.500 -0.176 0.000 2.686 61 R HA 0.348 4.688 4.340 0.000 0.000 0.283 61 R C -0.036 176.219 176.300 -0.074 0.000 0.978 61 R CA -0.897 55.138 56.100 -0.109 0.000 0.897 61 R CB 1.117 31.345 30.300 -0.119 0.000 1.192 61 R HN -0.027 nan 8.270 nan 0.000 0.457 62 K N 3.123 123.516 120.400 -0.012 0.000 2.363 62 K HA 0.034 4.355 4.320 0.000 0.000 0.289 62 K C 1.140 177.751 176.600 0.018 0.000 1.063 62 K CA -0.092 56.198 56.287 0.006 0.000 0.967 62 K CB 0.231 32.732 32.500 0.001 0.000 0.987 62 K HN 0.652 nan 8.250 nan 0.000 0.473 63 W N 4.394 125.628 121.300 -0.110 0.000 2.825 63 W HA 0.065 4.726 4.660 0.001 0.000 0.243 63 W C -0.719 176.062 176.519 0.436 0.000 1.293 63 W CA -0.115 57.105 57.345 -0.208 0.000 1.403 63 W CB -0.200 29.009 29.460 -0.419 0.000 1.134 63 W HN 0.376 nan 8.180 nan 0.000 0.666 64 F N 2.000 121.587 119.950 -0.605 0.000 2.656 64 F HA 0.422 4.949 4.527 0.000 0.000 0.326 64 F C -2.800 172.734 175.800 -0.444 0.000 1.109 64 F CA -2.554 55.063 58.000 -0.638 0.000 1.086 64 F CB 0.231 38.328 39.000 -1.504 0.000 1.324 64 F HN -0.358 nan 8.300 nan 0.000 0.511 65 P HA 0.475 nan 4.420 nan 0.000 0.271 65 P C -0.959 176.253 177.300 -0.148 0.000 1.220 65 P CA -0.180 62.451 63.100 -0.781 0.000 0.768 65 P CB 0.957 32.329 31.700 -0.547 0.000 0.848 66 A N 3.089 126.016 122.820 0.178 0.000 2.477 66 A HA 0.156 4.476 4.320 0.000 0.000 0.246 66 A C 0.307 177.990 177.584 0.165 0.000 1.078 66 A CA -0.158 52.095 52.037 0.360 0.000 0.770 66 A CB 0.001 19.223 19.000 0.370 0.000 1.011 66 A HN 0.449 nan 8.150 nan 0.000 0.494 67 E N 3.914 124.235 120.200 0.201 0.000 2.197 67 E HA 0.207 4.558 4.350 0.000 0.000 0.281 67 E C -1.642 175.026 176.600 0.113 0.000 0.995 67 E CA -2.006 54.463 56.400 0.116 0.000 0.808 67 E CB 1.123 30.890 29.700 0.111 0.000 1.093 67 E HN 0.464 nan 8.360 nan 0.000 0.394 68 P HA -0.251 nan 4.420 nan 0.000 0.218 68 P C 1.060 178.400 177.300 0.066 0.000 1.152 68 P CA 1.332 64.446 63.100 0.023 0.000 0.857 68 P CB 0.628 32.329 31.700 0.001 0.000 0.787 69 E N 0.085 120.339 120.200 0.090 0.000 2.077 69 E HA -0.157 4.193 4.350 0.000 0.000 0.193 69 E C 1.699 178.410 176.600 0.184 0.000 0.989 69 E CA 1.358 57.825 56.400 0.112 0.000 0.800 69 E CB -0.795 28.964 29.700 0.099 0.000 0.746 69 E HN 0.176 nan 8.360 nan 0.000 0.452 70 D N -0.673 119.881 120.400 0.256 0.000 2.075 70 D HA -0.122 4.518 4.640 0.000 0.000 0.196 70 D C 2.110 178.673 176.300 0.438 0.000 0.985 70 D CA 1.532 55.795 54.000 0.438 0.000 0.834 70 D CB -0.668 40.462 40.800 0.551 0.000 0.987 70 D HN 0.053 nan 8.370 nan 0.000 0.452 71 V N 1.345 121.459 119.914 0.332 0.000 2.277 71 V HA -0.348 3.772 4.120 0.000 0.000 0.255 71 V C 2.550 178.685 176.094 0.069 0.000 1.074 71 V CA 2.317 64.664 62.300 0.080 0.000 1.058 71 V CB -0.621 31.136 31.823 -0.110 0.000 0.656 71 V HN 0.198 nan 8.190 nan 0.000 0.449 72 R N 0.290 120.830 120.500 0.067 0.000 2.103 72 R HA -0.255 4.086 4.340 0.000 0.000 0.234 72 R C 2.042 178.374 176.300 0.053 0.000 1.132 72 R CA 2.667 58.788 56.100 0.036 0.000 0.925 72 R CB -0.619 29.712 30.300 0.051 0.000 0.842 72 R HN 0.554 nan 8.270 nan 0.000 0.430 73 D N -0.721 119.762 120.400 0.140 0.000 2.158 73 D HA -0.217 4.424 4.640 0.000 0.000 0.197 73 D C 1.520 177.840 176.300 0.034 0.000 0.995 73 D CA 1.435 55.552 54.000 0.195 0.000 0.846 73 D CB -0.368 40.682 40.800 0.417 0.000 0.941 73 D HN 0.335 nan 8.370 nan 0.000 0.456 74 Y N 1.340 121.400 120.300 -0.399 0.000 2.070 74 Y HA -0.145 4.405 4.550 0.000 0.000 0.279 74 Y C 2.030 177.754 175.900 -0.293 0.000 1.134 74 Y CA 1.286 58.917 58.100 -0.780 0.000 1.113 74 Y CB -0.792 37.348 38.460 -0.532 0.000 0.981 74 Y HN -0.065 nan 8.280 nan 0.000 0.487 75 L N -0.180 120.824 121.223 -0.364 0.000 2.051 75 L HA -0.309 4.032 4.340 0.000 0.000 0.214 75 L C 2.672 179.372 176.870 -0.284 0.000 1.076 75 L CA 1.701 56.287 54.840 -0.423 0.000 0.758 75 L CB -0.931 40.978 42.059 -0.250 0.000 0.890 75 L HN 0.319 nan 8.230 nan 0.000 0.433 76 L N -1.308 119.835 121.223 -0.134 0.000 2.191 76 L HA -0.258 4.082 4.340 0.000 0.000 0.212 76 L C 2.592 179.454 176.870 -0.013 0.000 1.103 76 L CA 0.975 55.782 54.840 -0.055 0.000 0.769 76 L CB -0.331 41.739 42.059 0.018 0.000 0.908 76 L HN 0.314 nan 8.230 nan 0.000 0.438 77 Y N 0.067 120.266 120.300 -0.167 0.000 2.206 77 Y HA -0.184 4.367 4.550 0.000 0.000 0.292 77 Y C 2.051 177.856 175.900 -0.158 0.000 1.123 77 Y CA 1.205 59.245 58.100 -0.101 0.000 1.142 77 Y CB -0.314 38.087 38.460 -0.097 0.000 1.006 77 Y HN -0.021 nan 8.280 nan 0.000 0.518 78 L N 1.208 122.034 121.223 -0.662 0.000 2.131 78 L HA -0.216 4.125 4.340 0.000 0.000 0.210 78 L C 2.728 179.326 176.870 -0.453 0.000 1.092 78 L CA 2.086 56.477 54.840 -0.748 0.000 0.759 78 L CB -1.262 40.332 42.059 -0.775 0.000 0.903 78 L HN 0.399 nan 8.230 nan 0.000 0.435 79 Q N -0.215 119.398 119.800 -0.313 0.000 2.119 79 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 79 Q C 2.236 178.145 176.000 -0.152 0.000 0.972 79 Q CA 1.571 57.254 55.803 -0.200 0.000 0.847 79 Q CB -0.053 28.601 28.738 -0.139 0.000 0.903 79 Q HN 0.504 nan 8.270 nan 0.000 0.433 80 A N 0.692 123.436 122.820 -0.126 0.000 2.015 80 A HA -0.109 4.211 4.320 0.000 0.000 0.219 80 A C 2.015 179.546 177.584 -0.087 0.000 1.163 80 A CA 1.043 53.047 52.037 -0.055 0.000 0.646 80 A CB -0.374 18.654 19.000 0.045 0.000 0.806 80 A HN 0.324 nan 8.150 nan 0.000 0.448 81 R N -1.296 119.079 120.500 -0.208 0.000 2.307 81 R HA 0.097 4.437 4.340 0.000 0.000 0.199 81 R C 1.275 177.488 176.300 -0.145 0.000 1.000 81 R CA 0.781 56.761 56.100 -0.201 0.000 1.023 81 R CB -0.159 29.913 30.300 -0.380 0.000 0.908 81 R HN 0.685 nan 8.270 nan 0.000 0.473 82 G N 0.075 108.791 108.800 -0.141 0.000 2.175 82 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 82 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 82 G C 0.039 174.866 174.900 -0.122 0.000 0.982 82 G CA -0.094 44.942 45.100 -0.107 0.000 0.641 82 G HN 0.172 nan 8.290 nan 0.000 0.527 83 L N 0.985 122.104 121.223 -0.172 0.000 2.461 83 L HA 0.532 4.872 4.340 0.000 0.000 0.272 83 L C 1.408 178.188 176.870 -0.149 0.000 1.197 83 L CA 0.008 54.743 54.840 -0.174 0.000 0.836 83 L CB 0.547 42.449 42.059 -0.263 0.000 1.105 83 L HN 0.375 nan 8.230 nan 0.000 0.477 84 A N 2.716 125.467 122.820 -0.116 0.000 2.346 84 A HA 0.267 4.588 4.320 0.000 0.000 0.252 84 A C 1.233 178.755 177.584 -0.104 0.000 1.089 84 A CA -0.504 51.479 52.037 -0.091 0.000 0.797 84 A CB 0.533 19.496 19.000 -0.062 0.000 1.047 84 A HN 0.600 nan 8.150 nan 0.000 0.494 85 V N 1.477 121.341 119.914 -0.084 0.000 2.332 85 V HA -0.204 3.916 4.120 0.000 0.000 0.248 85 V C 2.585 178.634 176.094 -0.075 0.000 1.055 85 V CA 2.199 64.449 62.300 -0.084 0.000 1.038 85 V CB -0.757 31.028 31.823 -0.064 0.000 0.651 85 V HN 0.895 nan 8.190 nan 0.000 0.450 86 K N 0.125 120.492 120.400 -0.055 0.000 2.152 86 K HA -0.155 4.165 4.320 0.000 0.000 0.206 86 K C 2.214 178.793 176.600 -0.034 0.000 1.048 86 K CA 1.922 58.186 56.287 -0.038 0.000 0.933 86 K CB -0.613 31.873 32.500 -0.023 0.000 0.721 86 K HN 0.547 nan 8.250 nan 0.000 0.447 87 T N 1.442 115.964 114.554 -0.052 0.000 2.770 87 T HA 0.021 4.371 4.350 0.000 0.000 0.263 87 T C 1.938 176.596 174.700 -0.070 0.000 1.039 87 T CA 0.949 63.028 62.100 -0.036 0.000 1.142 87 T CB -0.038 68.782 68.868 -0.080 0.000 0.868 87 T HN 0.166 nan 8.240 nan 0.000 0.435 88 I N 1.168 121.629 120.570 -0.182 0.000 2.335 88 I HA -0.200 3.970 4.170 0.000 0.000 0.251 88 I C 2.698 178.747 176.117 -0.114 0.000 1.129 88 I CA 1.183 62.334 61.300 -0.247 0.000 1.402 88 I CB -0.393 37.458 38.000 -0.248 0.000 1.069 88 I HN 0.225 nan 8.210 nan 0.000 0.424 89 Q N 1.055 120.813 119.800 -0.070 0.000 2.083 89 Q HA -0.248 4.092 4.340 0.000 0.000 0.198 89 Q C 2.120 178.115 176.000 -0.007 0.000 0.969 89 Q CA 1.613 57.389 55.803 -0.044 0.000 0.838 89 Q CB -0.134 28.580 28.738 -0.040 0.000 0.900 89 Q HN 0.395 nan 8.270 nan 0.000 0.436 90 Q N -0.834 118.984 119.800 0.030 0.000 2.084 90 Q HA -0.186 4.155 4.340 0.000 0.000 0.202 90 Q C 1.735 177.769 176.000 0.058 0.000 0.978 90 Q CA 1.917 57.746 55.803 0.044 0.000 0.844 90 Q CB -0.285 28.494 28.738 0.069 0.000 0.898 90 Q HN 0.644 nan 8.270 nan 0.000 0.426 91 H N -0.323 118.712 119.070 -0.059 0.000 2.270 91 H HA -0.134 4.422 4.556 0.000 0.000 0.299 91 H C 2.122 177.409 175.328 -0.068 0.000 1.077 91 H CA 1.545 57.570 56.048 -0.039 0.000 1.294 91 H CB -0.149 29.564 29.762 -0.081 0.000 1.371 91 H HN 0.308 nan 8.280 nan 0.000 0.491 92 L N 0.563 121.800 121.223 0.023 0.000 2.079 92 L HA -0.119 4.221 4.340 0.000 0.000 0.210 92 L C 2.632 179.457 176.870 -0.075 0.000 1.081 92 L CA 1.329 56.127 54.840 -0.072 0.000 0.752 92 L CB -0.594 41.409 42.059 -0.093 0.000 0.896 92 L HN 0.280 nan 8.230 nan 0.000 0.433 93 G N -1.182 107.591 108.800 -0.044 0.000 2.433 93 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 93 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 93 G C 1.376 176.246 174.900 -0.050 0.000 1.186 93 G CA 0.323 45.396 45.100 -0.044 0.000 0.779 93 G HN 0.350 nan 8.290 nan 0.000 0.543 94 Q N -0.391 119.379 119.800 -0.050 0.000 2.167 94 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 94 Q C 2.627 178.610 176.000 -0.028 0.000 0.970 94 Q CA 0.441 56.211 55.803 -0.056 0.000 0.855 94 Q CB -0.393 28.307 28.738 -0.064 0.000 0.911 94 Q HN 0.362 nan 8.270 nan 0.000 0.438 95 L N 1.609 122.798 121.223 -0.057 0.000 2.046 95 L HA -0.172 4.168 4.340 0.000 0.000 0.208 95 L C 1.820 178.648 176.870 -0.072 0.000 1.077 95 L CA 1.568 56.355 54.840 -0.088 0.000 0.747 95 L CB -0.988 40.908 42.059 -0.271 0.000 0.896 95 L HN 0.191 nan 8.230 nan 0.000 0.432 96 N N -0.753 117.883 118.700 -0.107 0.000 2.028 96 N HA -0.248 4.492 4.740 0.000 0.000 0.194 96 N C 1.899 177.418 175.510 0.015 0.000 1.050 96 N CA 1.707 54.709 53.050 -0.081 0.000 0.848 96 N CB -0.527 37.915 38.487 -0.074 0.000 1.038 96 N HN 0.343 nan 8.380 nan 0.000 0.423 97 M N 0.488 120.084 119.600 -0.005 0.000 2.146 97 M HA -0.226 4.254 4.480 0.000 0.000 0.256 97 M C 1.949 178.258 176.300 0.015 0.000 1.075 97 M CA 1.480 56.773 55.300 -0.012 0.000 1.082 97 M CB -0.092 32.458 32.600 -0.084 0.000 1.355 97 M HN 0.126 nan 8.290 nan 0.000 0.402 98 L N -0.017 121.257 121.223 0.085 0.000 2.017 98 L HA -0.201 4.139 4.340 0.000 0.000 0.208 98 L C 2.025 179.027 176.870 0.220 0.000 1.073 98 L CA 2.136 57.079 54.840 0.172 0.000 0.745 98 L CB -0.923 41.339 42.059 0.338 0.000 0.894 98 L HN 0.342 nan 8.230 nan 0.000 0.432 99 H N -1.141 117.964 119.070 0.059 0.000 2.395 99 H HA -0.007 4.549 4.556 0.000 0.000 0.299 99 H C 2.351 177.678 175.328 -0.001 0.000 1.070 99 H CA 1.573 57.623 56.048 0.004 0.000 1.356 99 H CB -0.118 29.587 29.762 -0.095 0.000 1.401 99 H HN 0.260 nan 8.280 nan 0.000 0.524 100 R N 0.735 121.307 120.500 0.121 0.000 2.081 100 R HA -0.053 4.287 4.340 0.000 0.000 0.235 100 R C 0.863 177.194 176.300 0.051 0.000 1.131 100 R CA 0.968 57.107 56.100 0.064 0.000 0.960 100 R CB 0.128 30.455 30.300 0.045 0.000 0.856 100 R HN 0.017 nan 8.270 nan 0.000 0.436 101 R N 0.271 120.800 120.500 0.049 0.000 2.858 101 R HA 0.036 4.376 4.340 0.000 0.000 0.228 101 R C -0.168 176.142 176.300 0.016 0.000 1.471 101 R CA 0.496 56.617 56.100 0.033 0.000 1.342 101 R CB 0.174 30.485 30.300 0.018 0.000 1.152 101 R HN 0.277 nan 8.270 nan 0.000 0.521 102 S N -3.349 112.369 115.700 0.031 0.000 3.078 102 S HA 0.215 4.685 4.470 0.000 0.000 0.248 102 S C 0.887 175.502 174.600 0.026 0.000 0.857 102 S CA -0.302 57.916 58.200 0.031 0.000 1.139 102 S CB 0.675 63.921 63.200 0.076 0.000 1.186 102 S HN 0.309 nan 8.310 nan 0.000 0.567 103 G N 1.275 110.089 108.800 0.022 0.000 2.258 103 G HA2 -0.279 3.681 3.960 0.000 0.000 0.274 103 G HA3 -0.279 3.681 3.960 0.000 0.000 0.274 103 G C -0.186 174.719 174.900 0.007 0.000 1.021 103 G CA 0.851 45.960 45.100 0.015 0.000 0.798 103 G HN 0.636 nan 8.290 nan 0.000 0.507 104 L N -0.285 120.942 121.223 0.007 0.000 2.322 104 L HA 0.688 5.029 4.340 0.000 0.000 0.269 104 L C -2.059 174.823 176.870 0.020 0.000 1.012 104 L CA -2.485 52.349 54.840 -0.010 0.000 0.815 104 L CB 1.813 43.824 42.059 -0.080 0.000 1.295 104 L HN -0.148 nan 8.230 nan 0.000 0.438 105 P HA 0.128 nan 4.420 nan 0.000 0.270 105 P C -1.412 175.890 177.300 0.003 0.000 1.242 105 P CA -0.359 62.743 63.100 0.004 0.000 0.768 105 P CB 0.226 31.919 31.700 -0.010 0.000 0.820 106 R N 6.489 126.978 120.500 -0.019 0.000 2.442 106 R HA 0.136 4.476 4.340 0.000 0.000 0.291 106 R C -1.827 174.387 176.300 -0.144 0.000 1.069 106 R CA -1.378 54.670 56.100 -0.086 0.000 1.022 106 R CB -0.241 30.024 30.300 -0.057 0.000 0.976 106 R HN 0.293 nan 8.270 nan 0.000 0.443 107 P HA -0.156 nan 4.420 nan 0.000 0.221 107 P C 0.536 177.755 177.300 -0.135 0.000 1.141 107 P CA 1.126 64.101 63.100 -0.209 0.000 0.794 107 P CB 0.171 31.685 31.700 -0.310 0.000 0.764 108 S N -0.241 115.386 115.700 -0.121 0.000 2.461 108 S HA -0.041 4.429 4.470 0.000 0.000 0.228 108 S C 1.203 175.766 174.600 -0.062 0.000 1.005 108 S CA 0.774 58.923 58.200 -0.085 0.000 0.942 108 S CB -0.487 62.668 63.200 -0.076 0.000 0.776 108 S HN 0.227 nan 8.310 nan 0.000 0.514 109 D N 2.094 122.459 120.400 -0.058 0.000 2.336 109 D HA 0.050 4.690 4.640 0.000 0.000 0.229 109 D C 0.558 176.836 176.300 -0.036 0.000 1.061 109 D CA 0.169 54.145 54.000 -0.041 0.000 0.875 109 D CB 0.016 40.796 40.800 -0.034 0.000 0.904 109 D HN 0.410 nan 8.370 nan 0.000 0.525 110 S N 0.113 115.787 115.700 -0.043 0.000 2.489 110 S HA 0.158 4.629 4.470 0.000 0.000 0.291 110 S C 0.871 175.455 174.600 -0.027 0.000 1.151 110 S CA -0.795 57.386 58.200 -0.032 0.000 1.082 110 S CB 2.086 65.266 63.200 -0.034 0.000 1.019 110 S HN -0.142 nan 8.310 nan 0.000 0.492 111 N N 3.106 121.795 118.700 -0.018 0.000 2.443 111 N HA -0.081 4.659 4.740 0.000 0.000 0.184 111 N C 1.530 177.032 175.510 -0.013 0.000 1.037 111 N CA 1.536 54.577 53.050 -0.015 0.000 0.896 111 N CB -0.326 38.155 38.487 -0.010 0.000 0.959 111 N HN 0.773 nan 8.380 nan 0.000 0.442 112 A N -0.558 122.256 122.820 -0.011 0.000 1.878 112 A HA 0.072 4.392 4.320 0.000 0.000 0.213 112 A C 2.322 179.897 177.584 -0.015 0.000 1.192 112 A CA 0.964 52.998 52.037 -0.005 0.000 0.619 112 A CB -0.649 18.355 19.000 0.008 0.000 0.837 112 A HN 0.133 nan 8.150 nan 0.000 0.446 113 V N 1.277 121.175 119.914 -0.026 0.000 2.237 113 V HA -0.265 3.855 4.120 0.000 0.000 0.245 113 V C 3.027 179.093 176.094 -0.047 0.000 1.046 113 V CA 2.577 64.851 62.300 -0.043 0.000 1.007 113 V CB -1.096 30.689 31.823 -0.063 0.000 0.638 113 V HN 0.781 nan 8.190 nan 0.000 0.445 114 S N -0.253 115.420 115.700 -0.044 0.000 2.419 114 S HA -0.188 4.282 4.470 0.000 0.000 0.235 114 S C 1.985 176.564 174.600 -0.035 0.000 1.019 114 S CA 1.652 59.828 58.200 -0.041 0.000 0.982 114 S CB -0.684 62.494 63.200 -0.036 0.000 0.789 114 S HN 0.482 nan 8.310 nan 0.000 0.490 115 L N 1.421 122.627 121.223 -0.028 0.000 2.093 115 L HA -0.049 4.291 4.340 0.000 0.000 0.208 115 L C 2.657 179.512 176.870 -0.025 0.000 1.085 115 L CA 1.241 56.068 54.840 -0.023 0.000 0.755 115 L CB -0.355 41.696 42.059 -0.015 0.000 0.904 115 L HN 0.428 nan 8.230 nan 0.000 0.435 116 V N -4.383 115.513 119.914 -0.029 0.000 2.488 116 V HA -0.195 3.925 4.120 0.000 0.000 0.246 116 V C 2.437 178.503 176.094 -0.047 0.000 1.046 116 V CA 0.803 63.083 62.300 -0.033 0.000 1.053 116 V CB -0.610 31.194 31.823 -0.033 0.000 0.679 116 V HN 0.279 nan 8.190 nan 0.000 0.458 117 M N 0.518 120.085 119.600 -0.055 0.000 2.149 117 M HA -0.144 4.336 4.480 0.000 0.000 0.261 117 M C 2.441 178.709 176.300 -0.052 0.000 1.064 117 M CA 2.048 57.310 55.300 -0.064 0.000 1.102 117 M CB -1.007 31.553 32.600 -0.066 0.000 1.369 117 M HN 0.444 nan 8.290 nan 0.000 0.408 118 R N 0.029 120.503 120.500 -0.042 0.000 2.115 118 R HA -0.110 4.230 4.340 0.000 0.000 0.226 118 R C 2.321 178.601 176.300 -0.033 0.000 1.100 118 R CA 1.039 57.118 56.100 -0.035 0.000 0.980 118 R CB -0.045 30.238 30.300 -0.029 0.000 0.875 118 R HN 0.269 nan 8.270 nan 0.000 0.445 119 R N 0.634 121.115 120.500 -0.033 0.000 2.061 119 R HA -0.087 4.254 4.340 0.000 0.000 0.230 119 R C 2.129 178.407 176.300 -0.036 0.000 1.140 119 R CA 1.797 57.879 56.100 -0.029 0.000 0.940 119 R CB -0.337 29.948 30.300 -0.026 0.000 0.839 119 R HN 0.221 nan 8.270 nan 0.000 0.429 120 I N 0.497 121.039 120.570 -0.047 0.000 2.099 120 I HA -0.315 3.855 4.170 0.000 0.000 0.239 120 I C 2.876 178.960 176.117 -0.054 0.000 1.066 120 I CA 1.586 62.851 61.300 -0.057 0.000 1.324 120 I CB -0.521 37.432 38.000 -0.079 0.000 1.037 120 I HN 0.296 nan 8.210 nan 0.000 0.401 121 R N 1.371 121.839 120.500 -0.054 0.000 2.113 121 R HA -0.278 4.062 4.340 0.000 0.000 0.244 121 R C 2.401 178.677 176.300 -0.039 0.000 1.142 121 R CA 2.287 58.358 56.100 -0.048 0.000 0.953 121 R CB -0.237 30.036 30.300 -0.044 0.000 0.860 121 R HN 0.273 nan 8.270 nan 0.000 0.438 122 K N 0.363 120.742 120.400 -0.035 0.000 2.001 122 K HA -0.210 4.110 4.320 0.000 0.000 0.208 122 K C 1.975 178.558 176.600 -0.028 0.000 1.048 122 K CA 1.921 58.190 56.287 -0.029 0.000 0.932 122 K CB -0.123 32.362 32.500 -0.025 0.000 0.715 122 K HN 0.209 nan 8.250 nan 0.000 0.437 123 E N 0.229 120.411 120.200 -0.030 0.000 2.070 123 E HA -0.236 4.114 4.350 0.000 0.000 0.197 123 E C 1.768 178.349 176.600 -0.031 0.000 1.004 123 E CA 1.979 58.362 56.400 -0.028 0.000 0.805 123 E CB 0.020 29.702 29.700 -0.030 0.000 0.744 123 E HN 0.332 nan 8.360 nan 0.000 0.451 124 N N -0.476 118.201 118.700 -0.039 0.000 2.109 124 N HA -0.137 4.603 4.740 0.000 0.000 0.188 124 N C 1.697 177.186 175.510 -0.034 0.000 1.034 124 N CA 1.079 54.104 53.050 -0.041 0.000 0.846 124 N CB -0.365 38.091 38.487 -0.052 0.000 1.010 124 N HN 0.053 nan 8.380 nan 0.000 0.425 125 V N 0.880 120.774 119.914 -0.032 0.000 2.490 125 V HA -0.202 3.919 4.120 0.000 0.000 0.250 125 V C 1.568 177.648 176.094 -0.023 0.000 1.061 125 V CA 1.925 64.209 62.300 -0.027 0.000 1.064 125 V CB -0.419 31.388 31.823 -0.027 0.000 0.670 125 V HN 0.240 nan 8.190 nan 0.000 0.461 126 D N 0.182 120.568 120.400 -0.023 0.000 2.178 126 D HA -0.019 4.622 4.640 0.000 0.000 0.202 126 D C 2.027 178.316 176.300 -0.018 0.000 0.974 126 D CA 1.417 55.406 54.000 -0.019 0.000 0.841 126 D CB -0.085 40.704 40.800 -0.019 0.000 0.953 126 D HN 0.565 nan 8.370 nan 0.000 0.478 127 A N -0.751 122.057 122.820 -0.020 0.000 2.209 127 A HA 0.321 4.641 4.320 0.000 0.000 0.212 127 A C 1.748 179.321 177.584 -0.018 0.000 1.158 127 A CA 1.477 53.503 52.037 -0.019 0.000 0.742 127 A CB -0.189 18.797 19.000 -0.023 0.000 0.790 127 A HN 0.348 nan 8.150 nan 0.000 0.472 128 G N -1.002 107.787 108.800 -0.018 0.000 2.184 128 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 128 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 128 G C 0.080 174.969 174.900 -0.017 0.000 0.995 128 G CA 0.287 45.377 45.100 -0.016 0.000 0.651 128 G HN 0.730 nan 8.290 nan 0.000 0.511 129 E N 0.295 120.482 120.200 -0.022 0.000 2.458 129 E HA 0.437 4.787 4.350 0.000 0.000 0.264 129 E C 0.372 176.961 176.600 -0.018 0.000 1.097 129 E CA 0.151 56.537 56.400 -0.023 0.000 0.973 129 E CB 0.309 29.990 29.700 -0.032 0.000 0.963 129 E HN 0.466 nan 8.360 nan 0.000 0.451 130 R N 1.073 121.565 120.500 -0.013 0.000 2.579 130 R HA 0.420 4.760 4.340 0.000 0.000 0.260 130 R C -1.867 174.434 176.300 0.002 0.000 1.103 130 R CA -0.322 55.774 56.100 -0.007 0.000 0.942 130 R CB 1.362 31.659 30.300 -0.005 0.000 1.251 130 R HN 0.540 nan 8.270 nan 0.000 0.450 131 A N 4.598 127.420 122.820 0.003 0.000 2.366 131 A HA 0.423 4.743 4.320 0.000 0.000 0.272 131 A C -0.395 177.207 177.584 0.030 0.000 1.135 131 A CA -0.438 51.609 52.037 0.018 0.000 0.804 131 A CB 0.458 19.463 19.000 0.009 0.000 1.064 131 A HN 0.659 nan 8.150 nan 0.000 0.499 132 K N 1.767 122.207 120.400 0.067 0.000 2.280 132 K HA 0.661 4.981 4.320 0.000 0.000 0.234 132 K C -0.653 175.955 176.600 0.012 0.000 1.028 132 K CA -0.607 55.719 56.287 0.065 0.000 0.882 132 K CB 1.001 33.592 32.500 0.152 0.000 1.194 132 K HN 0.880 nan 8.250 nan 0.000 0.458 133 Q N -1.012 118.655 119.800 -0.222 0.000 2.501 133 Q HA 0.657 4.997 4.340 0.000 0.000 0.288 133 Q C -0.991 174.295 176.000 -1.190 0.000 1.051 133 Q CA -1.261 54.247 55.803 -0.491 0.000 0.788 133 Q CB 1.484 30.139 28.738 -0.138 0.000 1.469 133 Q HN 0.672 nan 8.270 nan 0.000 0.416 134 A N 1.133 123.224 122.820 -1.215 0.000 2.547 134 A HA 0.155 4.476 4.320 0.000 0.000 0.233 134 A C -0.219 177.102 177.584 -0.438 0.000 1.067 134 A CA -0.293 51.178 52.037 -0.945 0.000 0.763 134 A CB 0.011 18.814 19.000 -0.329 0.000 1.007 134 A HN 0.704 nan 8.150 nan 0.000 0.506 135 L N 1.997 123.140 121.223 -0.133 0.000 2.313 135 L HA 0.470 4.811 4.340 0.000 0.000 0.282 135 L C 0.853 177.810 176.870 0.146 0.000 1.092 135 L CA -0.566 54.306 54.840 0.053 0.000 0.831 135 L CB 0.613 42.780 42.059 0.180 0.000 1.159 135 L HN 0.893 nan 8.230 nan 0.000 0.442 136 A N 5.119 127.984 122.820 0.076 0.000 2.565 136 A HA -0.020 4.300 4.320 0.000 0.000 0.237 136 A C -0.552 177.114 177.584 0.136 0.000 1.053 136 A CA 0.203 52.275 52.037 0.058 0.000 0.755 136 A CB -0.201 18.812 19.000 0.023 0.000 0.980 136 A HN 0.688 nan 8.150 nan 0.000 0.506 137 F N 2.879 122.729 119.950 -0.167 0.000 2.371 137 F HA 0.324 4.851 4.527 0.000 0.000 0.343 137 F C 0.458 176.183 175.800 -0.125 0.000 1.150 137 F CA -0.474 57.280 58.000 -0.409 0.000 1.220 137 F CB 0.282 38.914 39.000 -0.613 0.000 1.475 137 F HN 0.795 nan 8.300 nan 0.000 0.521 138 E N 1.565 121.595 120.200 -0.284 0.000 2.816 138 E HA 0.102 4.452 4.350 0.000 0.000 0.260 138 E C 0.971 177.329 176.600 -0.404 0.000 1.414 138 E CA -0.603 55.715 56.400 -0.138 0.000 1.074 138 E CB 0.501 30.176 29.700 -0.042 0.000 1.123 138 E HN 0.436 nan 8.360 nan 0.000 0.664 139 R N 0.654 121.040 120.500 -0.190 0.000 2.062 139 R HA -0.147 4.193 4.340 0.000 0.000 0.231 139 R C 2.343 178.498 176.300 -0.241 0.000 1.136 139 R CA 2.657 58.574 56.100 -0.305 0.000 0.948 139 R CB -1.350 28.945 30.300 -0.009 0.000 0.845 139 R HN 0.779 nan 8.270 nan 0.000 0.430 140 T N -1.190 113.284 114.554 -0.132 0.000 2.751 140 T HA -0.197 4.153 4.350 0.000 0.000 0.268 140 T C 1.358 175.984 174.700 -0.122 0.000 1.045 140 T CA 1.950 63.999 62.100 -0.084 0.000 1.142 140 T CB -0.492 68.359 68.868 -0.027 0.000 0.851 140 T HN 0.305 nan 8.240 nan 0.000 0.474 141 D N -0.413 119.828 120.400 -0.264 0.000 2.234 141 D HA 0.068 4.709 4.640 0.000 0.000 0.205 141 D C 1.527 177.586 176.300 -0.401 0.000 0.962 141 D CA 0.503 54.308 54.000 -0.325 0.000 0.855 141 D CB -0.244 40.178 40.800 -0.630 0.000 0.951 141 D HN 0.456 nan 8.370 nan 0.000 0.500 142 F N 2.153 121.694 119.950 -0.682 0.000 2.234 142 F HA -0.079 4.449 4.527 0.001 0.000 0.296 142 F C 1.761 177.455 175.800 -0.176 0.000 1.089 142 F CA 0.951 58.712 58.000 -0.397 0.000 1.343 142 F CB 0.078 38.749 39.000 -0.548 0.000 1.040 142 F HN -0.236 nan 8.300 nan 0.000 0.498 143 D N -0.111 120.179 120.400 -0.182 0.000 2.117 143 D HA -0.210 4.430 4.640 0.000 0.000 0.198 143 D C 2.163 178.372 176.300 -0.152 0.000 0.982 143 D CA 1.229 55.115 54.000 -0.190 0.000 0.828 143 D CB -0.481 40.264 40.800 -0.092 0.000 0.967 143 D HN 0.435 nan 8.370 nan 0.000 0.464 144 Q N 0.696 120.442 119.800 -0.089 0.000 2.050 144 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 144 Q C 2.114 178.092 176.000 -0.037 0.000 0.980 144 Q CA 1.218 56.995 55.803 -0.042 0.000 0.840 144 Q CB 0.108 28.852 28.738 0.010 0.000 0.898 144 Q HN 0.040 nan 8.270 nan 0.000 0.424 145 V N 1.897 121.807 119.914 -0.007 0.000 2.626 145 V HA -0.258 3.862 4.120 0.000 0.000 0.252 145 V C 2.465 178.504 176.094 -0.091 0.000 1.067 145 V CA 2.092 64.413 62.300 0.035 0.000 1.081 145 V CB -0.822 31.120 31.823 0.199 0.000 0.686 145 V HN 0.482 nan 8.190 nan 0.000 0.468 146 R N 0.379 120.728 120.500 -0.253 0.000 2.090 146 R HA -0.095 4.245 4.340 0.000 0.000 0.228 146 R C 2.374 178.578 176.300 -0.161 0.000 1.110 146 R CA 1.640 57.551 56.100 -0.314 0.000 0.973 146 R CB -0.731 29.259 30.300 -0.517 0.000 0.869 146 R HN 0.409 nan 8.270 nan 0.000 0.440 147 S N 2.203 117.828 115.700 -0.126 0.000 2.502 147 S HA -0.144 4.326 4.470 0.000 0.000 0.219 147 S C 1.211 175.779 174.600 -0.053 0.000 1.064 147 S CA 1.257 59.411 58.200 -0.076 0.000 1.173 147 S CB -0.636 62.527 63.200 -0.061 0.000 1.118 147 S HN 0.428 nan 8.310 nan 0.000 0.406 148 L N 0.627 121.826 121.223 -0.040 0.000 2.505 148 L HA 0.444 4.784 4.340 0.000 0.000 0.275 148 L C 0.537 177.399 176.870 -0.014 0.000 1.264 148 L CA 0.268 55.093 54.840 -0.025 0.000 1.148 148 L CB -0.517 41.528 42.059 -0.024 0.000 1.377 148 L HN 0.691 nan 8.230 nan 0.000 0.442 149 M N -1.037 118.555 119.600 -0.015 0.000 3.873 149 M HA -0.138 4.342 4.480 0.000 0.000 0.540 149 M C 1.234 177.531 176.300 -0.004 0.000 1.744 149 M CA 0.483 55.782 55.300 -0.002 0.000 0.907 149 M CB -0.134 32.468 32.600 0.004 0.000 2.282 149 M HN 0.624 nan 8.290 nan 0.000 0.854 150 E N 1.260 121.447 120.200 -0.023 0.000 2.028 150 E HA -0.087 4.264 4.350 0.000 0.000 0.191 150 E C 0.522 177.122 176.600 -0.001 0.000 0.988 150 E CA 1.767 58.154 56.400 -0.022 0.000 0.799 150 E CB 0.120 29.796 29.700 -0.042 0.000 0.755 150 E HN 0.607 nan 8.360 nan 0.000 0.447 151 N N 0.888 119.587 118.700 -0.002 0.000 2.421 151 N HA -0.025 4.715 4.740 0.000 0.000 0.201 151 N C 0.006 175.524 175.510 0.012 0.000 1.198 151 N CA 0.042 53.095 53.050 0.005 0.000 0.838 151 N CB 0.602 39.089 38.487 0.000 0.000 1.011 151 N HN -0.053 nan 8.380 nan 0.000 0.463 152 S N 0.609 116.320 115.700 0.018 0.000 2.617 152 S HA 0.138 4.608 4.470 0.000 0.000 0.269 152 S C 0.326 174.947 174.600 0.035 0.000 1.292 152 S CA -0.319 57.896 58.200 0.025 0.000 1.010 152 S CB 1.013 64.230 63.200 0.028 0.000 0.944 152 S HN 0.121 nan 8.310 nan 0.000 0.536 153 D N 0.162 120.583 120.400 0.036 0.000 2.479 153 D HA 0.130 4.770 4.640 0.000 0.000 0.221 153 D C -0.090 176.242 176.300 0.054 0.000 1.104 153 D CA -0.138 53.887 54.000 0.042 0.000 0.849 153 D CB 0.080 40.898 40.800 0.030 0.000 1.072 153 D HN 0.482 nan 8.370 nan 0.000 0.502 154 R N 0.836 121.368 120.500 0.053 0.000 2.504 154 R HA 0.030 4.371 4.340 0.000 0.000 0.291 154 R C 0.605 176.962 176.300 0.096 0.000 0.974 154 R CA -0.110 56.027 56.100 0.063 0.000 1.077 154 R CB 0.104 30.435 30.300 0.052 0.000 0.926 154 R HN 0.130 nan 8.270 nan 0.000 0.407 155 C N 2.560 121.926 119.300 0.110 0.000 2.452 155 C HA -0.071 4.389 4.460 0.000 0.000 0.300 155 C C 2.031 177.162 174.990 0.234 0.000 1.509 155 C CA 0.855 59.978 59.018 0.175 0.000 1.722 155 C CB -1.321 26.505 27.740 0.144 0.000 1.591 155 C HN 0.903 nan 8.230 nan 0.000 0.592 156 Q N -0.818 119.069 119.800 0.144 0.000 2.619 156 Q HA 0.018 4.359 4.340 0.000 0.000 0.230 156 Q C 1.366 177.398 176.000 0.054 0.000 0.871 156 Q CA 0.429 56.287 55.803 0.092 0.000 0.934 156 Q CB -0.054 28.716 28.738 0.054 0.000 1.183 156 Q HN 0.413 nan 8.270 nan 0.000 0.631 157 D N 0.895 121.329 120.400 0.057 0.000 2.354 157 D HA -0.093 4.548 4.640 0.000 0.000 0.216 157 D C 1.464 177.803 176.300 0.065 0.000 0.970 157 D CA 0.898 54.925 54.000 0.045 0.000 0.905 157 D CB 0.184 41.009 40.800 0.042 0.000 0.903 157 D HN 0.331 nan 8.370 nan 0.000 0.508 158 I N -0.439 120.197 120.570 0.109 0.000 2.368 158 I HA -0.109 4.061 4.170 0.000 0.000 0.238 158 I C 2.506 178.707 176.117 0.140 0.000 1.076 158 I CA 0.221 61.617 61.300 0.161 0.000 1.397 158 I CB -0.134 38.014 38.000 0.247 0.000 1.141 158 I HN -0.114 nan 8.210 nan 0.000 0.430 159 R N 1.296 121.846 120.500 0.084 0.000 2.113 159 R HA -0.256 4.085 4.340 0.000 0.000 0.244 159 R C 2.008 178.208 176.300 -0.166 0.000 1.142 159 R CA 2.423 58.286 56.100 -0.394 0.000 0.953 159 R CB -0.341 29.451 30.300 -0.847 0.000 0.860 159 R HN 0.335 nan 8.270 nan 0.000 0.438 160 N N 0.594 119.232 118.700 -0.105 0.000 2.084 160 N HA -0.178 4.563 4.740 0.000 0.000 0.190 160 N C 1.536 177.066 175.510 0.033 0.000 1.030 160 N CA 0.999 54.000 53.050 -0.082 0.000 0.849 160 N CB -0.352 38.088 38.487 -0.079 0.000 1.012 160 N HN 0.148 nan 8.380 nan 0.000 0.423 161 L N 0.226 121.487 121.223 0.064 0.000 2.275 161 L HA 0.068 4.408 4.340 0.000 0.000 0.215 161 L C 1.746 178.725 176.870 0.181 0.000 1.119 161 L CA 1.080 55.985 54.840 0.107 0.000 0.790 161 L CB -0.577 41.523 42.059 0.069 0.000 0.919 161 L HN 0.154 nan 8.230 nan 0.000 0.443 162 A N -1.751 121.182 122.820 0.188 0.000 2.030 162 A HA -0.087 4.233 4.320 0.000 0.000 0.215 162 A C 2.074 179.839 177.584 0.301 0.000 1.164 162 A CA 0.775 52.965 52.037 0.256 0.000 0.697 162 A CB -0.764 18.389 19.000 0.256 0.000 0.827 162 A HN 0.486 nan 8.150 nan 0.000 0.457 163 F N 0.616 120.571 119.950 0.009 0.000 2.206 163 F HA 0.021 4.548 4.527 0.000 0.000 0.298 163 F C 1.657 177.277 175.800 -0.300 0.000 1.090 163 F CA 1.209 58.989 58.000 -0.367 0.000 1.323 163 F CB -0.097 38.433 39.000 -0.783 0.000 1.028 163 F HN 0.100 nan 8.300 nan 0.000 0.492 164 L N 0.051 121.227 121.223 -0.079 0.000 2.141 164 L HA -0.062 4.279 4.340 0.000 0.000 0.209 164 L C 2.734 179.545 176.870 -0.097 0.000 1.094 164 L CA 1.173 55.888 54.840 -0.209 0.000 0.763 164 L CB -1.577 40.504 42.059 0.036 0.000 0.908 164 L HN 0.369 nan 8.230 nan 0.000 0.437 165 G N 0.304 109.180 108.800 0.127 0.000 2.402 165 G HA2 -0.187 3.774 3.960 0.000 0.000 0.216 165 G HA3 -0.187 3.774 3.960 0.000 0.000 0.216 165 G C 1.610 176.436 174.900 -0.124 0.000 1.162 165 G CA 0.429 45.550 45.100 0.034 0.000 0.777 165 G HN 0.238 nan 8.290 nan 0.000 0.539 166 I N 1.094 121.596 120.570 -0.114 0.000 2.286 166 I HA -0.087 4.084 4.170 0.000 0.000 0.245 166 I C 3.286 179.247 176.117 -0.260 0.000 1.104 166 I CA 0.740 61.956 61.300 -0.141 0.000 1.397 166 I CB -0.187 37.776 38.000 -0.062 0.000 1.072 166 I HN 0.245 nan 8.210 nan 0.000 0.417 167 A N 0.381 122.928 122.820 -0.454 0.000 1.892 167 A HA -0.321 4.000 4.320 0.000 0.000 0.218 167 A C 2.256 179.735 177.584 -0.175 0.000 1.188 167 A CA 1.925 53.722 52.037 -0.400 0.000 0.631 167 A CB -1.098 17.582 19.000 -0.533 0.000 0.822 167 A HN 0.573 nan 8.150 nan 0.000 0.447 168 Y N -0.144 119.985 120.300 -0.284 0.000 2.519 168 Y HA 0.044 4.594 4.550 0.001 0.000 0.287 168 Y C 1.845 177.607 175.900 -0.229 0.000 1.128 168 Y CA 1.348 59.318 58.100 -0.218 0.000 1.282 168 Y CB -0.043 38.253 38.460 -0.273 0.000 1.027 168 Y HN 0.406 nan 8.280 nan 0.000 0.551 169 N N -0.924 117.675 118.700 -0.168 0.000 2.299 169 N HA -0.025 4.716 4.740 0.000 0.000 0.187 169 N C 0.958 176.368 175.510 -0.167 0.000 1.099 169 N CA 1.181 54.130 53.050 -0.169 0.000 0.867 169 N CB 0.180 38.619 38.487 -0.080 0.000 0.974 169 N HN 0.363 nan 8.380 nan 0.000 0.477 170 T N -3.111 111.335 114.554 -0.180 0.000 3.087 170 T HA 0.178 4.528 4.350 0.000 0.000 0.283 170 T C 0.609 175.184 174.700 -0.209 0.000 0.956 170 T CA -0.185 61.816 62.100 -0.165 0.000 0.894 170 T CB -0.280 68.513 68.868 -0.125 0.000 1.160 170 T HN 0.066 nan 8.240 nan 0.000 0.532 171 L N 0.652 121.733 121.223 -0.237 0.000 3.970 171 L HA -0.167 4.173 4.340 0.000 0.000 0.425 171 L C 0.085 176.781 176.870 -0.290 0.000 1.162 171 L CA 0.231 54.907 54.840 -0.273 0.000 0.968 171 L CB -2.352 39.512 42.059 -0.325 0.000 1.896 171 L HN 0.445 nan 8.230 nan 0.000 1.006 172 L N 0.146 121.233 121.223 -0.227 0.000 2.439 172 L HA 0.201 4.541 4.340 0.000 0.000 0.269 172 L C 1.261 178.023 176.870 -0.180 0.000 1.179 172 L CA -0.182 54.544 54.840 -0.189 0.000 0.828 172 L CB 0.442 42.425 42.059 -0.127 0.000 1.106 172 L HN 0.124 nan 8.230 nan 0.000 0.467 173 R N 1.750 122.166 120.500 -0.141 0.000 2.594 173 R HA 0.083 4.424 4.340 0.000 0.000 0.272 173 R C 1.368 177.667 176.300 -0.001 0.000 1.074 173 R CA -0.142 55.908 56.100 -0.082 0.000 1.105 173 R CB 0.272 30.564 30.300 -0.014 0.000 1.008 173 R HN 0.615 nan 8.270 nan 0.000 0.472 174 I N -0.329 120.282 120.570 0.069 0.000 2.151 174 I HA -0.262 3.908 4.170 0.000 0.000 0.243 174 I C 1.750 177.937 176.117 0.116 0.000 1.080 174 I CA 1.969 63.349 61.300 0.134 0.000 1.339 174 I CB -0.640 37.490 38.000 0.216 0.000 1.039 174 I HN 0.608 nan 8.210 nan 0.000 0.409 175 A N 0.671 123.556 122.820 0.109 0.000 2.076 175 A HA -0.208 4.113 4.320 0.000 0.000 0.220 175 A C 2.189 179.833 177.584 0.101 0.000 1.160 175 A CA 2.021 54.123 52.037 0.109 0.000 0.653 175 A CB -0.693 18.380 19.000 0.121 0.000 0.801 175 A HN 0.703 nan 8.150 nan 0.000 0.455 176 E N -0.610 119.636 120.200 0.077 0.000 2.102 176 E HA 0.037 4.387 4.350 0.000 0.000 0.190 176 E C 1.776 178.432 176.600 0.093 0.000 0.971 176 E CA 0.608 57.049 56.400 0.069 0.000 0.821 176 E CB -0.122 29.589 29.700 0.019 0.000 0.777 176 E HN 0.686 nan 8.360 nan 0.000 0.460 177 I N 1.277 121.893 120.570 0.077 0.000 2.361 177 I HA -0.239 3.932 4.170 0.000 0.000 0.251 177 I C 2.510 178.752 176.117 0.207 0.000 1.133 177 I CA 0.747 62.109 61.300 0.105 0.000 1.413 177 I CB -0.363 37.633 38.000 -0.006 0.000 1.073 177 I HN 0.081 nan 8.210 nan 0.000 0.424 178 A N 1.333 124.258 122.820 0.176 0.000 1.858 178 A HA -0.186 4.134 4.320 0.000 0.000 0.216 178 A C 2.365 180.112 177.584 0.271 0.000 1.190 178 A CA 1.392 53.540 52.037 0.185 0.000 0.617 178 A CB -0.591 18.467 19.000 0.095 0.000 0.827 178 A HN 0.318 nan 8.150 nan 0.000 0.443 179 R N -0.471 120.184 120.500 0.259 0.000 2.285 179 R HA 0.083 4.423 4.340 0.000 0.000 0.213 179 R C -0.017 176.493 176.300 0.349 0.000 1.068 179 R CA 0.088 56.411 56.100 0.371 0.000 1.004 179 R CB -0.554 29.893 30.300 0.246 0.000 0.873 179 R HN 0.512 nan 8.270 nan 0.000 0.467 180 I N 2.712 123.458 120.570 0.294 0.000 2.752 180 I HA -0.081 4.089 4.170 0.000 0.000 0.287 180 I C 0.609 176.850 176.117 0.205 0.000 1.188 180 I CA 0.617 62.051 61.300 0.223 0.000 1.427 180 I CB 0.270 38.413 38.000 0.238 0.000 1.365 180 I HN 0.148 nan 8.210 nan 0.000 0.585 181 R N 4.566 125.113 120.500 0.079 0.000 2.535 181 R HA 0.343 4.683 4.340 0.000 0.000 0.274 181 R C 0.398 176.690 176.300 -0.013 0.000 1.090 181 R CA -0.714 55.378 56.100 -0.013 0.000 0.930 181 R CB 1.109 31.272 30.300 -0.228 0.000 1.223 181 R HN 0.411 nan 8.270 nan 0.000 0.441 182 V N 1.291 121.199 119.914 -0.010 0.000 2.314 182 V HA -0.482 3.638 4.120 0.000 0.000 0.256 182 V C 2.133 178.214 176.094 -0.022 0.000 1.090 182 V CA 2.473 64.762 62.300 -0.018 0.000 1.105 182 V CB -1.237 30.563 31.823 -0.038 0.000 0.785 182 V HN 0.882 nan 8.190 nan 0.000 0.464 183 K N 0.360 120.734 120.400 -0.043 0.000 2.030 183 K HA -0.313 4.008 4.320 0.000 0.000 0.222 183 K C 1.864 178.445 176.600 -0.032 0.000 1.056 183 K CA 2.267 58.525 56.287 -0.049 0.000 0.957 183 K CB -0.909 31.548 32.500 -0.071 0.000 0.727 183 K HN 0.630 nan 8.250 nan 0.000 0.452 184 D N 0.812 121.204 120.400 -0.014 0.000 2.200 184 D HA -0.178 4.463 4.640 0.000 0.000 0.192 184 D C 1.020 177.360 176.300 0.066 0.000 1.008 184 D CA 1.127 55.155 54.000 0.045 0.000 0.872 184 D CB -0.549 40.305 40.800 0.090 0.000 0.923 184 D HN 0.280 nan 8.370 nan 0.000 0.447 185 I N 0.793 121.388 120.570 0.042 0.000 2.634 185 I HA 0.042 4.212 4.170 0.000 0.000 0.284 185 I C 0.982 177.116 176.117 0.027 0.000 1.124 185 I CA -0.003 61.322 61.300 0.041 0.000 1.417 185 I CB 0.705 38.724 38.000 0.031 0.000 1.396 185 I HN 0.002 nan 8.210 nan 0.000 0.571 186 S N 6.075 121.795 115.700 0.033 0.000 2.819 186 S HA 0.712 5.183 4.470 0.000 0.000 0.299 186 S C -0.742 173.873 174.600 0.024 0.000 1.192 186 S CA -1.219 56.995 58.200 0.023 0.000 0.847 186 S CB 2.358 65.575 63.200 0.028 0.000 1.224 186 S HN 0.599 nan 8.310 nan 0.000 0.537 187 R N -0.489 120.023 120.500 0.019 0.000 2.771 187 R HA 0.689 5.029 4.340 0.000 0.000 0.274 187 R C -1.359 174.951 176.300 0.017 0.000 0.987 187 R CA -0.708 55.403 56.100 0.019 0.000 0.908 187 R CB 2.071 32.380 30.300 0.015 0.000 1.213 187 R HN 0.687 nan 8.270 nan 0.000 0.468 188 T N 1.364 115.928 114.554 0.017 0.000 2.829 188 T HA 0.054 4.404 4.350 0.000 0.000 0.282 188 T C 0.805 175.513 174.700 0.014 0.000 0.990 188 T CA -0.682 61.427 62.100 0.015 0.000 1.028 188 T CB 1.003 69.880 68.868 0.015 0.000 0.951 188 T HN 0.577 nan 8.240 nan 0.000 0.460 189 D N 2.397 122.804 120.400 0.011 0.000 2.362 189 D HA -0.121 4.519 4.640 0.000 0.000 0.215 189 D C 1.841 178.148 176.300 0.011 0.000 0.978 189 D CA 0.759 54.766 54.000 0.010 0.000 0.921 189 D CB -0.316 40.489 40.800 0.008 0.000 0.895 189 D HN 0.727 nan 8.370 nan 0.000 0.494 190 G N 0.186 108.994 108.800 0.013 0.000 2.484 190 G HA2 0.166 4.126 3.960 0.000 0.000 0.218 190 G HA3 0.166 4.126 3.960 0.000 0.000 0.218 190 G C 1.275 176.185 174.900 0.016 0.000 1.130 190 G CA 0.474 45.582 45.100 0.014 0.000 0.784 190 G HN 0.665 nan 8.290 nan 0.000 0.543 191 G N -0.350 108.461 108.800 0.017 0.000 2.145 191 G HA2 -0.158 3.803 3.960 0.000 0.000 0.176 191 G HA3 -0.158 3.803 3.960 0.000 0.000 0.176 191 G C 0.130 175.045 174.900 0.024 0.000 1.013 191 G CA 0.017 45.129 45.100 0.019 0.000 0.689 191 G HN 0.953 nan 8.290 nan 0.000 0.506 192 R N -0.836 119.679 120.500 0.024 0.000 2.686 192 R HA 0.828 5.168 4.340 0.000 0.000 0.286 192 R C 0.483 176.799 176.300 0.028 0.000 0.969 192 R CA -1.279 54.838 56.100 0.029 0.000 0.898 192 R CB 1.233 31.550 30.300 0.028 0.000 1.183 192 R HN 0.164 nan 8.270 nan 0.000 0.456 193 M N 1.820 121.440 119.600 0.034 0.000 2.157 193 M HA 0.254 4.734 4.480 0.000 0.000 0.304 193 M C -0.300 176.019 176.300 0.031 0.000 1.171 193 M CA -0.228 55.092 55.300 0.034 0.000 1.157 193 M CB 0.420 33.046 32.600 0.043 0.000 1.403 193 M HN 0.594 nan 8.290 nan 0.000 0.473 194 L N 1.768 123.012 121.223 0.034 0.000 2.617 194 L HA 0.439 4.780 4.340 0.000 0.000 0.259 194 L C -1.323 175.576 176.870 0.048 0.000 0.995 194 L CA -0.008 54.851 54.840 0.032 0.000 0.899 194 L CB 0.793 42.870 42.059 0.030 0.000 1.181 194 L HN 0.564 nan 8.230 nan 0.000 0.437 195 I N 4.473 125.069 120.570 0.044 0.000 2.494 195 I HA 0.071 4.242 4.170 0.000 0.000 0.289 195 I C 0.504 176.662 176.117 0.068 0.000 1.106 195 I CA -0.052 61.285 61.300 0.063 0.000 1.369 195 I CB 0.099 38.131 38.000 0.054 0.000 1.410 195 I HN 0.559 nan 8.210 nan 0.000 0.523 196 H N 8.035 127.111 119.070 0.010 0.000 2.764 196 H HA 0.154 4.710 4.556 0.000 0.000 0.341 196 H C -0.263 175.071 175.328 0.009 0.000 1.072 196 H CA 0.150 56.200 56.048 0.005 0.000 1.444 196 H CB 1.496 31.259 29.762 0.002 0.000 1.458 196 H HN 0.603 nan 8.280 nan 0.000 0.572 197 I N 5.844 126.235 120.570 -0.298 0.000 2.966 197 I HA 0.247 4.417 4.170 0.000 0.000 0.323 197 I C 0.622 176.683 176.117 -0.094 0.000 1.253 197 I CA -0.416 60.812 61.300 -0.120 0.000 1.089 197 I CB -0.669 37.256 38.000 -0.126 0.000 1.812 197 I HN 0.614 nan 8.210 nan 0.000 0.534 198 G N 2.027 110.936 108.800 0.181 0.000 2.716 198 G HA2 0.114 4.074 3.960 0.000 0.000 0.251 198 G HA3 0.114 4.074 3.960 0.000 0.000 0.251 198 G C 0.017 174.990 174.900 0.122 0.000 1.224 198 G CA -0.454 44.805 45.100 0.266 0.000 0.891 198 G HN 0.662 nan 8.290 nan 0.000 0.561 199 R N -0.365 120.195 120.500 0.100 0.000 3.059 199 R HA -0.152 4.188 4.340 0.000 0.000 0.251 199 R C 0.577 176.910 176.300 0.054 0.000 0.886 199 R CA 0.678 56.821 56.100 0.071 0.000 0.634 199 R CB -2.412 27.934 30.300 0.076 0.000 1.282 199 R HN 0.658 nan 8.270 nan 0.000 0.487 200 T N 0.782 115.356 114.554 0.035 0.000 2.887 200 T HA 0.114 4.464 4.350 0.000 0.000 0.371 200 T C 1.119 175.837 174.700 0.030 0.000 1.126 200 T CA -0.071 62.040 62.100 0.019 0.000 1.043 200 T CB 0.459 69.327 68.868 0.001 0.000 1.362 200 T HN 0.207 nan 8.240 nan 0.000 0.525 201 K N 0.626 121.040 120.400 0.023 0.000 3.165 201 K HA 0.401 4.721 4.320 0.000 0.000 0.206 201 K C -1.217 175.398 176.600 0.025 0.000 1.123 201 K CA -0.177 56.131 56.287 0.034 0.000 0.978 201 K CB 0.420 32.947 32.500 0.045 0.000 0.749 201 K HN 0.700 nan 8.250 nan 0.000 0.454 202 T N -0.735 113.829 114.554 0.016 0.000 3.033 202 T HA 0.065 4.415 4.350 0.000 0.000 0.362 202 T C -0.086 174.618 174.700 0.007 0.000 1.723 202 T CA -0.739 61.367 62.100 0.010 0.000 1.110 202 T CB 1.119 69.990 68.868 0.005 0.000 1.515 202 T HN -0.025 nan 8.240 nan 0.000 0.484 203 L N 2.488 123.714 121.223 0.005 0.000 2.027 203 L HA 0.234 4.575 4.340 0.000 0.000 0.206 203 L C 0.845 177.715 176.870 0.001 0.000 1.074 203 L CA 1.974 56.816 54.840 0.004 0.000 0.745 203 L CB 0.076 42.136 42.059 0.002 0.000 0.898 203 L HN 0.598 nan 8.230 nan 0.000 0.433 204 V N 0.877 120.790 119.914 -0.001 0.000 2.247 204 V HA 0.198 4.318 4.120 0.000 0.000 0.262 204 V C 0.505 176.595 176.094 -0.008 0.000 1.096 204 V CA -0.190 62.108 62.300 -0.004 0.000 0.895 204 V CB 0.001 31.823 31.823 -0.002 0.000 1.141 204 V HN 0.330 nan 8.190 nan 0.000 0.478 205 S N 3.189 118.881 115.700 -0.014 0.000 2.503 205 S HA -0.005 4.465 4.470 0.000 0.000 0.317 205 S C 1.769 176.351 174.600 -0.031 0.000 1.162 205 S CA 0.435 58.621 58.200 -0.024 0.000 1.124 205 S CB 0.427 63.607 63.200 -0.033 0.000 1.207 205 S HN 0.931 nan 8.310 nan 0.000 0.538 206 T N 4.066 118.603 114.554 -0.027 0.000 2.822 206 T HA -0.041 4.310 4.350 0.000 0.000 0.270 206 T C 0.813 175.486 174.700 -0.044 0.000 1.064 206 T CA 1.426 63.511 62.100 -0.025 0.000 1.131 206 T CB -0.383 68.479 68.868 -0.010 0.000 0.858 206 T HN 0.760 nan 8.240 nan 0.000 0.483 207 A N 0.029 122.806 122.820 -0.072 0.000 2.240 207 A HA 0.726 5.046 4.320 0.000 0.000 0.292 207 A C 1.075 178.611 177.584 -0.080 0.000 1.121 207 A CA -0.246 51.734 52.037 -0.096 0.000 0.851 207 A CB -0.060 18.858 19.000 -0.137 0.000 1.167 207 A HN 0.551 nan 8.150 nan 0.000 0.503 208 G N -1.924 106.824 108.800 -0.087 0.000 2.583 208 G HA2 0.388 4.349 3.960 0.000 0.000 0.275 208 G HA3 0.388 4.349 3.960 0.000 0.000 0.275 208 G C 0.112 174.951 174.900 -0.102 0.000 1.342 208 G CA 0.297 45.348 45.100 -0.082 0.000 1.030 208 G HN 0.905 nan 8.290 nan 0.000 0.520 209 V N 0.038 119.881 119.914 -0.119 0.000 3.176 209 V HA 0.336 4.456 4.120 0.000 0.000 0.332 209 V C 0.063 175.997 176.094 -0.267 0.000 1.414 209 V CA 0.334 62.521 62.300 -0.188 0.000 1.133 209 V CB -0.679 31.054 31.823 -0.150 0.000 1.088 209 V HN 0.657 nan 8.190 nan 0.000 0.473 210 E N 0.567 120.666 120.200 -0.169 0.000 2.506 210 E HA 0.337 4.687 4.350 0.000 0.000 0.308 210 E C -1.289 175.263 176.600 -0.081 0.000 0.931 210 E CA -0.591 55.731 56.400 -0.129 0.000 0.800 210 E CB 1.904 31.554 29.700 -0.082 0.000 1.292 210 E HN 0.018 nan 8.360 nan 0.000 0.401 211 K N 1.253 121.615 120.400 -0.064 0.000 2.221 211 K HA 0.723 5.043 4.320 0.000 0.000 0.258 211 K C -0.919 175.665 176.600 -0.028 0.000 0.944 211 K CA -0.743 55.512 56.287 -0.054 0.000 0.823 211 K CB 2.024 34.487 32.500 -0.062 0.000 1.113 211 K HN 0.509 nan 8.250 nan 0.000 0.431 212 A N 4.520 127.325 122.820 -0.026 0.000 2.291 212 A HA 0.420 4.740 4.320 0.000 0.000 0.311 212 A C -0.206 177.375 177.584 -0.004 0.000 1.224 212 A CA -0.773 51.259 52.037 -0.007 0.000 0.821 212 A CB 0.422 19.419 19.000 -0.005 0.000 1.172 212 A HN 0.488 nan 8.150 nan 0.000 0.494 213 L N 2.212 123.442 121.223 0.013 0.000 2.467 213 L HA 0.178 4.518 4.340 0.000 0.000 0.270 213 L C 1.641 178.530 176.870 0.032 0.000 1.205 213 L CA 0.546 55.400 54.840 0.024 0.000 0.828 213 L CB 0.312 42.399 42.059 0.046 0.000 1.101 213 L HN 0.998 nan 8.230 nan 0.000 0.479 214 S N 2.523 118.249 115.700 0.043 0.000 2.536 214 S HA 0.195 4.665 4.470 0.000 0.000 0.248 214 S C 1.257 175.893 174.600 0.060 0.000 1.287 214 S CA -0.350 57.881 58.200 0.052 0.000 0.978 214 S CB 0.297 63.541 63.200 0.073 0.000 0.992 214 S HN 0.496 nan 8.310 nan 0.000 0.539 215 L N 0.285 121.546 121.223 0.064 0.000 2.062 215 L HA 0.189 4.529 4.340 0.000 0.000 0.202 215 L C 3.058 179.974 176.870 0.076 0.000 1.079 215 L CA 1.200 56.076 54.840 0.060 0.000 0.755 215 L CB -1.540 40.550 42.059 0.051 0.000 0.913 215 L HN 0.927 nan 8.230 nan 0.000 0.445 216 G N 0.027 108.881 108.800 0.090 0.000 2.553 216 G HA2 -0.277 3.684 3.960 0.000 0.000 0.218 216 G HA3 -0.277 3.684 3.960 0.000 0.000 0.218 216 G C 1.510 176.491 174.900 0.134 0.000 1.195 216 G CA 1.293 46.457 45.100 0.107 0.000 0.779 216 G HN 0.200 nan 8.290 nan 0.000 0.577 217 V N 0.948 120.963 119.914 0.169 0.000 2.660 217 V HA -0.195 3.926 4.120 0.000 0.000 0.257 217 V C 3.027 179.202 176.094 0.135 0.000 1.088 217 V CA 2.241 64.651 62.300 0.184 0.000 1.106 217 V CB -0.828 31.088 31.823 0.155 0.000 0.686 217 V HN 0.424 nan 8.190 nan 0.000 0.481 218 T N -0.725 113.891 114.554 0.103 0.000 2.732 218 T HA -0.170 4.180 4.350 0.000 0.000 0.261 218 T C 1.970 176.722 174.700 0.087 0.000 1.040 218 T CA 1.570 63.721 62.100 0.085 0.000 1.145 218 T CB -0.123 68.783 68.868 0.063 0.000 0.866 218 T HN 0.442 nan 8.240 nan 0.000 0.427 219 K N 0.753 121.202 120.400 0.081 0.000 2.001 219 K HA -0.092 4.228 4.320 0.000 0.000 0.214 219 K C 2.300 178.956 176.600 0.093 0.000 1.050 219 K CA 1.362 57.693 56.287 0.073 0.000 0.934 219 K CB -0.474 32.065 32.500 0.064 0.000 0.718 219 K HN 0.220 nan 8.250 nan 0.000 0.443 220 L N 0.573 121.864 121.223 0.114 0.000 2.081 220 L HA -0.232 4.108 4.340 0.000 0.000 0.212 220 L C 2.247 179.222 176.870 0.175 0.000 1.080 220 L CA 1.122 56.045 54.840 0.139 0.000 0.754 220 L CB -0.152 42.005 42.059 0.163 0.000 0.893 220 L HN 0.139 nan 8.230 nan 0.000 0.433 221 V N -0.949 119.067 119.914 0.170 0.000 2.488 221 V HA -0.210 3.910 4.120 0.000 0.000 0.246 221 V C 2.240 178.439 176.094 0.174 0.000 1.046 221 V CA 1.370 63.788 62.300 0.197 0.000 1.053 221 V CB -0.289 31.630 31.823 0.159 0.000 0.679 221 V HN 0.430 nan 8.190 nan 0.000 0.458 222 E N 0.222 120.489 120.200 0.110 0.000 2.031 222 E HA -0.274 4.076 4.350 0.000 0.000 0.193 222 E C 2.409 179.043 176.600 0.057 0.000 0.994 222 E CA 1.505 57.941 56.400 0.060 0.000 0.800 222 E CB -0.213 29.512 29.700 0.043 0.000 0.752 222 E HN 0.413 nan 8.360 nan 0.000 0.447 223 R N 0.645 121.198 120.500 0.089 0.000 2.134 223 R HA -0.224 4.116 4.340 0.000 0.000 0.248 223 R C 2.305 178.674 176.300 0.114 0.000 1.143 223 R CA 2.184 58.337 56.100 0.089 0.000 0.957 223 R CB -0.531 29.837 30.300 0.112 0.000 0.867 223 R HN 0.483 nan 8.270 nan 0.000 0.441 224 W N 1.140 122.442 121.300 0.003 0.000 2.358 224 W HA -0.187 4.473 4.660 0.000 0.000 0.303 224 W C 1.523 178.014 176.519 -0.048 0.000 1.208 224 W CA 1.159 58.495 57.345 -0.015 0.000 1.274 224 W CB -0.265 29.181 29.460 -0.023 0.000 1.138 224 W HN 0.157 nan 8.180 nan 0.000 0.515 225 I N 1.966 122.373 120.570 -0.271 0.000 2.264 225 I HA -0.370 3.801 4.170 0.000 0.000 0.248 225 I C 2.733 178.642 176.117 -0.347 0.000 1.111 225 I CA 1.867 62.932 61.300 -0.392 0.000 1.382 225 I CB -0.649 37.258 38.000 -0.156 0.000 1.060 225 I HN 0.027 nan 8.210 nan 0.000 0.418 226 S N 0.592 116.161 115.700 -0.219 0.000 2.317 226 S HA -0.081 4.389 4.470 0.000 0.000 0.212 226 S C 1.945 176.422 174.600 -0.206 0.000 1.030 226 S CA 0.758 58.858 58.200 -0.167 0.000 0.970 226 S CB -1.024 62.124 63.200 -0.087 0.000 0.928 226 S HN 0.178 nan 8.310 nan 0.000 0.451 227 V N 3.333 123.144 119.914 -0.171 0.000 2.764 227 V HA -0.175 3.945 4.120 0.000 0.000 0.261 227 V C 2.969 178.899 176.094 -0.272 0.000 1.108 227 V CA 1.924 64.136 62.300 -0.146 0.000 1.129 227 V CB -1.437 30.366 31.823 -0.032 0.000 0.701 227 V HN 0.850 nan 8.190 nan 0.000 0.495 228 S N -0.675 114.691 115.700 -0.556 0.000 2.441 228 S HA 0.273 4.743 4.470 0.000 0.000 0.224 228 S C 1.766 176.115 174.600 -0.417 0.000 1.043 228 S CA 0.830 58.588 58.200 -0.738 0.000 0.948 228 S CB 0.484 62.655 63.200 -1.716 0.000 0.810 228 S HN 1.271 nan 8.310 nan 0.000 0.504 229 G N 0.743 109.330 108.800 -0.355 0.000 2.147 229 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 229 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 229 G C 0.597 175.383 174.900 -0.191 0.000 1.005 229 G CA 0.315 45.286 45.100 -0.215 0.000 0.713 229 G HN 0.753 nan 8.290 nan 0.000 0.515 230 V N 0.025 119.784 119.914 -0.258 0.000 3.041 230 V HA 0.104 4.224 4.120 0.000 0.000 0.260 230 V C 3.039 179.060 176.094 -0.122 0.000 1.105 230 V CA 2.225 64.428 62.300 -0.161 0.000 1.125 230 V CB -0.555 31.170 31.823 -0.164 0.000 0.730 230 V HN 0.889 nan 8.190 nan 0.000 0.479 231 A N 0.235 122.967 122.820 -0.147 0.000 1.884 231 A HA -0.307 4.014 4.320 0.000 0.000 0.219 231 A C 1.951 179.490 177.584 -0.075 0.000 1.197 231 A CA 2.184 54.157 52.037 -0.105 0.000 0.637 231 A CB -0.693 18.243 19.000 -0.108 0.000 0.827 231 A HN 0.522 nan 8.150 nan 0.000 0.450 232 D N 0.181 120.538 120.400 -0.073 0.000 2.799 232 D HA -0.198 4.442 4.640 0.000 0.000 0.309 232 D C 0.498 176.771 176.300 -0.045 0.000 1.223 232 D CA 1.827 55.795 54.000 -0.053 0.000 1.133 232 D CB -0.605 40.166 40.800 -0.048 0.000 1.548 232 D HN 0.464 nan 8.370 nan 0.000 0.547 233 D N 0.379 120.756 120.400 -0.040 0.000 2.351 233 D HA 0.036 4.676 4.640 0.000 0.000 0.251 233 D C -1.559 174.714 176.300 -0.046 0.000 1.137 233 D CA -1.528 52.450 54.000 -0.036 0.000 0.879 233 D CB 1.703 42.488 40.800 -0.026 0.000 1.181 233 D HN -0.002 nan 8.370 nan 0.000 0.448 234 P HA -0.054 nan 4.420 nan 0.000 0.224 234 P C 0.464 177.716 177.300 -0.079 0.000 1.157 234 P CA 0.717 63.783 63.100 -0.058 0.000 0.799 234 P CB 0.312 31.981 31.700 -0.052 0.000 0.809 235 N N -0.343 118.306 118.700 -0.085 0.000 2.571 235 N HA -0.025 4.715 4.740 0.000 0.000 0.189 235 N C 0.233 175.630 175.510 -0.188 0.000 1.154 235 N CA -0.137 52.833 53.050 -0.134 0.000 0.907 235 N CB -0.347 38.080 38.487 -0.099 0.000 0.977 235 N HN 0.126 nan 8.380 nan 0.000 0.449 236 N N 1.023 119.660 118.700 -0.104 0.000 2.513 236 N HA 0.007 4.748 4.740 0.000 0.000 0.268 236 N C -0.705 174.781 175.510 -0.040 0.000 1.180 236 N CA 0.241 53.267 53.050 -0.039 0.000 0.948 236 N CB 0.267 38.756 38.487 0.003 0.000 1.083 236 N HN 0.081 nan 8.380 nan 0.000 0.455 237 Y N 2.182 122.528 120.300 0.077 0.000 2.465 237 Y HA -0.004 4.546 4.550 0.000 0.000 0.331 237 Y C 1.863 177.846 175.900 0.138 0.000 1.102 237 Y CA -0.011 58.158 58.100 0.116 0.000 1.358 237 Y CB 0.537 39.082 38.460 0.140 0.000 1.213 237 Y HN 0.486 nan 8.280 nan 0.000 0.525 238 L N 2.683 124.057 121.223 0.253 0.000 2.034 238 L HA -0.250 4.090 4.340 0.000 0.000 0.217 238 L C 0.046 177.028 176.870 0.187 0.000 1.077 238 L CA 1.673 56.599 54.840 0.142 0.000 0.769 238 L CB -0.096 42.005 42.059 0.069 0.000 0.890 238 L HN 0.462 nan 8.230 nan 0.000 0.435 239 F N -1.192 118.986 119.950 0.380 0.000 2.422 239 F HA 0.380 4.907 4.527 0.000 0.000 0.333 239 F C 0.555 176.512 175.800 0.262 0.000 1.095 239 F CA -0.775 57.399 58.000 0.291 0.000 1.038 239 F CB 1.179 40.227 39.000 0.079 0.000 1.156 239 F HN 0.142 nan 8.300 nan 0.000 0.483 240 C N 1.276 120.852 119.300 0.460 0.000 3.336 240 C HA 0.685 5.145 4.460 0.000 0.000 0.339 240 C C -0.298 174.825 174.990 0.222 0.000 1.468 240 C CA -1.486 57.713 59.018 0.302 0.000 1.287 240 C CB 1.552 29.475 27.740 0.305 0.000 1.682 240 C HN 0.953 nan 8.230 nan 0.000 0.451 241 R N 0.110 120.698 120.500 0.147 0.000 2.734 241 R HA 0.547 4.887 4.340 0.000 0.000 0.266 241 R C -1.227 175.155 176.300 0.136 0.000 1.044 241 R CA 0.206 56.365 56.100 0.098 0.000 1.128 241 R CB 0.422 30.763 30.300 0.067 0.000 1.010 241 R HN 0.728 nan 8.270 nan 0.000 0.461 242 V N 4.947 124.920 119.914 0.098 0.000 2.568 242 V HA 0.227 4.347 4.120 0.000 0.000 0.276 242 V C -0.527 175.607 176.094 0.067 0.000 1.002 242 V CA -0.747 61.620 62.300 0.111 0.000 0.879 242 V CB 1.308 33.215 31.823 0.141 0.000 1.040 242 V HN 0.844 nan 8.190 nan 0.000 0.457 243 R N 2.425 122.960 120.500 0.058 0.000 2.827 243 R HA 0.119 4.459 4.340 0.000 0.000 0.269 243 R C 1.681 178.003 176.300 0.036 0.000 1.048 243 R CA -0.049 56.075 56.100 0.040 0.000 1.173 243 R CB 0.436 30.757 30.300 0.035 0.000 1.070 243 R HN 0.750 nan 8.270 nan 0.000 0.498 244 K N 0.782 121.198 120.400 0.027 0.000 2.366 244 K HA -0.269 4.052 4.320 0.000 0.000 0.202 244 K C 0.631 177.246 176.600 0.025 0.000 1.045 244 K CA 2.226 58.527 56.287 0.023 0.000 0.934 244 K CB -0.362 32.148 32.500 0.017 0.000 0.746 244 K HN 0.627 nan 8.250 nan 0.000 0.470 245 N N 0.312 119.029 118.700 0.028 0.000 2.336 245 N HA 0.018 4.758 4.740 0.000 0.000 0.177 245 N C 1.084 176.614 175.510 0.033 0.000 1.018 245 N CA 0.841 53.907 53.050 0.026 0.000 0.878 245 N CB 0.217 38.718 38.487 0.023 0.000 0.997 245 N HN 0.334 nan 8.380 nan 0.000 0.433 246 G N -1.120 107.707 108.800 0.043 0.000 2.189 246 G HA2 -0.053 3.907 3.960 0.000 0.000 0.113 246 G HA3 -0.053 3.907 3.960 0.000 0.000 0.113 246 G C -0.980 173.957 174.900 0.062 0.000 1.038 246 G CA -0.109 45.024 45.100 0.056 0.000 0.704 246 G HN 0.275 nan 8.290 nan 0.000 0.490 247 V N 0.574 120.525 119.914 0.061 0.000 2.483 247 V HA 0.825 4.945 4.120 0.000 0.000 0.297 247 V C 0.741 176.880 176.094 0.076 0.000 1.027 247 V CA -0.441 61.892 62.300 0.054 0.000 0.855 247 V CB 1.430 33.273 31.823 0.032 0.000 0.995 247 V HN 1.168 nan 8.190 nan 0.000 0.424 248 A N 3.620 126.493 122.820 0.088 0.000 2.366 248 A HA 0.772 5.093 4.320 0.000 0.000 0.249 248 A C 0.566 178.193 177.584 0.073 0.000 1.084 248 A CA 0.263 52.378 52.037 0.130 0.000 0.794 248 A CB 0.678 19.757 19.000 0.131 0.000 1.034 248 A HN 1.618 nan 8.150 nan 0.000 0.491 249 A N 2.956 125.834 122.820 0.096 0.000 3.105 249 A HA 0.616 4.936 4.320 0.000 0.000 0.336 249 A C -2.423 175.209 177.584 0.079 0.000 1.042 249 A CA -1.349 50.727 52.037 0.066 0.000 0.851 249 A CB -0.445 18.592 19.000 0.061 0.000 1.068 249 A HN 0.625 nan 8.150 nan 0.000 0.477 250 P HA 0.136 nan 4.420 nan 0.000 0.269 250 P C 0.285 177.640 177.300 0.091 0.000 1.200 250 P CA 0.688 63.834 63.100 0.076 0.000 0.779 250 P CB 0.543 32.250 31.700 0.011 0.000 0.841 251 S N -0.239 115.541 115.700 0.135 0.000 2.588 251 S HA 0.685 5.155 4.470 0.000 0.000 0.269 251 S C -0.906 173.830 174.600 0.227 0.000 1.157 251 S CA 0.008 58.297 58.200 0.149 0.000 0.824 251 S CB 0.992 64.276 63.200 0.141 0.000 1.126 251 S HN 0.368 nan 8.310 nan 0.000 0.464 252 A N 0.862 123.804 122.820 0.205 0.000 2.661 252 A HA 0.377 4.697 4.320 0.000 0.000 0.278 252 A C 0.997 178.741 177.584 0.265 0.000 1.090 252 A CA 0.804 52.956 52.037 0.191 0.000 0.969 252 A CB -0.293 18.732 19.000 0.042 0.000 1.240 252 A HN 1.063 nan 8.150 nan 0.000 0.578 253 T N -3.802 110.909 114.554 0.262 0.000 3.019 253 T HA 0.296 4.647 4.350 0.000 0.000 0.247 253 T C 0.690 175.488 174.700 0.164 0.000 0.992 253 T CA 0.587 62.806 62.100 0.197 0.000 1.036 253 T CB 0.147 69.077 68.868 0.104 0.000 1.063 253 T HN 0.073 nan 8.240 nan 0.000 0.476 254 S N 2.143 117.897 115.700 0.091 0.000 2.482 254 S HA 0.543 5.013 4.470 0.000 0.000 0.303 254 S C -0.782 173.665 174.600 -0.255 0.000 1.091 254 S CA -0.976 57.187 58.200 -0.061 0.000 1.057 254 S CB 1.726 64.914 63.200 -0.020 0.000 1.031 254 S HN 0.648 nan 8.310 nan 0.000 0.485 255 Q N 1.869 121.376 119.800 -0.488 0.000 2.257 255 Q HA 0.561 4.902 4.340 0.000 0.000 0.262 255 Q C -0.653 175.213 176.000 -0.223 0.000 0.997 255 Q CA -0.908 54.523 55.803 -0.621 0.000 0.873 255 Q CB 1.043 29.175 28.738 -1.010 0.000 1.312 255 Q HN 0.547 nan 8.270 nan 0.000 0.450 256 L N 3.441 124.603 121.223 -0.101 0.000 2.742 256 L HA -0.000 4.340 4.340 0.000 0.000 0.275 256 L C 0.208 177.047 176.870 -0.052 0.000 1.141 256 L CA 0.107 54.925 54.840 -0.037 0.000 0.987 256 L CB 0.243 42.311 42.059 0.016 0.000 1.319 256 L HN 0.984 nan 8.230 nan 0.000 0.478 257 S N 2.007 117.678 115.700 -0.048 0.000 2.553 257 S HA -0.111 4.359 4.470 0.000 0.000 0.293 257 S C 1.556 176.146 174.600 -0.017 0.000 1.296 257 S CA 0.119 58.302 58.200 -0.027 0.000 1.046 257 S CB 0.928 64.118 63.200 -0.017 0.000 0.810 257 S HN 0.812 nan 8.310 nan 0.000 0.505 258 T N 1.238 115.802 114.554 0.017 0.000 2.759 258 T HA -0.211 4.139 4.350 0.000 0.000 0.269 258 T C 1.769 176.486 174.700 0.027 0.000 1.042 258 T CA 1.299 63.425 62.100 0.042 0.000 1.140 258 T CB -0.440 68.474 68.868 0.078 0.000 0.864 258 T HN 0.699 nan 8.240 nan 0.000 0.455 259 R N 2.165 122.675 120.500 0.017 0.000 2.091 259 R HA 0.117 4.457 4.340 0.000 0.000 0.238 259 R C 2.626 178.914 176.300 -0.020 0.000 1.136 259 R CA 1.744 57.849 56.100 0.008 0.000 0.959 259 R CB -1.252 29.052 30.300 0.006 0.000 0.856 259 R HN 0.519 nan 8.270 nan 0.000 0.437 260 A N 0.538 123.329 122.820 -0.049 0.000 1.858 260 A HA -0.127 4.193 4.320 0.000 0.000 0.216 260 A C 2.275 179.753 177.584 -0.177 0.000 1.190 260 A CA 1.675 53.654 52.037 -0.097 0.000 0.617 260 A CB -0.783 18.155 19.000 -0.104 0.000 0.827 260 A HN 0.354 nan 8.150 nan 0.000 0.443 261 L N -0.486 120.607 121.223 -0.217 0.000 2.043 261 L HA -0.266 4.074 4.340 0.000 0.000 0.212 261 L C 2.640 179.425 176.870 -0.141 0.000 1.075 261 L CA 1.900 56.499 54.840 -0.402 0.000 0.752 261 L CB -0.894 41.058 42.059 -0.178 0.000 0.891 261 L HN 0.523 nan 8.230 nan 0.000 0.432 262 E N 0.142 120.373 120.200 0.051 0.000 2.085 262 E HA -0.187 4.163 4.350 0.000 0.000 0.194 262 E C 2.240 178.924 176.600 0.140 0.000 0.994 262 E CA 1.168 57.673 56.400 0.174 0.000 0.801 262 E CB -0.368 29.392 29.700 0.101 0.000 0.743 262 E HN 0.599 nan 8.360 nan 0.000 0.453 263 G N 1.955 110.769 108.800 0.023 0.000 2.446 263 G HA2 -0.266 3.695 3.960 0.000 0.000 0.217 263 G HA3 -0.266 3.695 3.960 0.000 0.000 0.217 263 G C 1.642 176.539 174.900 -0.005 0.000 1.168 263 G CA 0.876 45.982 45.100 0.010 0.000 0.771 263 G HN 0.142 nan 8.290 nan 0.000 0.551 264 I N -0.355 120.124 120.570 -0.153 0.000 2.236 264 I HA -0.243 3.927 4.170 0.000 0.000 0.249 264 I C 2.472 178.535 176.117 -0.090 0.000 1.102 264 I CA 1.095 62.242 61.300 -0.255 0.000 1.365 264 I CB -0.290 37.295 38.000 -0.691 0.000 1.051 264 I HN 0.070 nan 8.210 nan 0.000 0.420 265 F N 0.893 120.854 119.950 0.019 0.000 2.098 265 F HA -0.167 4.361 4.527 0.001 0.000 0.294 265 F C 2.621 178.585 175.800 0.272 0.000 1.107 265 F CA 1.777 59.889 58.000 0.187 0.000 1.234 265 F CB -0.595 38.518 39.000 0.188 0.000 1.002 265 F HN 0.019 nan 8.300 nan 0.000 0.472 266 E N 0.200 120.620 120.200 0.366 0.000 2.065 266 E HA -0.299 4.051 4.350 0.000 0.000 0.201 266 E C 2.284 179.007 176.600 0.206 0.000 1.016 266 E CA 1.595 58.129 56.400 0.223 0.000 0.818 266 E CB -0.317 29.454 29.700 0.117 0.000 0.749 266 E HN 0.313 nan 8.360 nan 0.000 0.453 267 A N 0.084 122.994 122.820 0.151 0.000 1.849 267 A HA -0.262 4.058 4.320 0.000 0.000 0.217 267 A C 2.485 180.168 177.584 0.165 0.000 1.202 267 A CA 2.663 54.769 52.037 0.115 0.000 0.629 267 A CB -1.432 17.602 19.000 0.056 0.000 0.834 267 A HN 0.433 nan 8.150 nan 0.000 0.447 268 T N -0.917 113.770 114.554 0.221 0.000 2.721 268 T HA -0.250 4.100 4.350 0.000 0.000 0.268 268 T C 1.876 176.775 174.700 0.332 0.000 1.038 268 T CA 1.727 64.010 62.100 0.304 0.000 1.145 268 T CB -0.543 68.577 68.868 0.420 0.000 0.858 268 T HN 0.643 nan 8.240 nan 0.000 0.459 269 H N 1.325 120.521 119.070 0.210 0.000 2.357 269 H HA 0.042 4.599 4.556 0.001 0.000 0.301 269 H C 2.593 177.902 175.328 -0.031 0.000 1.082 269 H CA 1.703 57.633 56.048 -0.197 0.000 1.342 269 H CB -0.149 29.359 29.762 -0.424 0.000 1.389 269 H HN 0.300 nan 8.280 nan 0.000 0.511 270 R N 0.619 121.229 120.500 0.183 0.000 2.096 270 R HA -0.094 4.247 4.340 0.000 0.000 0.235 270 R C 2.588 178.907 176.300 0.033 0.000 1.127 270 R CA 1.194 57.368 56.100 0.124 0.000 0.968 270 R CB -0.434 29.927 30.300 0.101 0.000 0.861 270 R HN 0.370 nan 8.270 nan 0.000 0.440 271 L N 0.667 121.907 121.223 0.027 0.000 2.549 271 L HA -0.050 4.291 4.340 0.000 0.000 0.230 271 L C 1.234 178.049 176.870 -0.092 0.000 1.162 271 L CA 1.006 55.841 54.840 -0.009 0.000 0.834 271 L CB 0.163 42.239 42.059 0.028 0.000 0.947 271 L HN 0.330 nan 8.230 nan 0.000 0.452 272 I N -2.911 117.543 120.570 -0.192 0.000 4.471 272 I HA -0.022 4.149 4.170 0.000 0.000 0.326 272 I C 0.284 175.962 176.117 -0.731 0.000 1.300 272 I CA 0.043 61.062 61.300 -0.468 0.000 1.237 272 I CB 0.493 38.131 38.000 -0.604 0.000 1.195 272 I HN 0.026 nan 8.210 nan 0.000 0.427 273 Y N 1.452 121.615 120.300 -0.229 0.000 2.719 273 Y HA 0.554 5.105 4.550 0.001 0.000 0.251 273 Y C 1.215 177.074 175.900 -0.070 0.000 1.159 273 Y CA -0.094 57.902 58.100 -0.174 0.000 1.166 273 Y CB 0.453 38.742 38.460 -0.285 0.000 1.219 273 Y HN 0.152 nan 8.280 nan 0.000 0.551 274 G N 1.451 110.275 108.800 0.040 0.000 2.562 274 G HA2 -0.043 3.917 3.960 0.000 0.000 0.250 274 G HA3 -0.043 3.917 3.960 0.000 0.000 0.250 274 G C -0.032 174.914 174.900 0.076 0.000 1.269 274 G CA -0.419 44.709 45.100 0.046 0.000 0.919 274 G HN 0.679 nan 8.290 nan 0.000 0.574 275 A N -0.607 122.247 122.820 0.057 0.000 2.261 275 A HA 0.813 5.133 4.320 0.000 0.000 0.323 275 A C 0.531 178.142 177.584 0.044 0.000 1.107 275 A CA 0.383 52.450 52.037 0.050 0.000 0.883 275 A CB 0.809 19.827 19.000 0.029 0.000 1.251 275 A HN 0.895 nan 8.150 nan 0.000 0.502 276 K N 0.392 120.804 120.400 0.020 0.000 2.120 276 K HA 0.247 4.567 4.320 0.000 0.000 0.245 276 K C -0.439 176.161 176.600 0.000 0.000 1.024 276 K CA -0.499 55.787 56.287 -0.002 0.000 0.906 276 K CB 0.263 32.746 32.500 -0.028 0.000 1.051 276 K HN 0.672 nan 8.250 nan 0.000 0.491 277 D N 0.733 121.129 120.400 -0.007 0.000 2.273 277 D HA -0.053 4.587 4.640 0.000 0.000 0.247 277 D C 0.524 176.820 176.300 -0.006 0.000 1.313 277 D CA 0.208 54.205 54.000 -0.004 0.000 0.974 277 D CB 0.303 41.099 40.800 -0.007 0.000 1.157 277 D HN 0.438 nan 8.370 nan 0.000 0.533 278 D N -0.819 119.578 120.400 -0.005 0.000 2.354 278 D HA -0.033 4.607 4.640 0.000 0.000 0.209 278 D C 0.930 177.225 176.300 -0.009 0.000 1.015 278 D CA 0.179 54.175 54.000 -0.006 0.000 0.867 278 D CB 0.282 41.081 40.800 -0.003 0.000 0.933 278 D HN 0.088 nan 8.370 nan 0.000 0.520 279 S N -0.442 115.252 115.700 -0.011 0.000 2.598 279 S HA 0.255 4.725 4.470 0.000 0.000 0.256 279 S C 1.281 175.869 174.600 -0.020 0.000 1.350 279 S CA 0.249 58.441 58.200 -0.014 0.000 0.984 279 S CB 1.291 64.483 63.200 -0.014 0.000 0.930 279 S HN 0.172 nan 8.310 nan 0.000 0.577 280 G N 0.598 109.384 108.800 -0.024 0.000 3.453 280 G HA2 0.212 4.172 3.960 0.000 0.000 0.263 280 G HA3 0.212 4.172 3.960 0.000 0.000 0.263 280 G C -0.072 174.803 174.900 -0.042 0.000 1.060 280 G CA -0.338 44.742 45.100 -0.032 0.000 0.793 280 G HN 0.719 nan 8.290 nan 0.000 0.532 281 Q N 0.609 120.388 119.800 -0.036 0.000 2.369 281 Q HA 0.221 4.561 4.340 0.000 0.000 0.295 281 Q C 0.089 176.052 176.000 -0.063 0.000 1.075 281 Q CA 0.485 56.267 55.803 -0.036 0.000 0.941 281 Q CB 0.988 29.716 28.738 -0.016 0.000 1.260 281 Q HN 0.218 nan 8.270 nan 0.000 0.417 282 R N 0.745 121.194 120.500 -0.086 0.000 2.500 282 R HA 0.206 4.546 4.340 0.000 0.000 0.277 282 R C -0.648 175.596 176.300 -0.094 0.000 1.026 282 R CA -0.420 55.556 56.100 -0.207 0.000 1.058 282 R CB 0.628 30.705 30.300 -0.371 0.000 1.078 282 R HN 0.703 nan 8.270 nan 0.000 0.509 283 Y N -0.006 120.256 120.300 -0.064 0.000 4.032 283 Y HA -0.265 4.286 4.550 0.000 0.000 0.230 283 Y C 0.741 176.577 175.900 -0.108 0.000 1.202 283 Y CA -0.284 57.772 58.100 -0.072 0.000 1.878 283 Y CB -1.593 36.838 38.460 -0.048 0.000 1.586 283 Y HN 0.606 nan 8.280 nan 0.000 0.673 284 L N -0.623 120.581 121.223 -0.031 0.000 2.418 284 L HA 0.271 4.611 4.340 0.000 0.000 0.218 284 L C 1.289 177.969 176.870 -0.317 0.000 1.125 284 L CA 0.870 55.644 54.840 -0.111 0.000 0.835 284 L CB 0.122 42.125 42.059 -0.093 0.000 0.953 284 L HN 0.383 nan 8.230 nan 0.000 0.454 285 A N -1.847 120.746 122.820 -0.378 0.000 2.515 285 A HA 0.474 4.794 4.320 0.000 0.000 0.298 285 A C -1.242 176.165 177.584 -0.295 0.000 1.059 285 A CA -0.660 50.863 52.037 -0.857 0.000 0.698 285 A CB 0.611 19.202 19.000 -0.682 0.000 1.289 285 A HN 0.037 nan 8.150 nan 0.000 0.404 286 W N 1.531 122.727 121.300 -0.174 0.000 2.582 286 W HA 0.259 4.919 4.660 -0.000 0.000 0.336 286 W C 0.929 177.402 176.519 -0.076 0.000 1.152 286 W CA 1.093 58.446 57.345 0.012 0.000 1.347 286 W CB -0.386 29.246 29.460 0.286 0.000 1.173 286 W HN 1.042 nan 8.180 nan 0.000 0.575 287 S N -0.438 115.226 115.700 -0.060 0.000 2.720 287 S HA 0.657 5.128 4.470 0.000 0.000 0.287 287 S C 0.908 175.148 174.600 -0.600 0.000 1.168 287 S CA -0.409 57.693 58.200 -0.164 0.000 0.832 287 S CB 1.302 64.541 63.200 0.065 0.000 1.166 287 S HN 0.648 nan 8.310 nan 0.000 0.493 288 G N 0.472 109.151 108.800 -0.203 0.000 2.606 288 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 288 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 288 G C 1.020 175.848 174.900 -0.120 0.000 1.152 288 G CA 1.808 46.869 45.100 -0.065 0.000 0.765 288 G HN 0.865 nan 8.290 nan 0.000 0.595 289 H N -0.051 118.901 119.070 -0.196 0.000 2.548 289 H HA 0.240 4.797 4.556 0.000 0.000 0.268 289 H C 2.799 177.984 175.328 -0.238 0.000 0.975 289 H CA 0.674 56.634 56.048 -0.148 0.000 1.195 289 H CB 0.135 29.861 29.762 -0.060 0.000 1.397 289 H HN 0.294 nan 8.280 nan 0.000 0.572 290 S N 0.050 115.585 115.700 -0.275 0.000 2.441 290 S HA -0.258 4.212 4.470 0.000 0.000 0.242 290 S C 2.295 176.826 174.600 -0.114 0.000 1.018 290 S CA 0.919 58.973 58.200 -0.242 0.000 0.988 290 S CB -0.209 62.790 63.200 -0.336 0.000 0.778 290 S HN 0.621 nan 8.310 nan 0.000 0.498 291 A N 2.363 125.108 122.820 -0.125 0.000 1.840 291 A HA -0.048 4.272 4.320 0.000 0.000 0.214 291 A C 2.143 179.742 177.584 0.025 0.000 1.198 291 A CA 0.792 52.889 52.037 0.100 0.000 0.608 291 A CB -0.453 18.595 19.000 0.081 0.000 0.839 291 A HN 0.369 nan 8.150 nan 0.000 0.443 292 R N -0.217 120.237 120.500 -0.078 0.000 2.136 292 R HA -0.181 4.159 4.340 0.000 0.000 0.242 292 R C 2.063 178.418 176.300 0.092 0.000 1.131 292 R CA 1.815 57.907 56.100 -0.013 0.000 0.937 292 R CB -1.455 28.809 30.300 -0.060 0.000 0.863 292 R HN 0.379 nan 8.270 nan 0.000 0.435 293 V N 0.752 120.591 119.914 -0.125 0.000 2.282 293 V HA -0.230 3.890 4.120 0.000 0.000 0.249 293 V C 2.594 178.641 176.094 -0.078 0.000 1.057 293 V CA 2.233 64.327 62.300 -0.345 0.000 1.032 293 V CB -1.243 30.196 31.823 -0.640 0.000 0.645 293 V HN 0.602 nan 8.190 nan 0.000 0.447 294 G N -0.655 108.140 108.800 -0.008 0.000 2.433 294 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 294 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 294 G C 1.808 176.763 174.900 0.093 0.000 1.186 294 G CA 1.166 46.313 45.100 0.078 0.000 0.779 294 G HN 0.629 nan 8.290 nan 0.000 0.543 295 A N 1.390 124.217 122.820 0.012 0.000 1.884 295 A HA 0.069 4.389 4.320 0.000 0.000 0.219 295 A C 2.866 180.435 177.584 -0.026 0.000 1.197 295 A CA 2.915 54.827 52.037 -0.207 0.000 0.637 295 A CB -1.120 17.698 19.000 -0.303 0.000 0.827 295 A HN 0.972 nan 8.150 nan 0.000 0.450 296 A N -0.253 122.630 122.820 0.106 0.000 1.849 296 A HA -0.247 4.073 4.320 0.000 0.000 0.217 296 A C 2.199 179.817 177.584 0.057 0.000 1.202 296 A CA 1.932 54.048 52.037 0.131 0.000 0.629 296 A CB -0.662 18.444 19.000 0.176 0.000 0.834 296 A HN 0.576 nan 8.150 nan 0.000 0.447 297 R N -0.410 120.122 120.500 0.054 0.000 2.139 297 R HA -0.157 4.183 4.340 0.000 0.000 0.243 297 R C 1.639 177.962 176.300 0.038 0.000 1.145 297 R CA 1.543 57.667 56.100 0.039 0.000 0.976 297 R CB -0.438 29.883 30.300 0.035 0.000 0.866 297 R HN 0.584 nan 8.270 nan 0.000 0.449 298 D N 0.335 120.764 120.400 0.049 0.000 2.103 298 D HA -0.093 4.548 4.640 0.000 0.000 0.199 298 D C 1.981 178.301 176.300 0.034 0.000 0.978 298 D CA 1.172 55.206 54.000 0.057 0.000 0.829 298 D CB -0.120 40.745 40.800 0.109 0.000 0.981 298 D HN 0.200 nan 8.370 nan 0.000 0.464 299 M N 0.943 120.553 119.600 0.016 0.000 2.144 299 M HA -0.184 4.296 4.480 0.000 0.000 0.260 299 M C 2.332 178.640 176.300 0.014 0.000 1.067 299 M CA 1.330 56.637 55.300 0.012 0.000 1.095 299 M CB -0.245 32.362 32.600 0.011 0.000 1.365 299 M HN -0.032 nan 8.290 nan 0.000 0.406 300 A N 0.813 123.641 122.820 0.013 0.000 1.841 300 A HA -0.180 4.140 4.320 0.000 0.000 0.216 300 A C 2.128 179.717 177.584 0.008 0.000 1.199 300 A CA 1.699 53.739 52.037 0.005 0.000 0.621 300 A CB -0.767 18.233 19.000 0.000 0.000 0.835 300 A HN 0.437 nan 8.150 nan 0.000 0.445 301 R N -0.478 120.031 120.500 0.015 0.000 2.154 301 R HA -0.184 4.157 4.340 0.000 0.000 0.248 301 R C 2.341 178.651 176.300 0.016 0.000 1.155 301 R CA 1.241 57.350 56.100 0.016 0.000 0.979 301 R CB -0.543 29.771 30.300 0.022 0.000 0.869 301 R HN 0.561 nan 8.270 nan 0.000 0.452 302 A N -0.144 122.687 122.820 0.018 0.000 1.897 302 A HA 0.069 4.389 4.320 0.000 0.000 0.215 302 A C 1.658 179.249 177.584 0.011 0.000 1.181 302 A CA 1.627 53.674 52.037 0.017 0.000 0.620 302 A CB -0.143 18.869 19.000 0.020 0.000 0.821 302 A HN 0.480 nan 8.150 nan 0.000 0.443 303 G N -2.380 106.425 108.800 0.008 0.000 2.174 303 G HA2 -0.016 3.945 3.960 0.000 0.000 0.140 303 G HA3 -0.016 3.945 3.960 0.000 0.000 0.140 303 G C -0.047 174.855 174.900 0.003 0.000 1.031 303 G CA -0.158 44.945 45.100 0.005 0.000 0.728 303 G HN 0.745 nan 8.290 nan 0.000 0.496 304 V N 2.491 122.408 119.914 0.005 0.000 2.585 304 V HA 0.457 4.578 4.120 0.000 0.000 0.296 304 V C 1.483 177.579 176.094 0.003 0.000 1.035 304 V CA 0.302 62.605 62.300 0.006 0.000 1.084 304 V CB 1.127 32.956 31.823 0.010 0.000 0.953 304 V HN 0.995 nan 8.190 nan 0.000 0.483 305 S N 4.388 120.090 115.700 0.002 0.000 2.568 305 S HA 0.155 4.626 4.470 0.000 0.000 0.282 305 S C 0.989 175.589 174.600 -0.001 0.000 1.338 305 S CA -0.507 57.692 58.200 -0.001 0.000 1.045 305 S CB 0.512 63.712 63.200 -0.000 0.000 0.873 305 S HN 0.445 nan 8.310 nan 0.000 0.516 306 I N 3.076 123.640 120.570 -0.011 0.000 2.248 306 I HA -0.060 4.111 4.170 0.000 0.000 0.248 306 I C -0.396 175.723 176.117 0.004 0.000 1.107 306 I CA 0.797 62.087 61.300 -0.017 0.000 1.373 306 I CB -1.383 36.596 38.000 -0.036 0.000 1.055 306 I HN 0.682 nan 8.210 nan 0.000 0.418 307 P HA -0.175 nan 4.420 nan 0.000 0.217 307 P C 1.376 178.695 177.300 0.031 0.000 1.150 307 P CA 1.557 64.668 63.100 0.018 0.000 0.832 307 P CB -0.057 31.648 31.700 0.009 0.000 0.787 308 E N -0.154 120.061 120.200 0.025 0.000 2.072 308 E HA -0.099 4.252 4.350 0.000 0.000 0.191 308 E C 2.346 178.977 176.600 0.051 0.000 0.985 308 E CA 0.842 57.259 56.400 0.027 0.000 0.801 308 E CB -0.440 29.269 29.700 0.016 0.000 0.750 308 E HN 0.283 nan 8.360 nan 0.000 0.452 309 I N 0.960 121.569 120.570 0.065 0.000 2.113 309 I HA -0.306 3.865 4.170 0.000 0.000 0.238 309 I C 2.668 178.931 176.117 0.243 0.000 1.070 309 I CA 1.149 62.522 61.300 0.122 0.000 1.332 309 I CB -0.256 37.792 38.000 0.079 0.000 1.044 309 I HN 0.132 nan 8.210 nan 0.000 0.402 310 M N 0.175 119.901 119.600 0.209 0.000 2.143 310 M HA -0.308 4.172 4.480 0.000 0.000 0.258 310 M C 2.327 178.797 176.300 0.284 0.000 1.071 310 M CA 2.256 57.754 55.300 0.331 0.000 1.088 310 M CB -0.445 32.251 32.600 0.161 0.000 1.360 310 M HN 0.370 nan 8.290 nan 0.000 0.404 311 Q N 0.366 120.246 119.800 0.133 0.000 2.062 311 Q HA 0.035 4.375 4.340 0.000 0.000 0.196 311 Q C 1.877 177.871 176.000 -0.010 0.000 0.967 311 Q CA 1.909 57.740 55.803 0.046 0.000 0.832 311 Q CB -0.855 27.896 28.738 0.022 0.000 0.899 311 Q HN 0.351 nan 8.270 nan 0.000 0.442 312 A N 0.546 123.371 122.820 0.008 0.000 2.042 312 A HA -0.092 4.228 4.320 0.000 0.000 0.222 312 A C 2.206 179.699 177.584 -0.153 0.000 1.167 312 A CA 1.769 53.776 52.037 -0.049 0.000 0.649 312 A CB -1.265 17.727 19.000 -0.015 0.000 0.809 312 A HN 0.625 nan 8.150 nan 0.000 0.457 313 G N -2.692 105.983 108.800 -0.207 0.000 2.719 313 G HA2 0.379 4.339 3.960 0.000 0.000 0.211 313 G HA3 0.379 4.339 3.960 0.000 0.000 0.211 313 G C 1.132 175.580 174.900 -0.753 0.000 1.140 313 G CA 0.560 45.201 45.100 -0.765 0.000 0.790 313 G HN 1.680 nan 8.290 nan 0.000 0.529 314 G N -1.259 107.322 108.800 -0.366 0.000 2.142 314 G HA2 -0.220 3.740 3.960 0.000 0.000 0.225 314 G HA3 -0.220 3.740 3.960 0.000 0.000 0.225 314 G C 0.147 174.928 174.900 -0.198 0.000 1.015 314 G CA -0.184 44.763 45.100 -0.255 0.000 0.716 314 G HN 0.212 nan 8.290 nan 0.000 0.508 315 W N -0.441 120.845 121.300 -0.024 0.000 2.313 315 W HA 0.638 5.298 4.660 0.000 0.000 0.328 315 W C 1.183 177.685 176.519 -0.027 0.000 1.197 315 W CA 0.331 57.661 57.345 -0.025 0.000 1.235 315 W CB 1.453 30.891 29.460 -0.038 0.000 1.158 315 W HN 0.139 nan 8.180 nan 0.000 0.578 316 T N 0.629 115.316 114.554 0.221 0.000 3.026 316 T HA 0.066 4.416 4.350 0.000 0.000 0.245 316 T C 0.574 175.319 174.700 0.074 0.000 1.004 316 T CA 0.321 62.487 62.100 0.109 0.000 1.069 316 T CB -0.085 68.826 68.868 0.071 0.000 1.005 316 T HN 0.330 nan 8.240 nan 0.000 0.472 317 N N 0.656 119.399 118.700 0.071 0.000 2.408 317 N HA 0.312 5.052 4.740 0.000 0.000 0.260 317 N C 0.414 175.892 175.510 -0.053 0.000 1.242 317 N CA -0.061 52.987 53.050 -0.003 0.000 0.959 317 N CB 1.960 40.431 38.487 -0.025 0.000 1.201 317 N HN 0.063 nan 8.380 nan 0.000 0.511 318 V N 0.523 120.380 119.914 -0.094 0.000 3.612 318 V HA -0.035 4.085 4.120 0.000 0.000 0.268 318 V C 1.620 177.596 176.094 -0.197 0.000 1.365 318 V CA 0.214 62.433 62.300 -0.136 0.000 1.044 318 V CB -0.339 31.432 31.823 -0.087 0.000 0.820 318 V HN 0.660 nan 8.190 nan 0.000 0.444 319 N N 1.152 119.746 118.700 -0.177 0.000 2.171 319 N HA -0.151 4.589 4.740 0.000 0.000 0.184 319 N C 1.776 177.105 175.510 -0.301 0.000 1.021 319 N CA 1.800 54.735 53.050 -0.192 0.000 0.854 319 N CB -0.477 37.929 38.487 -0.135 0.000 0.994 319 N HN 0.404 nan 8.380 nan 0.000 0.426 320 I N 1.441 121.795 120.570 -0.360 0.000 2.194 320 I HA -0.181 3.990 4.170 0.000 0.000 0.246 320 I C 2.385 177.932 176.117 -0.951 0.000 1.093 320 I CA 0.774 61.730 61.300 -0.573 0.000 1.355 320 I CB -1.026 36.680 38.000 -0.490 0.000 1.046 320 I HN -0.015 nan 8.210 nan 0.000 0.413 321 V N 0.346 119.733 119.914 -0.878 0.000 2.379 321 V HA -0.226 3.894 4.120 0.000 0.000 0.245 321 V C 2.577 178.368 176.094 -0.504 0.000 1.044 321 V CA 1.201 62.968 62.300 -0.887 0.000 1.036 321 V CB -0.471 30.919 31.823 -0.722 0.000 0.664 321 V HN 0.302 nan 8.190 nan 0.000 0.453 322 M N -0.193 119.192 119.600 -0.358 0.000 2.358 322 M HA -0.149 4.332 4.480 0.000 0.000 0.264 322 M C 1.874 178.060 176.300 -0.190 0.000 1.064 322 M CA 1.279 56.449 55.300 -0.216 0.000 1.093 322 M CB -1.738 30.763 32.600 -0.164 0.000 1.401 322 M HN 0.483 nan 8.290 nan 0.000 0.440 323 N N -0.446 118.088 118.700 -0.278 0.000 2.142 323 N HA -0.168 4.572 4.740 0.000 0.000 0.186 323 N C 1.509 177.002 175.510 -0.029 0.000 1.023 323 N CA 0.959 53.896 53.050 -0.188 0.000 0.852 323 N CB 0.052 38.373 38.487 -0.278 0.000 0.998 323 N HN 0.232 nan 8.380 nan 0.000 0.424 324 Y N 1.129 121.335 120.300 -0.157 0.000 2.293 324 Y HA -0.017 4.533 4.550 0.001 0.000 0.291 324 Y C 1.908 177.750 175.900 -0.097 0.000 1.137 324 Y CA 0.401 58.425 58.100 -0.125 0.000 1.202 324 Y CB -0.435 37.935 38.460 -0.150 0.000 0.990 324 Y HN 0.185 nan 8.280 nan 0.000 0.537 325 I N -0.738 119.858 120.570 0.044 0.000 3.914 325 I HA 0.243 4.414 4.170 0.000 0.000 0.333 325 I C 1.597 177.706 176.117 -0.013 0.000 1.449 325 I CA -0.131 61.173 61.300 0.008 0.000 1.135 325 I CB -0.138 37.851 38.000 -0.017 0.000 1.073 325 I HN -0.031 nan 8.210 nan 0.000 0.401 326 R N 1.903 122.393 120.500 -0.017 0.000 2.293 326 R HA -0.084 4.256 4.340 0.000 0.000 0.219 326 R C 0.563 176.854 176.300 -0.015 0.000 1.091 326 R CA 1.679 57.763 56.100 -0.026 0.000 1.004 326 R CB -0.875 29.406 30.300 -0.031 0.000 0.865 326 R HN 0.642 nan 8.270 nan 0.000 0.469 327 N N -0.061 118.636 118.700 -0.005 0.000 2.234 327 N HA 0.158 4.898 4.740 0.000 0.000 0.227 327 N C -0.272 175.237 175.510 -0.001 0.000 1.151 327 N CA -0.411 52.637 53.050 -0.003 0.000 0.865 327 N CB 0.416 38.904 38.487 0.001 0.000 1.066 327 N HN 0.063 nan 8.380 nan 0.000 0.515 328 L N -0.011 121.211 121.223 -0.002 0.000 2.456 328 L HA 0.223 4.563 4.340 0.000 0.000 0.257 328 L C 0.774 177.643 176.870 -0.002 0.000 1.162 328 L CA -0.478 54.362 54.840 0.000 0.000 0.808 328 L CB 0.685 42.745 42.059 0.000 0.000 1.136 328 L HN 0.167 nan 8.230 nan 0.000 0.466 329 D N -0.248 120.152 120.400 0.000 0.000 2.312 329 D HA -0.098 4.542 4.640 0.000 0.000 0.211 329 D C 1.888 178.186 176.300 -0.004 0.000 0.964 329 D CA 1.234 55.233 54.000 -0.001 0.000 0.877 329 D CB 0.338 41.139 40.800 0.001 0.000 0.924 329 D HN 0.631 nan 8.370 nan 0.000 0.515 330 S N 0.516 116.214 115.700 -0.004 0.000 2.414 330 S HA -0.053 4.417 4.470 0.000 0.000 0.227 330 S C 1.251 175.844 174.600 -0.011 0.000 1.022 330 S CA 0.461 58.657 58.200 -0.007 0.000 0.958 330 S CB 0.082 63.279 63.200 -0.006 0.000 0.797 330 S HN 0.087 nan 8.310 nan 0.000 0.493 331 E N 2.327 122.519 120.200 -0.014 0.000 2.336 331 E HA 0.133 4.483 4.350 0.000 0.000 0.214 331 E C 0.938 177.528 176.600 -0.017 0.000 1.144 331 E CA 0.341 56.729 56.400 -0.019 0.000 1.294 331 E CB -0.059 29.625 29.700 -0.025 0.000 1.263 331 E HN 0.803 nan 8.360 nan 0.000 0.439 332 T N -2.354 112.192 114.554 -0.013 0.000 3.043 332 T HA 0.253 4.603 4.350 0.000 0.000 0.263 332 T C 1.052 175.744 174.700 -0.013 0.000 1.094 332 T CA 0.466 62.559 62.100 -0.012 0.000 1.127 332 T CB 0.327 69.190 68.868 -0.009 0.000 0.905 332 T HN 0.308 nan 8.240 nan 0.000 0.490 333 G N -0.221 108.570 108.800 -0.014 0.000 2.440 333 G HA2 0.359 4.319 3.960 0.000 0.000 0.684 333 G HA3 0.359 4.319 3.960 0.000 0.000 0.684 333 G C 0.487 175.380 174.900 -0.012 0.000 1.309 333 G CA -0.383 44.708 45.100 -0.014 0.000 0.931 333 G HN 0.662 nan 8.290 nan 0.000 0.612 334 A N -0.057 122.756 122.820 -0.012 0.000 1.898 334 A HA 0.221 4.541 4.320 0.000 0.000 0.214 334 A C 2.581 180.160 177.584 -0.009 0.000 1.183 334 A CA 2.499 54.530 52.037 -0.011 0.000 0.622 334 A CB -0.369 18.625 19.000 -0.011 0.000 0.824 334 A HN 0.784 nan 8.150 nan 0.000 0.444 335 M N -0.086 119.509 119.600 -0.009 0.000 2.108 335 M HA -0.125 4.356 4.480 0.000 0.000 0.261 335 M C 2.206 178.501 176.300 -0.007 0.000 1.066 335 M CA 1.308 56.603 55.300 -0.008 0.000 1.107 335 M CB -1.409 31.186 32.600 -0.008 0.000 1.356 335 M HN 0.244 nan 8.290 nan 0.000 0.406 336 V N -0.225 119.685 119.914 -0.007 0.000 2.233 336 V HA -0.301 3.819 4.120 0.000 0.000 0.247 336 V C 2.534 178.625 176.094 -0.006 0.000 1.050 336 V CA 2.146 64.442 62.300 -0.006 0.000 1.010 336 V CB -0.826 30.993 31.823 -0.007 0.000 0.637 336 V HN 0.445 nan 8.190 nan 0.000 0.444 337 R N -0.632 119.865 120.500 -0.006 0.000 2.113 337 R HA -0.246 4.095 4.340 0.000 0.000 0.244 337 R C 2.262 178.559 176.300 -0.005 0.000 1.142 337 R CA 2.035 58.132 56.100 -0.005 0.000 0.953 337 R CB -0.446 29.851 30.300 -0.006 0.000 0.860 337 R HN 0.377 nan 8.270 nan 0.000 0.438 338 L N 0.625 121.845 121.223 -0.005 0.000 2.042 338 L HA -0.172 4.168 4.340 0.000 0.000 0.210 338 L C 2.199 179.066 176.870 -0.004 0.000 1.076 338 L CA 1.571 56.408 54.840 -0.005 0.000 0.749 338 L CB -0.310 41.746 42.059 -0.006 0.000 0.893 338 L HN 0.267 nan 8.230 nan 0.000 0.432 339 L N -1.222 119.998 121.223 -0.004 0.000 2.217 339 L HA -0.158 4.182 4.340 0.000 0.000 0.211 339 L C 2.075 178.944 176.870 -0.003 0.000 1.107 339 L CA 1.052 55.890 54.840 -0.004 0.000 0.783 339 L CB -0.354 41.703 42.059 -0.004 0.000 0.919 339 L HN 0.387 nan 8.230 nan 0.000 0.442 340 E N -1.202 118.996 120.200 -0.003 0.000 2.415 340 E HA 0.023 4.373 4.350 0.000 0.000 0.197 340 E C -0.328 176.270 176.600 -0.002 0.000 1.007 340 E CA -0.173 56.226 56.400 -0.002 0.000 0.890 340 E CB 0.307 30.006 29.700 -0.002 0.000 0.891 340 E HN 0.329 nan 8.360 nan 0.000 0.496 341 D N 0.000 120.398 120.400 -0.003 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683