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 2j5c_1_B DATA FIRST_RESID 87 DATA SEQUENCE RAAGMIDQVK MMLQEEVDSI RRLELIDDLR RLGISCHFER EIVEILNSKY DATA SEQUENCE YTNNEIDERD LYSTALRFRL LRQYDFSVSQ EVFDCFKNAK GTDFKPSLVD DATA SEQUENCE DTRGLLQLYE ASFLSAQGEE TLRLARDFAT KFLQKRVLVX XDINLLSSIE DATA SEQUENCE RALELPTHWR VQMPNARSFI DAYKRRPDMN PTVLELAKLD FNMVQAQFQQ DATA SEQUENCE ELKEASRWWN STGLVHELPF VRDRIVECYY WTTGVVERRQ HGYERIMLTK DATA SEQUENCE INALVTTIDD VFDIYGTLEE LQLFTTAIQR WDIESMKQLP PYMQICYLAL DATA SEQUENCE FNFVNEMAYD TLRDKGFDST PYLRKVWVGL IESYLIEAKW YYKGHKPSLE DATA SEQUENCE EYMKNSWISI GGIPILSHLF FRLTDSIEEE AAESMHKYHD IVRASCTILR DATA SEQUENCE LADDMGXXXX XXXXXXVPKS VQCYMNEKNA SEEEAREHVR SLIDQTWKMM DATA SEQUENCE NKEMMTSSFS KYFVEVSANL ARMAQWIYQH ESDGFXXQHS LVNKMLRDLL DATA SEQUENCE FHRYE 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 87 R HA 0.000 nan 4.340 nan 0.000 0.208 87 R C 0.000 176.300 176.300 -0.001 0.000 0.893 87 R CA 0.000 56.104 56.100 0.007 0.000 0.921 87 R CB 0.000 30.307 30.300 0.012 0.000 0.687 88 A N 1.667 124.483 122.820 -0.007 0.000 1.881 88 A HA -0.198 4.127 4.320 0.008 0.000 0.219 88 A C 2.194 179.747 177.584 -0.052 0.000 1.215 88 A CA 2.922 54.941 52.037 -0.030 0.000 0.648 88 A CB -0.991 17.992 19.000 -0.029 0.000 0.832 88 A HN 0.531 nan 8.150 nan 0.000 0.455 89 A N -1.254 121.543 122.820 -0.038 0.000 2.066 89 A HA 0.269 4.594 4.320 0.008 0.000 0.218 89 A C 2.298 179.868 177.584 -0.023 0.000 1.157 89 A CA 1.624 53.635 52.037 -0.043 0.000 0.670 89 A CB -1.046 17.939 19.000 -0.024 0.000 0.804 89 A HN 0.780 nan 8.150 nan 0.000 0.453 90 G N -0.783 108.012 108.800 -0.008 0.000 2.403 90 G HA2 -0.129 3.836 3.960 0.008 0.000 0.216 90 G HA3 -0.129 3.836 3.960 0.008 0.000 0.216 90 G C 1.569 176.477 174.900 0.014 0.000 1.154 90 G CA 0.876 45.980 45.100 0.006 0.000 0.784 90 G HN 0.412 nan 8.290 nan 0.000 0.538 91 M N 0.068 119.672 119.600 0.007 0.000 2.213 91 M HA 0.043 4.528 4.480 0.008 0.000 0.263 91 M C 2.495 178.826 176.300 0.051 0.000 1.062 91 M CA 1.083 56.396 55.300 0.021 0.000 1.105 91 M CB -0.360 32.246 32.600 0.010 0.000 1.385 91 M HN 0.225 nan 8.290 nan 0.000 0.417 92 I N -0.026 120.555 120.570 0.019 0.000 2.193 92 I HA -0.289 3.885 4.170 0.008 0.000 0.240 92 I C 2.008 178.235 176.117 0.183 0.000 1.084 92 I CA 1.158 62.508 61.300 0.083 0.000 1.365 92 I CB -0.595 37.312 38.000 -0.155 0.000 1.064 92 I HN 0.248 nan 8.210 nan 0.000 0.410 93 D N 0.605 121.055 120.400 0.083 0.000 2.116 93 D HA -0.252 4.393 4.640 0.008 0.000 0.193 93 D C 2.101 178.450 176.300 0.081 0.000 0.998 93 D CA 1.428 55.478 54.000 0.085 0.000 0.836 93 D CB -0.287 40.540 40.800 0.045 0.000 0.951 93 D HN 0.378 nan 8.370 nan 0.000 0.449 94 Q N 0.152 119.987 119.800 0.059 0.000 2.029 94 Q HA -0.170 4.175 4.340 0.008 0.000 0.209 94 Q C 2.363 178.375 176.000 0.020 0.000 0.999 94 Q CA 1.616 57.441 55.803 0.037 0.000 0.857 94 Q CB -0.044 28.712 28.738 0.031 0.000 0.926 94 Q HN 0.124 nan 8.270 nan 0.000 0.415 95 V N 0.467 120.395 119.914 0.022 0.000 2.515 95 V HA -0.247 3.877 4.120 0.008 0.000 0.250 95 V C 2.034 178.025 176.094 -0.172 0.000 1.058 95 V CA 1.742 63.974 62.300 -0.113 0.000 1.064 95 V CB -0.427 31.279 31.823 -0.196 0.000 0.675 95 V HN 0.286 nan 8.190 nan 0.000 0.461 96 K N -0.435 119.992 120.400 0.045 0.000 2.057 96 K HA -0.123 4.202 4.320 0.008 0.000 0.207 96 K C 2.166 178.777 176.600 0.019 0.000 1.049 96 K CA 1.695 58.033 56.287 0.084 0.000 0.931 96 K CB -0.210 32.408 32.500 0.197 0.000 0.714 96 K HN 0.370 nan 8.250 nan 0.000 0.440 97 M N -0.255 119.358 119.600 0.022 0.000 2.319 97 M HA -0.097 4.388 4.480 0.008 0.000 0.265 97 M C 2.031 178.327 176.300 -0.008 0.000 1.068 97 M CA 1.202 56.509 55.300 0.012 0.000 1.118 97 M CB -0.064 32.547 32.600 0.018 0.000 1.395 97 M HN 0.191 nan 8.290 nan 0.000 0.435 98 M N 0.025 119.609 119.600 -0.028 0.000 2.106 98 M HA -0.271 4.213 4.480 0.008 0.000 0.259 98 M C 2.051 178.327 176.300 -0.040 0.000 1.068 98 M CA 1.755 57.033 55.300 -0.036 0.000 1.100 98 M CB -0.514 32.051 32.600 -0.059 0.000 1.351 98 M HN 0.299 nan 8.290 nan 0.000 0.404 99 L N -0.483 120.700 121.223 -0.067 0.000 2.056 99 L HA -0.219 4.125 4.340 0.008 0.000 0.207 99 L C 2.732 179.596 176.870 -0.010 0.000 1.078 99 L CA 1.031 55.840 54.840 -0.052 0.000 0.749 99 L CB -0.509 41.502 42.059 -0.080 0.000 0.901 99 L HN 0.348 nan 8.230 nan 0.000 0.433 100 Q N -0.309 119.489 119.800 -0.002 0.000 2.230 100 Q HA -0.155 4.190 4.340 0.008 0.000 0.202 100 Q C 1.664 177.668 176.000 0.007 0.000 0.963 100 Q CA 1.150 56.958 55.803 0.009 0.000 0.866 100 Q CB 0.053 28.800 28.738 0.015 0.000 0.931 100 Q HN 0.601 nan 8.270 nan 0.000 0.452 101 E N 0.472 120.675 120.200 0.004 0.000 2.431 101 E HA -0.012 4.343 4.350 0.008 0.000 0.200 101 E C -0.052 176.553 176.600 0.008 0.000 0.995 101 E CA -0.230 56.173 56.400 0.006 0.000 0.915 101 E CB 0.403 30.106 29.700 0.005 0.000 0.930 101 E HN 0.087 nan 8.360 nan 0.000 0.496 102 E N 1.039 121.245 120.200 0.011 0.000 2.493 102 E HA -0.072 4.282 4.350 0.008 0.000 0.255 102 E C 0.649 177.262 176.600 0.023 0.000 0.999 102 E CA 0.041 56.454 56.400 0.021 0.000 0.934 102 E CB 0.961 30.678 29.700 0.029 0.000 0.940 102 E HN 0.063 nan 8.360 nan 0.000 0.473 103 V N 0.959 120.885 119.914 0.020 0.000 3.643 103 V HA 0.207 4.332 4.120 0.008 0.000 0.280 103 V C 0.558 176.667 176.094 0.025 0.000 1.351 103 V CA 0.095 62.404 62.300 0.014 0.000 1.073 103 V CB 0.251 32.077 31.823 0.006 0.000 0.863 103 V HN 0.531 nan 8.190 nan 0.000 0.436 104 D N 2.162 122.586 120.400 0.040 0.000 2.344 104 D HA 0.157 4.802 4.640 0.008 0.000 0.253 104 D C 1.576 177.930 176.300 0.091 0.000 1.255 104 D CA 0.961 54.995 54.000 0.057 0.000 0.894 104 D CB 1.645 42.479 40.800 0.057 0.000 1.067 104 D HN 0.492 nan 8.370 nan 0.000 0.492 105 S N 3.636 119.398 115.700 0.103 0.000 2.419 105 S HA -0.166 4.308 4.470 0.008 0.000 0.233 105 S C 2.072 176.816 174.600 0.239 0.000 1.016 105 S CA 0.469 58.786 58.200 0.195 0.000 0.974 105 S CB -0.244 63.043 63.200 0.146 0.000 0.786 105 S HN 0.626 nan 8.310 nan 0.000 0.492 106 I N 1.416 122.086 120.570 0.168 0.000 2.233 106 I HA -0.076 4.098 4.170 0.008 0.000 0.243 106 I C 3.009 179.207 176.117 0.134 0.000 1.093 106 I CA 1.281 62.677 61.300 0.159 0.000 1.380 106 I CB -0.345 37.772 38.000 0.194 0.000 1.067 106 I HN 0.272 nan 8.210 nan 0.000 0.413 107 R N 1.232 121.805 120.500 0.122 0.000 2.091 107 R HA -0.206 4.138 4.340 0.008 0.000 0.238 107 R C 2.513 178.859 176.300 0.077 0.000 1.136 107 R CA 1.512 57.672 56.100 0.100 0.000 0.959 107 R CB -0.248 30.099 30.300 0.079 0.000 0.856 107 R HN 0.176 nan 8.270 nan 0.000 0.437 108 R N 0.286 120.837 120.500 0.085 0.000 2.103 108 R HA -0.154 4.190 4.340 0.008 0.000 0.242 108 R C 2.236 178.537 176.300 0.001 0.000 1.142 108 R CA 1.824 57.965 56.100 0.069 0.000 0.960 108 R CB -0.298 30.095 30.300 0.155 0.000 0.858 108 R HN 0.309 nan 8.270 nan 0.000 0.439 109 L N 0.226 121.422 121.223 -0.046 0.000 2.056 109 L HA -0.151 4.193 4.340 0.008 0.000 0.207 109 L C 2.280 179.112 176.870 -0.063 0.000 1.078 109 L CA 1.420 56.157 54.840 -0.172 0.000 0.749 109 L CB -0.398 41.502 42.059 -0.265 0.000 0.901 109 L HN 0.289 nan 8.230 nan 0.000 0.433 110 E N 0.009 120.218 120.200 0.015 0.000 2.085 110 E HA -0.281 4.074 4.350 0.008 0.000 0.194 110 E C 2.080 178.729 176.600 0.082 0.000 0.994 110 E CA 1.259 57.707 56.400 0.080 0.000 0.801 110 E CB -0.193 29.593 29.700 0.143 0.000 0.743 110 E HN 0.261 nan 8.360 nan 0.000 0.453 111 L N 1.204 122.459 121.223 0.054 0.000 2.056 111 L HA -0.136 4.209 4.340 0.008 0.000 0.207 111 L C 2.077 178.938 176.870 -0.015 0.000 1.078 111 L CA 1.449 56.307 54.840 0.031 0.000 0.749 111 L CB -0.285 41.775 42.059 0.002 0.000 0.901 111 L HN 0.102 nan 8.230 nan 0.000 0.433 112 I N -0.095 120.452 120.570 -0.038 0.000 2.151 112 I HA -0.341 3.833 4.170 0.008 0.000 0.243 112 I C 2.220 178.338 176.117 0.002 0.000 1.080 112 I CA 1.904 63.176 61.300 -0.047 0.000 1.339 112 I CB -0.474 37.463 38.000 -0.105 0.000 1.039 112 I HN 0.400 nan 8.210 nan 0.000 0.409 113 D N 0.744 121.149 120.400 0.008 0.000 2.117 113 D HA -0.193 4.452 4.640 0.008 0.000 0.198 113 D C 1.760 178.047 176.300 -0.023 0.000 0.982 113 D CA 1.288 55.298 54.000 0.016 0.000 0.828 113 D CB -0.026 40.794 40.800 0.032 0.000 0.967 113 D HN 0.197 nan 8.370 nan 0.000 0.464 114 D N -0.194 120.232 120.400 0.043 0.000 2.117 114 D HA -0.113 4.531 4.640 0.008 0.000 0.197 114 D C 2.288 178.541 176.300 -0.077 0.000 0.987 114 D CA 0.462 54.504 54.000 0.070 0.000 0.829 114 D CB -0.266 40.641 40.800 0.179 0.000 0.961 114 D HN 0.308 nan 8.370 nan 0.000 0.460 115 L N 0.332 121.524 121.223 -0.052 0.000 2.012 115 L HA -0.201 4.144 4.340 0.008 0.000 0.210 115 L C 2.584 179.447 176.870 -0.010 0.000 1.073 115 L CA 1.068 55.896 54.840 -0.021 0.000 0.748 115 L CB -0.326 41.740 42.059 0.011 0.000 0.891 115 L HN -0.000 nan 8.230 nan 0.000 0.431 116 R N 0.615 121.101 120.500 -0.024 0.000 2.073 116 R HA -0.131 4.213 4.340 0.008 0.000 0.234 116 R C 2.336 178.533 176.300 -0.172 0.000 1.134 116 R CA 1.528 57.601 56.100 -0.044 0.000 0.952 116 R CB -0.261 30.030 30.300 -0.014 0.000 0.850 116 R HN 0.192 nan 8.270 nan 0.000 0.433 117 R N 0.076 120.353 120.500 -0.372 0.000 2.148 117 R HA 0.007 4.351 4.340 0.008 0.000 0.223 117 R C 2.185 178.180 176.300 -0.508 0.000 1.088 117 R CA 1.147 56.839 56.100 -0.679 0.000 0.985 117 R CB -0.288 29.080 30.300 -1.552 0.000 0.880 117 R HN 0.300 nan 8.270 nan 0.000 0.451 118 L N -0.324 120.735 121.223 -0.273 0.000 2.376 118 L HA 0.010 4.355 4.340 0.008 0.000 0.219 118 L C 1.305 178.186 176.870 0.020 0.000 1.133 118 L CA 0.897 55.740 54.840 0.004 0.000 0.816 118 L CB -0.113 41.924 42.059 -0.036 0.000 0.933 118 L HN 0.483 nan 8.230 nan 0.000 0.449 119 G N 0.716 109.503 108.800 -0.021 0.000 2.157 119 G HA2 -0.279 3.686 3.960 0.008 0.000 0.239 119 G HA3 -0.279 3.686 3.960 0.008 0.000 0.239 119 G C 0.686 175.603 174.900 0.030 0.000 0.982 119 G CA 0.279 45.382 45.100 0.005 0.000 0.650 119 G HN 0.498 nan 8.290 nan 0.000 0.527 120 I N -0.805 119.816 120.570 0.086 0.000 3.927 120 I HA 0.393 4.568 4.170 0.008 0.000 0.332 120 I C 1.853 178.135 176.117 0.276 0.000 1.485 120 I CA 0.620 62.035 61.300 0.193 0.000 1.131 120 I CB 0.364 38.545 38.000 0.302 0.000 1.092 120 I HN 0.150 nan 8.210 nan 0.000 0.410 121 S N 1.011 116.824 115.700 0.188 0.000 2.447 121 S HA -0.187 4.288 4.470 0.008 0.000 0.233 121 S C 2.123 176.826 174.600 0.173 0.000 1.006 121 S CA 0.845 59.208 58.200 0.272 0.000 0.957 121 S CB -1.137 62.175 63.200 0.186 0.000 0.773 121 S HN 0.814 nan 8.310 nan 0.000 0.507 122 C N 1.266 120.554 119.300 -0.020 0.000 2.413 122 C HA -0.086 4.379 4.460 0.008 0.000 0.277 122 C C 2.538 177.387 174.990 -0.235 0.000 1.265 122 C CA 0.857 59.792 59.018 -0.138 0.000 1.752 122 C CB -2.068 25.516 27.740 -0.260 0.000 1.998 122 C HN 0.578 nan 8.230 nan 0.000 0.489 123 H N 0.325 119.162 119.070 -0.389 0.000 2.489 123 H HA -0.039 4.522 4.556 0.008 0.000 0.295 123 H C 0.890 175.739 175.328 -0.798 0.000 1.082 123 H CA 1.752 57.327 56.048 -0.788 0.000 1.295 123 H CB -0.232 28.678 29.762 -1.420 0.000 1.380 123 H HN 0.710 nan 8.280 nan 0.000 0.548 124 F N -0.932 119.094 119.950 0.127 0.000 2.775 124 F HA 0.195 4.726 4.527 0.008 0.000 0.313 124 F C 1.767 177.605 175.800 0.065 0.000 1.121 124 F CA -0.483 57.568 58.000 0.084 0.000 1.206 124 F CB 0.237 39.279 39.000 0.070 0.000 1.052 124 F HN -0.022 nan 8.300 nan 0.000 0.524 125 E N 1.713 122.023 120.200 0.183 0.000 2.049 125 E HA -0.291 4.064 4.350 0.008 0.000 0.198 125 E C 2.734 179.416 176.600 0.138 0.000 1.007 125 E CA 2.471 58.975 56.400 0.174 0.000 0.809 125 E CB 0.158 29.938 29.700 0.133 0.000 0.749 125 E HN 0.407 nan 8.360 nan 0.000 0.450 126 R N 0.762 121.326 120.500 0.107 0.000 2.081 126 R HA -0.169 4.176 4.340 0.008 0.000 0.235 126 R C 2.001 178.351 176.300 0.083 0.000 1.131 126 R CA 1.952 58.104 56.100 0.086 0.000 0.960 126 R CB -1.379 28.962 30.300 0.068 0.000 0.856 126 R HN 0.275 nan 8.270 nan 0.000 0.436 127 E N 0.541 120.804 120.200 0.104 0.000 2.051 127 E HA -0.062 4.292 4.350 0.008 0.000 0.192 127 E C 2.001 178.631 176.600 0.050 0.000 0.991 127 E CA 1.446 57.900 56.400 0.090 0.000 0.799 127 E CB -0.229 29.550 29.700 0.132 0.000 0.748 127 E HN 0.635 nan 8.360 nan 0.000 0.449 128 I N 0.015 120.608 120.570 0.037 0.000 2.163 128 I HA -0.282 3.893 4.170 0.008 0.000 0.243 128 I C 2.094 178.129 176.117 -0.137 0.000 1.085 128 I CA 0.898 62.150 61.300 -0.079 0.000 1.347 128 I CB -0.315 37.602 38.000 -0.140 0.000 1.044 128 I HN 0.020 nan 8.210 nan 0.000 0.408 129 V N 0.740 120.614 119.914 -0.067 0.000 2.332 129 V HA -0.287 3.837 4.120 0.008 0.000 0.248 129 V C 2.528 178.687 176.094 0.108 0.000 1.055 129 V CA 2.186 64.512 62.300 0.043 0.000 1.038 129 V CB -0.693 31.205 31.823 0.125 0.000 0.651 129 V HN 0.441 nan 8.190 nan 0.000 0.450 130 E N 0.597 120.842 120.200 0.076 0.000 2.077 130 E HA -0.181 4.174 4.350 0.008 0.000 0.193 130 E C 1.941 178.574 176.600 0.054 0.000 0.989 130 E CA 1.546 57.992 56.400 0.077 0.000 0.800 130 E CB -0.400 29.337 29.700 0.061 0.000 0.746 130 E HN 0.601 nan 8.360 nan 0.000 0.452 131 I N 0.095 120.687 120.570 0.035 0.000 2.179 131 I HA -0.265 3.910 4.170 0.008 0.000 0.242 131 I C 2.351 178.528 176.117 0.100 0.000 1.088 131 I CA 0.892 62.226 61.300 0.056 0.000 1.357 131 I CB -0.255 37.784 38.000 0.065 0.000 1.051 131 I HN 0.155 nan 8.210 nan 0.000 0.409 132 L N 0.410 121.639 121.223 0.010 0.000 2.046 132 L HA -0.243 4.101 4.340 0.008 0.000 0.208 132 L C 2.343 179.079 176.870 -0.222 0.000 1.077 132 L CA 1.667 56.447 54.840 -0.100 0.000 0.747 132 L CB -0.701 41.136 42.059 -0.370 0.000 0.896 132 L HN 0.350 nan 8.230 nan 0.000 0.432 133 N N -0.173 118.441 118.700 -0.143 0.000 2.106 133 N HA -0.190 4.555 4.740 0.008 0.000 0.188 133 N C 1.937 177.495 175.510 0.080 0.000 1.029 133 N CA 1.761 54.825 53.050 0.023 0.000 0.848 133 N CB 0.020 38.654 38.487 0.245 0.000 1.007 133 N HN 0.292 nan 8.380 nan 0.000 0.423 134 S N -1.499 114.222 115.700 0.035 0.000 2.478 134 S HA 0.154 4.628 4.470 0.008 0.000 0.222 134 S C 1.424 175.971 174.600 -0.089 0.000 1.008 134 S CA 0.350 58.546 58.200 -0.006 0.000 0.928 134 S CB 0.075 63.275 63.200 -0.000 0.000 0.781 134 S HN 0.282 nan 8.310 nan 0.000 0.518 135 K N -1.046 119.262 120.400 -0.153 0.000 2.380 135 K HA 0.335 4.660 4.320 0.008 0.000 0.198 135 K C 0.349 176.521 176.600 -0.713 0.000 1.070 135 K CA 0.146 56.181 56.287 -0.419 0.000 1.040 135 K CB 0.408 32.606 32.500 -0.503 0.000 0.903 135 K HN 0.392 nan 8.250 nan 0.000 0.549 136 Y N -2.414 117.833 120.300 -0.089 0.000 2.784 136 Y HA 0.031 4.586 4.550 0.008 0.000 0.267 136 Y C 1.817 177.666 175.900 -0.085 0.000 1.117 136 Y CA -0.349 57.697 58.100 -0.090 0.000 1.231 136 Y CB -0.225 38.166 38.460 -0.115 0.000 1.441 136 Y HN -0.064 nan 8.280 nan 0.000 0.469 137 Y N 0.316 120.534 120.300 -0.137 0.000 2.200 137 Y HA -0.149 4.405 4.550 0.007 0.000 0.290 137 Y C 2.342 178.191 175.900 -0.085 0.000 1.137 137 Y CA 2.235 60.215 58.100 -0.200 0.000 1.163 137 Y CB -0.290 37.889 38.460 -0.468 0.000 0.988 137 Y HN 0.123 nan 8.280 nan 0.000 0.518 138 T N -1.024 113.419 114.554 -0.185 0.000 3.056 138 T HA 0.128 4.483 4.350 0.008 0.000 0.243 138 T C 0.604 175.207 174.700 -0.161 0.000 0.995 138 T CA 0.195 62.144 62.100 -0.252 0.000 1.091 138 T CB -0.089 68.686 68.868 -0.155 0.000 0.990 138 T HN 0.145 nan 8.240 nan 0.000 0.464 139 N N 3.257 121.878 118.700 -0.132 0.000 2.671 139 N HA 0.205 4.950 4.740 0.008 0.000 0.303 139 N C -0.507 174.909 175.510 -0.156 0.000 1.351 139 N CA -0.149 52.824 53.050 -0.128 0.000 0.991 139 N CB -0.129 38.289 38.487 -0.114 0.000 1.307 139 N HN 0.309 nan 8.380 nan 0.000 0.512 140 N N 1.430 120.048 118.700 -0.137 0.000 2.219 140 N HA -0.130 4.615 4.740 0.008 0.000 0.263 140 N C 0.624 176.057 175.510 -0.130 0.000 1.269 140 N CA 0.914 53.891 53.050 -0.122 0.000 0.831 140 N CB 0.590 39.048 38.487 -0.048 0.000 1.059 140 N HN 0.313 nan 8.380 nan 0.000 0.475 141 E N 2.185 122.275 120.200 -0.183 0.000 2.526 141 E HA 0.148 4.503 4.350 0.008 0.000 0.208 141 E C -0.075 176.517 176.600 -0.014 0.000 0.997 141 E CA -0.352 55.972 56.400 -0.128 0.000 0.961 141 E CB 0.560 30.127 29.700 -0.222 0.000 1.030 141 E HN 0.487 nan 8.360 nan 0.000 0.483 142 I N 2.380 122.982 120.570 0.053 0.000 2.529 142 I HA 0.011 4.185 4.170 0.008 0.000 0.284 142 I C 0.572 176.735 176.117 0.078 0.000 1.082 142 I CA -0.409 60.957 61.300 0.111 0.000 1.406 142 I CB 0.375 38.476 38.000 0.168 0.000 1.405 142 I HN -0.039 nan 8.210 nan 0.000 0.548 143 D N 6.128 126.581 120.400 0.087 0.000 2.402 143 D HA -0.065 4.580 4.640 0.008 0.000 0.268 143 D C 1.148 177.515 176.300 0.112 0.000 1.294 143 D CA 0.439 54.490 54.000 0.085 0.000 0.945 143 D CB 0.481 41.338 40.800 0.096 0.000 1.112 143 D HN 0.474 nan 8.370 nan 0.000 0.517 144 E N 2.666 122.913 120.200 0.077 0.000 2.401 144 E HA -0.190 4.165 4.350 0.008 0.000 0.199 144 E C 1.872 178.535 176.600 0.105 0.000 1.023 144 E CA 0.704 57.155 56.400 0.084 0.000 0.859 144 E CB 0.145 29.854 29.700 0.016 0.000 0.780 144 E HN 0.492 nan 8.360 nan 0.000 0.523 145 R N 1.352 121.903 120.500 0.084 0.000 2.317 145 R HA 0.036 4.381 4.340 0.008 0.000 0.208 145 R C 0.271 176.747 176.300 0.294 0.000 0.914 145 R CA 0.659 56.782 56.100 0.038 0.000 1.060 145 R CB -0.381 29.917 30.300 -0.002 0.000 1.015 145 R HN 0.021 nan 8.270 nan 0.000 0.498 146 D N -0.812 119.803 120.400 0.358 0.000 2.232 146 D HA 0.244 4.888 4.640 0.008 0.000 0.242 146 D C 1.047 177.560 176.300 0.355 0.000 1.093 146 D CA -0.565 53.647 54.000 0.353 0.000 0.845 146 D CB 1.474 42.413 40.800 0.233 0.000 1.124 146 D HN -0.030 nan 8.370 nan 0.000 0.467 147 L N 5.610 126.948 121.223 0.191 0.000 2.023 147 L HA -0.032 4.313 4.340 0.008 0.000 0.205 147 L C 1.652 178.513 176.870 -0.015 0.000 1.073 147 L CA 1.584 56.280 54.840 -0.240 0.000 0.745 147 L CB -0.996 40.912 42.059 -0.251 0.000 0.900 147 L HN 0.687 nan 8.230 nan 0.000 0.435 148 Y N 0.300 120.590 120.300 -0.016 0.000 2.040 148 Y HA -0.359 4.195 4.550 0.008 0.000 0.275 148 Y C 2.701 178.634 175.900 0.054 0.000 1.171 148 Y CA 2.215 60.327 58.100 0.021 0.000 1.123 148 Y CB -0.841 37.641 38.460 0.036 0.000 0.963 148 Y HN 0.305 nan 8.280 nan 0.000 0.493 149 S N -0.815 114.932 115.700 0.079 0.000 2.356 149 S HA -0.201 4.273 4.470 0.008 0.000 0.223 149 S C 1.957 176.561 174.600 0.008 0.000 1.032 149 S CA 1.748 59.950 58.200 0.005 0.000 1.005 149 S CB -0.770 62.515 63.200 0.142 0.000 0.867 149 S HN 0.599 nan 8.310 nan 0.000 0.449 150 T N 2.498 117.101 114.554 0.081 0.000 2.684 150 T HA -0.093 4.262 4.350 0.008 0.000 0.267 150 T C 2.151 176.908 174.700 0.095 0.000 1.036 150 T CA 1.367 63.517 62.100 0.083 0.000 1.148 150 T CB -0.577 68.384 68.868 0.156 0.000 0.863 150 T HN 0.469 nan 8.240 nan 0.000 0.436 151 A N 1.226 124.136 122.820 0.149 0.000 1.877 151 A HA -0.018 4.307 4.320 0.008 0.000 0.216 151 A C 2.252 179.933 177.584 0.161 0.000 1.186 151 A CA 1.347 53.549 52.037 0.275 0.000 0.620 151 A CB -0.888 18.177 19.000 0.109 0.000 0.822 151 A HN 0.396 nan 8.150 nan 0.000 0.443 152 L N 0.112 121.303 121.223 -0.053 0.000 2.042 152 L HA -0.163 4.181 4.340 0.008 0.000 0.210 152 L C 2.480 179.325 176.870 -0.042 0.000 1.076 152 L CA 2.525 57.298 54.840 -0.111 0.000 0.749 152 L CB -0.651 41.205 42.059 -0.338 0.000 0.893 152 L HN 0.522 nan 8.230 nan 0.000 0.432 153 R N -1.450 119.034 120.500 -0.027 0.000 2.073 153 R HA -0.246 4.099 4.340 0.008 0.000 0.234 153 R C 2.407 178.745 176.300 0.064 0.000 1.134 153 R CA 1.954 58.036 56.100 -0.030 0.000 0.952 153 R CB -0.718 29.600 30.300 0.030 0.000 0.850 153 R HN 0.399 nan 8.270 nan 0.000 0.433 154 F N 1.658 121.608 119.950 -0.001 0.000 2.069 154 F HA -0.244 4.287 4.527 0.008 0.000 0.298 154 F C 2.651 178.495 175.800 0.074 0.000 1.113 154 F CA 2.270 60.300 58.000 0.050 0.000 1.214 154 F CB -0.320 38.754 39.000 0.123 0.000 0.978 154 F HN -0.016 nan 8.300 nan 0.000 0.474 155 R N 0.442 121.124 120.500 0.303 0.000 2.080 155 R HA -0.170 4.174 4.340 0.008 0.000 0.236 155 R C 2.289 178.606 176.300 0.027 0.000 1.137 155 R CA 2.246 58.430 56.100 0.139 0.000 0.943 155 R CB -0.681 29.706 30.300 0.145 0.000 0.846 155 R HN 0.462 nan 8.270 nan 0.000 0.431 156 L N 0.623 121.873 121.223 0.045 0.000 2.083 156 L HA -0.172 4.173 4.340 0.008 0.000 0.209 156 L C 2.500 179.477 176.870 0.177 0.000 1.083 156 L CA 0.993 55.902 54.840 0.116 0.000 0.752 156 L CB -0.384 41.691 42.059 0.027 0.000 0.899 156 L HN 0.300 nan 8.230 nan 0.000 0.433 157 L N -0.628 120.619 121.223 0.040 0.000 1.989 157 L HA -0.233 4.112 4.340 0.008 0.000 0.211 157 L C 2.881 179.844 176.870 0.156 0.000 1.071 157 L CA 1.430 56.328 54.840 0.098 0.000 0.749 157 L CB -0.494 41.558 42.059 -0.012 0.000 0.890 157 L HN 0.221 nan 8.230 nan 0.000 0.431 158 R N -0.475 119.976 120.500 -0.081 0.000 2.120 158 R HA -0.209 4.136 4.340 0.008 0.000 0.234 158 R C 2.247 178.526 176.300 -0.036 0.000 1.123 158 R CA 1.305 57.329 56.100 -0.126 0.000 0.975 158 R CB -0.269 29.829 30.300 -0.336 0.000 0.866 158 R HN 0.471 nan 8.270 nan 0.000 0.446 159 Q N -0.089 119.710 119.800 -0.002 0.000 2.124 159 Q HA -0.176 4.169 4.340 0.008 0.000 0.202 159 Q C 0.488 176.400 176.000 -0.146 0.000 0.977 159 Q CA 1.520 57.294 55.803 -0.048 0.000 0.850 159 Q CB 0.097 28.814 28.738 -0.035 0.000 0.901 159 Q HN 0.397 nan 8.270 nan 0.000 0.429 160 Y N 0.318 120.657 120.300 0.064 0.000 2.583 160 Y HA 0.119 4.673 4.550 0.008 0.000 0.294 160 Y C -0.266 175.552 175.900 -0.136 0.000 1.170 160 Y CA 0.300 58.431 58.100 0.051 0.000 1.265 160 Y CB 0.446 39.034 38.460 0.213 0.000 1.119 160 Y HN 0.220 nan 8.280 nan 0.000 0.522 161 D N -0.745 119.630 120.400 -0.042 0.000 2.907 161 D HA -0.242 4.402 4.640 0.008 0.000 0.226 161 D C -0.751 175.331 176.300 -0.364 0.000 1.141 161 D CA 0.445 54.339 54.000 -0.177 0.000 0.779 161 D CB -1.569 39.110 40.800 -0.202 0.000 1.095 161 D HN 0.174 nan 8.370 nan 0.000 0.430 162 F N 0.335 120.190 119.950 -0.157 0.000 2.371 162 F HA 0.450 4.982 4.527 0.007 0.000 0.329 162 F C 1.410 177.112 175.800 -0.164 0.000 1.107 162 F CA -0.443 57.371 58.000 -0.310 0.000 1.137 162 F CB 1.275 40.007 39.000 -0.446 0.000 1.214 162 F HN -0.242 nan 8.300 nan 0.000 0.536 163 S N 1.759 117.529 115.700 0.117 0.000 2.465 163 S HA 0.492 4.967 4.470 0.008 0.000 0.279 163 S C -0.711 174.026 174.600 0.229 0.000 1.201 163 S CA -0.557 57.736 58.200 0.155 0.000 1.053 163 S CB 1.093 64.390 63.200 0.162 0.000 0.953 163 S HN 0.462 nan 8.310 nan 0.000 0.488 164 V N 3.555 123.523 119.914 0.091 0.000 2.808 164 V HA 0.657 4.782 4.120 0.008 0.000 0.308 164 V C -0.180 176.003 176.094 0.149 0.000 1.099 164 V CA -0.551 61.806 62.300 0.096 0.000 0.920 164 V CB 2.277 34.097 31.823 -0.004 0.000 1.014 164 V HN 0.796 nan 8.190 nan 0.000 0.425 165 S N 3.739 119.560 115.700 0.200 0.000 2.610 165 S HA 0.277 4.752 4.470 0.008 0.000 0.273 165 S C 1.064 175.878 174.600 0.357 0.000 1.274 165 S CA 0.341 58.683 58.200 0.236 0.000 1.023 165 S CB 1.563 64.845 63.200 0.136 0.000 0.962 165 S HN 1.005 nan 8.310 nan 0.000 0.523 166 Q N 1.593 121.599 119.800 0.343 0.000 2.437 166 Q HA -0.055 4.290 4.340 0.008 0.000 0.210 166 Q C 0.999 177.113 176.000 0.190 0.000 0.972 166 Q CA 1.395 57.380 55.803 0.304 0.000 0.903 166 Q CB -0.263 28.629 28.738 0.258 0.000 0.967 166 Q HN 0.821 nan 8.270 nan 0.000 0.486 167 E N 0.970 121.239 120.200 0.116 0.000 2.418 167 E HA -0.102 4.253 4.350 0.008 0.000 0.197 167 E C 1.976 178.574 176.600 -0.003 0.000 1.026 167 E CA 0.918 57.354 56.400 0.060 0.000 0.862 167 E CB 0.069 29.794 29.700 0.042 0.000 0.799 167 E HN 0.488 nan 8.360 nan 0.000 0.518 168 V N -1.382 118.474 119.914 -0.097 0.000 2.688 168 V HA -0.226 3.899 4.120 0.008 0.000 0.256 168 V C 1.463 177.430 176.094 -0.211 0.000 1.084 168 V CA 1.482 63.647 62.300 -0.225 0.000 1.103 168 V CB -0.683 30.917 31.823 -0.372 0.000 0.688 168 V HN 0.127 nan 8.190 nan 0.000 0.480 169 F N 0.387 120.444 119.950 0.178 0.000 2.727 169 F HA 0.322 4.854 4.527 0.008 0.000 0.302 169 F C 1.827 177.761 175.800 0.224 0.000 1.097 169 F CA -0.179 58.036 58.000 0.359 0.000 1.330 169 F CB -0.438 38.705 39.000 0.240 0.000 1.084 169 F HN 0.110 nan 8.300 nan 0.000 0.578 170 D N -0.204 120.286 120.400 0.150 0.000 2.123 170 D HA -0.163 4.482 4.640 0.008 0.000 0.196 170 D C 1.976 178.218 176.300 -0.097 0.000 0.992 170 D CA 1.214 55.207 54.000 -0.011 0.000 0.833 170 D CB -0.411 40.367 40.800 -0.036 0.000 0.954 170 D HN 0.232 nan 8.370 nan 0.000 0.455 171 C N 0.160 119.340 119.300 -0.201 0.000 2.511 171 C HA -0.005 4.460 4.460 0.008 0.000 0.277 171 C C 1.516 176.218 174.990 -0.481 0.000 1.451 171 C CA -0.169 58.625 59.018 -0.373 0.000 1.735 171 C CB -1.842 25.594 27.740 -0.506 0.000 1.704 171 C HN 0.169 nan 8.230 nan 0.000 0.571 172 F N 0.491 120.444 119.950 0.006 0.000 2.678 172 F HA 0.230 4.761 4.527 0.007 0.000 0.305 172 F C 1.194 176.925 175.800 -0.114 0.000 1.090 172 F CA -0.026 58.007 58.000 0.055 0.000 1.272 172 F CB -0.138 39.030 39.000 0.280 0.000 1.060 172 F HN 0.030 nan 8.300 nan 0.000 0.576 173 K N 1.402 121.704 120.400 -0.163 0.000 2.126 173 K HA 0.172 4.497 4.320 0.008 0.000 0.257 173 K C 0.258 176.754 176.600 -0.174 0.000 1.007 173 K CA -0.754 55.334 56.287 -0.333 0.000 0.928 173 K CB 0.528 32.815 32.500 -0.355 0.000 1.013 173 K HN 0.035 nan 8.250 nan 0.000 0.473 174 N N 0.593 119.193 118.700 -0.167 0.000 2.326 174 N HA -0.030 4.715 4.740 0.008 0.000 0.239 174 N C 0.743 176.206 175.510 -0.078 0.000 1.301 174 N CA 0.522 53.519 53.050 -0.089 0.000 0.909 174 N CB 0.273 38.724 38.487 -0.060 0.000 1.156 174 N HN 0.569 nan 8.380 nan 0.000 0.462 175 A N 0.813 123.604 122.820 -0.049 0.000 1.869 175 A HA -0.251 4.074 4.320 0.008 0.000 0.218 175 A C 2.325 179.882 177.584 -0.045 0.000 1.203 175 A CA 3.579 55.591 52.037 -0.043 0.000 0.638 175 A CB -1.875 17.110 19.000 -0.026 0.000 0.831 175 A HN 0.973 nan 8.150 nan 0.000 0.450 176 K N -1.863 118.515 120.400 -0.038 0.000 2.281 176 K HA 0.171 4.496 4.320 0.008 0.000 0.203 176 K C 2.074 178.644 176.600 -0.052 0.000 1.046 176 K CA 1.869 58.135 56.287 -0.035 0.000 0.938 176 K CB -1.650 30.836 32.500 -0.024 0.000 0.737 176 K HN 2.303 nan 8.250 nan 0.000 0.458 177 G N -0.533 108.221 108.800 -0.076 0.000 2.182 177 G HA2 -0.241 3.723 3.960 0.008 0.000 0.248 177 G HA3 -0.241 3.723 3.960 0.008 0.000 0.248 177 G C 0.849 175.684 174.900 -0.109 0.000 1.042 177 G CA 1.463 46.498 45.100 -0.108 0.000 0.775 177 G HN 1.300 nan 8.290 nan 0.000 0.501 178 T N -4.395 110.105 114.554 -0.090 0.000 3.001 178 T HA 0.475 4.829 4.350 0.008 0.000 0.251 178 T C 0.388 175.051 174.700 -0.062 0.000 1.040 178 T CA 1.013 63.077 62.100 -0.060 0.000 0.985 178 T CB 1.122 69.977 68.868 -0.023 0.000 1.011 178 T HN 0.416 nan 8.240 nan 0.000 0.509 179 D N -0.753 119.576 120.400 -0.118 0.000 2.713 179 D HA 0.413 5.057 4.640 0.008 0.000 0.306 179 D C -1.649 174.469 176.300 -0.305 0.000 1.299 179 D CA -1.117 52.815 54.000 -0.114 0.000 0.823 179 D CB 0.866 41.687 40.800 0.035 0.000 1.353 179 D HN 0.002 nan 8.370 nan 0.000 0.447 180 F N 1.231 120.918 119.950 -0.437 0.000 2.382 180 F HA 0.341 4.872 4.527 0.007 0.000 0.331 180 F C 1.249 176.750 175.800 -0.499 0.000 1.121 180 F CA -0.178 57.468 58.000 -0.590 0.000 1.183 180 F CB 0.661 38.960 39.000 -1.168 0.000 1.207 180 F HN -0.068 nan 8.300 nan 0.000 0.555 181 K N 3.666 124.011 120.400 -0.091 0.000 2.491 181 K HA -0.029 4.295 4.320 0.008 0.000 0.279 181 K C -1.812 174.818 176.600 0.050 0.000 1.026 181 K CA -0.762 55.521 56.287 -0.007 0.000 1.070 181 K CB 0.052 32.584 32.500 0.052 0.000 0.887 181 K HN 0.293 nan 8.250 nan 0.000 0.481 182 P HA -0.234 nan 4.420 nan 0.000 0.217 182 P C 1.042 178.366 177.300 0.040 0.000 1.148 182 P CA 1.311 64.473 63.100 0.104 0.000 0.828 182 P CB 0.171 31.914 31.700 0.071 0.000 0.783 183 S N -0.914 114.813 115.700 0.045 0.000 2.442 183 S HA -0.106 4.368 4.470 0.008 0.000 0.236 183 S C 1.800 176.427 174.600 0.045 0.000 1.007 183 S CA 0.910 59.128 58.200 0.030 0.000 0.965 183 S CB -1.579 61.646 63.200 0.041 0.000 0.773 183 S HN 0.127 nan 8.310 nan 0.000 0.504 184 L N 1.945 123.232 121.223 0.106 0.000 2.275 184 L HA -0.018 4.327 4.340 0.008 0.000 0.215 184 L C 2.559 179.467 176.870 0.064 0.000 1.119 184 L CA 0.835 55.759 54.840 0.140 0.000 0.790 184 L CB -0.855 41.350 42.059 0.243 0.000 0.919 184 L HN 0.421 nan 8.230 nan 0.000 0.443 185 V N -3.929 115.939 119.914 -0.076 0.000 3.026 185 V HA -0.202 3.923 4.120 0.008 0.000 0.265 185 V C 1.554 177.563 176.094 -0.141 0.000 1.121 185 V CA 1.682 63.807 62.300 -0.291 0.000 1.142 185 V CB -0.574 30.826 31.823 -0.705 0.000 0.730 185 V HN 0.380 nan 8.190 nan 0.000 0.503 186 D N 0.218 120.576 120.400 -0.070 0.000 2.305 186 D HA 0.009 4.654 4.640 0.008 0.000 0.206 186 D C 0.737 177.024 176.300 -0.022 0.000 0.974 186 D CA 0.858 54.833 54.000 -0.042 0.000 0.871 186 D CB 0.001 40.786 40.800 -0.025 0.000 0.947 186 D HN 0.556 nan 8.370 nan 0.000 0.516 187 D N 0.860 121.258 120.400 -0.003 0.000 2.558 187 D HA 0.045 4.690 4.640 0.008 0.000 0.221 187 D C 0.937 177.236 176.300 -0.000 0.000 1.143 187 D CA 0.047 54.050 54.000 0.007 0.000 1.010 187 D CB 0.419 41.243 40.800 0.039 0.000 1.068 187 D HN -0.173 nan 8.370 nan 0.000 0.511 188 T N 2.352 116.894 114.554 -0.020 0.000 2.652 188 T HA -0.231 4.124 4.350 0.008 0.000 0.267 188 T C 1.879 176.577 174.700 -0.004 0.000 1.039 188 T CA 1.564 63.651 62.100 -0.021 0.000 1.153 188 T CB -0.009 68.840 68.868 -0.032 0.000 0.863 188 T HN 0.564 nan 8.240 nan 0.000 0.428 189 R N 1.155 121.646 120.500 -0.016 0.000 2.148 189 R HA 0.089 4.434 4.340 0.008 0.000 0.227 189 R C 2.606 179.012 176.300 0.176 0.000 1.103 189 R CA 1.420 57.538 56.100 0.029 0.000 0.983 189 R CB -0.844 29.378 30.300 -0.129 0.000 0.874 189 R HN 0.367 nan 8.270 nan 0.000 0.451 190 G N 1.858 110.739 108.800 0.135 0.000 2.408 190 G HA2 -0.150 3.815 3.960 0.008 0.000 0.217 190 G HA3 -0.150 3.815 3.960 0.008 0.000 0.217 190 G C 1.535 176.476 174.900 0.068 0.000 1.150 190 G CA 0.552 45.751 45.100 0.165 0.000 0.776 190 G HN 0.170 nan 8.290 nan 0.000 0.542 191 L N -0.314 120.933 121.223 0.040 0.000 2.017 191 L HA -0.054 4.290 4.340 0.008 0.000 0.208 191 L C 2.716 179.606 176.870 0.033 0.000 1.073 191 L CA 0.727 55.576 54.840 0.014 0.000 0.745 191 L CB -0.476 41.582 42.059 -0.001 0.000 0.894 191 L HN 0.257 nan 8.230 nan 0.000 0.432 192 L N -0.374 120.879 121.223 0.050 0.000 2.017 192 L HA -0.222 4.123 4.340 0.008 0.000 0.208 192 L C 2.620 179.575 176.870 0.143 0.000 1.073 192 L CA 1.784 56.668 54.840 0.073 0.000 0.745 192 L CB -0.693 41.403 42.059 0.061 0.000 0.894 192 L HN 0.226 nan 8.230 nan 0.000 0.432 193 Q N -0.704 119.171 119.800 0.124 0.000 2.167 193 Q HA -0.139 4.206 4.340 0.008 0.000 0.202 193 Q C 2.256 178.266 176.000 0.017 0.000 0.970 193 Q CA 1.503 57.351 55.803 0.077 0.000 0.855 193 Q CB -0.609 28.138 28.738 0.014 0.000 0.911 193 Q HN 0.503 nan 8.270 nan 0.000 0.438 194 L N -0.059 121.136 121.223 -0.047 0.000 2.056 194 L HA -0.172 4.173 4.340 0.008 0.000 0.207 194 L C 2.272 179.026 176.870 -0.192 0.000 1.078 194 L CA 1.637 56.336 54.840 -0.235 0.000 0.749 194 L CB -0.861 40.994 42.059 -0.339 0.000 0.901 194 L HN 0.179 nan 8.230 nan 0.000 0.433 195 Y N 0.416 120.622 120.300 -0.156 0.000 2.097 195 Y HA -0.244 4.311 4.550 0.008 0.000 0.282 195 Y C 2.410 178.343 175.900 0.054 0.000 1.152 195 Y CA 2.195 60.248 58.100 -0.077 0.000 1.136 195 Y CB -0.165 38.285 38.460 -0.016 0.000 0.975 195 Y HN 0.271 nan 8.280 nan 0.000 0.498 196 E N 0.457 120.746 120.200 0.148 0.000 2.077 196 E HA -0.216 4.138 4.350 0.008 0.000 0.193 196 E C 2.410 179.033 176.600 0.039 0.000 0.989 196 E CA 1.169 57.615 56.400 0.076 0.000 0.800 196 E CB -0.659 29.109 29.700 0.112 0.000 0.746 196 E HN 0.616 nan 8.360 nan 0.000 0.452 197 A N 1.696 124.523 122.820 0.011 0.000 1.933 197 A HA -0.170 4.155 4.320 0.008 0.000 0.218 197 A C 2.390 179.961 177.584 -0.022 0.000 1.175 197 A CA 1.960 54.047 52.037 0.083 0.000 0.628 197 A CB -0.605 18.462 19.000 0.111 0.000 0.814 197 A HN 0.333 nan 8.150 nan 0.000 0.444 198 S N -1.032 114.507 115.700 -0.269 0.000 2.440 198 S HA -0.125 4.350 4.470 0.008 0.000 0.238 198 S C 1.388 175.724 174.600 -0.440 0.000 1.010 198 S CA 1.286 59.238 58.200 -0.413 0.000 0.972 198 S CB -0.776 62.066 63.200 -0.596 0.000 0.774 198 S HN 0.401 nan 8.310 nan 0.000 0.501 199 F N 0.930 120.696 119.950 -0.306 0.000 2.780 199 F HA 0.364 4.897 4.527 0.009 0.000 0.299 199 F C 1.527 177.215 175.800 -0.187 0.000 1.146 199 F CA 0.105 57.923 58.000 -0.303 0.000 1.428 199 F CB 0.047 38.693 39.000 -0.591 0.000 1.115 199 F HN 0.211 nan 8.300 nan 0.000 0.583 200 L N -0.697 120.484 121.223 -0.071 0.000 2.627 200 L HA 0.109 4.454 4.340 0.008 0.000 0.232 200 L C 1.037 177.955 176.870 0.079 0.000 1.150 200 L CA 0.427 55.177 54.840 -0.149 0.000 0.917 200 L CB -1.336 40.664 42.059 -0.097 0.000 1.104 200 L HN -0.038 nan 8.230 nan 0.000 0.445 201 S N 0.223 115.988 115.700 0.108 0.000 2.562 201 S HA 0.474 4.949 4.470 0.008 0.000 0.281 201 S C 0.638 175.334 174.600 0.160 0.000 1.333 201 S CA -0.207 58.074 58.200 0.136 0.000 1.052 201 S CB 1.076 64.308 63.200 0.054 0.000 0.884 201 S HN 0.381 nan 8.310 nan 0.000 0.506 202 A N 4.087 126.995 122.820 0.148 0.000 2.388 202 A HA 0.493 4.818 4.320 0.008 0.000 0.280 202 A C -0.142 177.508 177.584 0.110 0.000 1.377 202 A CA -0.562 51.555 52.037 0.134 0.000 0.863 202 A CB 0.106 19.174 19.000 0.113 0.000 1.416 202 A HN 0.873 nan 8.150 nan 0.000 0.517 203 Q N -1.090 118.765 119.800 0.091 0.000 2.327 203 Q HA 0.441 4.786 4.340 0.008 0.000 0.254 203 Q C 0.732 176.770 176.000 0.063 0.000 0.952 203 Q CA 0.292 56.138 55.803 0.071 0.000 0.884 203 Q CB 0.758 29.529 28.738 0.056 0.000 1.224 203 Q HN 1.631 nan 8.270 nan 0.000 0.422 204 G N 1.707 110.540 108.800 0.056 0.000 2.176 204 G HA2 -0.289 3.676 3.960 0.008 0.000 0.253 204 G HA3 -0.289 3.676 3.960 0.008 0.000 0.253 204 G C -0.172 174.762 174.900 0.056 0.000 0.979 204 G CA -0.114 45.017 45.100 0.050 0.000 0.641 204 G HN 0.658 nan 8.290 nan 0.000 0.530 205 E N 0.675 120.915 120.200 0.067 0.000 1.856 205 E HA 0.298 4.653 4.350 0.008 0.000 0.263 205 E C 1.170 177.805 176.600 0.058 0.000 1.137 205 E CA -0.077 56.370 56.400 0.078 0.000 1.007 205 E CB 0.752 30.518 29.700 0.110 0.000 1.117 205 E HN 0.406 nan 8.360 nan 0.000 0.438 206 E N 1.633 121.863 120.200 0.050 0.000 2.204 206 E HA -0.130 4.225 4.350 0.008 0.000 0.194 206 E C 1.326 177.949 176.600 0.040 0.000 0.989 206 E CA 1.448 57.870 56.400 0.037 0.000 0.824 206 E CB 0.131 29.849 29.700 0.029 0.000 0.756 206 E HN 0.234 nan 8.360 nan 0.000 0.477 207 T N 0.421 115.006 114.554 0.051 0.000 2.904 207 T HA 0.019 4.373 4.350 0.008 0.000 0.267 207 T C 1.597 176.351 174.700 0.091 0.000 1.059 207 T CA 0.936 63.077 62.100 0.068 0.000 1.137 207 T CB -0.079 68.844 68.868 0.090 0.000 0.879 207 T HN 0.156 nan 8.240 nan 0.000 0.467 208 L N 0.412 121.648 121.223 0.022 0.000 2.156 208 L HA 0.067 4.411 4.340 0.008 0.000 0.208 208 L C 2.908 179.711 176.870 -0.111 0.000 1.095 208 L CA 0.754 55.537 54.840 -0.095 0.000 0.770 208 L CB -0.468 41.552 42.059 -0.065 0.000 0.914 208 L HN 0.053 nan 8.230 nan 0.000 0.439 209 R N 1.158 121.633 120.500 -0.041 0.000 2.066 209 R HA -0.101 4.243 4.340 0.008 0.000 0.232 209 R C 2.207 178.504 176.300 -0.004 0.000 1.131 209 R CA 1.459 57.532 56.100 -0.045 0.000 0.955 209 R CB -0.522 29.776 30.300 -0.004 0.000 0.851 209 R HN 0.337 nan 8.270 nan 0.000 0.432 210 L N 0.458 121.727 121.223 0.078 0.000 2.083 210 L HA -0.152 4.193 4.340 0.008 0.000 0.209 210 L C 2.676 179.689 176.870 0.237 0.000 1.083 210 L CA 1.396 56.348 54.840 0.186 0.000 0.752 210 L CB -0.491 41.700 42.059 0.221 0.000 0.899 210 L HN 0.234 nan 8.230 nan 0.000 0.433 211 A N -0.154 122.751 122.820 0.140 0.000 1.902 211 A HA -0.250 4.075 4.320 0.008 0.000 0.217 211 A C 2.405 179.828 177.584 -0.268 0.000 1.181 211 A CA 1.726 53.560 52.037 -0.337 0.000 0.623 211 A CB -0.549 18.138 19.000 -0.521 0.000 0.818 211 A HN 0.344 nan 8.150 nan 0.000 0.443 212 R N -0.448 119.905 120.500 -0.245 0.000 2.081 212 R HA -0.165 4.180 4.340 0.008 0.000 0.235 212 R C 1.423 177.667 176.300 -0.094 0.000 1.131 212 R CA 1.847 57.782 56.100 -0.274 0.000 0.960 212 R CB -0.307 29.723 30.300 -0.450 0.000 0.856 212 R HN 0.457 nan 8.270 nan 0.000 0.436 213 D N -0.151 120.229 120.400 -0.034 0.000 2.097 213 D HA -0.175 4.470 4.640 0.008 0.000 0.197 213 D C 1.563 177.887 176.300 0.040 0.000 0.984 213 D CA 1.034 55.043 54.000 0.015 0.000 0.826 213 D CB -0.387 40.443 40.800 0.050 0.000 0.973 213 D HN 0.144 nan 8.370 nan 0.000 0.460 214 F N 1.882 121.809 119.950 -0.038 0.000 2.046 214 F HA -0.230 4.301 4.527 0.007 0.000 0.297 214 F C 2.285 178.108 175.800 0.037 0.000 1.123 214 F CA 1.913 59.929 58.000 0.027 0.000 1.199 214 F CB -0.585 38.408 39.000 -0.011 0.000 0.972 214 F HN -0.048 nan 8.300 nan 0.000 0.474 215 A N -0.571 122.256 122.820 0.011 0.000 1.883 215 A HA -0.229 4.095 4.320 0.008 0.000 0.217 215 A C 2.196 179.750 177.584 -0.050 0.000 1.186 215 A CA 2.581 54.599 52.037 -0.031 0.000 0.624 215 A CB -1.526 17.502 19.000 0.047 0.000 0.822 215 A HN 0.491 nan 8.150 nan 0.000 0.444 216 T N -0.392 114.176 114.554 0.024 0.000 2.684 216 T HA -0.167 4.188 4.350 0.008 0.000 0.267 216 T C 1.979 176.588 174.700 -0.153 0.000 1.036 216 T CA 1.676 63.770 62.100 -0.009 0.000 1.148 216 T CB -0.215 68.708 68.868 0.092 0.000 0.863 216 T HN 0.621 nan 8.240 nan 0.000 0.436 217 K N 0.168 120.412 120.400 -0.259 0.000 2.063 217 K HA -0.077 4.247 4.320 0.008 0.000 0.208 217 K C 0.893 177.130 176.600 -0.605 0.000 1.048 217 K CA 1.325 57.329 56.287 -0.471 0.000 0.928 217 K CB -0.188 31.907 32.500 -0.675 0.000 0.713 217 K HN 0.302 nan 8.250 nan 0.000 0.442 218 F N 0.515 120.274 119.950 -0.317 0.000 2.660 218 F HA 0.212 4.743 4.527 0.008 0.000 0.297 218 F C 1.197 176.866 175.800 -0.217 0.000 1.132 218 F CA -0.028 57.795 58.000 -0.295 0.000 1.372 218 F CB 0.385 39.111 39.000 -0.457 0.000 1.003 218 F HN -0.023 nan 8.300 nan 0.000 0.524 219 L N -1.506 119.660 121.223 -0.095 0.000 2.624 219 L HA 0.055 4.400 4.340 0.008 0.000 0.222 219 L C 2.029 178.827 176.870 -0.119 0.000 1.046 219 L CA 0.393 55.163 54.840 -0.118 0.000 0.872 219 L CB -0.124 41.812 42.059 -0.204 0.000 1.190 219 L HN -0.008 nan 8.230 nan 0.000 0.487 220 Q N -0.153 119.571 119.800 -0.126 0.000 2.291 220 Q HA -0.111 4.234 4.340 0.008 0.000 0.205 220 Q C 0.291 176.245 176.000 -0.075 0.000 0.970 220 Q CA 0.775 56.517 55.803 -0.102 0.000 0.876 220 Q CB 0.184 28.867 28.738 -0.092 0.000 0.935 220 Q HN -0.017 nan 8.270 nan 0.000 0.455 221 K N -0.204 120.155 120.400 -0.068 0.000 2.635 221 K HA 0.454 4.779 4.320 0.008 0.000 0.266 221 K C -1.725 174.858 176.600 -0.027 0.000 1.033 221 K CA -0.368 55.891 56.287 -0.046 0.000 0.919 221 K CB 1.308 33.781 32.500 -0.046 0.000 1.289 221 K HN 0.215 nan 8.250 nan 0.000 0.463 222 R N 0.972 121.460 120.500 -0.020 0.000 3.217 222 R HA 0.585 4.930 4.340 0.008 0.000 0.261 222 R C -1.080 175.214 176.300 -0.010 0.000 1.028 222 R CA -0.399 55.698 56.100 -0.004 0.000 0.895 222 R CB 1.416 31.724 30.300 0.013 0.000 1.487 222 R HN 0.362 nan 8.270 nan 0.000 0.419 223 V N 1.331 121.241 119.914 -0.006 0.000 3.267 223 V HA 0.729 4.853 4.120 0.008 0.000 0.317 223 V C -1.332 174.753 176.094 -0.015 0.000 1.131 223 V CA -0.660 61.633 62.300 -0.011 0.000 1.031 223 V CB 1.780 33.599 31.823 -0.007 0.000 1.159 223 V HN 0.489 nan 8.190 nan 0.000 0.454 224 L N 2.377 123.590 121.223 -0.017 0.000 2.455 224 L HA 0.682 5.027 4.340 0.008 0.000 0.264 224 L C -0.568 176.291 176.870 -0.019 0.000 0.968 224 L CA -0.584 54.244 54.840 -0.020 0.000 0.827 224 L CB 1.533 43.578 42.059 -0.023 0.000 1.317 224 L HN 0.334 nan 8.230 nan 0.000 0.407 229 I N 2.872 123.422 120.570 -0.033 0.000 2.381 229 I HA -0.221 3.953 4.170 0.008 0.000 0.255 229 I C 1.734 177.830 176.117 -0.034 0.000 1.140 229 I CA 1.305 62.586 61.300 -0.032 0.000 1.404 229 I CB -0.361 37.620 38.000 -0.031 0.000 1.075 229 I HN 0.387 nan 8.210 nan 0.000 0.433 230 N N -0.467 118.209 118.700 -0.039 0.000 2.207 230 N HA -0.084 4.661 4.740 0.008 0.000 0.182 230 N C 1.804 177.295 175.510 -0.031 0.000 1.020 230 N CA 0.696 53.720 53.050 -0.043 0.000 0.858 230 N CB -0.411 38.042 38.487 -0.056 0.000 0.991 230 N HN 0.238 nan 8.380 nan 0.000 0.427 231 L N 1.306 122.512 121.223 -0.029 0.000 2.083 231 L HA -0.013 4.332 4.340 0.008 0.000 0.209 231 L C 2.074 178.931 176.870 -0.022 0.000 1.083 231 L CA 1.143 55.971 54.840 -0.020 0.000 0.752 231 L CB -0.787 41.255 42.059 -0.028 0.000 0.899 231 L HN 0.132 nan 8.230 nan 0.000 0.433 232 L N -0.971 120.235 121.223 -0.028 0.000 2.012 232 L HA -0.254 4.091 4.340 0.008 0.000 0.210 232 L C 2.724 179.578 176.870 -0.027 0.000 1.073 232 L CA 1.912 56.733 54.840 -0.031 0.000 0.748 232 L CB -0.421 41.620 42.059 -0.030 0.000 0.891 232 L HN 0.583 nan 8.230 nan 0.000 0.431 233 S N -2.198 113.489 115.700 -0.022 0.000 2.382 233 S HA -0.212 4.262 4.470 0.008 0.000 0.228 233 S C 2.152 176.751 174.600 -0.001 0.000 1.027 233 S CA 1.378 59.571 58.200 -0.013 0.000 0.991 233 S CB -0.585 62.606 63.200 -0.014 0.000 0.823 233 S HN 0.505 nan 8.310 nan 0.000 0.469 234 S N 1.518 117.219 115.700 0.002 0.000 2.356 234 S HA 0.015 4.490 4.470 0.008 0.000 0.223 234 S C 1.810 176.413 174.600 0.005 0.000 1.032 234 S CA 1.296 59.512 58.200 0.027 0.000 1.005 234 S CB -0.680 62.545 63.200 0.041 0.000 0.867 234 S HN 0.620 nan 8.310 nan 0.000 0.449 235 I N 1.671 122.224 120.570 -0.029 0.000 2.226 235 I HA -0.128 4.047 4.170 0.008 0.000 0.245 235 I C 3.062 179.120 176.117 -0.099 0.000 1.100 235 I CA 1.653 62.903 61.300 -0.084 0.000 1.374 235 I CB -0.880 37.065 38.000 -0.092 0.000 1.057 235 I HN 0.521 nan 8.210 nan 0.000 0.413 236 E N 1.430 121.595 120.200 -0.058 0.000 2.051 236 E HA -0.242 4.112 4.350 0.008 0.000 0.192 236 E C 2.237 178.823 176.600 -0.022 0.000 0.991 236 E CA 1.425 57.798 56.400 -0.045 0.000 0.799 236 E CB -0.713 28.972 29.700 -0.024 0.000 0.748 236 E HN 0.480 nan 8.360 nan 0.000 0.449 237 R N -0.358 120.145 120.500 0.005 0.000 2.081 237 R HA 0.023 4.367 4.340 0.008 0.000 0.235 237 R C 2.784 179.097 176.300 0.022 0.000 1.131 237 R CA 1.186 57.309 56.100 0.039 0.000 0.960 237 R CB -0.396 29.951 30.300 0.079 0.000 0.856 237 R HN 0.455 nan 8.270 nan 0.000 0.436 238 A N 1.130 123.946 122.820 -0.006 0.000 1.969 238 A HA -0.082 4.243 4.320 0.008 0.000 0.218 238 A C 2.149 179.704 177.584 -0.047 0.000 1.169 238 A CA 0.986 53.021 52.037 -0.003 0.000 0.635 238 A CB -0.372 18.610 19.000 -0.030 0.000 0.810 238 A HN 0.173 nan 8.150 nan 0.000 0.445 239 L N -1.002 120.130 121.223 -0.151 0.000 2.217 239 L HA -0.125 4.220 4.340 0.008 0.000 0.211 239 L C 2.431 179.303 176.870 0.003 0.000 1.107 239 L CA 1.122 55.888 54.840 -0.124 0.000 0.783 239 L CB -0.409 41.560 42.059 -0.150 0.000 0.919 239 L HN 0.473 nan 8.230 nan 0.000 0.442 240 E N -0.466 119.738 120.200 0.007 0.000 2.112 240 E HA -0.017 4.338 4.350 0.008 0.000 0.190 240 E C -0.095 176.504 176.600 -0.001 0.000 0.979 240 E CA 0.559 56.980 56.400 0.033 0.000 0.814 240 E CB 0.497 30.236 29.700 0.065 0.000 0.762 240 E HN 0.045 nan 8.360 nan 0.000 0.460 241 L N 0.424 121.634 121.223 -0.021 0.000 2.830 241 L HA 0.251 4.596 4.340 0.008 0.000 0.259 241 L C -2.879 173.906 176.870 -0.142 0.000 0.943 241 L CA -1.932 52.877 54.840 -0.052 0.000 0.997 241 L CB 1.792 43.859 42.059 0.015 0.000 1.427 241 L HN -0.249 nan 8.230 nan 0.000 0.456 242 P HA 0.058 nan 4.420 nan 0.000 0.269 242 P C 0.657 177.741 177.300 -0.361 0.000 1.209 242 P CA 0.115 62.835 63.100 -0.633 0.000 0.776 242 P CB 0.761 31.381 31.700 -1.799 0.000 0.876 243 T N 0.627 115.071 114.554 -0.183 0.000 2.897 243 T HA -0.234 4.120 4.350 0.008 0.000 0.271 243 T C 1.545 176.201 174.700 -0.073 0.000 1.084 243 T CA 1.528 63.582 62.100 -0.077 0.000 1.123 243 T CB -0.828 68.027 68.868 -0.022 0.000 0.865 243 T HN 0.491 nan 8.240 nan 0.000 0.496 244 H N -1.305 117.606 119.070 -0.264 0.000 2.524 244 H HA 0.070 4.630 4.556 0.008 0.000 0.282 244 H C 0.736 175.998 175.328 -0.109 0.000 1.016 244 H CA 0.958 56.885 56.048 -0.201 0.000 1.270 244 H CB -0.122 29.500 29.762 -0.235 0.000 1.394 244 H HN 0.437 nan 8.280 nan 0.000 0.568 245 W N 0.860 121.857 121.300 -0.504 0.000 3.123 245 W HA 0.345 5.009 4.660 0.007 0.000 0.383 245 W C -0.067 176.348 176.519 -0.173 0.000 1.102 245 W CA -0.585 56.479 57.345 -0.469 0.000 1.865 245 W CB -0.190 28.986 29.460 -0.472 0.000 1.111 245 W HN -0.055 nan 8.180 nan 0.000 0.621 246 R N 0.973 121.500 120.500 0.045 0.000 2.294 246 R HA 0.349 4.694 4.340 0.008 0.000 0.319 246 R C 0.445 176.695 176.300 -0.083 0.000 0.984 246 R CA -0.445 55.686 56.100 0.052 0.000 0.861 246 R CB 2.017 32.352 30.300 0.059 0.000 1.104 246 R HN -0.180 nan 8.270 nan 0.000 0.451 247 V N 0.847 120.653 119.914 -0.181 0.000 3.432 247 V HA -0.022 4.103 4.120 0.008 0.000 0.304 247 V C 1.106 177.004 176.094 -0.326 0.000 1.107 247 V CA -0.096 62.032 62.300 -0.287 0.000 1.153 247 V CB 0.986 32.549 31.823 -0.432 0.000 1.072 247 V HN 0.886 nan 8.190 nan 0.000 0.485 248 Q N 0.371 120.016 119.800 -0.258 0.000 2.019 248 Q HA -0.025 4.320 4.340 0.008 0.000 0.195 248 Q C 1.975 177.863 176.000 -0.186 0.000 0.981 248 Q CA 0.768 56.454 55.803 -0.195 0.000 0.832 248 Q CB -0.067 28.592 28.738 -0.132 0.000 0.902 248 Q HN 0.792 nan 8.270 nan 0.000 0.461 249 M N 0.363 119.873 119.600 -0.149 0.000 2.108 249 M HA -0.081 4.403 4.480 0.008 0.000 0.261 249 M C -0.715 175.533 176.300 -0.086 0.000 1.066 249 M CA 1.430 56.698 55.300 -0.054 0.000 1.107 249 M CB -1.914 30.719 32.600 0.055 0.000 1.356 249 M HN 0.150 nan 8.290 nan 0.000 0.406 250 P HA -0.077 nan 4.420 nan 0.000 0.225 250 P C 0.945 178.007 177.300 -0.396 0.000 1.148 250 P CA 1.178 64.033 63.100 -0.408 0.000 0.779 250 P CB -0.110 30.997 31.700 -0.987 0.000 0.780 251 N N -1.125 117.299 118.700 -0.461 0.000 2.282 251 N HA 0.094 4.839 4.740 0.008 0.000 0.185 251 N C 1.530 177.105 175.510 0.110 0.000 1.099 251 N CA 0.411 53.362 53.050 -0.165 0.000 0.878 251 N CB -0.369 37.955 38.487 -0.271 0.000 0.993 251 N HN -0.164 nan 8.380 nan 0.000 0.481 252 A N 0.997 123.884 122.820 0.113 0.000 1.908 252 A HA -0.188 4.136 4.320 0.008 0.000 0.218 252 A C 2.164 179.899 177.584 0.252 0.000 1.181 252 A CA 1.369 53.527 52.037 0.201 0.000 0.627 252 A CB -0.668 18.479 19.000 0.245 0.000 0.818 252 A HN 0.398 nan 8.150 nan 0.000 0.445 253 R N 0.326 120.999 120.500 0.288 0.000 2.081 253 R HA -0.156 4.188 4.340 0.008 0.000 0.235 253 R C 2.436 178.875 176.300 0.232 0.000 1.131 253 R CA 2.184 58.388 56.100 0.173 0.000 0.960 253 R CB -0.348 30.071 30.300 0.199 0.000 0.856 253 R HN 0.654 nan 8.270 nan 0.000 0.436 254 S N -0.450 115.407 115.700 0.262 0.000 2.402 254 S HA -0.149 4.326 4.470 0.008 0.000 0.229 254 S C 1.825 176.562 174.600 0.228 0.000 1.021 254 S CA 0.830 59.172 58.200 0.237 0.000 0.974 254 S CB -0.546 62.818 63.200 0.273 0.000 0.800 254 S HN 0.435 nan 8.310 nan 0.000 0.484 255 F N 2.216 122.243 119.950 0.129 0.000 2.206 255 F HA 0.203 4.735 4.527 0.008 0.000 0.298 255 F C 1.905 177.777 175.800 0.120 0.000 1.090 255 F CA 0.779 58.846 58.000 0.112 0.000 1.323 255 F CB -0.241 38.806 39.000 0.077 0.000 1.028 255 F HN 0.131 nan 8.300 nan 0.000 0.492 256 I N 0.040 120.729 120.570 0.198 0.000 2.179 256 I HA -0.308 3.866 4.170 0.008 0.000 0.242 256 I C 1.907 178.091 176.117 0.111 0.000 1.088 256 I CA 1.477 62.829 61.300 0.086 0.000 1.357 256 I CB -0.633 37.284 38.000 -0.138 0.000 1.051 256 I HN 0.044 nan 8.210 nan 0.000 0.409 257 D N 1.168 121.663 120.400 0.159 0.000 2.149 257 D HA -0.166 4.479 4.640 0.008 0.000 0.198 257 D C 2.202 178.517 176.300 0.025 0.000 0.990 257 D CA 1.637 55.714 54.000 0.129 0.000 0.839 257 D CB -0.148 40.716 40.800 0.106 0.000 0.948 257 D HN 0.383 nan 8.370 nan 0.000 0.460 258 A N -0.313 122.476 122.820 -0.050 0.000 1.930 258 A HA -0.146 4.178 4.320 0.008 0.000 0.215 258 A C 2.139 179.614 177.584 -0.182 0.000 1.176 258 A CA 0.803 52.760 52.037 -0.134 0.000 0.632 258 A CB -0.909 17.968 19.000 -0.205 0.000 0.819 258 A HN 0.293 nan 8.150 nan 0.000 0.445 259 Y N 1.724 121.795 120.300 -0.381 0.000 2.224 259 Y HA -0.231 4.323 4.550 0.008 0.000 0.289 259 Y C 2.273 178.095 175.900 -0.130 0.000 1.146 259 Y CA 2.230 60.148 58.100 -0.304 0.000 1.182 259 Y CB -0.091 38.203 38.460 -0.276 0.000 0.983 259 Y HN 0.444 nan 8.280 nan 0.000 0.524 260 K N -0.205 120.174 120.400 -0.035 0.000 2.439 260 K HA -0.054 4.271 4.320 0.008 0.000 0.197 260 K C 1.617 178.153 176.600 -0.107 0.000 1.041 260 K CA 1.057 57.308 56.287 -0.060 0.000 0.970 260 K CB -0.147 32.387 32.500 0.057 0.000 0.773 260 K HN 0.269 nan 8.250 nan 0.000 0.479 261 R N 0.687 121.116 120.500 -0.119 0.000 2.312 261 R HA 0.157 4.502 4.340 0.008 0.000 0.205 261 R C 0.139 176.358 176.300 -0.134 0.000 0.904 261 R CA -0.172 55.867 56.100 -0.101 0.000 1.052 261 R CB 0.321 30.576 30.300 -0.074 0.000 1.014 261 R HN 0.061 nan 8.270 nan 0.000 0.503 262 R N 0.954 121.329 120.500 -0.209 0.000 2.389 262 R HA 0.080 4.425 4.340 0.008 0.000 0.295 262 R C -1.808 174.377 176.300 -0.191 0.000 1.075 262 R CA -1.565 54.410 56.100 -0.210 0.000 1.005 262 R CB 0.619 30.748 30.300 -0.285 0.000 0.987 262 R HN -0.126 nan 8.270 nan 0.000 0.452 263 P HA -0.117 nan 4.420 nan 0.000 0.226 263 P C -0.005 177.236 177.300 -0.098 0.000 1.153 263 P CA 1.151 64.193 63.100 -0.097 0.000 0.777 263 P CB 0.254 31.912 31.700 -0.069 0.000 0.794 264 D N -1.537 118.790 120.400 -0.121 0.000 2.395 264 D HA 0.040 4.685 4.640 0.008 0.000 0.213 264 D C 0.679 176.900 176.300 -0.132 0.000 1.110 264 D CA -0.159 53.786 54.000 -0.092 0.000 0.835 264 D CB -0.525 40.241 40.800 -0.056 0.000 0.965 264 D HN 0.144 nan 8.370 nan 0.000 0.505 265 M N 1.100 120.542 119.600 -0.263 0.000 2.250 265 M HA 0.109 4.594 4.480 0.008 0.000 0.337 265 M C -0.094 176.122 176.300 -0.141 0.000 1.161 265 M CA -0.083 54.954 55.300 -0.438 0.000 1.088 265 M CB 0.468 32.666 32.600 -0.671 0.000 1.639 265 M HN -0.247 nan 8.290 nan 0.000 0.447 266 N N 4.092 122.813 118.700 0.035 0.000 2.426 266 N HA 0.346 5.091 4.740 0.008 0.000 0.275 266 N C -2.172 173.416 175.510 0.131 0.000 1.019 266 N CA -1.981 51.128 53.050 0.098 0.000 0.941 266 N CB 1.268 39.837 38.487 0.136 0.000 1.123 266 N HN 0.448 nan 8.380 nan 0.000 0.486 267 P HA -0.102 nan 4.420 nan 0.000 0.215 267 P C 1.087 178.434 177.300 0.080 0.000 1.157 267 P CA 1.606 64.746 63.100 0.066 0.000 0.868 267 P CB 0.142 31.865 31.700 0.038 0.000 0.788 268 T N -0.040 114.554 114.554 0.068 0.000 2.708 268 T HA -0.083 4.272 4.350 0.008 0.000 0.266 268 T C 1.978 176.718 174.700 0.066 0.000 1.037 268 T CA 1.329 63.462 62.100 0.057 0.000 1.146 268 T CB -1.052 67.841 68.868 0.042 0.000 0.865 268 T HN -0.136 nan 8.240 nan 0.000 0.435 269 V N 1.772 121.735 119.914 0.082 0.000 2.324 269 V HA -0.162 3.963 4.120 0.008 0.000 0.250 269 V C 2.414 178.540 176.094 0.053 0.000 1.060 269 V CA 1.710 64.044 62.300 0.056 0.000 1.042 269 V CB -0.729 31.131 31.823 0.061 0.000 0.650 269 V HN 0.369 nan 8.190 nan 0.000 0.450 270 L N -0.024 121.297 121.223 0.164 0.000 2.056 270 L HA -0.127 4.218 4.340 0.008 0.000 0.207 270 L C 2.393 179.295 176.870 0.054 0.000 1.078 270 L CA 2.111 57.041 54.840 0.150 0.000 0.749 270 L CB -0.698 41.519 42.059 0.264 0.000 0.901 270 L HN 0.348 nan 8.230 nan 0.000 0.433 271 E N -0.583 119.653 120.200 0.060 0.000 2.118 271 E HA -0.272 4.083 4.350 0.008 0.000 0.195 271 E C 2.169 178.784 176.600 0.025 0.000 0.992 271 E CA 1.655 58.078 56.400 0.039 0.000 0.804 271 E CB -0.221 29.506 29.700 0.044 0.000 0.741 271 E HN 0.529 nan 8.360 nan 0.000 0.458 272 L N 0.212 121.452 121.223 0.029 0.000 2.156 272 L HA 0.012 4.357 4.340 0.008 0.000 0.208 272 L C 2.124 179.012 176.870 0.030 0.000 1.095 272 L CA 1.754 56.611 54.840 0.027 0.000 0.770 272 L CB -0.340 41.741 42.059 0.037 0.000 0.914 272 L HN 0.056 nan 8.230 nan 0.000 0.439 273 A N -0.142 122.682 122.820 0.008 0.000 1.883 273 A HA -0.251 4.074 4.320 0.008 0.000 0.217 273 A C 2.387 179.940 177.584 -0.051 0.000 1.186 273 A CA 2.117 54.144 52.037 -0.016 0.000 0.624 273 A CB -0.558 18.396 19.000 -0.077 0.000 0.822 273 A HN 0.499 nan 8.150 nan 0.000 0.444 274 K N -1.084 119.241 120.400 -0.124 0.000 2.057 274 K HA -0.116 4.208 4.320 0.008 0.000 0.207 274 K C 1.976 178.598 176.600 0.036 0.000 1.049 274 K CA 1.381 57.562 56.287 -0.176 0.000 0.931 274 K CB -0.388 32.037 32.500 -0.125 0.000 0.714 274 K HN 0.393 nan 8.250 nan 0.000 0.440 275 L N 1.826 123.078 121.223 0.047 0.000 1.970 275 L HA -0.239 4.105 4.340 0.008 0.000 0.212 275 L C 1.584 178.502 176.870 0.081 0.000 1.071 275 L CA 2.034 56.915 54.840 0.069 0.000 0.751 275 L CB -0.474 41.611 42.059 0.042 0.000 0.889 275 L HN 0.102 nan 8.230 nan 0.000 0.432 276 D N -1.473 118.974 120.400 0.078 0.000 2.178 276 D HA -0.229 4.416 4.640 0.008 0.000 0.201 276 D C 1.911 178.242 176.300 0.051 0.000 0.980 276 D CA 1.195 55.238 54.000 0.072 0.000 0.842 276 D CB -0.175 40.693 40.800 0.113 0.000 0.948 276 D HN 0.428 nan 8.370 nan 0.000 0.472 277 F N 1.323 121.247 119.950 -0.043 0.000 2.084 277 F HA -0.146 4.385 4.527 0.008 0.000 0.296 277 F C 1.885 177.682 175.800 -0.004 0.000 1.111 277 F CA 1.211 59.192 58.000 -0.032 0.000 1.224 277 F CB -0.234 38.744 39.000 -0.037 0.000 0.991 277 F HN -0.107 nan 8.300 nan 0.000 0.471 278 N N 0.287 119.177 118.700 0.316 0.000 2.244 278 N HA -0.155 4.590 4.740 0.008 0.000 0.183 278 N C 1.966 177.479 175.510 0.005 0.000 1.016 278 N CA 1.576 54.739 53.050 0.188 0.000 0.866 278 N CB -0.383 38.255 38.487 0.250 0.000 0.980 278 N HN 0.413 nan 8.380 nan 0.000 0.430 279 M N 0.136 119.726 119.600 -0.017 0.000 2.099 279 M HA -0.082 4.403 4.480 0.008 0.000 0.262 279 M C 2.067 178.259 176.300 -0.181 0.000 1.067 279 M CA 1.038 56.300 55.300 -0.064 0.000 1.124 279 M CB -0.169 32.410 32.600 -0.035 0.000 1.353 279 M HN -0.119 nan 8.290 nan 0.000 0.410 280 V N 0.441 120.180 119.914 -0.293 0.000 2.407 280 V HA -0.305 3.819 4.120 0.008 0.000 0.248 280 V C 2.311 177.953 176.094 -0.753 0.000 1.055 280 V CA 2.024 63.983 62.300 -0.567 0.000 1.049 280 V CB -0.882 30.551 31.823 -0.650 0.000 0.662 280 V HN 0.574 nan 8.190 nan 0.000 0.455 281 Q N 0.056 119.538 119.800 -0.531 0.000 2.096 281 Q HA -0.241 4.104 4.340 0.008 0.000 0.204 281 Q C 2.247 178.188 176.000 -0.098 0.000 0.982 281 Q CA 2.105 57.729 55.803 -0.298 0.000 0.850 281 Q CB -0.288 28.314 28.738 -0.226 0.000 0.901 281 Q HN 0.633 nan 8.270 nan 0.000 0.422 282 A N 0.583 123.350 122.820 -0.089 0.000 1.933 282 A HA -0.258 4.067 4.320 0.008 0.000 0.218 282 A C 1.980 179.552 177.584 -0.020 0.000 1.175 282 A CA 1.647 53.674 52.037 -0.017 0.000 0.628 282 A CB -0.674 18.320 19.000 -0.010 0.000 0.814 282 A HN 0.609 nan 8.150 nan 0.000 0.444 283 Q N -1.539 118.202 119.800 -0.098 0.000 2.046 283 Q HA -0.160 4.185 4.340 0.008 0.000 0.200 283 Q C 1.776 177.836 176.000 0.101 0.000 0.975 283 Q CA 1.502 57.274 55.803 -0.051 0.000 0.836 283 Q CB -0.233 28.416 28.738 -0.148 0.000 0.896 283 Q HN 0.564 nan 8.270 nan 0.000 0.428 284 F N 1.477 121.430 119.950 0.006 0.000 2.087 284 F HA -0.279 4.253 4.527 0.008 0.000 0.299 284 F C 2.377 178.127 175.800 -0.084 0.000 1.100 284 F CA 1.534 59.568 58.000 0.056 0.000 1.226 284 F CB -1.031 38.020 39.000 0.086 0.000 0.983 284 F HN 0.252 nan 8.300 nan 0.000 0.479 285 Q N -0.646 119.245 119.800 0.152 0.000 2.096 285 Q HA -0.240 4.104 4.340 0.008 0.000 0.204 285 Q C 2.179 178.185 176.000 0.010 0.000 0.982 285 Q CA 1.477 57.317 55.803 0.060 0.000 0.850 285 Q CB -0.329 28.472 28.738 0.106 0.000 0.901 285 Q HN 0.369 nan 8.270 nan 0.000 0.422 286 Q N 0.815 120.635 119.800 0.033 0.000 2.124 286 Q HA -0.155 4.190 4.340 0.008 0.000 0.202 286 Q C 1.743 177.744 176.000 0.002 0.000 0.977 286 Q CA 1.378 57.195 55.803 0.024 0.000 0.850 286 Q CB -0.094 28.666 28.738 0.036 0.000 0.901 286 Q HN 0.501 nan 8.270 nan 0.000 0.429 287 E N 0.110 120.313 120.200 0.006 0.000 2.072 287 E HA -0.161 4.194 4.350 0.008 0.000 0.191 287 E C 1.935 178.417 176.600 -0.196 0.000 0.985 287 E CA 0.655 57.048 56.400 -0.012 0.000 0.801 287 E CB -0.112 29.676 29.700 0.147 0.000 0.750 287 E HN 0.103 nan 8.360 nan 0.000 0.452 288 L N 1.861 122.805 121.223 -0.464 0.000 2.046 288 L HA -0.183 4.162 4.340 0.008 0.000 0.208 288 L C 2.216 178.975 176.870 -0.185 0.000 1.077 288 L CA 1.874 56.358 54.840 -0.594 0.000 0.747 288 L CB -0.327 41.353 42.059 -0.630 0.000 0.896 288 L HN -0.083 nan 8.230 nan 0.000 0.432 289 K N -0.538 119.809 120.400 -0.088 0.000 2.097 289 K HA -0.252 4.072 4.320 0.008 0.000 0.206 289 K C 2.099 178.716 176.600 0.029 0.000 1.049 289 K CA 1.766 58.050 56.287 -0.004 0.000 0.933 289 K CB -0.204 32.304 32.500 0.013 0.000 0.717 289 K HN 0.548 nan 8.250 nan 0.000 0.442 290 E N -0.207 120.004 120.200 0.018 0.000 2.107 290 E HA -0.136 4.219 4.350 0.008 0.000 0.191 290 E C 1.746 178.411 176.600 0.108 0.000 0.982 290 E CA 0.854 57.290 56.400 0.060 0.000 0.809 290 E CB -0.069 29.657 29.700 0.043 0.000 0.756 290 E HN 0.463 nan 8.360 nan 0.000 0.459 291 A N 0.419 123.280 122.820 0.068 0.000 1.930 291 A HA -0.154 4.171 4.320 0.008 0.000 0.217 291 A C 2.276 180.030 177.584 0.284 0.000 1.175 291 A CA 1.674 53.799 52.037 0.147 0.000 0.627 291 A CB -0.704 18.336 19.000 0.066 0.000 0.815 291 A HN 0.323 nan 8.150 nan 0.000 0.443 292 S N -0.577 115.231 115.700 0.180 0.000 2.383 292 S HA -0.205 4.270 4.470 0.008 0.000 0.227 292 S C 2.193 176.938 174.600 0.243 0.000 1.026 292 S CA 1.522 59.857 58.200 0.225 0.000 0.981 292 S CB -0.387 62.893 63.200 0.132 0.000 0.818 292 S HN 0.620 nan 8.310 nan 0.000 0.472 293 R N -0.785 119.827 120.500 0.188 0.000 2.083 293 R HA -0.157 4.187 4.340 0.008 0.000 0.237 293 R C 2.181 178.589 176.300 0.180 0.000 1.137 293 R CA 1.993 58.181 56.100 0.146 0.000 0.951 293 R CB -0.757 29.619 30.300 0.126 0.000 0.851 293 R HN 0.654 nan 8.270 nan 0.000 0.434 294 W N 0.621 121.974 121.300 0.089 0.000 2.335 294 W HA -0.246 4.418 4.660 0.008 0.000 0.311 294 W C 2.041 178.651 176.519 0.152 0.000 1.213 294 W CA 1.653 59.058 57.345 0.101 0.000 1.274 294 W CB -0.704 28.816 29.460 0.100 0.000 1.148 294 W HN 0.297 nan 8.180 nan 0.000 0.498 295 W N 1.688 122.970 121.300 -0.030 0.000 2.335 295 W HA -0.299 4.366 4.660 0.008 0.000 0.311 295 W C 1.757 178.069 176.519 -0.345 0.000 1.213 295 W CA 1.790 58.923 57.345 -0.353 0.000 1.274 295 W CB -0.773 28.702 29.460 0.026 0.000 1.148 295 W HN -0.104 nan 8.180 nan 0.000 0.498 296 N N 0.695 119.301 118.700 -0.157 0.000 2.094 296 N HA -0.220 4.524 4.740 0.008 0.000 0.191 296 N C 1.924 177.221 175.510 -0.354 0.000 1.023 296 N CA 2.497 55.384 53.050 -0.271 0.000 0.857 296 N CB -1.025 37.405 38.487 -0.095 0.000 1.013 296 N HN 0.240 nan 8.380 nan 0.000 0.426 297 S N -0.446 115.058 115.700 -0.327 0.000 2.481 297 S HA -0.068 4.407 4.470 0.008 0.000 0.231 297 S C 1.906 176.268 174.600 -0.397 0.000 0.996 297 S CA 1.328 59.349 58.200 -0.299 0.000 0.942 297 S CB -0.665 62.412 63.200 -0.204 0.000 0.768 297 S HN 0.495 nan 8.310 nan 0.000 0.520 298 T N -1.886 112.298 114.554 -0.616 0.000 2.867 298 T HA 0.237 4.592 4.350 0.008 0.000 0.268 298 T C 1.923 176.352 174.700 -0.453 0.000 1.057 298 T CA 1.188 62.937 62.100 -0.586 0.000 1.136 298 T CB -1.273 67.102 68.868 -0.822 0.000 0.874 298 T HN 1.297 nan 8.240 nan 0.000 0.466 299 G N 1.114 109.617 108.800 -0.494 0.000 2.168 299 G HA2 -0.283 3.682 3.960 0.008 0.000 0.263 299 G HA3 -0.283 3.682 3.960 0.008 0.000 0.263 299 G C 0.759 175.431 174.900 -0.379 0.000 0.977 299 G CA 0.542 45.430 45.100 -0.353 0.000 0.659 299 G HN 0.567 nan 8.290 nan 0.000 0.533 300 L N -0.387 120.482 121.223 -0.591 0.000 2.046 300 L HA -0.101 4.244 4.340 0.008 0.000 0.208 300 L C 2.965 179.554 176.870 -0.470 0.000 1.077 300 L CA 1.557 56.086 54.840 -0.519 0.000 0.747 300 L CB -0.617 41.074 42.059 -0.613 0.000 0.896 300 L HN 0.262 nan 8.230 nan 0.000 0.432 301 V N -0.683 118.900 119.914 -0.552 0.000 2.287 301 V HA -0.361 3.763 4.120 0.008 0.000 0.248 301 V C 2.503 178.475 176.094 -0.204 0.000 1.053 301 V CA 2.127 64.242 62.300 -0.308 0.000 1.027 301 V CB -0.816 30.869 31.823 -0.229 0.000 0.646 301 V HN 0.556 nan 8.190 nan 0.000 0.447 302 H N -0.313 118.595 119.070 -0.270 0.000 2.423 302 H HA -0.095 4.466 4.556 0.008 0.000 0.297 302 H C 2.265 177.489 175.328 -0.172 0.000 1.075 302 H CA 1.437 57.371 56.048 -0.190 0.000 1.342 302 H CB 0.431 30.087 29.762 -0.178 0.000 1.395 302 H HN 0.425 nan 8.280 nan 0.000 0.530 303 E N 0.589 120.659 120.200 -0.216 0.000 2.122 303 E HA 0.061 4.415 4.350 0.008 0.000 0.190 303 E C 0.512 176.980 176.600 -0.221 0.000 0.977 303 E CA 0.264 56.534 56.400 -0.216 0.000 0.820 303 E CB 0.355 29.974 29.700 -0.135 0.000 0.770 303 E HN 0.413 nan 8.360 nan 0.000 0.462 304 L N 2.219 123.273 121.223 -0.281 0.000 2.294 304 L HA 0.222 4.567 4.340 0.008 0.000 0.283 304 L C -1.802 174.837 176.870 -0.385 0.000 1.015 304 L CA -1.770 52.861 54.840 -0.349 0.000 0.831 304 L CB 1.752 43.454 42.059 -0.594 0.000 1.217 304 L HN -0.194 nan 8.230 nan 0.000 0.420 305 P HA -0.223 nan 4.420 nan 0.000 0.216 305 P C 1.506 178.709 177.300 -0.161 0.000 1.150 305 P CA 1.438 64.442 63.100 -0.159 0.000 0.843 305 P CB 0.075 31.727 31.700 -0.080 0.000 0.787 306 F N -1.560 118.209 119.950 -0.302 0.000 2.365 306 F HA 0.015 4.546 4.527 0.008 0.000 0.300 306 F C 0.537 176.178 175.800 -0.264 0.000 1.090 306 F CA 0.142 57.856 58.000 -0.477 0.000 1.408 306 F CB -1.492 36.733 39.000 -1.291 0.000 1.060 306 F HN -0.361 nan 8.300 nan 0.000 0.534 307 V N 2.276 121.754 119.914 -0.727 0.000 2.455 307 V HA 0.575 4.700 4.120 0.008 0.000 0.273 307 V C 0.589 176.621 176.094 -0.103 0.000 1.045 307 V CA 0.088 62.153 62.300 -0.392 0.000 0.976 307 V CB 0.163 31.686 31.823 -0.501 0.000 0.993 307 V HN 0.551 nan 8.190 nan 0.000 0.475 308 R N 2.658 123.182 120.500 0.041 0.000 2.720 308 R HA 0.497 4.842 4.340 0.008 0.000 0.272 308 R C -0.283 176.131 176.300 0.191 0.000 0.991 308 R CA -0.842 55.308 56.100 0.084 0.000 1.010 308 R CB 0.431 30.769 30.300 0.063 0.000 1.141 308 R HN 0.727 nan 8.270 nan 0.000 0.494 309 D N 1.327 121.841 120.400 0.189 0.000 2.359 309 D HA 0.101 4.745 4.640 0.008 0.000 0.250 309 D C 0.237 176.592 176.300 0.091 0.000 1.264 309 D CA 0.336 54.499 54.000 0.272 0.000 0.911 309 D CB 0.589 41.520 40.800 0.217 0.000 1.056 309 D HN 0.530 nan 8.370 nan 0.000 0.499 310 R N 3.851 124.333 120.500 -0.030 0.000 2.617 310 R HA 0.078 4.423 4.340 0.008 0.000 0.432 310 R C 0.491 176.652 176.300 -0.231 0.000 1.018 310 R CA -0.396 55.633 56.100 -0.119 0.000 1.077 310 R CB -0.340 29.891 30.300 -0.115 0.000 1.394 310 R HN 0.178 nan 8.270 nan 0.000 0.608 311 I N 0.535 120.931 120.570 -0.290 0.000 2.454 311 I HA -0.165 4.010 4.170 0.008 0.000 0.254 311 I C 1.731 177.787 176.117 -0.102 0.000 1.156 311 I CA 1.047 62.145 61.300 -0.338 0.000 1.433 311 I CB 0.189 37.974 38.000 -0.359 0.000 1.082 311 I HN 0.273 nan 8.210 nan 0.000 0.432 312 V N 0.111 120.002 119.914 -0.039 0.000 2.667 312 V HA -0.220 3.905 4.120 0.008 0.000 0.252 312 V C 2.232 178.344 176.094 0.029 0.000 1.065 312 V CA 1.870 64.199 62.300 0.047 0.000 1.083 312 V CB -0.381 31.499 31.823 0.094 0.000 0.692 312 V HN 0.500 nan 8.190 nan 0.000 0.468 313 E N -0.845 119.259 120.200 -0.159 0.000 2.072 313 E HA -0.207 4.148 4.350 0.008 0.000 0.191 313 E C 2.272 178.896 176.600 0.039 0.000 0.985 313 E CA 1.637 57.821 56.400 -0.360 0.000 0.801 313 E CB -0.274 28.911 29.700 -0.858 0.000 0.750 313 E HN 0.694 nan 8.360 nan 0.000 0.452 314 C N 0.456 119.748 119.300 -0.014 0.000 2.429 314 C HA -0.158 4.307 4.460 0.008 0.000 0.277 314 C C 2.536 177.586 174.990 0.101 0.000 1.262 314 C CA 0.545 59.577 59.018 0.023 0.000 1.733 314 C CB -0.998 26.659 27.740 -0.138 0.000 2.010 314 C HN 0.484 nan 8.230 nan 0.000 0.483 315 Y N 0.169 120.465 120.300 -0.006 0.000 2.163 315 Y HA -0.220 4.335 4.550 0.008 0.000 0.288 315 Y C 2.521 178.430 175.900 0.015 0.000 1.136 315 Y CA 1.824 59.909 58.100 -0.025 0.000 1.147 315 Y CB -0.923 37.506 38.460 -0.053 0.000 0.987 315 Y HN 0.408 nan 8.280 nan 0.000 0.509 316 Y N -0.564 119.713 120.300 -0.037 0.000 2.139 316 Y HA -0.363 4.191 4.550 0.008 0.000 0.282 316 Y C 1.861 177.645 175.900 -0.194 0.000 1.179 316 Y CA 1.871 59.897 58.100 -0.124 0.000 1.161 316 Y CB -1.080 37.433 38.460 0.089 0.000 0.970 316 Y HN 0.286 nan 8.280 nan 0.000 0.511 317 W N 0.481 121.635 121.300 -0.244 0.000 2.321 317 W HA -0.307 4.358 4.660 0.007 0.000 0.306 317 W C 2.954 179.202 176.519 -0.451 0.000 1.217 317 W CA 3.242 60.403 57.345 -0.307 0.000 1.257 317 W CB -0.993 28.386 29.460 -0.135 0.000 1.145 317 W HN 0.285 nan 8.180 nan 0.000 0.509 318 T N -3.092 111.299 114.554 -0.271 0.000 2.915 318 T HA -0.207 4.148 4.350 0.008 0.000 0.269 318 T C 1.685 176.082 174.700 -0.506 0.000 1.071 318 T CA 1.896 63.771 62.100 -0.374 0.000 1.132 318 T CB -1.065 67.510 68.868 -0.488 0.000 0.878 318 T HN 0.234 nan 8.240 nan 0.000 0.479 319 T N -1.445 112.653 114.554 -0.761 0.000 2.977 319 T HA 0.141 4.496 4.350 0.008 0.000 0.271 319 T C 2.067 176.488 174.700 -0.466 0.000 1.105 319 T CA 1.119 62.777 62.100 -0.737 0.000 1.116 319 T CB -0.793 67.509 68.868 -0.943 0.000 0.878 319 T HN 0.511 nan 8.240 nan 0.000 0.509 320 G N 0.379 108.889 108.800 -0.483 0.000 2.651 320 G HA2 0.153 4.118 3.960 0.008 0.000 0.207 320 G HA3 0.153 4.118 3.960 0.008 0.000 0.207 320 G C 1.490 176.246 174.900 -0.239 0.000 1.131 320 G CA 0.411 45.272 45.100 -0.398 0.000 0.816 320 G HN 0.451 nan 8.290 nan 0.000 0.534 321 V N 0.825 120.629 119.914 -0.183 0.000 2.453 321 V HA 0.010 4.134 4.120 0.008 0.000 0.247 321 V C 1.006 177.037 176.094 -0.105 0.000 1.048 321 V CA 0.895 63.133 62.300 -0.103 0.000 1.049 321 V CB 0.097 31.895 31.823 -0.041 0.000 0.672 321 V HN 0.080 nan 8.190 nan 0.000 0.457 322 V N 1.885 121.729 119.914 -0.117 0.000 2.257 322 V HA 0.193 4.317 4.120 0.008 0.000 0.269 322 V C 1.273 177.343 176.094 -0.041 0.000 1.040 322 V CA -0.271 61.991 62.300 -0.063 0.000 0.813 322 V CB 0.769 32.564 31.823 -0.047 0.000 1.065 322 V HN 0.672 nan 8.190 nan 0.000 0.457 323 E N 3.941 124.119 120.200 -0.037 0.000 2.152 323 E HA -0.024 4.331 4.350 0.008 0.000 0.192 323 E C 0.656 177.236 176.600 -0.034 0.000 0.983 323 E CA 0.240 56.616 56.400 -0.040 0.000 0.818 323 E CB 0.284 29.950 29.700 -0.058 0.000 0.758 323 E HN 0.504 nan 8.360 nan 0.000 0.467 324 R N 1.460 121.940 120.500 -0.033 0.000 2.491 324 R HA 0.179 4.524 4.340 0.008 0.000 0.283 324 R C 1.043 177.239 176.300 -0.174 0.000 1.072 324 R CA 0.019 56.016 56.100 -0.172 0.000 1.048 324 R CB 0.530 30.582 30.300 -0.413 0.000 0.983 324 R HN 0.273 nan 8.270 nan 0.000 0.450 325 R N 1.433 121.812 120.500 -0.202 0.000 2.148 325 R HA -0.125 4.220 4.340 0.008 0.000 0.223 325 R C 1.960 178.171 176.300 -0.149 0.000 1.088 325 R CA 1.073 57.084 56.100 -0.147 0.000 0.985 325 R CB 0.064 30.251 30.300 -0.189 0.000 0.880 325 R HN 0.639 nan 8.270 nan 0.000 0.451 326 Q N 0.596 120.223 119.800 -0.289 0.000 2.436 326 Q HA -0.133 4.211 4.340 0.008 0.000 0.209 326 Q C 0.096 175.994 176.000 -0.170 0.000 0.965 326 Q CA 1.408 57.052 55.803 -0.264 0.000 0.910 326 Q CB -0.152 28.369 28.738 -0.362 0.000 0.980 326 Q HN 0.582 nan 8.270 nan 0.000 0.491 327 H N 0.439 119.474 119.070 -0.059 0.000 2.713 327 H HA 0.247 4.808 4.556 0.008 0.000 0.294 327 H C 1.451 176.807 175.328 0.047 0.000 1.366 327 H CA -0.323 55.711 56.048 -0.024 0.000 1.139 327 H CB 0.356 30.065 29.762 -0.088 0.000 1.487 327 H HN 0.430 nan 8.280 nan 0.000 0.504 328 G N 0.287 109.189 108.800 0.170 0.000 2.418 328 G HA2 -0.357 3.607 3.960 0.008 0.000 0.217 328 G HA3 -0.357 3.607 3.960 0.008 0.000 0.217 328 G C 1.360 176.355 174.900 0.158 0.000 1.158 328 G CA 0.440 45.640 45.100 0.166 0.000 0.771 328 G HN 0.530 nan 8.290 nan 0.000 0.545 329 Y N 1.507 121.860 120.300 0.088 0.000 2.207 329 Y HA -0.108 4.447 4.550 0.008 0.000 0.287 329 Y C 2.597 178.531 175.900 0.056 0.000 1.156 329 Y CA 2.116 60.257 58.100 0.069 0.000 1.182 329 Y CB 0.063 38.560 38.460 0.062 0.000 0.979 329 Y HN 0.293 nan 8.280 nan 0.000 0.521 330 E N -0.509 119.824 120.200 0.222 0.000 2.230 330 E HA -0.029 4.326 4.350 0.008 0.000 0.192 330 E C 2.203 178.799 176.600 -0.007 0.000 0.987 330 E CA 0.538 57.016 56.400 0.129 0.000 0.841 330 E CB -0.056 29.696 29.700 0.086 0.000 0.783 330 E HN 0.376 nan 8.360 nan 0.000 0.481 331 R N 0.071 120.569 120.500 -0.002 0.000 2.092 331 R HA -0.016 4.329 4.340 0.008 0.000 0.231 331 R C 2.101 178.366 176.300 -0.059 0.000 1.119 331 R CA 1.054 57.114 56.100 -0.066 0.000 0.970 331 R CB -0.223 30.052 30.300 -0.040 0.000 0.864 331 R HN 0.227 nan 8.270 nan 0.000 0.440 332 I N 0.501 121.032 120.570 -0.065 0.000 2.252 332 I HA -0.277 3.898 4.170 0.008 0.000 0.245 332 I C 2.695 178.646 176.117 -0.277 0.000 1.102 332 I CA 1.069 62.294 61.300 -0.125 0.000 1.385 332 I CB -0.215 37.661 38.000 -0.206 0.000 1.064 332 I HN 0.215 nan 8.210 nan 0.000 0.414 333 M N 0.675 120.066 119.600 -0.348 0.000 2.086 333 M HA -0.243 4.242 4.480 0.008 0.000 0.261 333 M C 2.303 178.490 176.300 -0.189 0.000 1.067 333 M CA 1.940 57.086 55.300 -0.257 0.000 1.116 333 M CB -0.082 32.460 32.600 -0.097 0.000 1.348 333 M HN 0.246 nan 8.290 nan 0.000 0.407 334 L N 0.464 121.612 121.223 -0.124 0.000 2.131 334 L HA -0.125 4.220 4.340 0.008 0.000 0.210 334 L C 2.053 178.818 176.870 -0.174 0.000 1.092 334 L CA 1.965 56.737 54.840 -0.114 0.000 0.759 334 L CB -1.001 41.002 42.059 -0.092 0.000 0.903 334 L HN 0.336 nan 8.230 nan 0.000 0.435 335 T N -0.508 113.940 114.554 -0.176 0.000 2.746 335 T HA -0.197 4.158 4.350 0.008 0.000 0.267 335 T C 1.856 176.400 174.700 -0.260 0.000 1.039 335 T CA 1.730 63.738 62.100 -0.152 0.000 1.142 335 T CB -0.115 68.742 68.868 -0.018 0.000 0.866 335 T HN 0.385 nan 8.240 nan 0.000 0.444 336 K N 0.653 120.768 120.400 -0.476 0.000 2.026 336 K HA 0.016 4.341 4.320 0.008 0.000 0.208 336 K C 2.260 178.507 176.600 -0.589 0.000 1.048 336 K CA 1.205 57.002 56.287 -0.816 0.000 0.929 336 K CB -0.386 31.191 32.500 -1.538 0.000 0.713 336 K HN 0.304 nan 8.250 nan 0.000 0.439 337 I N 1.829 122.085 120.570 -0.523 0.000 2.163 337 I HA -0.331 3.844 4.170 0.008 0.000 0.243 337 I C 1.928 178.010 176.117 -0.058 0.000 1.085 337 I CA 1.127 62.316 61.300 -0.184 0.000 1.347 337 I CB -0.466 37.536 38.000 0.003 0.000 1.044 337 I HN 0.198 nan 8.210 nan 0.000 0.408 338 N N 1.134 119.746 118.700 -0.146 0.000 2.061 338 N HA -0.191 4.553 4.740 0.008 0.000 0.193 338 N C 1.854 177.296 175.510 -0.112 0.000 1.030 338 N CA 1.860 54.811 53.050 -0.166 0.000 0.856 338 N CB -0.492 37.850 38.487 -0.241 0.000 1.023 338 N HN 0.414 nan 8.380 nan 0.000 0.424 339 A N 0.802 123.537 122.820 -0.141 0.000 1.898 339 A HA -0.013 4.312 4.320 0.008 0.000 0.216 339 A C 2.416 180.023 177.584 0.038 0.000 1.181 339 A CA 0.849 52.782 52.037 -0.174 0.000 0.620 339 A CB -0.649 18.164 19.000 -0.312 0.000 0.819 339 A HN 0.219 nan 8.150 nan 0.000 0.442 340 L N -0.678 120.619 121.223 0.122 0.000 2.056 340 L HA -0.131 4.214 4.340 0.008 0.000 0.207 340 L C 2.522 179.561 176.870 0.282 0.000 1.078 340 L CA 0.843 55.817 54.840 0.223 0.000 0.749 340 L CB -0.478 41.663 42.059 0.136 0.000 0.901 340 L HN 0.235 nan 8.230 nan 0.000 0.433 341 V N -0.551 119.531 119.914 0.281 0.000 2.295 341 V HA -0.296 3.829 4.120 0.008 0.000 0.246 341 V C 2.558 178.800 176.094 0.246 0.000 1.049 341 V CA 2.404 64.899 62.300 0.325 0.000 1.024 341 V CB -0.716 31.229 31.823 0.204 0.000 0.648 341 V HN 0.468 nan 8.190 nan 0.000 0.447 342 T N -0.512 114.124 114.554 0.137 0.000 2.720 342 T HA -0.206 4.149 4.350 0.008 0.000 0.268 342 T C 1.944 176.753 174.700 0.182 0.000 1.037 342 T CA 2.110 64.278 62.100 0.113 0.000 1.144 342 T CB -0.383 68.509 68.868 0.040 0.000 0.864 342 T HN 0.559 nan 8.240 nan 0.000 0.444 343 T N 2.098 116.787 114.554 0.225 0.000 2.708 343 T HA 0.029 4.384 4.350 0.008 0.000 0.266 343 T C 1.973 176.886 174.700 0.355 0.000 1.037 343 T CA 0.949 63.237 62.100 0.314 0.000 1.146 343 T CB -0.357 68.705 68.868 0.323 0.000 0.865 343 T HN 0.335 nan 8.240 nan 0.000 0.435 344 I N 1.087 121.858 120.570 0.334 0.000 2.252 344 I HA -0.145 4.030 4.170 0.008 0.000 0.245 344 I C 2.514 178.790 176.117 0.265 0.000 1.102 344 I CA 1.315 62.828 61.300 0.356 0.000 1.385 344 I CB -0.440 37.850 38.000 0.484 0.000 1.064 344 I HN 0.210 nan 8.210 nan 0.000 0.414 345 D N 1.339 121.793 120.400 0.091 0.000 2.133 345 D HA -0.246 4.398 4.640 0.008 0.000 0.195 345 D C 1.731 177.993 176.300 -0.063 0.000 0.997 345 D CA 1.586 55.401 54.000 -0.309 0.000 0.840 345 D CB -0.040 40.636 40.800 -0.206 0.000 0.947 345 D HN 0.180 nan 8.370 nan 0.000 0.452 346 D N -0.709 119.764 120.400 0.121 0.000 2.144 346 D HA -0.106 4.538 4.640 0.008 0.000 0.199 346 D C 2.256 178.662 176.300 0.176 0.000 0.984 346 D CA 0.481 54.605 54.000 0.206 0.000 0.834 346 D CB -0.245 40.812 40.800 0.428 0.000 0.955 346 D HN 0.146 nan 8.370 nan 0.000 0.465 347 V N 0.298 120.311 119.914 0.165 0.000 2.332 347 V HA -0.239 3.886 4.120 0.008 0.000 0.248 347 V C 2.065 178.098 176.094 -0.102 0.000 1.055 347 V CA 1.352 63.652 62.300 -0.000 0.000 1.038 347 V CB -0.483 31.347 31.823 0.012 0.000 0.651 347 V HN 0.113 nan 8.190 nan 0.000 0.450 348 F N 0.238 120.103 119.950 -0.142 0.000 2.367 348 F HA -0.045 4.487 4.527 0.008 0.000 0.298 348 F C 2.111 177.808 175.800 -0.171 0.000 1.094 348 F CA 1.577 59.489 58.000 -0.147 0.000 1.409 348 F CB -0.284 38.592 39.000 -0.207 0.000 1.064 348 F HN 0.245 nan 8.300 nan 0.000 0.528 349 D N -0.369 120.003 120.400 -0.046 0.000 2.123 349 D HA -0.123 4.521 4.640 0.008 0.000 0.200 349 D C 1.876 178.038 176.300 -0.229 0.000 0.976 349 D CA 1.501 55.417 54.000 -0.139 0.000 0.831 349 D CB 0.302 41.019 40.800 -0.138 0.000 0.974 349 D HN 0.346 nan 8.370 nan 0.000 0.469 350 I N -2.565 117.811 120.570 -0.323 0.000 4.787 350 I HA 0.012 4.186 4.170 0.008 0.000 0.309 350 I C 0.596 176.418 176.117 -0.492 0.000 1.169 350 I CA -0.248 60.783 61.300 -0.448 0.000 1.360 350 I CB 0.043 37.675 38.000 -0.613 0.000 1.591 350 I HN -0.142 nan 8.210 nan 0.000 0.480 351 Y N 2.193 122.309 120.300 -0.307 0.000 2.314 351 Y HA 0.226 4.781 4.550 0.008 0.000 0.293 351 Y C 1.745 177.418 175.900 -0.378 0.000 1.129 351 Y CA 0.991 58.826 58.100 -0.441 0.000 1.201 351 Y CB -0.798 37.138 38.460 -0.873 0.000 0.999 351 Y HN 0.171 nan 8.280 nan 0.000 0.541 352 G N 0.164 108.857 108.800 -0.178 0.000 2.444 352 G HA2 0.385 4.349 3.960 0.008 0.000 0.268 352 G HA3 0.385 4.349 3.960 0.008 0.000 0.268 352 G C -0.089 174.730 174.900 -0.136 0.000 1.203 352 G CA -0.285 44.744 45.100 -0.118 0.000 0.835 352 G HN 0.157 nan 8.290 nan 0.000 0.543 353 T N 0.204 114.706 114.554 -0.087 0.000 2.868 353 T HA 0.156 4.511 4.350 0.008 0.000 0.292 353 T C 1.524 176.144 174.700 -0.133 0.000 1.028 353 T CA -0.623 61.418 62.100 -0.099 0.000 1.059 353 T CB 1.255 70.083 68.868 -0.067 0.000 0.991 353 T HN 0.305 nan 8.240 nan 0.000 0.531 354 L N 0.955 122.077 121.223 -0.168 0.000 2.127 354 L HA -0.014 4.331 4.340 0.008 0.000 0.211 354 L C 2.618 179.406 176.870 -0.137 0.000 1.089 354 L CA 2.136 56.863 54.840 -0.188 0.000 0.757 354 L CB -1.156 40.698 42.059 -0.341 0.000 0.899 354 L HN 1.007 nan 8.230 nan 0.000 0.434 355 E N -0.486 119.642 120.200 -0.121 0.000 2.085 355 E HA -0.266 4.089 4.350 0.008 0.000 0.194 355 E C 1.866 178.440 176.600 -0.043 0.000 0.994 355 E CA 1.672 58.030 56.400 -0.070 0.000 0.801 355 E CB -0.133 29.533 29.700 -0.057 0.000 0.743 355 E HN 0.702 nan 8.360 nan 0.000 0.453 356 E N 0.442 120.614 120.200 -0.047 0.000 2.152 356 E HA -0.112 4.243 4.350 0.008 0.000 0.192 356 E C 2.313 178.883 176.600 -0.050 0.000 0.983 356 E CA 0.620 57.006 56.400 -0.023 0.000 0.818 356 E CB -0.003 29.713 29.700 0.026 0.000 0.758 356 E HN 0.355 nan 8.360 nan 0.000 0.467 357 L N 0.872 122.001 121.223 -0.156 0.000 2.079 357 L HA -0.240 4.104 4.340 0.008 0.000 0.210 357 L C 2.691 179.597 176.870 0.061 0.000 1.081 357 L CA 1.228 55.907 54.840 -0.268 0.000 0.752 357 L CB -0.369 41.461 42.059 -0.382 0.000 0.896 357 L HN 0.183 nan 8.230 nan 0.000 0.433 358 Q N 0.545 120.374 119.800 0.048 0.000 2.119 358 Q HA -0.138 4.207 4.340 0.008 0.000 0.201 358 Q C 2.166 178.222 176.000 0.094 0.000 0.972 358 Q CA 1.489 57.346 55.803 0.090 0.000 0.847 358 Q CB -0.223 28.538 28.738 0.039 0.000 0.903 358 Q HN 0.444 nan 8.270 nan 0.000 0.433 359 L N -0.665 120.596 121.223 0.064 0.000 2.083 359 L HA -0.127 4.218 4.340 0.008 0.000 0.209 359 L C 2.123 179.023 176.870 0.050 0.000 1.083 359 L CA 1.078 55.937 54.840 0.032 0.000 0.752 359 L CB -0.490 41.572 42.059 0.005 0.000 0.899 359 L HN 0.264 nan 8.230 nan 0.000 0.433 360 F N 0.906 120.857 119.950 0.000 0.000 2.102 360 F HA -0.240 4.291 4.527 0.008 0.000 0.298 360 F C 2.555 178.470 175.800 0.193 0.000 1.105 360 F CA 2.050 60.099 58.000 0.081 0.000 1.239 360 F CB -0.390 38.689 39.000 0.132 0.000 0.991 360 F HN -0.034 nan 8.300 nan 0.000 0.474 361 T N -0.919 113.855 114.554 0.367 0.000 2.720 361 T HA -0.192 4.163 4.350 0.008 0.000 0.268 361 T C 1.871 176.639 174.700 0.114 0.000 1.037 361 T CA 2.048 64.316 62.100 0.281 0.000 1.144 361 T CB -0.722 68.320 68.868 0.290 0.000 0.864 361 T HN 0.278 nan 8.240 nan 0.000 0.444 362 T N 1.935 116.526 114.554 0.062 0.000 2.788 362 T HA 0.013 4.367 4.350 0.008 0.000 0.268 362 T C 2.421 177.102 174.700 -0.032 0.000 1.044 362 T CA 1.057 63.166 62.100 0.015 0.000 1.139 362 T CB -0.524 68.342 68.868 -0.004 0.000 0.867 362 T HN 0.444 nan 8.240 nan 0.000 0.454 363 A N 1.799 124.540 122.820 -0.131 0.000 1.877 363 A HA -0.046 4.278 4.320 0.008 0.000 0.216 363 A C 2.231 179.791 177.584 -0.040 0.000 1.186 363 A CA 1.093 52.966 52.037 -0.273 0.000 0.620 363 A CB -0.675 17.944 19.000 -0.637 0.000 0.822 363 A HN 0.380 nan 8.150 nan 0.000 0.443 364 I N 0.008 120.620 120.570 0.069 0.000 2.264 364 I HA -0.267 3.907 4.170 0.008 0.000 0.248 364 I C 2.565 178.901 176.117 0.365 0.000 1.111 364 I CA 1.588 63.115 61.300 0.379 0.000 1.382 364 I CB -1.515 36.658 38.000 0.288 0.000 1.060 364 I HN 0.496 nan 8.210 nan 0.000 0.418 365 Q N 0.125 120.034 119.800 0.182 0.000 2.084 365 Q HA -0.181 4.164 4.340 0.008 0.000 0.202 365 Q C 2.380 178.476 176.000 0.160 0.000 0.978 365 Q CA 1.440 57.322 55.803 0.132 0.000 0.844 365 Q CB -0.070 28.711 28.738 0.071 0.000 0.898 365 Q HN 0.450 nan 8.270 nan 0.000 0.426 366 R N -0.618 119.969 120.500 0.144 0.000 2.115 366 R HA -0.106 4.239 4.340 0.008 0.000 0.226 366 R C 0.325 176.789 176.300 0.274 0.000 1.100 366 R CA 0.358 56.537 56.100 0.132 0.000 0.980 366 R CB -0.035 30.281 30.300 0.026 0.000 0.875 366 R HN 0.379 nan 8.270 nan 0.000 0.445 367 W N 2.801 124.142 121.300 0.069 0.000 6.486 367 W HA -0.271 4.394 4.660 0.008 0.000 0.411 367 W C -1.358 175.241 176.519 0.134 0.000 1.595 367 W CA 0.977 58.420 57.345 0.163 0.000 1.075 367 W CB -1.146 28.438 29.460 0.207 0.000 2.798 367 W HN 0.336 nan 8.180 nan 0.000 1.534 368 D N -1.363 118.966 120.400 -0.119 0.000 2.837 368 D HA 0.411 5.056 4.640 0.008 0.000 0.294 368 D C 0.757 176.810 176.300 -0.413 0.000 1.158 368 D CA -0.625 53.270 54.000 -0.175 0.000 1.073 368 D CB -0.161 40.619 40.800 -0.034 0.000 1.419 368 D HN -0.161 nan 8.370 nan 0.000 0.584 369 I N -0.567 119.869 120.570 -0.225 0.000 3.265 369 I HA 0.025 4.200 4.170 0.008 0.000 0.282 369 I C 1.920 177.928 176.117 -0.183 0.000 1.207 369 I CA 0.627 61.802 61.300 -0.209 0.000 1.449 369 I CB -0.642 37.308 38.000 -0.082 0.000 1.121 369 I HN 0.544 nan 8.210 nan 0.000 0.442 370 E N 1.694 121.808 120.200 -0.143 0.000 2.097 370 E HA -0.204 4.151 4.350 0.008 0.000 0.196 370 E C 2.142 178.635 176.600 -0.178 0.000 1.000 370 E CA 1.806 58.130 56.400 -0.126 0.000 0.804 370 E CB -0.094 29.553 29.700 -0.088 0.000 0.740 370 E HN 0.199 nan 8.360 nan 0.000 0.454 371 S N -0.078 115.473 115.700 -0.249 0.000 2.465 371 S HA -0.153 4.322 4.470 0.008 0.000 0.241 371 S C 1.655 176.011 174.600 -0.407 0.000 1.000 371 S CA 1.097 59.095 58.200 -0.337 0.000 0.964 371 S CB -0.246 62.679 63.200 -0.458 0.000 0.763 371 S HN 0.328 nan 8.310 nan 0.000 0.512 372 M N 1.337 120.713 119.600 -0.374 0.000 2.144 372 M HA -0.142 4.342 4.480 0.008 0.000 0.260 372 M C 1.825 178.006 176.300 -0.199 0.000 1.067 372 M CA 1.448 56.570 55.300 -0.298 0.000 1.095 372 M CB -0.993 31.494 32.600 -0.188 0.000 1.365 372 M HN 0.294 nan 8.290 nan 0.000 0.406 373 K N -0.051 120.254 120.400 -0.159 0.000 2.218 373 K HA -0.213 4.112 4.320 0.008 0.000 0.205 373 K C 1.860 178.396 176.600 -0.106 0.000 1.046 373 K CA 1.283 57.504 56.287 -0.110 0.000 0.933 373 K CB -0.138 32.307 32.500 -0.091 0.000 0.728 373 K HN 0.341 nan 8.250 nan 0.000 0.454 374 Q N -0.020 119.697 119.800 -0.138 0.000 2.408 374 Q HA 0.164 4.509 4.340 0.008 0.000 0.205 374 Q C -0.137 175.798 176.000 -0.108 0.000 0.919 374 Q CA 0.308 56.043 55.803 -0.113 0.000 0.932 374 Q CB 0.416 29.080 28.738 -0.125 0.000 1.058 374 Q HN 0.183 nan 8.270 nan 0.000 0.517 375 L N 1.926 123.068 121.223 -0.135 0.000 2.334 375 L HA 0.481 4.826 4.340 0.008 0.000 0.275 375 L C -2.152 174.671 176.870 -0.078 0.000 1.036 375 L CA -2.383 52.389 54.840 -0.114 0.000 0.807 375 L CB 0.966 42.930 42.059 -0.158 0.000 1.231 375 L HN -0.070 nan 8.230 nan 0.000 0.438 376 P HA 0.201 nan 4.420 nan 0.000 0.274 376 P C -2.346 174.949 177.300 -0.009 0.000 1.231 376 P CA -1.653 61.449 63.100 0.003 0.000 0.790 376 P CB 0.492 32.250 31.700 0.097 0.000 0.951 377 P HA -0.233 nan 4.420 nan 0.000 0.217 377 P C 1.581 178.938 177.300 0.096 0.000 1.158 377 P CA 1.916 65.054 63.100 0.064 0.000 0.887 377 P CB -0.745 31.001 31.700 0.076 0.000 0.792 378 Y N -2.073 118.259 120.300 0.053 0.000 2.274 378 Y HA -0.056 4.498 4.550 0.008 0.000 0.290 378 Y C 2.060 178.038 175.900 0.130 0.000 1.145 378 Y CA 1.132 59.283 58.100 0.085 0.000 1.203 378 Y CB -1.451 37.077 38.460 0.113 0.000 0.984 378 Y HN -0.112 nan 8.280 nan 0.000 0.533 379 M N 0.176 119.409 119.600 -0.613 0.000 2.388 379 M HA -0.112 4.372 4.480 0.008 0.000 0.265 379 M C 2.088 178.426 176.300 0.063 0.000 1.088 379 M CA 1.185 56.287 55.300 -0.330 0.000 1.134 379 M CB -0.168 32.206 32.600 -0.375 0.000 1.384 379 M HN 0.393 nan 8.290 nan 0.000 0.447 380 Q N 0.412 120.208 119.800 -0.007 0.000 2.084 380 Q HA -0.181 4.164 4.340 0.008 0.000 0.202 380 Q C 2.050 178.116 176.000 0.110 0.000 0.978 380 Q CA 1.450 57.275 55.803 0.036 0.000 0.844 380 Q CB -0.186 28.546 28.738 -0.009 0.000 0.898 380 Q HN 0.535 nan 8.270 nan 0.000 0.426 381 I N -0.113 120.506 120.570 0.083 0.000 2.353 381 I HA -0.268 3.906 4.170 0.008 0.000 0.248 381 I C 1.883 178.073 176.117 0.120 0.000 1.119 381 I CA 0.781 62.127 61.300 0.077 0.000 1.417 381 I CB 0.059 38.080 38.000 0.035 0.000 1.078 381 I HN 0.299 nan 8.210 nan 0.000 0.421 382 C N 0.004 119.413 119.300 0.182 0.000 2.429 382 C HA -0.202 4.263 4.460 0.008 0.000 0.277 382 C C 2.621 177.814 174.990 0.338 0.000 1.262 382 C CA 0.912 60.081 59.018 0.252 0.000 1.733 382 C CB -1.287 26.619 27.740 0.277 0.000 2.010 382 C HN 0.647 nan 8.230 nan 0.000 0.483 383 Y N 1.283 121.753 120.300 0.283 0.000 2.097 383 Y HA -0.191 4.364 4.550 0.008 0.000 0.282 383 Y C 2.283 178.200 175.900 0.027 0.000 1.152 383 Y CA 1.737 59.920 58.100 0.138 0.000 1.136 383 Y CB -0.536 37.878 38.460 -0.076 0.000 0.975 383 Y HN 0.195 nan 8.280 nan 0.000 0.498 384 L N 0.544 121.839 121.223 0.119 0.000 2.141 384 L HA -0.042 4.303 4.340 0.008 0.000 0.209 384 L C 2.454 179.346 176.870 0.037 0.000 1.094 384 L CA 1.901 56.764 54.840 0.037 0.000 0.763 384 L CB -1.302 40.813 42.059 0.095 0.000 0.908 384 L HN 0.331 nan 8.230 nan 0.000 0.437 385 A N -0.671 122.188 122.820 0.066 0.000 1.877 385 A HA -0.221 4.104 4.320 0.008 0.000 0.216 385 A C 2.234 179.900 177.584 0.137 0.000 1.186 385 A CA 1.969 54.066 52.037 0.100 0.000 0.620 385 A CB -0.989 18.066 19.000 0.091 0.000 0.822 385 A HN 0.459 nan 8.150 nan 0.000 0.443 386 L N -1.881 119.381 121.223 0.064 0.000 2.093 386 L HA -0.047 4.297 4.340 0.008 0.000 0.208 386 L C 2.151 178.972 176.870 -0.082 0.000 1.085 386 L CA 2.127 56.962 54.840 -0.007 0.000 0.755 386 L CB -0.647 41.369 42.059 -0.072 0.000 0.904 386 L HN 0.382 nan 8.230 nan 0.000 0.435 387 F N 0.306 119.978 119.950 -0.464 0.000 2.163 387 F HA -0.131 4.401 4.527 0.008 0.000 0.297 387 F C 2.202 177.789 175.800 -0.354 0.000 1.094 387 F CA 1.472 59.043 58.000 -0.715 0.000 1.290 387 F CB -0.403 37.987 39.000 -1.015 0.000 1.017 387 F HN 0.211 nan 8.300 nan 0.000 0.483 388 N N 0.006 118.619 118.700 -0.146 0.000 2.142 388 N HA -0.195 4.549 4.740 0.008 0.000 0.186 388 N C 1.812 177.291 175.510 -0.051 0.000 1.023 388 N CA 1.448 54.430 53.050 -0.114 0.000 0.852 388 N CB -0.940 37.566 38.487 0.032 0.000 0.998 388 N HN 0.412 nan 8.380 nan 0.000 0.424 389 F N 1.506 121.436 119.950 -0.033 0.000 2.102 389 F HA -0.117 4.414 4.527 0.008 0.000 0.298 389 F C 1.988 177.765 175.800 -0.039 0.000 1.105 389 F CA 1.023 59.024 58.000 0.002 0.000 1.239 389 F CB -0.489 38.532 39.000 0.037 0.000 0.991 389 F HN -0.197 nan 8.300 nan 0.000 0.474 390 V N 1.130 120.815 119.914 -0.383 0.000 2.427 390 V HA -0.283 3.842 4.120 0.008 0.000 0.248 390 V C 2.112 178.095 176.094 -0.185 0.000 1.051 390 V CA 2.051 64.187 62.300 -0.274 0.000 1.048 390 V CB -0.899 30.968 31.823 0.074 0.000 0.666 390 V HN 0.368 nan 8.190 nan 0.000 0.456 391 N N 0.029 118.562 118.700 -0.278 0.000 2.309 391 N HA -0.159 4.586 4.740 0.008 0.000 0.182 391 N C 1.862 177.291 175.510 -0.135 0.000 1.018 391 N CA 1.265 54.169 53.050 -0.243 0.000 0.876 391 N CB -0.182 38.026 38.487 -0.464 0.000 0.972 391 N HN 0.682 nan 8.380 nan 0.000 0.434 392 E N 0.125 120.221 120.200 -0.173 0.000 2.072 392 E HA -0.097 4.258 4.350 0.008 0.000 0.191 392 E C 1.518 178.093 176.600 -0.043 0.000 0.985 392 E CA 0.767 57.118 56.400 -0.082 0.000 0.801 392 E CB 0.123 29.776 29.700 -0.078 0.000 0.750 392 E HN 0.065 nan 8.360 nan 0.000 0.452 393 M N 0.622 120.109 119.600 -0.188 0.000 2.117 393 M HA -0.095 4.389 4.480 0.008 0.000 0.262 393 M C 2.418 178.730 176.300 0.019 0.000 1.065 393 M CA 1.509 56.769 55.300 -0.066 0.000 1.114 393 M CB -1.232 31.316 32.600 -0.088 0.000 1.361 393 M HN 0.246 nan 8.290 nan 0.000 0.408 394 A N -0.992 121.824 122.820 -0.007 0.000 1.902 394 A HA -0.217 4.108 4.320 0.008 0.000 0.217 394 A C 2.181 179.743 177.584 -0.036 0.000 1.181 394 A CA 1.361 53.370 52.037 -0.046 0.000 0.623 394 A CB -1.140 17.830 19.000 -0.051 0.000 0.818 394 A HN 0.494 nan 8.150 nan 0.000 0.443 395 Y N 1.202 121.454 120.300 -0.079 0.000 2.128 395 Y HA -0.255 4.300 4.550 0.008 0.000 0.284 395 Y C 1.937 177.808 175.900 -0.048 0.000 1.154 395 Y CA 2.165 60.227 58.100 -0.063 0.000 1.149 395 Y CB -0.182 38.242 38.460 -0.060 0.000 0.976 395 Y HN 0.361 nan 8.280 nan 0.000 0.505 396 D N -0.913 119.539 120.400 0.087 0.000 2.123 396 D HA -0.174 4.470 4.640 0.008 0.000 0.196 396 D C 2.132 178.383 176.300 -0.083 0.000 0.992 396 D CA 2.044 56.049 54.000 0.008 0.000 0.833 396 D CB -0.584 40.220 40.800 0.006 0.000 0.954 396 D HN 0.360 nan 8.370 nan 0.000 0.455 397 T N 0.926 115.443 114.554 -0.063 0.000 2.821 397 T HA -0.102 4.253 4.350 0.008 0.000 0.267 397 T C 1.872 176.531 174.700 -0.068 0.000 1.046 397 T CA 0.376 62.453 62.100 -0.039 0.000 1.139 397 T CB -0.234 68.624 68.868 -0.016 0.000 0.871 397 T HN 0.028 nan 8.240 nan 0.000 0.454 398 L N 1.440 122.568 121.223 -0.159 0.000 2.027 398 L HA 0.058 4.403 4.340 0.008 0.000 0.206 398 L C 2.494 179.232 176.870 -0.221 0.000 1.074 398 L CA 1.732 56.454 54.840 -0.196 0.000 0.745 398 L CB -0.549 41.333 42.059 -0.295 0.000 0.898 398 L HN 0.054 nan 8.230 nan 0.000 0.433 399 R N -0.633 119.670 120.500 -0.329 0.000 2.070 399 R HA -0.165 4.180 4.340 0.008 0.000 0.233 399 R C 1.816 178.044 176.300 -0.121 0.000 1.137 399 R CA 2.054 58.002 56.100 -0.254 0.000 0.945 399 R CB -0.348 29.796 30.300 -0.260 0.000 0.845 399 R HN 0.419 nan 8.270 nan 0.000 0.430 400 D N -0.169 120.174 120.400 -0.095 0.000 2.194 400 D HA -0.061 4.583 4.640 0.008 0.000 0.204 400 D C 1.031 177.309 176.300 -0.037 0.000 0.964 400 D CA 1.276 55.242 54.000 -0.058 0.000 0.846 400 D CB 0.200 40.962 40.800 -0.063 0.000 0.962 400 D HN 0.234 nan 8.370 nan 0.000 0.490 401 K N -0.987 119.400 120.400 -0.022 0.000 2.477 401 K HA 0.262 4.587 4.320 0.008 0.000 0.208 401 K C 0.629 177.261 176.600 0.054 0.000 1.117 401 K CA 0.169 56.464 56.287 0.014 0.000 1.039 401 K CB 1.763 34.279 32.500 0.027 0.000 0.937 401 K HN 0.017 nan 8.250 nan 0.000 0.570 402 G N 2.106 110.916 108.800 0.017 0.000 2.341 402 G HA2 -0.298 3.667 3.960 0.008 0.000 0.292 402 G HA3 -0.298 3.667 3.960 0.008 0.000 0.292 402 G C -0.412 174.544 174.900 0.094 0.000 1.021 402 G CA 0.451 45.561 45.100 0.017 0.000 0.905 402 G HN 0.306 nan 8.290 nan 0.000 0.508 403 F N 0.234 120.150 119.950 -0.056 0.000 2.540 403 F HA 0.585 5.117 4.527 0.008 0.000 0.317 403 F C -0.450 175.306 175.800 -0.073 0.000 1.104 403 F CA -1.779 56.203 58.000 -0.029 0.000 0.913 403 F CB 2.082 41.094 39.000 0.020 0.000 1.170 403 F HN 0.003 nan 8.300 nan 0.000 0.450 404 D N 2.645 122.607 120.400 -0.729 0.000 2.428 404 D HA 0.159 4.804 4.640 0.008 0.000 0.221 404 D C 0.407 176.425 176.300 -0.470 0.000 1.123 404 D CA -0.023 53.687 54.000 -0.483 0.000 0.869 404 D CB 0.963 41.527 40.800 -0.394 0.000 1.032 404 D HN 0.472 nan 8.370 nan 0.000 0.506 405 S N 1.109 116.645 115.700 -0.274 0.000 2.605 405 S HA -0.075 4.400 4.470 0.008 0.000 0.217 405 S C 1.758 176.250 174.600 -0.180 0.000 0.958 405 S CA 0.372 58.388 58.200 -0.307 0.000 0.919 405 S CB -0.355 62.147 63.200 -1.163 0.000 0.780 405 S HN 0.501 nan 8.310 nan 0.000 0.507 406 T N 0.996 115.455 114.554 -0.158 0.000 2.684 406 T HA -0.055 4.300 4.350 0.008 0.000 0.267 406 T C -0.519 174.086 174.700 -0.158 0.000 1.036 406 T CA 1.396 63.434 62.100 -0.104 0.000 1.148 406 T CB -2.207 66.631 68.868 -0.051 0.000 0.863 406 T HN 0.354 nan 8.240 nan 0.000 0.436 407 P HA -0.138 nan 4.420 nan 0.000 0.215 407 P C 1.056 178.097 177.300 -0.430 0.000 1.157 407 P CA 1.488 64.354 63.100 -0.390 0.000 0.874 407 P CB -0.363 30.988 31.700 -0.583 0.000 0.790 408 Y N -0.528 119.640 120.300 -0.219 0.000 2.163 408 Y HA -0.089 4.466 4.550 0.008 0.000 0.288 408 Y C 2.721 178.504 175.900 -0.194 0.000 1.136 408 Y CA 0.887 58.781 58.100 -0.343 0.000 1.147 408 Y CB -1.534 36.659 38.460 -0.445 0.000 0.987 408 Y HN -0.199 nan 8.280 nan 0.000 0.509 409 L N -0.311 120.925 121.223 0.023 0.000 2.046 409 L HA -0.232 4.113 4.340 0.008 0.000 0.208 409 L C 2.674 179.539 176.870 -0.007 0.000 1.077 409 L CA 1.532 56.405 54.840 0.055 0.000 0.747 409 L CB -0.516 41.570 42.059 0.045 0.000 0.896 409 L HN 0.159 nan 8.230 nan 0.000 0.432 410 R N 0.791 121.124 120.500 -0.279 0.000 2.091 410 R HA -0.236 4.109 4.340 0.008 0.000 0.238 410 R C 2.361 178.443 176.300 -0.364 0.000 1.136 410 R CA 1.808 57.514 56.100 -0.656 0.000 0.959 410 R CB -0.108 29.785 30.300 -0.678 0.000 0.856 410 R HN 0.206 nan 8.270 nan 0.000 0.437 411 K N 0.245 120.518 120.400 -0.213 0.000 2.020 411 K HA -0.166 4.158 4.320 0.008 0.000 0.212 411 K C 1.982 178.558 176.600 -0.040 0.000 1.050 411 K CA 2.268 58.489 56.287 -0.110 0.000 0.929 411 K CB -0.210 32.239 32.500 -0.085 0.000 0.714 411 K HN 0.249 nan 8.250 nan 0.000 0.443 412 V N -2.210 117.699 119.914 -0.008 0.000 2.453 412 V HA -0.138 3.987 4.120 0.008 0.000 0.247 412 V C 1.778 177.711 176.094 -0.267 0.000 1.048 412 V CA 1.386 63.627 62.300 -0.098 0.000 1.049 412 V CB -1.087 30.662 31.823 -0.123 0.000 0.672 412 V HN 0.434 nan 8.190 nan 0.000 0.457 413 W N 0.145 121.374 121.300 -0.117 0.000 2.436 413 W HA 0.068 4.733 4.660 0.009 0.000 0.284 413 W C 2.588 179.027 176.519 -0.133 0.000 1.225 413 W CA 1.411 58.694 57.345 -0.105 0.000 1.271 413 W CB -0.416 28.985 29.460 -0.098 0.000 1.114 413 W HN 0.050 nan 8.180 nan 0.000 0.559 414 V N 0.480 120.403 119.914 0.015 0.000 2.343 414 V HA -0.226 3.899 4.120 0.008 0.000 0.247 414 V C 2.376 178.434 176.094 -0.059 0.000 1.051 414 V CA 2.163 64.458 62.300 -0.008 0.000 1.036 414 V CB -1.464 30.324 31.823 -0.058 0.000 0.654 414 V HN 0.352 nan 8.190 nan 0.000 0.451 415 G N -0.377 108.360 108.800 -0.106 0.000 2.422 415 G HA2 -0.249 3.716 3.960 0.008 0.000 0.218 415 G HA3 -0.249 3.716 3.960 0.008 0.000 0.218 415 G C 1.581 176.310 174.900 -0.285 0.000 1.146 415 G CA 1.132 46.132 45.100 -0.167 0.000 0.769 415 G HN 0.452 nan 8.290 nan 0.000 0.547 416 L N 0.569 121.588 121.223 -0.340 0.000 1.994 416 L HA 0.004 4.349 4.340 0.008 0.000 0.208 416 L C 2.532 178.986 176.870 -0.694 0.000 1.071 416 L CA 1.393 55.903 54.840 -0.551 0.000 0.745 416 L CB -0.356 41.381 42.059 -0.537 0.000 0.892 416 L HN 0.072 nan 8.230 nan 0.000 0.431 417 I N 0.164 120.509 120.570 -0.376 0.000 2.208 417 I HA -0.263 3.912 4.170 0.008 0.000 0.245 417 I C 2.550 178.525 176.117 -0.237 0.000 1.097 417 I CA 1.363 62.485 61.300 -0.297 0.000 1.363 417 I CB -1.442 36.624 38.000 0.109 0.000 1.051 417 I HN 0.436 nan 8.210 nan 0.000 0.413 418 E N 0.516 120.631 120.200 -0.142 0.000 2.153 418 E HA -0.180 4.175 4.350 0.008 0.000 0.194 418 E C 2.222 178.728 176.600 -0.157 0.000 0.988 418 E CA 1.582 57.928 56.400 -0.090 0.000 0.811 418 E CB -0.126 29.529 29.700 -0.075 0.000 0.746 418 E HN 0.572 nan 8.360 nan 0.000 0.466 419 S N -0.049 115.495 115.700 -0.259 0.000 2.436 419 S HA -0.120 4.355 4.470 0.008 0.000 0.228 419 S C 1.818 176.321 174.600 -0.161 0.000 1.014 419 S CA 0.384 58.424 58.200 -0.267 0.000 0.950 419 S CB -0.270 62.727 63.200 -0.338 0.000 0.784 419 S HN 0.185 nan 8.310 nan 0.000 0.504 420 Y N 1.385 121.501 120.300 -0.307 0.000 2.200 420 Y HA 0.155 4.709 4.550 0.008 0.000 0.290 420 Y C 2.333 178.168 175.900 -0.108 0.000 1.137 420 Y CA 0.113 58.007 58.100 -0.342 0.000 1.163 420 Y CB -1.142 36.761 38.460 -0.929 0.000 0.988 420 Y HN 0.338 nan 8.280 nan 0.000 0.518 421 L N 0.022 121.321 121.223 0.127 0.000 2.083 421 L HA -0.155 4.189 4.340 0.008 0.000 0.209 421 L C 2.092 178.978 176.870 0.026 0.000 1.083 421 L CA 1.431 56.422 54.840 0.252 0.000 0.752 421 L CB -0.808 41.403 42.059 0.252 0.000 0.899 421 L HN 0.139 nan 8.230 nan 0.000 0.433 422 I N -0.643 119.831 120.570 -0.159 0.000 2.226 422 I HA -0.299 3.875 4.170 0.008 0.000 0.245 422 I C 2.350 178.048 176.117 -0.698 0.000 1.100 422 I CA 1.545 62.568 61.300 -0.461 0.000 1.374 422 I CB -0.245 37.406 38.000 -0.582 0.000 1.057 422 I HN 0.354 nan 8.210 nan 0.000 0.413 423 E N 0.562 120.510 120.200 -0.421 0.000 2.152 423 E HA -0.144 4.211 4.350 0.008 0.000 0.192 423 E C 2.301 178.992 176.600 0.153 0.000 0.983 423 E CA 0.994 57.316 56.400 -0.130 0.000 0.818 423 E CB -0.079 29.650 29.700 0.049 0.000 0.758 423 E HN 0.488 nan 8.360 nan 0.000 0.467 424 A N 1.502 124.418 122.820 0.160 0.000 1.933 424 A HA -0.207 4.117 4.320 0.008 0.000 0.218 424 A C 1.921 179.679 177.584 0.289 0.000 1.175 424 A CA 1.323 53.509 52.037 0.248 0.000 0.628 424 A CB -0.194 18.952 19.000 0.243 0.000 0.814 424 A HN 0.031 nan 8.150 nan 0.000 0.444 425 K N -1.390 119.125 120.400 0.193 0.000 2.057 425 K HA -0.153 4.172 4.320 0.008 0.000 0.206 425 K C 1.872 178.704 176.600 0.388 0.000 1.050 425 K CA 1.278 57.714 56.287 0.249 0.000 0.935 425 K CB -0.228 32.346 32.500 0.123 0.000 0.715 425 K HN 0.654 nan 8.250 nan 0.000 0.439 426 W N 0.450 121.894 121.300 0.239 0.000 2.333 426 W HA -0.229 4.437 4.660 0.009 0.000 0.316 426 W C 2.250 178.929 176.519 0.266 0.000 1.215 426 W CA 0.774 58.276 57.345 0.260 0.000 1.278 426 W CB -1.394 28.250 29.460 0.307 0.000 1.154 426 W HN 0.142 nan 8.180 nan 0.000 0.486 427 Y N -0.163 120.388 120.300 0.418 0.000 2.128 427 Y HA -0.348 4.207 4.550 0.007 0.000 0.284 427 Y C 2.695 178.740 175.900 0.243 0.000 1.154 427 Y CA 2.335 60.599 58.100 0.273 0.000 1.149 427 Y CB -1.373 37.219 38.460 0.221 0.000 0.976 427 Y HN 0.020 nan 8.280 nan 0.000 0.505 428 Y N 0.997 121.340 120.300 0.072 0.000 2.242 428 Y HA -0.101 4.454 4.550 0.008 0.000 0.291 428 Y C 1.880 177.756 175.900 -0.039 0.000 1.137 428 Y CA 1.917 59.984 58.100 -0.055 0.000 1.181 428 Y CB -0.319 38.176 38.460 0.058 0.000 0.989 428 Y HN 0.064 nan 8.280 nan 0.000 0.527 429 K N -0.471 119.898 120.400 -0.053 0.000 2.426 429 K HA 0.199 4.524 4.320 0.008 0.000 0.193 429 K C 1.124 177.679 176.600 -0.073 0.000 1.028 429 K CA 0.570 56.773 56.287 -0.140 0.000 1.047 429 K CB 0.000 32.547 32.500 0.078 0.000 0.821 429 K HN 0.464 nan 8.250 nan 0.000 0.513 430 G N 2.234 111.007 108.800 -0.045 0.000 2.160 430 G HA2 -0.300 3.664 3.960 0.008 0.000 0.251 430 G HA3 -0.300 3.664 3.960 0.008 0.000 0.251 430 G C -0.356 174.561 174.900 0.027 0.000 1.008 430 G CA 0.308 45.382 45.100 -0.043 0.000 0.724 430 G HN 0.558 nan 8.290 nan 0.000 0.514 431 H N 0.689 119.767 119.070 0.012 0.000 2.690 431 H HA 0.557 5.118 4.556 0.008 0.000 0.314 431 H C 0.088 175.323 175.328 -0.155 0.000 1.069 431 H CA 0.450 56.462 56.048 -0.061 0.000 1.436 431 H CB 0.701 30.445 29.762 -0.030 0.000 1.462 431 H HN 0.050 nan 8.280 nan 0.000 0.511 432 K N 7.511 127.480 120.400 -0.719 0.000 2.419 432 K HA 0.267 4.592 4.320 0.008 0.000 0.244 432 K C -2.609 173.536 176.600 -0.757 0.000 1.045 432 K CA -1.722 54.233 56.287 -0.553 0.000 1.004 432 K CB 0.332 32.641 32.500 -0.320 0.000 1.376 432 K HN 0.704 nan 8.250 nan 0.000 0.460 433 P HA 0.044 nan 4.420 nan 0.000 0.266 433 P C -0.225 176.905 177.300 -0.283 0.000 1.195 433 P CA -0.039 62.694 63.100 -0.612 0.000 0.768 433 P CB 0.433 31.609 31.700 -0.874 0.000 0.838 434 S N 2.831 118.443 115.700 -0.147 0.000 2.559 434 S HA -0.039 4.435 4.470 0.008 0.000 0.282 434 S C 1.603 176.245 174.600 0.069 0.000 1.336 434 S CA -0.705 57.475 58.200 -0.033 0.000 1.037 434 S CB 0.100 63.309 63.200 0.015 0.000 0.853 434 S HN 0.479 nan 8.310 nan 0.000 0.523 435 L N 1.064 122.350 121.223 0.105 0.000 2.051 435 L HA -0.239 4.106 4.340 0.008 0.000 0.214 435 L C 2.644 179.668 176.870 0.257 0.000 1.076 435 L CA 2.541 57.513 54.840 0.221 0.000 0.758 435 L CB -0.596 41.621 42.059 0.262 0.000 0.890 435 L HN 1.029 nan 8.230 nan 0.000 0.433 436 E N -0.217 120.094 120.200 0.184 0.000 2.046 436 E HA -0.298 4.056 4.350 0.008 0.000 0.190 436 E C 2.028 178.740 176.600 0.187 0.000 0.982 436 E CA 1.327 57.831 56.400 0.172 0.000 0.800 436 E CB -0.214 29.564 29.700 0.130 0.000 0.756 436 E HN 0.534 nan 8.360 nan 0.000 0.449 437 E N -0.580 119.723 120.200 0.172 0.000 2.085 437 E HA -0.261 4.094 4.350 0.008 0.000 0.194 437 E C 1.966 178.747 176.600 0.302 0.000 0.994 437 E CA 1.341 57.866 56.400 0.208 0.000 0.801 437 E CB -0.302 29.485 29.700 0.145 0.000 0.743 437 E HN 0.446 nan 8.360 nan 0.000 0.453 438 Y N 0.577 120.956 120.300 0.133 0.000 2.114 438 Y HA -0.220 4.334 4.550 0.007 0.000 0.284 438 Y C 2.161 178.229 175.900 0.280 0.000 1.143 438 Y CA 1.786 60.021 58.100 0.224 0.000 1.135 438 Y CB -0.199 38.326 38.460 0.108 0.000 0.980 438 Y HN 0.066 nan 8.280 nan 0.000 0.499 439 M N 0.659 120.323 119.600 0.108 0.000 2.213 439 M HA -0.207 4.278 4.480 0.008 0.000 0.263 439 M C 2.201 178.604 176.300 0.171 0.000 1.062 439 M CA 1.668 56.998 55.300 0.049 0.000 1.105 439 M CB -0.993 31.704 32.600 0.162 0.000 1.385 439 M HN 0.348 nan 8.290 nan 0.000 0.417 440 K N 0.002 120.526 120.400 0.207 0.000 2.147 440 K HA -0.203 4.122 4.320 0.008 0.000 0.205 440 K C 1.641 178.304 176.600 0.105 0.000 1.049 440 K CA 1.670 58.119 56.287 0.270 0.000 0.936 440 K CB 0.014 32.648 32.500 0.223 0.000 0.722 440 K HN 0.238 nan 8.250 nan 0.000 0.446 441 N N -0.405 118.312 118.700 0.028 0.000 2.402 441 N HA -0.071 4.674 4.740 0.008 0.000 0.174 441 N C 1.526 176.869 175.510 -0.278 0.000 1.027 441 N CA 1.011 53.974 53.050 -0.144 0.000 0.891 441 N CB 0.209 38.670 38.487 -0.044 0.000 1.016 441 N HN 0.215 nan 8.380 nan 0.000 0.439 442 S N 0.032 115.554 115.700 -0.298 0.000 2.453 442 S HA -0.075 4.400 4.470 0.008 0.000 0.231 442 S C 1.714 176.232 174.600 -0.137 0.000 1.005 442 S CA 0.450 58.451 58.200 -0.332 0.000 0.949 442 S CB -0.766 61.996 63.200 -0.730 0.000 0.774 442 S HN 0.612 nan 8.310 nan 0.000 0.510 443 W N 1.054 122.243 121.300 -0.185 0.000 3.047 443 W HA 0.287 4.952 4.660 0.008 0.000 0.250 443 W C 0.848 177.252 176.519 -0.193 0.000 1.314 443 W CA -0.307 56.938 57.345 -0.166 0.000 1.540 443 W CB -0.497 28.873 29.460 -0.150 0.000 1.127 443 W HN 0.196 nan 8.180 nan 0.000 0.679 444 I N 1.958 122.098 120.570 -0.717 0.000 2.729 444 I HA -0.140 4.034 4.170 0.008 0.000 0.256 444 I C 2.766 178.611 176.117 -0.454 0.000 1.115 444 I CA 1.609 62.441 61.300 -0.780 0.000 1.446 444 I CB -1.291 36.192 38.000 -0.862 0.000 1.176 444 I HN -0.025 nan 8.210 nan 0.000 0.446 445 S N 1.234 116.743 115.700 -0.317 0.000 2.474 445 S HA -0.112 4.362 4.470 0.008 0.000 0.235 445 S C 1.913 176.511 174.600 -0.003 0.000 0.997 445 S CA 0.455 58.574 58.200 -0.135 0.000 0.949 445 S CB -0.804 62.395 63.200 -0.002 0.000 0.766 445 S HN 0.313 nan 8.310 nan 0.000 0.517 446 I N 2.426 122.953 120.570 -0.071 0.000 2.756 446 I HA 0.186 4.360 4.170 0.008 0.000 0.262 446 I C 1.647 177.725 176.117 -0.065 0.000 1.225 446 I CA 0.585 61.869 61.300 -0.027 0.000 1.472 446 I CB -0.937 37.048 38.000 -0.025 0.000 1.094 446 I HN 0.544 nan 8.210 nan 0.000 0.454 447 G N -0.339 108.372 108.800 -0.149 0.000 2.160 447 G HA2 -0.247 3.718 3.960 0.008 0.000 0.244 447 G HA3 -0.247 3.718 3.960 0.008 0.000 0.244 447 G C 1.074 175.839 174.900 -0.225 0.000 1.022 447 G CA 0.348 45.327 45.100 -0.203 0.000 0.741 447 G HN 0.677 nan 8.290 nan 0.000 0.508 448 G N -0.129 108.548 108.800 -0.205 0.000 2.453 448 G HA2 0.206 4.170 3.960 0.008 0.000 0.215 448 G HA3 0.206 4.170 3.960 0.008 0.000 0.215 448 G C 1.755 176.529 174.900 -0.209 0.000 1.147 448 G CA 0.963 45.956 45.100 -0.179 0.000 0.802 448 G HN 0.576 nan 8.290 nan 0.000 0.535 449 I N 1.466 121.865 120.570 -0.285 0.000 2.163 449 I HA -0.122 4.053 4.170 0.008 0.000 0.243 449 I C -0.256 175.692 176.117 -0.281 0.000 1.085 449 I CA 1.092 62.196 61.300 -0.326 0.000 1.347 449 I CB -0.818 36.871 38.000 -0.519 0.000 1.044 449 I HN 0.134 nan 8.210 nan 0.000 0.408 450 P HA -0.129 nan 4.420 nan 0.000 0.218 450 P C 1.829 179.104 177.300 -0.041 0.000 1.149 450 P CA 1.433 64.280 63.100 -0.423 0.000 0.817 450 P CB 0.023 31.097 31.700 -1.044 0.000 0.785 451 I N -1.296 119.226 120.570 -0.081 0.000 2.142 451 I HA -0.229 3.946 4.170 0.008 0.000 0.240 451 I C 2.234 178.390 176.117 0.065 0.000 1.078 451 I CA 1.473 62.779 61.300 0.010 0.000 1.343 451 I CB -0.671 37.283 38.000 -0.076 0.000 1.046 451 I HN -0.105 nan 8.210 nan 0.000 0.405 452 L N -0.304 120.920 121.223 0.003 0.000 2.093 452 L HA -0.185 4.160 4.340 0.008 0.000 0.208 452 L C 2.739 179.698 176.870 0.149 0.000 1.085 452 L CA 1.162 56.055 54.840 0.088 0.000 0.755 452 L CB -0.576 41.485 42.059 0.004 0.000 0.904 452 L HN 0.266 nan 8.230 nan 0.000 0.435 453 S N -0.973 114.745 115.700 0.030 0.000 2.348 453 S HA -0.212 4.263 4.470 0.008 0.000 0.221 453 S C 2.105 176.837 174.600 0.221 0.000 1.033 453 S CA 1.017 59.239 58.200 0.037 0.000 1.010 453 S CB -0.274 63.024 63.200 0.162 0.000 0.891 453 S HN 0.435 nan 8.310 nan 0.000 0.442 454 H N 0.850 120.114 119.070 0.323 0.000 2.387 454 H HA 0.024 4.584 4.556 0.008 0.000 0.299 454 H C 2.145 177.648 175.328 0.291 0.000 1.090 454 H CA 1.620 57.903 56.048 0.392 0.000 1.332 454 H CB -0.365 29.616 29.762 0.365 0.000 1.386 454 H HN 0.372 nan 8.280 nan 0.000 0.516 455 L N -0.350 121.065 121.223 0.319 0.000 2.156 455 L HA -0.149 4.196 4.340 0.008 0.000 0.208 455 L C 2.468 179.421 176.870 0.138 0.000 1.095 455 L CA 0.538 55.503 54.840 0.208 0.000 0.770 455 L CB -0.441 41.719 42.059 0.169 0.000 0.914 455 L HN 0.121 nan 8.230 nan 0.000 0.439 456 F N 0.527 120.403 119.950 -0.124 0.000 2.095 456 F HA -0.276 4.256 4.527 0.008 0.000 0.298 456 F C 2.069 177.535 175.800 -0.558 0.000 1.104 456 F CA 1.627 59.239 58.000 -0.646 0.000 1.232 456 F CB -0.267 38.007 39.000 -1.210 0.000 0.987 456 F HN -0.099 nan 8.300 nan 0.000 0.475 457 F N 0.445 120.324 119.950 -0.119 0.000 2.234 457 F HA -0.075 4.457 4.527 0.008 0.000 0.299 457 F C 2.433 178.122 175.800 -0.185 0.000 1.087 457 F CA 1.020 58.904 58.000 -0.193 0.000 1.340 457 F CB -0.701 38.323 39.000 0.041 0.000 1.031 457 F HN -0.140 nan 8.300 nan 0.000 0.500 458 R N -0.060 120.479 120.500 0.064 0.000 2.093 458 R HA 0.090 4.434 4.340 0.008 0.000 0.224 458 R C 1.898 178.149 176.300 -0.081 0.000 1.101 458 R CA 0.877 56.988 56.100 0.019 0.000 0.979 458 R CB -0.769 29.582 30.300 0.085 0.000 0.877 458 R HN 0.311 nan 8.270 nan 0.000 0.441 459 L N 0.698 121.842 121.223 -0.131 0.000 2.667 459 L HA 0.159 4.504 4.340 0.008 0.000 0.232 459 L C -0.120 176.694 176.870 -0.093 0.000 1.138 459 L CA 0.093 54.879 54.840 -0.090 0.000 0.921 459 L CB 0.481 42.512 42.059 -0.047 0.000 1.180 459 L HN -0.079 nan 8.230 nan 0.000 0.487 460 T N -0.879 113.490 114.554 -0.308 0.000 2.758 460 T HA 0.143 4.498 4.350 0.008 0.000 0.285 460 T C 0.420 174.973 174.700 -0.246 0.000 0.981 460 T CA -0.578 61.295 62.100 -0.378 0.000 0.965 460 T CB 2.101 70.464 68.868 -0.841 0.000 0.927 460 T HN -0.060 nan 8.240 nan 0.000 0.448 461 D N 2.133 122.442 120.400 -0.152 0.000 2.084 461 D HA -0.018 4.626 4.640 0.008 0.000 0.194 461 D C 0.483 176.719 176.300 -0.107 0.000 0.990 461 D CA 1.280 55.224 54.000 -0.094 0.000 0.826 461 D CB 0.245 41.008 40.800 -0.063 0.000 0.971 461 D HN 0.385 nan 8.370 nan 0.000 0.453 462 S N 0.283 115.906 115.700 -0.128 0.000 2.498 462 S HA 0.404 4.878 4.470 0.008 0.000 0.317 462 S C -0.142 174.352 174.600 -0.175 0.000 1.090 462 S CA -0.652 57.480 58.200 -0.112 0.000 1.089 462 S CB 1.596 64.752 63.200 -0.073 0.000 0.997 462 S HN 0.034 nan 8.310 nan 0.000 0.470 463 I N 3.695 124.143 120.570 -0.205 0.000 2.304 463 I HA 0.319 4.493 4.170 0.008 0.000 0.291 463 I C 0.144 176.076 176.117 -0.308 0.000 1.018 463 I CA -0.380 60.687 61.300 -0.388 0.000 1.260 463 I CB 0.895 38.515 38.000 -0.634 0.000 1.390 463 I HN 0.474 nan 8.210 nan 0.000 0.475 464 E N 5.007 125.083 120.200 -0.207 0.000 2.191 464 E HA 0.130 4.484 4.350 0.008 0.000 0.278 464 E C 0.734 177.338 176.600 0.008 0.000 0.972 464 E CA -0.351 56.021 56.400 -0.046 0.000 0.804 464 E CB 2.121 31.815 29.700 -0.011 0.000 1.110 464 E HN 0.571 nan 8.360 nan 0.000 0.394 465 E N 2.769 123.094 120.200 0.210 0.000 2.130 465 E HA -0.281 4.074 4.350 0.008 0.000 0.196 465 E C 1.410 178.115 176.600 0.175 0.000 0.998 465 E CA 1.633 58.225 56.400 0.319 0.000 0.806 465 E CB 0.209 30.107 29.700 0.329 0.000 0.738 465 E HN 0.588 nan 8.360 nan 0.000 0.459 466 E N -0.477 119.787 120.200 0.108 0.000 2.110 466 E HA -0.195 4.160 4.350 0.008 0.000 0.193 466 E C 1.884 178.517 176.600 0.054 0.000 0.988 466 E CA 0.961 57.404 56.400 0.072 0.000 0.804 466 E CB -0.123 29.602 29.700 0.042 0.000 0.745 466 E HN 0.402 nan 8.360 nan 0.000 0.458 467 A N 0.998 123.851 122.820 0.054 0.000 1.898 467 A HA -0.040 4.285 4.320 0.008 0.000 0.216 467 A C 2.364 179.967 177.584 0.031 0.000 1.181 467 A CA 1.526 53.635 52.037 0.119 0.000 0.620 467 A CB -0.677 18.438 19.000 0.192 0.000 0.819 467 A HN 0.377 nan 8.150 nan 0.000 0.442 468 A N -0.316 122.451 122.820 -0.088 0.000 1.902 468 A HA -0.161 4.164 4.320 0.008 0.000 0.217 468 A C 1.945 179.396 177.584 -0.222 0.000 1.181 468 A CA 1.754 53.537 52.037 -0.423 0.000 0.623 468 A CB -0.439 18.212 19.000 -0.581 0.000 0.818 468 A HN 0.444 nan 8.150 nan 0.000 0.443 469 E N -0.198 120.014 120.200 0.019 0.000 2.077 469 E HA -0.141 4.214 4.350 0.008 0.000 0.193 469 E C 2.351 178.993 176.600 0.071 0.000 0.989 469 E CA 1.282 57.768 56.400 0.143 0.000 0.800 469 E CB -0.638 29.151 29.700 0.149 0.000 0.746 469 E HN 0.562 nan 8.360 nan 0.000 0.452 470 S N 0.426 116.165 115.700 0.065 0.000 2.356 470 S HA -0.141 4.333 4.470 0.008 0.000 0.223 470 S C 1.880 176.604 174.600 0.207 0.000 1.032 470 S CA 1.311 59.596 58.200 0.143 0.000 1.005 470 S CB -0.128 63.166 63.200 0.156 0.000 0.867 470 S HN 0.189 nan 8.310 nan 0.000 0.449 471 M N 0.462 120.069 119.600 0.012 0.000 2.132 471 M HA -0.091 4.393 4.480 0.008 0.000 0.263 471 M C 1.226 177.369 176.300 -0.262 0.000 1.065 471 M CA 1.866 56.975 55.300 -0.318 0.000 1.122 471 M CB -0.872 30.902 32.600 -1.376 0.000 1.365 471 M HN 0.465 nan 8.290 nan 0.000 0.411 472 H N -0.425 118.511 119.070 -0.223 0.000 2.543 472 H HA 0.056 4.617 4.556 0.008 0.000 0.269 472 H C 1.743 176.693 175.328 -0.631 0.000 1.005 472 H CA 0.392 56.279 56.048 -0.269 0.000 1.146 472 H CB 0.053 29.771 29.762 -0.073 0.000 1.353 472 H HN 0.373 nan 8.280 nan 0.000 0.595 473 K N 0.286 120.558 120.400 -0.213 0.000 2.020 473 K HA -0.138 4.186 4.320 0.008 0.000 0.212 473 K C -0.369 176.096 176.600 -0.226 0.000 1.050 473 K CA 1.225 57.406 56.287 -0.176 0.000 0.929 473 K CB 0.125 32.609 32.500 -0.027 0.000 0.714 473 K HN 0.233 nan 8.250 nan 0.000 0.443 474 Y N 0.131 120.505 120.300 0.123 0.000 2.361 474 Y HA 0.181 4.735 4.550 0.007 0.000 0.332 474 Y C -0.003 175.943 175.900 0.076 0.000 1.101 474 Y CA -0.878 57.290 58.100 0.114 0.000 1.137 474 Y CB 1.075 39.664 38.460 0.214 0.000 1.207 474 Y HN 0.100 nan 8.280 nan 0.000 0.463 475 H N 2.122 121.290 119.070 0.163 0.000 3.016 475 H HA -0.080 4.481 4.556 0.008 0.000 0.345 475 H C 0.651 176.011 175.328 0.054 0.000 1.066 475 H CA 0.630 56.751 56.048 0.122 0.000 1.390 475 H CB 0.780 30.680 29.762 0.230 0.000 1.344 475 H HN 0.719 nan 8.280 nan 0.000 0.605 476 D N 3.674 124.016 120.400 -0.097 0.000 2.190 476 D HA -0.218 4.427 4.640 0.008 0.000 0.200 476 D C 2.141 178.491 176.300 0.083 0.000 0.992 476 D CA 1.388 55.364 54.000 -0.040 0.000 0.854 476 D CB -0.096 40.639 40.800 -0.108 0.000 0.936 476 D HN 0.620 nan 8.370 nan 0.000 0.462 477 I N 0.157 120.955 120.570 0.379 0.000 2.394 477 I HA -0.211 3.964 4.170 0.008 0.000 0.251 477 I C 1.938 178.040 176.117 -0.025 0.000 1.136 477 I CA 0.659 62.031 61.300 0.119 0.000 1.425 477 I CB 0.255 38.325 38.000 0.118 0.000 1.079 477 I HN -0.167 nan 8.210 nan 0.000 0.425 478 V N 1.003 120.945 119.914 0.046 0.000 2.379 478 V HA -0.230 3.895 4.120 0.008 0.000 0.245 478 V C 2.579 178.612 176.094 -0.102 0.000 1.044 478 V CA 2.016 64.299 62.300 -0.028 0.000 1.036 478 V CB -0.771 31.087 31.823 0.058 0.000 0.664 478 V HN 0.439 nan 8.190 nan 0.000 0.453 479 R N 0.355 120.732 120.500 -0.204 0.000 2.081 479 R HA -0.146 4.199 4.340 0.008 0.000 0.235 479 R C 2.270 178.311 176.300 -0.431 0.000 1.131 479 R CA 1.660 57.414 56.100 -0.577 0.000 0.960 479 R CB -0.439 29.344 30.300 -0.862 0.000 0.856 479 R HN 0.474 nan 8.270 nan 0.000 0.436 480 A N -0.180 122.451 122.820 -0.315 0.000 1.902 480 A HA -0.166 4.159 4.320 0.008 0.000 0.217 480 A C 2.169 179.554 177.584 -0.333 0.000 1.181 480 A CA 1.836 53.687 52.037 -0.309 0.000 0.623 480 A CB -0.810 18.031 19.000 -0.266 0.000 0.818 480 A HN 0.469 nan 8.150 nan 0.000 0.443 481 S N -0.962 114.560 115.700 -0.297 0.000 2.348 481 S HA -0.202 4.273 4.470 0.008 0.000 0.221 481 S C 1.974 176.449 174.600 -0.209 0.000 1.033 481 S CA 1.718 59.738 58.200 -0.300 0.000 1.010 481 S CB -0.800 62.242 63.200 -0.264 0.000 0.891 481 S HN 0.665 nan 8.310 nan 0.000 0.442 482 C N 1.062 120.287 119.300 -0.126 0.000 2.432 482 C HA 0.023 4.488 4.460 0.008 0.000 0.280 482 C C 2.827 177.814 174.990 -0.006 0.000 1.353 482 C CA 1.173 60.177 59.018 -0.023 0.000 1.766 482 C CB -1.775 26.046 27.740 0.136 0.000 1.924 482 C HN 0.654 nan 8.230 nan 0.000 0.509 483 T N 1.306 115.809 114.554 -0.084 0.000 2.812 483 T HA -0.017 4.338 4.350 0.008 0.000 0.264 483 T C 1.653 176.287 174.700 -0.109 0.000 1.042 483 T CA 1.171 63.217 62.100 -0.089 0.000 1.140 483 T CB -0.187 68.562 68.868 -0.198 0.000 0.870 483 T HN 0.478 nan 8.240 nan 0.000 0.445 484 I N 0.800 121.255 120.570 -0.192 0.000 2.315 484 I HA -0.110 4.065 4.170 0.008 0.000 0.248 484 I C 2.281 178.345 176.117 -0.088 0.000 1.117 484 I CA 0.649 61.826 61.300 -0.205 0.000 1.404 484 I CB -0.326 37.428 38.000 -0.409 0.000 1.071 484 I HN 0.172 nan 8.210 nan 0.000 0.419 485 L N 1.367 122.555 121.223 -0.058 0.000 2.012 485 L HA -0.231 4.113 4.340 0.008 0.000 0.210 485 L C 2.614 179.513 176.870 0.049 0.000 1.073 485 L CA 1.950 56.816 54.840 0.045 0.000 0.748 485 L CB -0.712 41.362 42.059 0.024 0.000 0.891 485 L HN 0.110 nan 8.230 nan 0.000 0.431 486 R N -0.216 120.294 120.500 0.016 0.000 2.073 486 R HA -0.101 4.243 4.340 0.008 0.000 0.234 486 R C 2.167 178.474 176.300 0.011 0.000 1.134 486 R CA 2.064 58.177 56.100 0.021 0.000 0.952 486 R CB -1.078 29.245 30.300 0.039 0.000 0.850 486 R HN 0.500 nan 8.270 nan 0.000 0.433 487 L N 0.127 121.350 121.223 0.000 0.000 2.017 487 L HA -0.097 4.248 4.340 0.008 0.000 0.208 487 L C 2.587 179.443 176.870 -0.023 0.000 1.073 487 L CA 1.489 56.326 54.840 -0.004 0.000 0.745 487 L CB -0.814 41.227 42.059 -0.030 0.000 0.894 487 L HN 0.384 nan 8.230 nan 0.000 0.432 488 A N -0.265 122.547 122.820 -0.013 0.000 1.908 488 A HA -0.308 4.017 4.320 0.008 0.000 0.218 488 A C 2.106 179.582 177.584 -0.180 0.000 1.181 488 A CA 2.172 54.214 52.037 0.008 0.000 0.627 488 A CB -0.710 18.369 19.000 0.131 0.000 0.818 488 A HN 0.467 nan 8.150 nan 0.000 0.445 489 D N -0.070 120.143 120.400 -0.311 0.000 2.104 489 D HA -0.181 4.464 4.640 0.008 0.000 0.194 489 D C 1.249 177.316 176.300 -0.388 0.000 0.994 489 D CA 1.714 55.292 54.000 -0.704 0.000 0.830 489 D CB -0.297 40.313 40.800 -0.317 0.000 0.959 489 D HN 0.364 nan 8.370 nan 0.000 0.452 490 D N -0.395 119.920 120.400 -0.141 0.000 2.144 490 D HA -0.123 4.521 4.640 0.008 0.000 0.199 490 D C 1.876 178.146 176.300 -0.049 0.000 0.984 490 D CA 0.571 54.544 54.000 -0.044 0.000 0.834 490 D CB -0.209 40.621 40.800 0.050 0.000 0.955 490 D HN 0.258 nan 8.370 nan 0.000 0.465 491 M N 0.479 120.046 119.600 -0.055 0.000 2.686 491 M HA 0.124 4.608 4.480 0.008 0.000 0.246 491 M C 1.183 177.479 176.300 -0.007 0.000 1.096 491 M CA 0.182 55.474 55.300 -0.014 0.000 1.076 491 M CB -0.970 31.636 32.600 0.009 0.000 1.504 491 M HN -0.183 nan 8.290 nan 0.000 0.524 504 P HA 0.542 nan 4.420 nan 0.000 0.267 504 P C -0.287 176.800 177.300 -0.354 0.000 1.209 504 P CA 0.415 63.450 63.100 -0.107 0.000 0.763 504 P CB 0.448 32.208 31.700 0.100 0.000 0.816 505 K N 0.769 120.829 120.400 -0.566 0.000 2.482 505 K HA 0.514 4.839 4.320 0.008 0.000 0.257 505 K C 1.158 177.465 176.600 -0.489 0.000 0.969 505 K CA -0.388 55.611 56.287 -0.481 0.000 0.842 505 K CB 0.907 33.329 32.500 -0.130 0.000 1.359 505 K HN 0.211 nan 8.250 nan 0.000 0.441 506 S N -0.125 115.522 115.700 -0.089 0.000 2.365 506 S HA -0.165 4.310 4.470 0.008 0.000 0.221 506 S C 2.124 176.760 174.600 0.060 0.000 1.037 506 S CA 1.658 59.911 58.200 0.089 0.000 1.060 506 S CB -0.270 63.029 63.200 0.165 0.000 0.974 506 S HN 0.533 nan 8.310 nan 0.000 0.427 507 V N 1.614 121.556 119.914 0.047 0.000 2.261 507 V HA -0.220 3.905 4.120 0.008 0.000 0.246 507 V C 2.570 178.713 176.094 0.082 0.000 1.047 507 V CA 1.893 64.243 62.300 0.084 0.000 1.015 507 V CB -0.929 30.927 31.823 0.056 0.000 0.642 507 V HN 0.338 nan 8.190 nan 0.000 0.446 508 Q N -0.875 118.925 119.800 0.000 0.000 2.096 508 Q HA -0.190 4.155 4.340 0.008 0.000 0.204 508 Q C 2.168 178.140 176.000 -0.047 0.000 0.982 508 Q CA 2.190 57.977 55.803 -0.027 0.000 0.850 508 Q CB -0.763 27.937 28.738 -0.063 0.000 0.901 508 Q HN 0.649 nan 8.270 nan 0.000 0.422 509 C N -0.872 118.370 119.300 -0.097 0.000 2.500 509 C HA 0.016 4.481 4.460 0.008 0.000 0.273 509 C C 2.071 177.073 174.990 0.021 0.000 1.428 509 C CA -0.212 58.745 59.018 -0.102 0.000 1.766 509 C CB -0.973 26.632 27.740 -0.226 0.000 1.817 509 C HN 0.536 nan 8.230 nan 0.000 0.543 510 Y N 0.272 120.546 120.300 -0.043 0.000 2.397 510 Y HA 0.115 4.668 4.550 0.006 0.000 0.292 510 Y C 2.249 178.125 175.900 -0.039 0.000 1.115 510 Y CA 1.242 59.332 58.100 -0.016 0.000 1.208 510 Y CB -0.346 38.145 38.460 0.052 0.000 1.046 510 Y HN 0.191 nan 8.280 nan 0.000 0.552 511 M N -0.105 119.500 119.600 0.009 0.000 2.159 511 M HA -0.201 4.284 4.480 0.008 0.000 0.263 511 M C 1.848 178.075 176.300 -0.123 0.000 1.063 511 M CA 1.832 57.091 55.300 -0.067 0.000 1.110 511 M CB -0.470 32.133 32.600 0.005 0.000 1.374 511 M HN 0.299 nan 8.290 nan 0.000 0.411 512 N N 0.652 119.287 118.700 -0.108 0.000 2.022 512 N HA -0.183 4.562 4.740 0.008 0.000 0.194 512 N C 1.575 176.992 175.510 -0.155 0.000 1.057 512 N CA 1.563 54.540 53.050 -0.121 0.000 0.849 512 N CB -0.150 38.265 38.487 -0.119 0.000 1.044 512 N HN 0.219 nan 8.380 nan 0.000 0.424 513 E N -0.182 119.916 120.200 -0.170 0.000 2.086 513 E HA -0.203 4.152 4.350 0.008 0.000 0.200 513 E C 0.759 177.240 176.600 -0.198 0.000 1.012 513 E CA 1.261 57.562 56.400 -0.165 0.000 0.812 513 E CB 0.088 29.700 29.700 -0.147 0.000 0.743 513 E HN 0.325 nan 8.360 nan 0.000 0.453 514 K N -2.061 118.153 120.400 -0.310 0.000 2.413 514 K HA 0.077 4.402 4.320 0.008 0.000 0.204 514 K C 0.611 177.060 176.600 -0.252 0.000 1.041 514 K CA 0.669 56.767 56.287 -0.315 0.000 1.082 514 K CB 0.766 32.955 32.500 -0.517 0.000 0.871 514 K HN 0.284 nan 8.250 nan 0.000 0.535 515 N N 0.462 119.037 118.700 -0.208 0.000 2.965 515 N HA -0.214 4.531 4.740 0.008 0.000 0.232 515 N C 0.246 175.682 175.510 -0.123 0.000 0.913 515 N CA 0.953 53.920 53.050 -0.138 0.000 0.981 515 N CB -1.590 36.834 38.487 -0.105 0.000 1.077 515 N HN 0.376 nan 8.380 nan 0.000 0.589 516 A N -0.167 122.548 122.820 -0.174 0.000 2.240 516 A HA 0.860 5.185 4.320 0.008 0.000 0.292 516 A C 1.176 178.746 177.584 -0.023 0.000 1.121 516 A CA 0.728 52.708 52.037 -0.096 0.000 0.851 516 A CB 0.282 19.208 19.000 -0.124 0.000 1.167 516 A HN 2.052 nan 8.150 nan 0.000 0.503 517 S N -1.521 114.198 115.700 0.032 0.000 2.738 517 S HA 0.312 4.786 4.470 0.008 0.000 0.284 517 S C 0.814 175.460 174.600 0.078 0.000 1.146 517 S CA 0.215 58.441 58.200 0.042 0.000 0.997 517 S CB 0.928 64.149 63.200 0.036 0.000 1.081 517 S HN 0.745 nan 8.310 nan 0.000 0.553 518 E N 0.537 120.773 120.200 0.060 0.000 2.085 518 E HA -0.184 4.170 4.350 0.008 0.000 0.194 518 E C 2.468 179.116 176.600 0.080 0.000 0.994 518 E CA 1.635 58.076 56.400 0.069 0.000 0.801 518 E CB -0.508 29.221 29.700 0.047 0.000 0.743 518 E HN 0.858 nan 8.360 nan 0.000 0.453 519 E N 1.001 121.242 120.200 0.069 0.000 2.072 519 E HA -0.234 4.120 4.350 0.008 0.000 0.191 519 E C 1.676 178.332 176.600 0.092 0.000 0.985 519 E CA 1.499 57.941 56.400 0.069 0.000 0.801 519 E CB -0.633 29.099 29.700 0.054 0.000 0.750 519 E HN 0.426 nan 8.360 nan 0.000 0.452 520 E N -0.276 119.995 120.200 0.117 0.000 2.072 520 E HA 0.044 4.398 4.350 0.008 0.000 0.191 520 E C 2.461 179.204 176.600 0.239 0.000 0.985 520 E CA 0.817 57.319 56.400 0.169 0.000 0.801 520 E CB -0.131 29.675 29.700 0.176 0.000 0.750 520 E HN 0.529 nan 8.360 nan 0.000 0.452 521 A N 1.290 124.281 122.820 0.284 0.000 1.902 521 A HA -0.173 4.152 4.320 0.008 0.000 0.217 521 A C 2.042 179.666 177.584 0.067 0.000 1.181 521 A CA 1.181 53.391 52.037 0.288 0.000 0.623 521 A CB -0.312 18.903 19.000 0.359 0.000 0.818 521 A HN 0.057 nan 8.150 nan 0.000 0.443 522 R N -0.699 119.849 120.500 0.081 0.000 2.081 522 R HA -0.092 4.253 4.340 0.008 0.000 0.235 522 R C 2.050 178.370 176.300 0.034 0.000 1.131 522 R CA 1.255 57.383 56.100 0.047 0.000 0.960 522 R CB -0.208 30.125 30.300 0.056 0.000 0.856 522 R HN 0.464 nan 8.270 nan 0.000 0.436 523 E N -0.216 120.018 120.200 0.057 0.000 2.110 523 E HA -0.201 4.154 4.350 0.008 0.000 0.193 523 E C 1.791 178.410 176.600 0.032 0.000 0.988 523 E CA 1.239 57.673 56.400 0.056 0.000 0.804 523 E CB -0.218 29.528 29.700 0.077 0.000 0.745 523 E HN 0.401 nan 8.360 nan 0.000 0.458 524 H N 0.510 119.506 119.070 -0.124 0.000 2.321 524 H HA -0.053 4.508 4.556 0.008 0.000 0.300 524 H C 2.034 177.244 175.328 -0.198 0.000 1.087 524 H CA 1.699 57.600 56.048 -0.245 0.000 1.319 524 H CB -0.175 29.162 29.762 -0.707 0.000 1.379 524 H HN -0.090 nan 8.280 nan 0.000 0.501 525 V N 0.855 120.596 119.914 -0.289 0.000 2.295 525 V HA -0.249 3.876 4.120 0.008 0.000 0.246 525 V C 2.566 178.573 176.094 -0.145 0.000 1.049 525 V CA 2.210 64.362 62.300 -0.247 0.000 1.024 525 V CB -0.468 31.296 31.823 -0.099 0.000 0.648 525 V HN 0.400 nan 8.190 nan 0.000 0.447 526 R N 0.401 120.869 120.500 -0.053 0.000 2.096 526 R HA -0.205 4.140 4.340 0.008 0.000 0.240 526 R C 2.651 178.969 176.300 0.030 0.000 1.139 526 R CA 1.853 57.969 56.100 0.027 0.000 0.952 526 R CB -0.692 29.649 30.300 0.069 0.000 0.854 526 R HN 0.604 nan 8.270 nan 0.000 0.436 527 S N 0.554 116.238 115.700 -0.026 0.000 2.383 527 S HA -0.131 4.344 4.470 0.008 0.000 0.229 527 S C 1.916 176.480 174.600 -0.060 0.000 1.030 527 S CA 0.946 59.135 58.200 -0.018 0.000 1.002 527 S CB -0.107 63.078 63.200 -0.025 0.000 0.829 527 S HN 0.144 nan 8.310 nan 0.000 0.467 528 L N 1.494 122.607 121.223 -0.185 0.000 2.046 528 L HA 0.143 4.488 4.340 0.008 0.000 0.208 528 L C 2.356 179.186 176.870 -0.067 0.000 1.077 528 L CA 1.427 56.169 54.840 -0.163 0.000 0.747 528 L CB -0.859 41.047 42.059 -0.255 0.000 0.896 528 L HN 0.413 nan 8.230 nan 0.000 0.432 529 I N -0.537 120.009 120.570 -0.039 0.000 2.127 529 I HA -0.345 3.830 4.170 0.008 0.000 0.241 529 I C 2.070 178.265 176.117 0.131 0.000 1.075 529 I CA 1.426 62.727 61.300 0.002 0.000 1.334 529 I CB -0.509 37.497 38.000 0.010 0.000 1.040 529 I HN 0.271 nan 8.210 nan 0.000 0.405 530 D N 0.381 120.918 120.400 0.229 0.000 2.116 530 D HA -0.280 4.365 4.640 0.008 0.000 0.193 530 D C 2.034 178.489 176.300 0.259 0.000 0.998 530 D CA 1.337 55.552 54.000 0.358 0.000 0.836 530 D CB -0.457 40.509 40.800 0.276 0.000 0.951 530 D HN 0.436 nan 8.370 nan 0.000 0.449 531 Q N -0.086 119.790 119.800 0.128 0.000 2.084 531 Q HA -0.122 4.223 4.340 0.008 0.000 0.202 531 Q C 1.751 177.790 176.000 0.065 0.000 0.978 531 Q CA 1.621 57.473 55.803 0.082 0.000 0.844 531 Q CB 0.053 28.805 28.738 0.024 0.000 0.898 531 Q HN 0.212 nan 8.270 nan 0.000 0.426 532 T N -0.679 113.883 114.554 0.014 0.000 2.867 532 T HA -0.142 4.213 4.350 0.008 0.000 0.268 532 T C 0.887 175.544 174.700 -0.073 0.000 1.057 532 T CA 1.022 63.074 62.100 -0.080 0.000 1.136 532 T CB -0.364 68.397 68.868 -0.178 0.000 0.874 532 T HN 0.458 nan 8.240 nan 0.000 0.466 533 W N 1.872 123.161 121.300 -0.019 0.000 2.388 533 W HA 0.018 4.682 4.660 0.007 0.000 0.294 533 W C 2.372 178.968 176.519 0.130 0.000 1.212 533 W CA 0.601 57.970 57.345 0.041 0.000 1.271 533 W CB 0.027 29.567 29.460 0.133 0.000 1.126 533 W HN 0.173 nan 8.180 nan 0.000 0.535 534 K N -0.453 120.166 120.400 0.365 0.000 2.097 534 K HA -0.174 4.150 4.320 0.008 0.000 0.206 534 K C 1.916 178.617 176.600 0.168 0.000 1.049 534 K CA 1.599 58.042 56.287 0.260 0.000 0.933 534 K CB -0.391 32.216 32.500 0.179 0.000 0.717 534 K HN 0.219 nan 8.250 nan 0.000 0.442 535 M N -0.051 119.605 119.600 0.093 0.000 2.132 535 M HA -0.153 4.332 4.480 0.008 0.000 0.263 535 M C 2.409 178.724 176.300 0.025 0.000 1.065 535 M CA 1.364 56.682 55.300 0.030 0.000 1.122 535 M CB -0.286 32.292 32.600 -0.035 0.000 1.365 535 M HN 0.149 nan 8.290 nan 0.000 0.411 536 M N 1.286 120.879 119.600 -0.013 0.000 2.080 536 M HA -0.192 4.293 4.480 0.008 0.000 0.260 536 M C 1.619 177.979 176.300 0.100 0.000 1.068 536 M CA 1.934 57.201 55.300 -0.056 0.000 1.109 536 M CB -0.529 31.880 32.600 -0.319 0.000 1.342 536 M HN 0.128 nan 8.290 nan 0.000 0.405 537 N N 0.575 119.427 118.700 0.253 0.000 2.104 537 N HA -0.216 4.528 4.740 0.008 0.000 0.190 537 N C 1.700 177.303 175.510 0.155 0.000 1.024 537 N CA 1.654 54.869 53.050 0.275 0.000 0.853 537 N CB -0.610 38.074 38.487 0.327 0.000 1.008 537 N HN 0.547 nan 8.380 nan 0.000 0.424 538 K N 1.129 121.604 120.400 0.125 0.000 2.032 538 K HA -0.139 4.186 4.320 0.008 0.000 0.209 538 K C 1.369 178.014 176.600 0.074 0.000 1.048 538 K CA 1.148 57.488 56.287 0.087 0.000 0.927 538 K CB 0.152 32.696 32.500 0.072 0.000 0.712 538 K HN 0.037 nan 8.250 nan 0.000 0.441 539 E N 0.588 120.834 120.200 0.077 0.000 2.106 539 E HA -0.170 4.185 4.350 0.008 0.000 0.192 539 E C 2.036 178.678 176.600 0.069 0.000 0.984 539 E CA 1.256 57.710 56.400 0.090 0.000 0.806 539 E CB -0.228 29.537 29.700 0.109 0.000 0.750 539 E HN 0.453 nan 8.360 nan 0.000 0.458 540 M N -0.221 119.420 119.600 0.068 0.000 2.159 540 M HA -0.109 4.375 4.480 0.008 0.000 0.263 540 M C 2.290 178.611 176.300 0.035 0.000 1.063 540 M CA 1.363 56.697 55.300 0.057 0.000 1.110 540 M CB -0.272 32.384 32.600 0.093 0.000 1.374 540 M HN 0.056 nan 8.290 nan 0.000 0.411 541 M N -0.840 118.784 119.600 0.039 0.000 2.394 541 M HA -0.063 4.421 4.480 0.008 0.000 0.264 541 M C 1.402 177.702 176.300 -0.000 0.000 1.073 541 M CA 1.332 56.641 55.300 0.013 0.000 1.111 541 M CB -0.292 32.325 32.600 0.027 0.000 1.401 541 M HN 0.341 nan 8.290 nan 0.000 0.448 542 T N -4.225 110.335 114.554 0.011 0.000 3.084 542 T HA 0.209 4.564 4.350 0.008 0.000 0.270 542 T C 0.539 175.219 174.700 -0.032 0.000 1.008 542 T CA -0.426 61.672 62.100 -0.004 0.000 0.900 542 T CB 0.158 69.036 68.868 0.017 0.000 1.084 542 T HN 0.058 nan 8.240 nan 0.000 0.538 543 S N 0.854 116.531 115.700 -0.037 0.000 2.572 543 S HA 0.293 4.768 4.470 0.008 0.000 0.279 543 S C 1.097 175.594 174.600 -0.171 0.000 1.341 543 S CA -0.496 57.642 58.200 -0.103 0.000 1.043 543 S CB 0.565 63.772 63.200 0.013 0.000 0.887 543 S HN 0.386 nan 8.310 nan 0.000 0.516 544 S N 2.941 118.415 115.700 -0.377 0.000 2.540 544 S HA 0.275 4.750 4.470 0.008 0.000 0.218 544 S C -0.118 174.323 174.600 -0.264 0.000 0.977 544 S CA -0.242 57.760 58.200 -0.329 0.000 0.918 544 S CB -0.110 62.857 63.200 -0.389 0.000 0.806 544 S HN 0.607 nan 8.310 nan 0.000 0.496 545 F N 2.906 122.828 119.950 -0.047 0.000 2.375 545 F HA 0.349 4.881 4.527 0.008 0.000 0.313 545 F C 1.322 177.105 175.800 -0.028 0.000 1.176 545 F CA -1.495 56.495 58.000 -0.015 0.000 1.142 545 F CB 0.078 39.151 39.000 0.122 0.000 1.275 545 F HN -0.049 nan 8.300 nan 0.000 0.544 546 S N 0.874 116.672 115.700 0.164 0.000 2.563 546 S HA 0.025 4.499 4.470 0.008 0.000 0.284 546 S C 1.260 175.865 174.600 0.009 0.000 1.331 546 S CA -0.447 57.749 58.200 -0.006 0.000 1.047 546 S CB 0.536 63.684 63.200 -0.086 0.000 0.859 546 S HN 0.787 nan 8.310 nan 0.000 0.514 547 K N 1.568 121.873 120.400 -0.158 0.000 2.074 547 K HA -0.190 4.134 4.320 0.008 0.000 0.209 547 K C 1.404 178.004 176.600 0.001 0.000 1.048 547 K CA 1.946 58.152 56.287 -0.136 0.000 0.926 547 K CB -0.423 31.922 32.500 -0.258 0.000 0.713 547 K HN 0.814 nan 8.250 nan 0.000 0.444 548 Y N -0.345 119.981 120.300 0.043 0.000 2.181 548 Y HA -0.194 4.360 4.550 0.008 0.000 0.288 548 Y C 2.130 178.039 175.900 0.014 0.000 1.146 548 Y CA 0.941 59.062 58.100 0.036 0.000 1.164 548 Y CB -0.957 37.526 38.460 0.038 0.000 0.982 548 Y HN 0.138 nan 8.280 nan 0.000 0.515 549 F N -0.090 119.892 119.950 0.053 0.000 2.186 549 F HA -0.127 4.405 4.527 0.008 0.000 0.299 549 F C 2.131 177.907 175.800 -0.039 0.000 1.090 549 F CA 0.869 58.843 58.000 -0.042 0.000 1.307 549 F CB -0.549 38.383 39.000 -0.112 0.000 1.019 549 F HN -0.183 nan 8.300 nan 0.000 0.489 550 V N 0.485 120.378 119.914 -0.034 0.000 2.407 550 V HA -0.289 3.836 4.120 0.008 0.000 0.248 550 V C 2.263 178.261 176.094 -0.160 0.000 1.055 550 V CA 2.229 64.461 62.300 -0.114 0.000 1.049 550 V CB -0.700 31.135 31.823 0.020 0.000 0.662 550 V HN 0.345 nan 8.190 nan 0.000 0.455 551 E N 0.268 120.424 120.200 -0.075 0.000 2.023 551 E HA -0.210 4.145 4.350 0.008 0.000 0.196 551 E C 2.257 178.782 176.600 -0.125 0.000 1.003 551 E CA 1.965 58.331 56.400 -0.055 0.000 0.809 551 E CB -0.331 29.390 29.700 0.035 0.000 0.755 551 E HN 0.625 nan 8.360 nan 0.000 0.449 552 V N -1.177 118.635 119.914 -0.170 0.000 2.759 552 V HA -0.156 3.968 4.120 0.008 0.000 0.256 552 V C 2.035 177.953 176.094 -0.294 0.000 1.080 552 V CA 1.732 63.913 62.300 -0.197 0.000 1.101 552 V CB -0.104 31.621 31.823 -0.163 0.000 0.698 552 V HN 0.041 nan 8.190 nan 0.000 0.477 553 S N 1.137 116.554 115.700 -0.471 0.000 2.356 553 S HA -0.004 4.470 4.470 0.008 0.000 0.223 553 S C 2.260 176.672 174.600 -0.313 0.000 1.032 553 S CA 1.697 59.613 58.200 -0.474 0.000 1.005 553 S CB -0.556 62.275 63.200 -0.615 0.000 0.867 553 S HN 0.918 nan 8.310 nan 0.000 0.449 554 A N 2.228 124.907 122.820 -0.234 0.000 1.929 554 A HA -0.053 4.272 4.320 0.008 0.000 0.216 554 A C 1.866 179.401 177.584 -0.082 0.000 1.176 554 A CA 1.239 53.182 52.037 -0.157 0.000 0.628 554 A CB -0.534 18.466 19.000 0.001 0.000 0.816 554 A HN 0.410 nan 8.150 nan 0.000 0.444 555 N N -0.256 118.393 118.700 -0.085 0.000 2.331 555 N HA -0.085 4.660 4.740 0.008 0.000 0.180 555 N C 1.499 176.980 175.510 -0.050 0.000 1.019 555 N CA 0.977 53.990 53.050 -0.062 0.000 0.881 555 N CB -0.388 38.047 38.487 -0.086 0.000 0.972 555 N HN 0.412 nan 8.380 nan 0.000 0.435 556 L N 1.094 122.271 121.223 -0.076 0.000 2.046 556 L HA -0.027 4.318 4.340 0.008 0.000 0.208 556 L C 2.039 178.925 176.870 0.026 0.000 1.077 556 L CA 1.478 56.311 54.840 -0.013 0.000 0.747 556 L CB -0.874 41.136 42.059 -0.083 0.000 0.896 556 L HN 0.101 nan 8.230 nan 0.000 0.432 557 A N -0.456 122.311 122.820 -0.090 0.000 1.873 557 A HA -0.200 4.124 4.320 0.008 0.000 0.215 557 A C 2.410 180.014 177.584 0.033 0.000 1.186 557 A CA 1.698 53.664 52.037 -0.118 0.000 0.616 557 A CB -0.515 18.223 19.000 -0.437 0.000 0.823 557 A HN 0.486 nan 8.150 nan 0.000 0.442 558 R N -1.808 118.751 120.500 0.097 0.000 2.083 558 R HA -0.156 4.188 4.340 0.008 0.000 0.237 558 R C 2.203 178.551 176.300 0.079 0.000 1.137 558 R CA 1.768 57.953 56.100 0.142 0.000 0.951 558 R CB -0.414 29.948 30.300 0.104 0.000 0.851 558 R HN 0.501 nan 8.270 nan 0.000 0.434 559 M N 0.676 120.282 119.600 0.010 0.000 2.149 559 M HA -0.097 4.388 4.480 0.008 0.000 0.261 559 M C 2.050 178.261 176.300 -0.148 0.000 1.064 559 M CA 1.656 56.890 55.300 -0.109 0.000 1.102 559 M CB -0.334 32.185 32.600 -0.135 0.000 1.369 559 M HN 0.187 nan 8.290 nan 0.000 0.408 560 A N -0.895 121.991 122.820 0.110 0.000 1.930 560 A HA -0.202 4.123 4.320 0.008 0.000 0.217 560 A C 2.054 179.760 177.584 0.203 0.000 1.175 560 A CA 1.693 53.891 52.037 0.268 0.000 0.627 560 A CB -0.697 18.555 19.000 0.420 0.000 0.815 560 A HN 0.692 nan 8.150 nan 0.000 0.443 561 Q N -1.802 118.086 119.800 0.146 0.000 2.369 561 Q HA -0.115 4.230 4.340 0.008 0.000 0.206 561 Q C 1.863 177.908 176.000 0.075 0.000 0.963 561 Q CA 0.774 56.654 55.803 0.129 0.000 0.894 561 Q CB -0.103 28.711 28.738 0.126 0.000 0.965 561 Q HN 0.930 nan 8.270 nan 0.000 0.475 562 W N 0.670 121.874 121.300 -0.160 0.000 2.441 562 W HA -0.105 4.560 4.660 0.008 0.000 0.302 562 W C 1.386 177.705 176.519 -0.334 0.000 1.191 562 W CA 0.649 57.857 57.345 -0.227 0.000 1.327 562 W CB 0.124 29.430 29.460 -0.256 0.000 1.128 562 W HN 0.064 nan 8.180 nan 0.000 0.522 563 I N 0.574 120.924 120.570 -0.367 0.000 2.286 563 I HA -0.260 3.915 4.170 0.008 0.000 0.248 563 I C 1.056 176.732 176.117 -0.734 0.000 1.115 563 I CA 1.533 62.393 61.300 -0.733 0.000 1.392 563 I CB -1.557 35.742 38.000 -1.168 0.000 1.065 563 I HN -0.030 nan 8.210 nan 0.000 0.418 564 Y N 1.860 122.068 120.300 -0.154 0.000 2.683 564 Y HA 0.207 4.762 4.550 0.008 0.000 0.297 564 Y C 1.278 177.101 175.900 -0.128 0.000 1.147 564 Y CA -0.964 57.080 58.100 -0.093 0.000 1.274 564 Y CB -0.803 37.658 38.460 0.002 0.000 1.143 564 Y HN 0.326 nan 8.280 nan 0.000 0.527 565 Q N -1.183 118.501 119.800 -0.193 0.000 2.474 565 Q HA -0.002 4.342 4.340 0.008 0.000 0.256 565 Q C -0.279 175.588 176.000 -0.221 0.000 1.048 565 Q CA 0.184 55.788 55.803 -0.331 0.000 0.922 565 Q CB 0.014 28.330 28.738 -0.703 0.000 1.288 565 Q HN 0.699 nan 8.270 nan 0.000 0.484 566 H N -0.296 118.745 119.070 -0.048 0.000 3.010 566 H HA -0.193 4.368 4.556 0.008 0.000 0.272 566 H C -0.808 174.524 175.328 0.005 0.000 1.151 566 H CA 0.739 56.771 56.048 -0.027 0.000 1.159 566 H CB -1.464 28.262 29.762 -0.060 0.000 1.295 566 H HN 0.929 nan 8.280 nan 0.000 0.344 567 E N -0.877 119.382 120.200 0.098 0.000 2.297 567 E HA -0.199 4.156 4.350 0.008 0.000 0.228 567 E C -0.536 176.126 176.600 0.104 0.000 1.213 567 E CA 0.614 57.073 56.400 0.097 0.000 0.712 567 E CB -0.862 28.887 29.700 0.082 0.000 1.202 567 E HN 0.498 nan 8.360 nan 0.000 0.376 568 S N 0.406 116.178 115.700 0.120 0.000 2.718 568 S HA 0.217 4.692 4.470 0.008 0.000 0.300 568 S C 0.780 175.494 174.600 0.190 0.000 1.117 568 S CA -0.424 57.844 58.200 0.113 0.000 1.002 568 S CB 1.175 64.418 63.200 0.072 0.000 1.092 568 S HN 0.399 nan 8.310 nan 0.000 0.542 569 D N 0.099 120.597 120.400 0.164 0.000 2.358 569 D HA 0.148 4.793 4.640 0.008 0.000 0.241 569 D C 1.247 177.698 176.300 0.251 0.000 1.094 569 D CA 0.759 54.903 54.000 0.240 0.000 0.907 569 D CB -0.805 40.092 40.800 0.160 0.000 0.893 569 D HN 0.687 nan 8.370 nan 0.000 0.528 570 G N 0.283 109.121 108.800 0.064 0.000 2.793 570 G HA2 -0.359 3.606 3.960 0.008 0.000 0.334 570 G HA3 -0.359 3.606 3.960 0.008 0.000 0.334 570 G C 0.116 174.894 174.900 -0.202 0.000 1.186 570 G CA 0.733 45.679 45.100 -0.256 0.000 0.960 570 G HN 0.310 nan 8.290 nan 0.000 0.562 575 H N -0.290 118.841 119.070 0.101 0.000 2.847 575 H HA -0.035 4.526 4.556 0.008 0.000 0.336 575 H C 0.400 175.769 175.328 0.068 0.000 1.221 575 H CA 0.794 56.891 56.048 0.082 0.000 1.162 575 H CB -1.066 28.735 29.762 0.066 0.000 1.566 575 H HN 1.438 nan 8.280 nan 0.000 0.430 576 S N -0.224 115.578 115.700 0.169 0.000 2.745 576 S HA 0.463 4.938 4.470 0.008 0.000 0.292 576 S C 1.227 175.855 174.600 0.047 0.000 1.127 576 S CA -0.352 57.900 58.200 0.087 0.000 1.007 576 S CB 1.888 65.123 63.200 0.057 0.000 1.165 576 S HN 0.339 nan 8.310 nan 0.000 0.544 577 L N 1.501 122.722 121.223 -0.003 0.000 2.072 577 L HA 0.105 4.450 4.340 0.008 0.000 0.205 577 L C 2.071 178.899 176.870 -0.071 0.000 1.079 577 L CA 1.488 56.312 54.840 -0.027 0.000 0.752 577 L CB -0.385 41.648 42.059 -0.044 0.000 0.906 577 L HN 0.635 nan 8.230 nan 0.000 0.436 578 V N -0.226 119.590 119.914 -0.163 0.000 2.809 578 V HA -0.226 3.899 4.120 0.008 0.000 0.256 578 V C 2.185 178.144 176.094 -0.225 0.000 1.080 578 V CA 1.832 63.967 62.300 -0.276 0.000 1.102 578 V CB -1.066 30.420 31.823 -0.562 0.000 0.705 578 V HN 0.578 nan 8.190 nan 0.000 0.475 579 N N 0.867 119.534 118.700 -0.055 0.000 2.188 579 N HA -0.192 4.552 4.740 0.008 0.000 0.184 579 N C 2.014 177.547 175.510 0.038 0.000 1.018 579 N CA 1.465 54.565 53.050 0.083 0.000 0.858 579 N CB -0.038 38.565 38.487 0.192 0.000 0.989 579 N HN 0.542 nan 8.380 nan 0.000 0.426 580 K N 1.074 121.500 120.400 0.044 0.000 2.097 580 K HA -0.047 4.277 4.320 0.008 0.000 0.205 580 K C 1.889 178.525 176.600 0.060 0.000 1.050 580 K CA 1.354 57.685 56.287 0.074 0.000 0.938 580 K CB -0.776 31.768 32.500 0.075 0.000 0.718 580 K HN 0.281 nan 8.250 nan 0.000 0.442 581 M N 0.086 119.700 119.600 0.024 0.000 2.159 581 M HA 0.023 4.508 4.480 0.008 0.000 0.263 581 M C 2.475 178.752 176.300 -0.038 0.000 1.063 581 M CA 1.530 56.875 55.300 0.074 0.000 1.110 581 M CB -0.403 32.287 32.600 0.149 0.000 1.374 581 M HN 0.386 nan 8.290 nan 0.000 0.411 582 L N 0.475 121.519 121.223 -0.298 0.000 1.989 582 L HA -0.255 4.090 4.340 0.008 0.000 0.211 582 L C 2.733 179.408 176.870 -0.326 0.000 1.071 582 L CA 1.716 56.222 54.840 -0.557 0.000 0.749 582 L CB -0.264 41.488 42.059 -0.512 0.000 0.890 582 L HN 0.215 nan 8.230 nan 0.000 0.431 583 R N -0.266 120.116 120.500 -0.196 0.000 2.091 583 R HA -0.196 4.149 4.340 0.008 0.000 0.238 583 R C 1.916 178.026 176.300 -0.316 0.000 1.136 583 R CA 1.826 57.783 56.100 -0.239 0.000 0.959 583 R CB -0.539 29.749 30.300 -0.020 0.000 0.856 583 R HN 0.466 nan 8.270 nan 0.000 0.437 584 D N 0.525 120.916 120.400 -0.015 0.000 2.144 584 D HA -0.147 4.497 4.640 0.008 0.000 0.199 584 D C 1.726 178.190 176.300 0.272 0.000 0.984 584 D CA 0.862 54.987 54.000 0.209 0.000 0.834 584 D CB -0.052 40.909 40.800 0.269 0.000 0.955 584 D HN 0.066 nan 8.370 nan 0.000 0.465 585 L N -0.338 121.002 121.223 0.194 0.000 2.162 585 L HA 0.069 4.414 4.340 0.008 0.000 0.205 585 L C 1.781 178.705 176.870 0.089 0.000 1.086 585 L CA 1.285 56.280 54.840 0.259 0.000 0.778 585 L CB -0.043 42.192 42.059 0.294 0.000 0.928 585 L HN -0.002 nan 8.230 nan 0.000 0.446 586 L N -2.391 118.750 121.223 -0.136 0.000 2.357 586 L HA 0.090 4.435 4.340 0.008 0.000 0.211 586 L C 1.554 178.276 176.870 -0.247 0.000 1.075 586 L CA 0.242 54.912 54.840 -0.282 0.000 0.830 586 L CB -0.181 41.478 42.059 -0.667 0.000 0.996 586 L HN 0.161 nan 8.230 nan 0.000 0.467 587 F N -1.846 118.085 119.950 -0.033 0.000 2.637 587 F HA 0.174 4.706 4.527 0.008 0.000 0.284 587 F C 0.941 176.784 175.800 0.071 0.000 1.105 587 F CA -0.865 57.104 58.000 -0.052 0.000 1.356 587 F CB -0.341 38.553 39.000 -0.176 0.000 1.096 587 F HN -0.056 nan 8.300 nan 0.000 0.616 588 H N 0.772 120.033 119.070 0.318 0.000 2.652 588 H HA 0.368 4.929 4.556 0.008 0.000 0.298 588 H C 0.330 175.830 175.328 0.286 0.000 1.076 588 H CA -0.780 55.418 56.048 0.249 0.000 1.360 588 H CB 0.921 30.798 29.762 0.192 0.000 1.421 588 H HN -0.148 nan 8.280 nan 0.000 0.464 589 R N 2.036 122.755 120.500 0.365 0.000 2.679 589 R HA -0.038 4.307 4.340 0.008 0.000 0.268 589 R C -0.676 175.815 176.300 0.319 0.000 1.044 589 R CA -0.180 56.129 56.100 0.350 0.000 1.105 589 R CB 0.392 30.835 30.300 0.238 0.000 0.989 589 R HN 0.586 nan 8.270 nan 0.000 0.447 590 Y N 3.312 123.761 120.300 0.248 0.000 2.624 590 Y HA 0.030 4.585 4.550 0.008 0.000 0.354 590 Y C 0.105 176.030 175.900 0.042 0.000 1.051 590 Y CA 0.200 58.312 58.100 0.021 0.000 1.377 590 Y CB 0.080 38.393 38.460 -0.245 0.000 1.168 590 Y HN 0.588 nan 8.280 nan 0.000 0.525 591 E N 0.000 120.199 120.200 -0.002 0.000 2.725 591 E HA 0.000 4.355 4.350 0.008 0.000 0.291 591 E CA 0.000 56.434 56.400 0.056 0.000 0.976 591 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 591 E HN 0.000 nan 8.360 nan 0.000 0.440