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 8gep_1_A DATA FIRST_RESID 81 DATA SEQUENCE LLRCRLPGGV ITTKQWQAID KFAGENTIYG SIRLTNRQTF QFHGILXXXX DATA SEQUENCE XPVHQMLHSV GLDALXXXND MNRNVLCTSN PYESQLHAEA YEWAKKISEH DATA SEQUENCE LLPXXXXXXX XXXXXXXXXX XXXXXXXXXT YLPRKFKTTV VIPPQNDIDL DATA SEQUENCE HANDMNFVAI AENGKLVGFN LLVGGGLSIE HGNKKTYART ASEFGYLPLE DATA SEQUENCE HTLAVAEAVV TTQRDWGNRT DRKNAKTKYT LERVGVETFK AEVERRAGIK DATA SEQUENCE FEPIRPYEFT GRGDRIGWVK GIDDNWHLTL FIENGRILDY PARPLKTGLL DATA SEQUENCE EIAKIHKGDF RITANQNLII AGVPESEKAK IEKIAKESGL MNAVTPQREN DATA SEQUENCE SMACVSFPTC PLAMAEAERF LPSFIDNIDN LMAKHGVSDE HIVMRVTGCP DATA SEQUENCE NGCGRAMLAE VGLVGKAPGR YNLHLGGNRI GTRIPRMYKE NITEPEILAS DATA SEQUENCE LDELIGRWAK EREAGEGFGD FTVRAGIIRP VLDPARDLWD 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.888 176.870 0.030 0.000 1.165 81 L CA 0.000 54.871 54.840 0.052 0.000 0.813 81 L CB 0.000 42.088 42.059 0.048 0.000 0.961 82 L N 4.593 125.811 121.223 -0.009 0.000 2.506 82 L HA 0.712 5.052 4.340 0.000 0.000 0.257 82 L C -1.429 175.333 176.870 -0.180 0.000 0.964 82 L CA -0.224 54.587 54.840 -0.049 0.000 0.836 82 L CB 2.017 44.069 42.059 -0.013 0.000 1.384 82 L HN 0.819 nan 8.230 nan 0.000 0.410 83 R N 3.243 123.605 120.500 -0.230 0.000 2.621 83 R HA 0.605 4.945 4.340 0.000 0.000 0.284 83 R C -1.663 174.385 176.300 -0.419 0.000 0.998 83 R CA -0.572 55.291 56.100 -0.395 0.000 0.895 83 R CB 1.686 31.822 30.300 -0.272 0.000 1.195 83 R HN 0.829 nan 8.270 nan 0.000 0.450 84 C N 3.500 122.370 119.300 -0.716 0.000 2.401 84 C HA 0.448 4.908 4.460 0.000 0.000 0.365 84 C C 0.426 175.235 174.990 -0.300 0.000 1.250 84 C CA -0.594 58.132 59.018 -0.487 0.000 2.131 84 C CB 0.633 28.032 27.740 -0.568 0.000 2.445 84 C HN 0.921 nan 8.230 nan 0.000 0.550 85 R N 4.030 124.449 120.500 -0.134 0.000 2.309 85 R HA 0.416 4.756 4.340 0.000 0.000 0.331 85 R C -1.090 175.201 176.300 -0.014 0.000 1.116 85 R CA -0.156 55.906 56.100 -0.064 0.000 0.970 85 R CB 0.033 30.315 30.300 -0.029 0.000 1.024 85 R HN 0.755 nan 8.270 nan 0.000 0.472 86 L N 8.062 129.288 121.223 0.005 0.000 2.495 86 L HA 0.391 4.731 4.340 0.000 0.000 0.248 86 L C -2.210 174.730 176.870 0.115 0.000 1.229 86 L CA -2.070 52.821 54.840 0.086 0.000 0.942 86 L CB 1.437 43.575 42.059 0.132 0.000 1.242 86 L HN 0.519 nan 8.230 nan 0.000 0.484 87 P HA 0.045 nan 4.420 nan 0.000 0.261 87 P C 0.950 178.433 177.300 0.306 0.000 1.173 87 P CA 1.406 64.597 63.100 0.152 0.000 0.760 87 P CB 0.683 32.433 31.700 0.083 0.000 0.783 88 G N 3.026 111.977 108.800 0.251 0.000 2.196 88 G HA2 -0.247 3.713 3.960 0.000 0.000 0.268 88 G HA3 -0.247 3.713 3.960 0.000 0.000 0.268 88 G C 0.958 175.957 174.900 0.165 0.000 0.975 88 G CA 0.521 45.794 45.100 0.288 0.000 0.648 88 G HN 1.078 nan 8.290 nan 0.000 0.538 89 G N -2.360 106.525 108.800 0.141 0.000 2.189 89 G HA2 -0.086 3.874 3.960 0.000 0.000 0.267 89 G HA3 -0.086 3.874 3.960 0.000 0.000 0.267 89 G C 0.526 175.486 174.900 0.099 0.000 0.975 89 G CA 0.788 45.956 45.100 0.113 0.000 0.644 89 G HN 1.737 nan 8.290 nan 0.000 0.537 90 V N 1.606 121.546 119.914 0.042 0.000 2.470 90 V HA 0.603 4.723 4.120 0.000 0.000 0.276 90 V C 0.690 176.835 176.094 0.084 0.000 1.040 90 V CA 0.277 62.561 62.300 -0.026 0.000 1.008 90 V CB 1.411 33.029 31.823 -0.341 0.000 0.990 90 V HN 0.472 nan 8.190 nan 0.000 0.477 91 I N 4.462 125.103 120.570 0.118 0.000 2.730 91 I HA 0.621 4.792 4.170 0.000 0.000 0.298 91 I C 0.474 176.633 176.117 0.070 0.000 1.089 91 I CA -0.319 61.072 61.300 0.152 0.000 1.041 91 I CB 2.646 40.807 38.000 0.268 0.000 1.235 91 I HN 0.761 nan 8.210 nan 0.000 0.423 92 T N 1.248 115.827 114.554 0.041 0.000 2.882 92 T HA 0.192 4.542 4.350 0.000 0.000 0.287 92 T C 1.266 175.912 174.700 -0.089 0.000 1.014 92 T CA 0.181 62.252 62.100 -0.048 0.000 1.049 92 T CB 1.265 70.117 68.868 -0.027 0.000 1.001 92 T HN 0.789 nan 8.240 nan 0.000 0.525 93 T N -0.606 113.811 114.554 -0.228 0.000 2.788 93 T HA -0.138 4.212 4.350 0.000 0.000 0.268 93 T C 1.800 176.499 174.700 -0.002 0.000 1.044 93 T CA 1.248 63.206 62.100 -0.236 0.000 1.139 93 T CB -0.408 68.305 68.868 -0.260 0.000 0.867 93 T HN 0.689 nan 8.240 nan 0.000 0.454 94 K N 1.196 121.589 120.400 -0.012 0.000 2.025 94 K HA -0.057 4.263 4.320 0.000 0.000 0.207 94 K C 2.629 179.256 176.600 0.044 0.000 1.049 94 K CA 1.254 57.554 56.287 0.021 0.000 0.933 94 K CB -0.199 32.303 32.500 0.004 0.000 0.714 94 K HN 0.456 nan 8.250 nan 0.000 0.438 95 Q N -0.791 119.037 119.800 0.047 0.000 2.167 95 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 95 Q C 1.761 177.774 176.000 0.021 0.000 0.970 95 Q CA 1.242 57.068 55.803 0.038 0.000 0.855 95 Q CB -0.231 28.539 28.738 0.054 0.000 0.911 95 Q HN 0.505 nan 8.270 nan 0.000 0.438 96 W N 1.770 123.032 121.300 -0.064 0.000 2.358 96 W HA -0.213 4.447 4.660 0.000 0.000 0.303 96 W C 1.408 177.926 176.519 -0.002 0.000 1.208 96 W CA 1.589 58.914 57.345 -0.033 0.000 1.274 96 W CB 0.033 29.530 29.460 0.062 0.000 1.138 96 W HN 0.256 nan 8.180 nan 0.000 0.515 97 Q N -0.006 119.860 119.800 0.111 0.000 2.170 97 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 97 Q C 2.481 178.467 176.000 -0.023 0.000 0.976 97 Q CA 1.865 57.703 55.803 0.058 0.000 0.858 97 Q CB -0.393 28.402 28.738 0.095 0.000 0.907 97 Q HN 0.243 nan 8.270 nan 0.000 0.433 98 A N 1.255 124.058 122.820 -0.028 0.000 1.872 98 A HA -0.131 4.189 4.320 0.000 0.000 0.214 98 A C 2.074 179.654 177.584 -0.007 0.000 1.187 98 A CA 1.231 53.266 52.037 -0.003 0.000 0.614 98 A CB -0.705 18.304 19.000 0.016 0.000 0.826 98 A HN 0.526 nan 8.150 nan 0.000 0.442 99 I N -2.207 118.294 120.570 -0.115 0.000 2.676 99 I HA -0.084 4.086 4.170 0.000 0.000 0.259 99 I C 1.755 177.836 176.117 -0.061 0.000 1.194 99 I CA 2.170 63.447 61.300 -0.039 0.000 1.473 99 I CB -0.463 37.295 38.000 -0.404 0.000 1.096 99 I HN 0.290 nan 8.210 nan 0.000 0.443 100 D N 1.714 121.949 120.400 -0.276 0.000 2.117 100 D HA -0.245 4.395 4.640 0.000 0.000 0.198 100 D C 2.294 178.554 176.300 -0.067 0.000 0.982 100 D CA 1.404 55.269 54.000 -0.227 0.000 0.828 100 D CB 0.018 40.681 40.800 -0.228 0.000 0.967 100 D HN 0.369 nan 8.370 nan 0.000 0.464 101 K N -0.846 119.533 120.400 -0.035 0.000 2.026 101 K HA -0.174 4.146 4.320 0.000 0.000 0.208 101 K C 2.028 178.605 176.600 -0.038 0.000 1.048 101 K CA 1.045 57.321 56.287 -0.020 0.000 0.929 101 K CB -0.402 32.102 32.500 0.007 0.000 0.713 101 K HN 0.181 nan 8.250 nan 0.000 0.439 102 F N 1.302 121.160 119.950 -0.153 0.000 2.134 102 F HA -0.128 4.399 4.527 0.000 0.000 0.299 102 F C 2.107 177.657 175.800 -0.417 0.000 1.097 102 F CA 1.430 59.261 58.000 -0.282 0.000 1.264 102 F CB -0.437 38.362 39.000 -0.335 0.000 1.001 102 F HN 0.161 nan 8.300 nan 0.000 0.479 103 A N 0.186 122.945 122.820 -0.102 0.000 1.859 103 A HA -0.181 4.140 4.320 0.000 0.000 0.217 103 A C 2.474 179.996 177.584 -0.102 0.000 1.198 103 A CA 2.106 54.102 52.037 -0.068 0.000 0.629 103 A CB -1.791 17.311 19.000 0.171 0.000 0.830 103 A HN 0.484 nan 8.150 nan 0.000 0.446 104 G N -1.376 107.372 108.800 -0.088 0.000 2.430 104 G HA2 -0.071 3.889 3.960 0.000 0.000 0.216 104 G HA3 -0.071 3.889 3.960 0.000 0.000 0.216 104 G C 1.469 176.283 174.900 -0.144 0.000 1.146 104 G CA 0.904 45.950 45.100 -0.089 0.000 0.793 104 G HN 0.639 nan 8.290 nan 0.000 0.537 105 E N 0.169 120.242 120.200 -0.212 0.000 2.086 105 E HA -0.013 4.337 4.350 0.000 0.000 0.190 105 E C 0.851 177.241 176.600 -0.350 0.000 0.975 105 E CA 0.729 56.977 56.400 -0.253 0.000 0.813 105 E CB 0.127 29.675 29.700 -0.253 0.000 0.768 105 E HN 0.427 nan 8.360 nan 0.000 0.457 106 N N -0.055 118.308 118.700 -0.562 0.000 2.351 106 N HA 0.043 4.783 4.740 0.000 0.000 0.254 106 N C -1.100 174.153 175.510 -0.429 0.000 1.241 106 N CA -0.033 52.651 53.050 -0.610 0.000 0.883 106 N CB 1.516 39.365 38.487 -1.063 0.000 1.202 106 N HN -0.008 nan 8.380 nan 0.000 0.512 107 T N -3.530 110.867 114.554 -0.260 0.000 2.906 107 T HA 0.500 4.850 4.350 0.000 0.000 0.295 107 T C 1.004 175.683 174.700 -0.035 0.000 1.075 107 T CA -0.815 61.234 62.100 -0.085 0.000 1.005 107 T CB 1.239 70.110 68.868 0.005 0.000 1.136 107 T HN -0.111 nan 8.240 nan 0.000 0.498 108 I N -0.344 120.237 120.570 0.019 0.000 2.202 108 I HA -0.080 4.090 4.170 0.000 0.000 0.242 108 I C 1.778 177.790 176.117 -0.175 0.000 1.091 108 I CA 1.356 62.593 61.300 -0.106 0.000 1.368 108 I CB -0.327 37.568 38.000 -0.174 0.000 1.058 108 I HN 0.670 nan 8.210 nan 0.000 0.410 109 Y N 0.806 121.146 120.300 0.066 0.000 2.519 109 Y HA 0.137 4.687 4.550 -0.000 0.000 0.287 109 Y C 2.068 178.002 175.900 0.056 0.000 1.128 109 Y CA 0.600 58.748 58.100 0.080 0.000 1.282 109 Y CB -0.546 37.999 38.460 0.141 0.000 1.027 109 Y HN 0.295 nan 8.280 nan 0.000 0.551 110 G N 0.726 109.618 108.800 0.154 0.000 2.212 110 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 110 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 110 G C 0.282 175.246 174.900 0.106 0.000 1.002 110 G CA 0.560 45.703 45.100 0.072 0.000 0.729 110 G HN 0.488 nan 8.290 nan 0.000 0.517 111 S N -1.023 114.798 115.700 0.201 0.000 2.718 111 S HA 0.830 5.300 4.470 0.000 0.000 0.300 111 S C -0.097 174.642 174.600 0.232 0.000 1.117 111 S CA -1.076 57.236 58.200 0.187 0.000 1.002 111 S CB 2.385 65.716 63.200 0.218 0.000 1.092 111 S HN 0.533 nan 8.310 nan 0.000 0.542 112 I N 1.288 121.961 120.570 0.171 0.000 2.382 112 I HA 0.428 4.598 4.170 0.000 0.000 0.286 112 I C -0.341 175.869 176.117 0.155 0.000 1.002 112 I CA -0.642 60.739 61.300 0.135 0.000 1.135 112 I CB 1.668 39.666 38.000 -0.003 0.000 1.288 112 I HN 0.530 nan 8.210 nan 0.000 0.448 113 R N 7.541 128.135 120.500 0.157 0.000 2.233 113 R HA 0.470 4.811 4.340 0.000 0.000 0.334 113 R C -1.165 175.214 176.300 0.132 0.000 1.037 113 R CA -0.422 55.776 56.100 0.163 0.000 0.920 113 R CB 0.149 30.605 30.300 0.259 0.000 1.137 113 R HN 0.580 nan 8.270 nan 0.000 0.492 114 L N 3.933 125.233 121.223 0.127 0.000 2.455 114 L HA 0.251 4.591 4.340 0.000 0.000 0.272 114 L C 0.951 177.860 176.870 0.065 0.000 1.174 114 L CA -0.169 54.741 54.840 0.117 0.000 0.869 114 L CB 0.687 42.802 42.059 0.093 0.000 1.130 114 L HN 0.720 nan 8.230 nan 0.000 0.474 115 T N -1.484 113.098 114.554 0.046 0.000 2.912 115 T HA 0.174 4.524 4.350 0.000 0.000 0.280 115 T C 0.890 175.595 174.700 0.008 0.000 0.989 115 T CA -0.807 61.302 62.100 0.015 0.000 0.995 115 T CB 1.142 70.000 68.868 -0.015 0.000 1.077 115 T HN 0.656 nan 8.240 nan 0.000 0.531 116 N N -0.055 118.643 118.700 -0.003 0.000 2.449 116 N HA -0.026 4.714 4.740 0.000 0.000 0.191 116 N C 0.725 176.226 175.510 -0.015 0.000 1.161 116 N CA -0.006 53.038 53.050 -0.009 0.000 0.863 116 N CB -0.263 38.217 38.487 -0.012 0.000 0.980 116 N HN 0.614 nan 8.380 nan 0.000 0.458 117 R N 0.410 120.900 120.500 -0.016 0.000 2.700 117 R HA 0.184 4.524 4.340 0.000 0.000 0.377 117 R C -0.388 175.910 176.300 -0.004 0.000 1.130 117 R CA -0.184 55.904 56.100 -0.019 0.000 1.055 117 R CB 0.006 30.287 30.300 -0.033 0.000 1.387 117 R HN 0.262 nan 8.270 nan 0.000 0.580 118 Q N -0.200 119.608 119.800 0.013 0.000 2.468 118 Q HA -0.221 4.119 4.340 0.000 0.000 0.289 118 Q C -0.190 175.846 176.000 0.060 0.000 1.299 118 Q CA 1.332 57.160 55.803 0.042 0.000 0.838 118 Q CB -1.245 27.524 28.738 0.053 0.000 1.195 118 Q HN 0.350 nan 8.270 nan 0.000 0.456 119 T N -1.442 113.135 114.554 0.038 0.000 2.681 119 T HA 0.779 5.129 4.350 0.000 0.000 0.296 119 T C -1.601 173.125 174.700 0.043 0.000 1.157 119 T CA -0.616 61.490 62.100 0.011 0.000 1.025 119 T CB 1.125 69.892 68.868 -0.168 0.000 1.441 119 T HN 0.290 nan 8.240 nan 0.000 0.504 120 F N 0.140 120.031 119.950 -0.098 0.000 2.598 120 F HA 0.876 5.403 4.527 0.000 0.000 0.327 120 F C -0.479 175.158 175.800 -0.271 0.000 1.057 120 F CA -1.035 56.867 58.000 -0.163 0.000 0.957 120 F CB 1.309 40.175 39.000 -0.222 0.000 1.278 120 F HN 0.429 nan 8.300 nan 0.000 0.484 121 Q N 1.218 120.939 119.800 -0.132 0.000 2.331 121 Q HA 0.441 4.781 4.340 0.000 0.000 0.272 121 Q C -1.906 173.939 176.000 -0.259 0.000 1.062 121 Q CA -0.795 54.828 55.803 -0.300 0.000 0.806 121 Q CB 2.891 31.458 28.738 -0.286 0.000 1.312 121 Q HN 0.565 nan 8.270 nan 0.000 0.431 122 F N 1.271 121.111 119.950 -0.183 0.000 2.394 122 F HA 0.342 4.869 4.527 0.000 0.000 0.340 122 F C 0.126 175.736 175.800 -0.316 0.000 1.105 122 F CA -0.413 57.526 58.000 -0.102 0.000 1.124 122 F CB 0.910 39.939 39.000 0.048 0.000 1.145 122 F HN 0.458 nan 8.300 nan 0.000 0.505 123 H N -0.247 119.005 119.070 0.304 0.000 2.489 123 H HA 0.521 5.077 4.556 0.000 0.000 0.343 123 H C 0.423 175.957 175.328 0.343 0.000 1.086 123 H CA -0.386 55.777 56.048 0.191 0.000 1.198 123 H CB 1.647 31.343 29.762 -0.109 0.000 1.490 123 H HN 0.809 nan 8.280 nan 0.000 0.504 124 G N 3.363 112.400 108.800 0.394 0.000 2.326 124 G HA2 -0.251 3.709 3.960 0.000 0.000 0.286 124 G HA3 -0.251 3.709 3.960 0.000 0.000 0.286 124 G C -0.170 174.837 174.900 0.179 0.000 1.096 124 G CA -0.386 44.906 45.100 0.320 0.000 1.003 124 G HN 0.599 nan 8.290 nan 0.000 0.503 125 I N 0.904 121.566 120.570 0.154 0.000 2.517 125 I HA 0.101 4.271 4.170 0.000 0.000 0.285 125 I C 1.132 177.289 176.117 0.066 0.000 1.106 125 I CA -0.826 60.538 61.300 0.107 0.000 1.402 125 I CB 0.392 38.489 38.000 0.162 0.000 1.399 125 I HN 0.059 nan 8.210 nan 0.000 0.535 133 V N -1.194 118.696 119.914 -0.040 0.000 2.490 133 V HA -0.199 3.921 4.120 0.000 0.000 0.250 133 V C 2.022 177.893 176.094 -0.373 0.000 1.061 133 V CA 2.098 64.137 62.300 -0.435 0.000 1.064 133 V CB -0.986 30.533 31.823 -0.506 0.000 0.670 133 V HN 0.302 nan 8.190 nan 0.000 0.461 134 H N 0.551 119.605 119.070 -0.026 0.000 2.403 134 H HA 0.011 4.568 4.556 0.000 0.000 0.298 134 H C 2.459 177.817 175.328 0.051 0.000 1.059 134 H CA 1.951 58.007 56.048 0.014 0.000 1.363 134 H CB -0.104 29.671 29.762 0.022 0.000 1.410 134 H HN 0.576 nan 8.280 nan 0.000 0.528 135 Q N -0.051 119.828 119.800 0.132 0.000 2.084 135 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 135 Q C 2.432 178.496 176.000 0.107 0.000 0.978 135 Q CA 0.993 56.847 55.803 0.085 0.000 0.844 135 Q CB -0.015 28.752 28.738 0.048 0.000 0.898 135 Q HN 0.273 nan 8.270 nan 0.000 0.426 136 M N 0.734 120.374 119.600 0.066 0.000 2.175 136 M HA -0.106 4.374 4.480 0.000 0.000 0.264 136 M C 1.797 178.125 176.300 0.048 0.000 1.063 136 M CA 1.364 56.698 55.300 0.056 0.000 1.119 136 M CB -0.348 32.274 32.600 0.037 0.000 1.377 136 M HN 0.241 nan 8.290 nan 0.000 0.415 137 L N -0.474 120.764 121.223 0.025 0.000 1.988 137 L HA -0.260 4.080 4.340 0.000 0.000 0.207 137 L C 2.879 179.806 176.870 0.096 0.000 1.071 137 L CA 1.648 56.518 54.840 0.050 0.000 0.744 137 L CB -1.263 40.817 42.059 0.035 0.000 0.893 137 L HN 0.429 nan 8.230 nan 0.000 0.433 138 H N 0.498 119.595 119.070 0.044 0.000 2.353 138 H HA -0.195 4.361 4.556 0.000 0.000 0.298 138 H C 2.309 177.658 175.328 0.036 0.000 1.103 138 H CA 2.136 58.212 56.048 0.046 0.000 1.293 138 H CB -0.037 29.757 29.762 0.052 0.000 1.372 138 H HN 0.434 nan 8.280 nan 0.000 0.501 139 S N 0.408 116.272 115.700 0.272 0.000 2.399 139 S HA -0.119 4.351 4.470 0.000 0.000 0.231 139 S C 2.179 176.820 174.600 0.069 0.000 1.022 139 S CA 1.583 59.898 58.200 0.191 0.000 0.983 139 S CB -1.015 62.271 63.200 0.144 0.000 0.803 139 S HN 0.374 nan 8.310 nan 0.000 0.480 140 V N -2.280 117.661 119.914 0.045 0.000 3.647 140 V HA 0.696 4.816 4.120 0.000 0.000 0.279 140 V C 1.401 177.494 176.094 -0.002 0.000 1.314 140 V CA 0.060 62.374 62.300 0.023 0.000 1.125 140 V CB -0.894 30.948 31.823 0.031 0.000 0.907 140 V HN 0.798 nan 8.190 nan 0.000 0.434 141 G N 0.295 109.065 108.800 -0.049 0.000 2.141 141 G HA2 -0.170 3.790 3.960 0.000 0.000 0.242 141 G HA3 -0.170 3.790 3.960 0.000 0.000 0.242 141 G C -0.435 174.443 174.900 -0.037 0.000 0.982 141 G CA 0.200 45.253 45.100 -0.078 0.000 0.662 141 G HN 0.431 nan 8.290 nan 0.000 0.527 142 L N 1.248 122.471 121.223 -0.000 0.000 2.334 142 L HA 0.803 5.143 4.340 0.000 0.000 0.272 142 L C 0.043 176.936 176.870 0.039 0.000 1.020 142 L CA -0.986 53.877 54.840 0.037 0.000 0.812 142 L CB 1.639 43.752 42.059 0.090 0.000 1.264 142 L HN 0.470 nan 8.230 nan 0.000 0.439 143 D N 0.085 120.506 120.400 0.036 0.000 2.645 143 D HA 0.642 5.282 4.640 0.000 0.000 0.228 143 D C -1.085 175.234 176.300 0.031 0.000 1.148 143 D CA -0.664 53.370 54.000 0.058 0.000 0.860 143 D CB 1.782 42.607 40.800 0.042 0.000 1.548 143 D HN 0.602 nan 8.370 nan 0.000 0.460 144 A N 2.562 125.426 122.820 0.075 0.000 2.412 144 A HA 0.474 4.794 4.320 0.000 0.000 0.334 144 A C 0.529 178.136 177.584 0.039 0.000 1.419 144 A CA -0.754 51.301 52.037 0.030 0.000 0.930 144 A CB -0.467 18.584 19.000 0.085 0.000 1.149 144 A HN 0.654 nan 8.150 nan 0.000 0.515 150 D N 1.243 121.702 120.400 0.099 0.000 2.277 150 D HA 0.318 4.958 4.640 0.000 0.000 0.249 150 D C 0.661 176.981 176.300 0.033 0.000 1.134 150 D CA -0.169 53.864 54.000 0.054 0.000 0.863 150 D CB 0.785 41.600 40.800 0.024 0.000 1.143 150 D HN 0.113 nan 8.370 nan 0.000 0.458 151 M N 2.345 121.935 119.600 -0.016 0.000 2.419 151 M HA 0.115 4.595 4.480 0.000 0.000 0.252 151 M C 0.186 176.492 176.300 0.010 0.000 1.143 151 M CA -0.129 55.150 55.300 -0.035 0.000 0.985 151 M CB -0.842 31.671 32.600 -0.146 0.000 1.489 151 M HN 0.406 nan 8.290 nan 0.000 0.484 152 N N 1.346 120.055 118.700 0.014 0.000 2.444 152 N HA 0.172 4.912 4.740 0.000 0.000 0.271 152 N C -0.160 175.368 175.510 0.032 0.000 1.069 152 N CA -0.160 52.916 53.050 0.044 0.000 0.965 152 N CB 1.378 39.878 38.487 0.022 0.000 1.092 152 N HN 0.051 nan 8.380 nan 0.000 0.476 153 R N 1.528 122.052 120.500 0.041 0.000 2.606 153 R HA 0.230 4.570 4.340 0.000 0.000 0.249 153 R C -0.218 176.086 176.300 0.008 0.000 1.127 153 R CA -0.747 55.358 56.100 0.008 0.000 1.133 153 R CB -0.019 30.277 30.300 -0.007 0.000 1.243 153 R HN 0.588 nan 8.270 nan 0.000 0.558 154 N N -0.226 118.467 118.700 -0.012 0.000 2.454 154 N HA -0.008 4.732 4.740 0.000 0.000 0.260 154 N C -0.905 174.610 175.510 0.009 0.000 1.218 154 N CA 0.206 53.252 53.050 -0.007 0.000 0.904 154 N CB 0.545 39.017 38.487 -0.025 0.000 1.065 154 N HN 0.144 nan 8.380 nan 0.000 0.462 155 V N 5.036 124.966 119.914 0.026 0.000 2.461 155 V HA 0.213 4.333 4.120 0.000 0.000 0.275 155 V C 0.639 176.760 176.094 0.045 0.000 1.047 155 V CA -0.506 61.815 62.300 0.035 0.000 0.955 155 V CB 0.291 32.137 31.823 0.038 0.000 0.988 155 V HN 0.463 nan 8.190 nan 0.000 0.471 156 L N 4.026 125.269 121.223 0.035 0.000 2.416 156 L HA 0.703 5.043 4.340 0.000 0.000 0.262 156 L C -0.080 176.831 176.870 0.069 0.000 1.093 156 L CA -0.320 54.547 54.840 0.046 0.000 0.801 156 L CB 1.493 43.560 42.059 0.013 0.000 1.191 156 L HN 0.707 nan 8.230 nan 0.000 0.459 157 C N 0.032 119.388 119.300 0.093 0.000 2.891 157 C HA 0.339 4.800 4.460 0.000 0.000 0.342 157 C C 0.176 175.242 174.990 0.127 0.000 1.126 157 C CA -0.446 58.643 59.018 0.118 0.000 1.322 157 C CB 1.510 29.346 27.740 0.160 0.000 1.763 157 C HN 0.883 nan 8.230 nan 0.000 0.491 158 T N 4.854 119.481 114.554 0.122 0.000 2.750 158 T HA 0.013 4.363 4.350 0.000 0.000 0.277 158 T C 1.335 176.137 174.700 0.171 0.000 0.996 158 T CA 0.725 62.891 62.100 0.111 0.000 1.195 158 T CB 0.682 69.620 68.868 0.115 0.000 0.963 158 T HN 0.814 nan 8.240 nan 0.000 0.516 159 S N 2.641 118.381 115.700 0.066 0.000 2.387 159 S HA -0.028 4.443 4.470 0.000 0.000 0.226 159 S C 1.321 175.793 174.600 -0.213 0.000 1.026 159 S CA 0.507 58.698 58.200 -0.014 0.000 0.972 159 S CB -0.020 63.149 63.200 -0.052 0.000 0.814 159 S HN 0.714 nan 8.310 nan 0.000 0.477 160 N N 1.152 119.735 118.700 -0.196 0.000 2.711 160 N HA 0.248 4.989 4.740 0.000 0.000 0.263 160 N C -3.188 172.151 175.510 -0.284 0.000 1.667 160 N CA -1.827 51.036 53.050 -0.311 0.000 0.785 160 N CB 0.849 39.158 38.487 -0.298 0.000 1.231 160 N HN 0.074 nan 8.380 nan 0.000 0.503 161 P HA 0.003 nan 4.420 nan 0.000 0.268 161 P C 0.610 177.835 177.300 -0.126 0.000 1.204 161 P CA -0.061 62.964 63.100 -0.125 0.000 0.768 161 P CB 0.826 32.550 31.700 0.040 0.000 0.842 162 Y N 0.912 121.237 120.300 0.042 0.000 2.193 162 Y HA -0.179 4.372 4.550 0.000 0.000 0.285 162 Y C 1.808 177.726 175.900 0.030 0.000 1.166 162 Y CA 1.468 59.588 58.100 0.033 0.000 1.181 162 Y CB -0.460 38.025 38.460 0.043 0.000 0.976 162 Y HN 0.435 nan 8.280 nan 0.000 0.520 163 E N 0.443 120.748 120.200 0.176 0.000 2.069 163 E HA 0.149 4.499 4.350 0.000 0.000 0.254 163 E C 0.716 177.371 176.600 0.092 0.000 1.088 163 E CA 0.056 56.527 56.400 0.118 0.000 1.017 163 E CB 0.210 29.976 29.700 0.109 0.000 1.226 163 E HN 0.199 nan 8.360 nan 0.000 0.458 164 S N 3.028 118.772 115.700 0.073 0.000 2.409 164 S HA -0.324 4.146 4.470 0.000 0.000 0.237 164 S C 1.857 176.519 174.600 0.104 0.000 1.060 164 S CA 1.876 60.116 58.200 0.066 0.000 1.052 164 S CB -0.227 63.024 63.200 0.084 0.000 0.871 164 S HN 0.750 nan 8.310 nan 0.000 0.465 165 Q N 1.191 121.049 119.800 0.096 0.000 2.167 165 Q HA -0.025 4.316 4.340 0.000 0.000 0.202 165 Q C 1.949 178.020 176.000 0.117 0.000 0.970 165 Q CA 1.147 57.011 55.803 0.101 0.000 0.855 165 Q CB -0.727 28.056 28.738 0.075 0.000 0.911 165 Q HN 0.518 nan 8.270 nan 0.000 0.438 166 L N 0.574 121.866 121.223 0.115 0.000 2.362 166 L HA -0.127 4.213 4.340 0.000 0.000 0.219 166 L C 2.813 179.769 176.870 0.142 0.000 1.134 166 L CA 1.007 55.914 54.840 0.112 0.000 0.807 166 L CB -0.855 41.263 42.059 0.100 0.000 0.927 166 L HN 0.401 nan 8.230 nan 0.000 0.447 167 H N 0.896 120.019 119.070 0.089 0.000 2.290 167 H HA -0.216 4.340 4.556 0.000 0.000 0.298 167 H C 2.138 177.570 175.328 0.173 0.000 1.087 167 H CA 1.886 57.997 56.048 0.105 0.000 1.291 167 H CB 0.349 30.138 29.762 0.044 0.000 1.369 167 H HN 0.335 nan 8.280 nan 0.000 0.492 168 A N 0.997 123.919 122.820 0.171 0.000 1.908 168 A HA -0.202 4.118 4.320 0.000 0.000 0.218 168 A C 2.368 180.031 177.584 0.131 0.000 1.181 168 A CA 1.901 54.043 52.037 0.176 0.000 0.627 168 A CB -0.484 18.627 19.000 0.186 0.000 0.818 168 A HN 0.653 nan 8.150 nan 0.000 0.445 169 E N -0.421 119.854 120.200 0.124 0.000 2.028 169 E HA -0.042 4.308 4.350 0.000 0.000 0.190 169 E C 2.398 179.130 176.600 0.220 0.000 0.984 169 E CA 0.830 57.329 56.400 0.166 0.000 0.800 169 E CB -0.326 29.462 29.700 0.147 0.000 0.758 169 E HN 0.591 nan 8.360 nan 0.000 0.448 170 A N 1.008 123.922 122.820 0.156 0.000 1.940 170 A HA -0.241 4.080 4.320 0.000 0.000 0.219 170 A C 2.080 179.744 177.584 0.132 0.000 1.176 170 A CA 1.607 53.757 52.037 0.188 0.000 0.631 170 A CB -0.767 18.313 19.000 0.133 0.000 0.814 170 A HN 0.414 nan 8.150 nan 0.000 0.446 171 Y N 0.531 120.745 120.300 -0.143 0.000 2.200 171 Y HA -0.144 4.407 4.550 0.000 0.000 0.290 171 Y C 2.290 178.162 175.900 -0.046 0.000 1.137 171 Y CA 1.892 59.886 58.100 -0.176 0.000 1.163 171 Y CB -0.462 37.778 38.460 -0.367 0.000 0.988 171 Y HN 0.545 nan 8.280 nan 0.000 0.518 172 E N -0.901 119.155 120.200 -0.239 0.000 2.118 172 E HA -0.275 4.076 4.350 0.000 0.000 0.195 172 E C 1.780 178.168 176.600 -0.353 0.000 0.992 172 E CA 1.777 57.965 56.400 -0.354 0.000 0.804 172 E CB -0.627 28.950 29.700 -0.205 0.000 0.741 172 E HN 0.626 nan 8.360 nan 0.000 0.458 173 W N 0.227 121.431 121.300 -0.161 0.000 2.519 173 W HA 0.091 4.751 4.660 0.000 0.000 0.266 173 W C 2.398 178.790 176.519 -0.212 0.000 1.253 173 W CA 0.891 58.154 57.345 -0.137 0.000 1.274 173 W CB 0.012 29.488 29.460 0.027 0.000 1.114 173 W HN 0.204 nan 8.180 nan 0.000 0.596 174 A N 0.058 122.861 122.820 -0.028 0.000 1.897 174 A HA -0.158 4.163 4.320 0.000 0.000 0.215 174 A C 1.931 179.434 177.584 -0.134 0.000 1.181 174 A CA 1.552 53.554 52.037 -0.059 0.000 0.620 174 A CB -0.606 18.399 19.000 0.009 0.000 0.821 174 A HN 0.251 nan 8.150 nan 0.000 0.443 175 K N -0.142 120.085 120.400 -0.287 0.000 2.211 175 K HA -0.084 4.236 4.320 0.000 0.000 0.203 175 K C 1.859 178.328 176.600 -0.219 0.000 1.050 175 K CA 1.311 57.428 56.287 -0.284 0.000 0.945 175 K CB -0.087 32.130 32.500 -0.471 0.000 0.732 175 K HN 0.422 nan 8.250 nan 0.000 0.451 176 K N 0.239 120.481 120.400 -0.264 0.000 2.116 176 K HA 0.006 4.326 4.320 0.000 0.000 0.203 176 K C 2.018 178.538 176.600 -0.133 0.000 1.052 176 K CA 0.950 57.081 56.287 -0.260 0.000 0.952 176 K CB 0.033 32.237 32.500 -0.495 0.000 0.729 176 K HN 0.124 nan 8.250 nan 0.000 0.446 177 I N 0.620 121.125 120.570 -0.109 0.000 2.226 177 I HA -0.275 3.896 4.170 0.000 0.000 0.245 177 I C 2.567 178.688 176.117 0.007 0.000 1.100 177 I CA 0.964 62.232 61.300 -0.053 0.000 1.374 177 I CB -0.246 37.680 38.000 -0.123 0.000 1.057 177 I HN 0.134 nan 8.210 nan 0.000 0.413 178 S N 0.441 116.127 115.700 -0.023 0.000 2.382 178 S HA -0.201 4.269 4.470 0.000 0.000 0.228 178 S C 1.870 176.462 174.600 -0.014 0.000 1.027 178 S CA 1.594 59.789 58.200 -0.009 0.000 0.991 178 S CB -0.141 63.047 63.200 -0.021 0.000 0.823 178 S HN 0.446 nan 8.310 nan 0.000 0.469 179 E N -1.019 119.163 120.200 -0.029 0.000 2.170 179 E HA -0.046 4.304 4.350 0.000 0.000 0.191 179 E C 1.855 178.449 176.600 -0.010 0.000 0.981 179 E CA 0.775 57.157 56.400 -0.031 0.000 0.830 179 E CB -0.136 29.530 29.700 -0.056 0.000 0.775 179 E HN 0.709 nan 8.360 nan 0.000 0.470 180 H N 0.565 119.590 119.070 -0.076 0.000 2.357 180 H HA 0.008 4.564 4.556 0.000 0.000 0.301 180 H C 1.718 177.016 175.328 -0.050 0.000 1.082 180 H CA 1.288 57.299 56.048 -0.063 0.000 1.342 180 H CB 0.066 29.791 29.762 -0.061 0.000 1.389 180 H HN 0.049 nan 8.280 nan 0.000 0.511 181 L N 0.020 121.244 121.223 0.001 0.000 2.376 181 L HA -0.010 4.330 4.340 0.000 0.000 0.219 181 L C 0.300 177.122 176.870 -0.080 0.000 1.133 181 L CA -0.340 54.471 54.840 -0.050 0.000 0.816 181 L CB -0.183 41.881 42.059 0.007 0.000 0.933 181 L HN 0.169 nan 8.230 nan 0.000 0.449 182 L N 1.861 123.042 121.223 -0.070 0.000 2.525 182 L HA 0.083 4.424 4.340 0.000 0.000 0.278 182 L C -1.164 175.660 176.870 -0.076 0.000 1.218 182 L CA -0.939 53.866 54.840 -0.059 0.000 0.878 182 L CB -0.297 41.733 42.059 -0.049 0.000 1.127 182 L HN -0.064 nan 8.230 nan 0.000 0.492 211 Y N 3.599 123.886 120.300 -0.021 0.000 2.316 211 Y HA 0.682 5.232 4.550 0.000 0.000 0.331 211 Y C -0.379 175.522 175.900 0.001 0.000 1.083 211 Y CA -1.221 56.874 58.100 -0.008 0.000 1.206 211 Y CB 0.681 39.142 38.460 0.002 0.000 1.195 211 Y HN 0.795 nan 8.280 nan 0.000 0.497 212 L N 9.277 130.115 121.223 -0.643 0.000 2.312 212 L HA 0.307 4.647 4.340 0.000 0.000 0.281 212 L C -1.560 174.943 176.870 -0.612 0.000 1.070 212 L CA -1.823 52.747 54.840 -0.450 0.000 0.805 212 L CB 1.161 43.042 42.059 -0.298 0.000 1.174 212 L HN 0.564 nan 8.230 nan 0.000 0.434 213 P HA -0.106 nan 4.420 nan 0.000 0.214 213 P C 0.134 177.394 177.300 -0.067 0.000 1.163 213 P CA 1.258 64.332 63.100 -0.042 0.000 0.889 213 P CB 0.246 31.985 31.700 0.063 0.000 0.790 214 R N -1.115 119.357 120.500 -0.046 0.000 2.960 214 R HA 0.361 4.701 4.340 0.000 0.000 0.249 214 R C -0.553 175.731 176.300 -0.025 0.000 1.192 214 R CA -1.081 55.012 56.100 -0.013 0.000 1.035 214 R CB 0.646 30.973 30.300 0.046 0.000 1.234 214 R HN -0.115 nan 8.270 nan 0.000 0.493 215 K N 0.465 120.867 120.400 0.002 0.000 2.270 215 K HA 0.291 4.611 4.320 0.000 0.000 0.276 215 K C -0.861 175.792 176.600 0.088 0.000 1.023 215 K CA -0.104 56.198 56.287 0.026 0.000 0.955 215 K CB 0.679 33.184 32.500 0.008 0.000 0.975 215 K HN 0.235 nan 8.250 nan 0.000 0.471 216 F N 1.959 121.866 119.950 -0.071 0.000 2.427 216 F HA 0.339 4.866 4.527 0.000 0.000 0.346 216 F C -0.440 175.326 175.800 -0.058 0.000 1.120 216 F CA -0.506 57.455 58.000 -0.064 0.000 1.033 216 F CB 1.596 40.563 39.000 -0.054 0.000 1.126 216 F HN 0.451 nan 8.300 nan 0.000 0.462 217 K N 3.492 123.730 120.400 -0.269 0.000 2.270 217 K HA 0.648 4.968 4.320 0.000 0.000 0.255 217 K C -1.032 175.438 176.600 -0.218 0.000 0.936 217 K CA -0.786 55.402 56.287 -0.165 0.000 0.809 217 K CB 2.150 34.547 32.500 -0.171 0.000 1.131 217 K HN 0.542 nan 8.250 nan 0.000 0.427 218 T N 0.738 115.262 114.554 -0.050 0.000 2.906 218 T HA 0.572 4.922 4.350 0.000 0.000 0.295 218 T C -0.689 174.009 174.700 -0.003 0.000 1.061 218 T CA -0.892 61.205 62.100 -0.005 0.000 1.000 218 T CB 1.855 70.823 68.868 0.167 0.000 1.103 218 T HN 0.759 nan 8.240 nan 0.000 0.486 219 T N -1.771 112.780 114.554 -0.004 0.000 2.843 219 T HA 0.729 5.079 4.350 0.000 0.000 0.302 219 T C -1.377 173.349 174.700 0.044 0.000 1.232 219 T CA -0.749 61.353 62.100 0.003 0.000 1.009 219 T CB 1.313 70.150 68.868 -0.052 0.000 1.254 219 T HN 0.379 nan 8.240 nan 0.000 0.504 220 V N 1.839 121.782 119.914 0.048 0.000 2.407 220 V HA 0.601 4.721 4.120 0.000 0.000 0.291 220 V C -0.400 175.754 176.094 0.099 0.000 1.018 220 V CA -0.696 61.645 62.300 0.068 0.000 0.842 220 V CB 1.405 33.277 31.823 0.081 0.000 0.996 220 V HN 0.915 nan 8.190 nan 0.000 0.426 221 V N 5.897 125.887 119.914 0.127 0.000 2.459 221 V HA 0.555 4.676 4.120 0.000 0.000 0.295 221 V C -0.190 176.044 176.094 0.234 0.000 1.029 221 V CA -0.587 61.809 62.300 0.160 0.000 0.874 221 V CB 1.980 33.903 31.823 0.167 0.000 0.985 221 V HN 0.682 nan 8.190 nan 0.000 0.438 222 I N 5.667 126.375 120.570 0.230 0.000 2.371 222 I HA 0.355 4.525 4.170 0.000 0.000 0.282 222 I C -2.432 173.852 176.117 0.277 0.000 1.031 222 I CA -1.911 59.522 61.300 0.221 0.000 1.180 222 I CB 1.870 39.973 38.000 0.172 0.000 1.336 222 I HN 0.388 nan 8.210 nan 0.000 0.467 223 P HA 0.006 nan 4.420 nan 0.000 0.267 223 P C -2.080 175.370 177.300 0.250 0.000 1.201 223 P CA -0.616 62.631 63.100 0.246 0.000 0.775 223 P CB 0.105 31.838 31.700 0.055 0.000 0.854 224 P HA 0.113 nan 4.420 nan 0.000 0.249 224 P C -0.507 177.130 177.300 0.561 0.000 1.583 224 P CA 0.266 63.564 63.100 0.330 0.000 0.988 224 P CB 0.347 32.176 31.700 0.214 0.000 1.530 225 Q N 0.797 120.895 119.800 0.496 0.000 2.278 225 Q HA 0.293 4.633 4.340 0.000 0.000 0.257 225 Q C -0.022 176.091 176.000 0.189 0.000 0.928 225 Q CA -0.282 55.708 55.803 0.312 0.000 0.932 225 Q CB 0.843 29.646 28.738 0.109 0.000 1.221 225 Q HN -0.130 nan 8.270 nan 0.000 0.434 226 N N 1.968 120.627 118.700 -0.068 0.000 2.535 226 N HA -0.022 4.718 4.740 0.000 0.000 0.294 226 N C 0.088 175.493 175.510 -0.175 0.000 1.408 226 N CA -0.091 52.717 53.050 -0.403 0.000 0.927 226 N CB 0.459 38.437 38.487 -0.848 0.000 1.276 226 N HN 0.547 nan 8.380 nan 0.000 0.505 227 D N -0.060 120.293 120.400 -0.078 0.000 2.182 227 D HA -0.195 4.445 4.640 0.000 0.000 0.201 227 D C 1.455 177.720 176.300 -0.058 0.000 0.986 227 D CA 0.814 54.784 54.000 -0.050 0.000 0.847 227 D CB -0.218 40.561 40.800 -0.035 0.000 0.942 227 D HN 0.523 nan 8.370 nan 0.000 0.467 228 I N -2.183 118.344 120.570 -0.071 0.000 3.646 228 I HA 0.142 4.312 4.170 0.000 0.000 0.301 228 I C -0.367 175.691 176.117 -0.098 0.000 1.276 228 I CA -0.796 60.463 61.300 -0.067 0.000 1.254 228 I CB -1.082 36.892 38.000 -0.043 0.000 1.020 228 I HN -0.319 nan 8.210 nan 0.000 0.473 229 D N 1.635 121.962 120.400 -0.122 0.000 2.904 229 D HA -0.185 4.455 4.640 0.000 0.000 0.231 229 D C 1.167 177.378 176.300 -0.150 0.000 1.185 229 D CA 1.064 54.993 54.000 -0.119 0.000 0.783 229 D CB -0.350 40.406 40.800 -0.073 0.000 0.961 229 D HN 0.597 nan 8.370 nan 0.000 0.409 230 L N -0.567 120.518 121.223 -0.229 0.000 2.129 230 L HA -0.149 4.191 4.340 0.000 0.000 0.212 230 L C 1.972 178.613 176.870 -0.382 0.000 1.087 230 L CA 1.588 56.245 54.840 -0.305 0.000 0.757 230 L CB -0.669 41.176 42.059 -0.355 0.000 0.896 230 L HN 0.335 nan 8.230 nan 0.000 0.434 231 H N 0.255 119.245 119.070 -0.133 0.000 2.545 231 H HA 0.179 4.735 4.556 0.000 0.000 0.282 231 H C 2.031 177.282 175.328 -0.128 0.000 1.020 231 H CA 1.007 56.986 56.048 -0.115 0.000 1.243 231 H CB 0.106 29.819 29.762 -0.083 0.000 1.377 231 H HN 0.615 nan 8.280 nan 0.000 0.581 232 A N 0.468 123.235 122.820 -0.088 0.000 2.251 232 A HA 0.013 4.333 4.320 0.000 0.000 0.209 232 A C 0.800 178.285 177.584 -0.165 0.000 1.187 232 A CA -0.137 51.838 52.037 -0.105 0.000 0.823 232 A CB 0.097 19.043 19.000 -0.090 0.000 0.846 232 A HN 0.234 nan 8.150 nan 0.000 0.486 233 N N -0.224 118.344 118.700 -0.219 0.000 2.384 233 N HA 0.147 4.887 4.740 0.000 0.000 0.301 233 N C -0.596 174.682 175.510 -0.386 0.000 1.133 233 N CA -0.552 52.326 53.050 -0.286 0.000 0.853 233 N CB 1.379 39.707 38.487 -0.265 0.000 1.241 233 N HN 0.099 nan 8.380 nan 0.000 0.502 234 D N 0.718 120.794 120.400 -0.541 0.000 2.084 234 D HA -0.069 4.571 4.640 0.000 0.000 0.196 234 D C 0.333 176.214 176.300 -0.700 0.000 0.985 234 D CA 1.447 54.979 54.000 -0.781 0.000 0.826 234 D CB 0.501 40.336 40.800 -1.610 0.000 0.978 234 D HN 0.392 nan 8.370 nan 0.000 0.456 235 M N 0.986 120.219 119.600 -0.612 0.000 2.259 235 M HA 0.227 4.707 4.480 0.000 0.000 0.304 235 M C -1.775 174.296 176.300 -0.382 0.000 1.019 235 M CA -0.444 54.619 55.300 -0.395 0.000 0.922 235 M CB 1.819 34.423 32.600 0.006 0.000 1.600 235 M HN -0.255 nan 8.290 nan 0.000 0.433 236 N N 4.844 123.222 118.700 -0.537 0.000 2.352 236 N HA 0.418 5.159 4.740 0.000 0.000 0.291 236 N C -1.914 173.194 175.510 -0.670 0.000 1.040 236 N CA -0.332 52.444 53.050 -0.458 0.000 0.864 236 N CB 1.739 40.013 38.487 -0.355 0.000 1.440 236 N HN 0.495 nan 8.380 nan 0.000 0.483 237 F N 1.122 120.899 119.950 -0.289 0.000 2.308 237 F HA 0.277 4.804 4.527 0.000 0.000 0.370 237 F C 0.381 176.079 175.800 -0.171 0.000 1.100 237 F CA -0.790 56.959 58.000 -0.418 0.000 1.108 237 F CB 1.088 39.475 39.000 -1.023 0.000 1.293 237 F HN 0.064 nan 8.300 nan 0.000 0.478 238 V N 4.043 124.001 119.914 0.073 0.000 2.368 238 V HA 0.478 4.598 4.120 0.000 0.000 0.266 238 V C 0.569 176.850 176.094 0.311 0.000 1.045 238 V CA -0.985 61.383 62.300 0.114 0.000 0.899 238 V CB 0.586 32.291 31.823 -0.197 0.000 1.006 238 V HN 0.812 nan 8.190 nan 0.000 0.470 239 A N 7.215 130.265 122.820 0.383 0.000 2.520 239 A HA 0.492 4.812 4.320 0.000 0.000 0.245 239 A C -0.188 177.419 177.584 0.039 0.000 1.072 239 A CA 0.077 52.217 52.037 0.172 0.000 0.761 239 A CB -0.077 19.017 19.000 0.156 0.000 1.004 239 A HN 0.618 nan 8.150 nan 0.000 0.499 240 I N 1.709 122.246 120.570 -0.054 0.000 2.389 240 I HA 0.556 4.726 4.170 0.000 0.000 0.288 240 I C 0.400 176.495 176.117 -0.037 0.000 0.999 240 I CA -0.108 61.208 61.300 0.025 0.000 1.129 240 I CB 1.046 39.147 38.000 0.169 0.000 1.288 240 I HN 0.744 nan 8.210 nan 0.000 0.444 241 A N 6.227 129.038 122.820 -0.014 0.000 2.401 241 A HA 0.829 5.149 4.320 0.000 0.000 0.310 241 A C -0.654 176.923 177.584 -0.011 0.000 1.075 241 A CA -0.583 51.440 52.037 -0.024 0.000 0.746 241 A CB 1.750 20.744 19.000 -0.010 0.000 1.277 241 A HN 0.703 nan 8.150 nan 0.000 0.425 242 E N 0.622 120.813 120.200 -0.015 0.000 2.248 242 E HA 0.381 4.731 4.350 0.000 0.000 0.267 242 E C -0.987 175.611 176.600 -0.004 0.000 0.877 242 E CA -0.940 55.453 56.400 -0.011 0.000 0.759 242 E CB 1.347 31.037 29.700 -0.017 0.000 1.182 242 E HN 0.740 nan 8.360 nan 0.000 0.418 243 N N 1.668 120.368 118.700 0.001 0.000 2.699 243 N HA -0.271 4.469 4.740 0.000 0.000 0.256 243 N C 0.632 176.148 175.510 0.010 0.000 0.993 243 N CA 0.421 53.474 53.050 0.005 0.000 0.759 243 N CB -0.978 37.511 38.487 0.003 0.000 0.906 243 N HN 0.971 nan 8.380 nan 0.000 0.541 244 G N -0.560 108.249 108.800 0.015 0.000 2.180 244 G HA2 -0.423 3.537 3.960 0.000 0.000 0.263 244 G HA3 -0.423 3.537 3.960 0.000 0.000 0.263 244 G C 0.016 174.928 174.900 0.019 0.000 0.989 244 G CA 1.065 46.179 45.100 0.024 0.000 0.692 244 G HN 0.825 nan 8.290 nan 0.000 0.526 245 K N -0.019 120.384 120.400 0.005 0.000 2.292 245 K HA 0.684 5.004 4.320 0.000 0.000 0.257 245 K C -0.008 176.570 176.600 -0.037 0.000 0.940 245 K CA -1.296 54.987 56.287 -0.006 0.000 0.811 245 K CB 1.065 33.561 32.500 -0.006 0.000 1.120 245 K HN -0.045 nan 8.250 nan 0.000 0.428 246 L N 3.790 124.972 121.223 -0.067 0.000 2.456 246 L HA 0.039 4.379 4.340 0.000 0.000 0.272 246 L C 0.979 177.745 176.870 -0.173 0.000 1.189 246 L CA 0.411 55.153 54.840 -0.163 0.000 0.846 246 L CB 1.491 43.392 42.059 -0.262 0.000 1.111 246 L HN 0.717 nan 8.230 nan 0.000 0.475 247 V N -0.989 118.817 119.914 -0.181 0.000 3.548 247 V HA 0.826 4.946 4.120 0.000 0.000 0.279 247 V C 0.537 176.558 176.094 -0.121 0.000 1.446 247 V CA 0.592 62.832 62.300 -0.100 0.000 1.023 247 V CB 0.059 31.882 31.823 0.001 0.000 0.820 247 V HN 0.876 nan 8.190 nan 0.000 0.438 248 G N -0.188 108.418 108.800 -0.323 0.000 2.335 248 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 248 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 248 G C -2.151 172.294 174.900 -0.758 0.000 1.261 248 G CA -0.502 44.271 45.100 -0.544 0.000 0.871 248 G HN 0.101 nan 8.290 nan 0.000 0.491 249 F N 0.149 119.841 119.950 -0.430 0.000 2.601 249 F HA 0.557 5.084 4.527 0.000 0.000 0.309 249 F C -0.344 175.347 175.800 -0.182 0.000 1.089 249 F CA -1.067 56.827 58.000 -0.178 0.000 0.940 249 F CB 2.551 41.555 39.000 0.006 0.000 1.273 249 F HN 0.201 nan 8.300 nan 0.000 0.450 250 N N 2.052 120.840 118.700 0.147 0.000 2.434 250 N HA 0.403 5.143 4.740 0.000 0.000 0.272 250 N C -1.265 174.179 175.510 -0.110 0.000 1.040 250 N CA -0.417 52.651 53.050 0.031 0.000 0.956 250 N CB 1.680 40.095 38.487 -0.119 0.000 1.108 250 N HN 0.517 nan 8.380 nan 0.000 0.481 251 L N 3.282 124.400 121.223 -0.174 0.000 2.275 251 L HA 0.509 4.849 4.340 0.000 0.000 0.288 251 L C -1.284 175.342 176.870 -0.406 0.000 1.046 251 L CA -0.376 54.229 54.840 -0.392 0.000 0.805 251 L CB 0.655 42.465 42.059 -0.414 0.000 1.193 251 L HN 0.352 nan 8.230 nan 0.000 0.426 252 L N 5.753 126.681 121.223 -0.491 0.000 2.356 252 L HA 0.695 5.035 4.340 0.000 0.000 0.277 252 L C -0.831 175.688 176.870 -0.585 0.000 0.996 252 L CA -0.234 54.348 54.840 -0.429 0.000 0.822 252 L CB 2.110 43.990 42.059 -0.299 0.000 1.256 252 L HN 0.364 nan 8.230 nan 0.000 0.413 253 V N 1.769 121.281 119.914 -0.670 0.000 2.735 253 V HA 0.800 4.920 4.120 0.000 0.000 0.310 253 V C 0.566 176.390 176.094 -0.450 0.000 1.061 253 V CA 0.026 61.904 62.300 -0.703 0.000 0.913 253 V CB 1.692 32.790 31.823 -1.208 0.000 1.005 253 V HN 0.822 nan 8.190 nan 0.000 0.428 254 G N 2.846 111.407 108.800 -0.400 0.000 2.154 254 G HA2 -0.075 3.885 3.960 0.000 0.000 0.186 254 G HA3 -0.075 3.885 3.960 0.000 0.000 0.186 254 G C 0.397 175.169 174.900 -0.214 0.000 1.000 254 G CA -0.186 44.746 45.100 -0.280 0.000 0.664 254 G HN 1.366 nan 8.290 nan 0.000 0.513 255 G N -0.571 108.085 108.800 -0.240 0.000 2.507 255 G HA2 0.785 4.745 3.960 0.000 0.000 0.271 255 G HA3 0.785 4.745 3.960 0.000 0.000 0.271 255 G C 0.319 175.102 174.900 -0.196 0.000 1.189 255 G CA -0.068 44.931 45.100 -0.168 0.000 0.859 255 G HN 1.613 nan 8.290 nan 0.000 0.542 256 G N -0.242 108.470 108.800 -0.147 0.000 2.405 256 G HA2 0.350 4.310 3.960 0.000 0.000 0.312 256 G HA3 0.350 4.310 3.960 0.000 0.000 0.312 256 G C 0.174 175.002 174.900 -0.121 0.000 1.579 256 G CA -0.712 44.288 45.100 -0.166 0.000 0.933 256 G HN 0.560 nan 8.290 nan 0.000 0.628 257 L N 0.938 122.100 121.223 -0.102 0.000 2.408 257 L HA 0.232 4.572 4.340 0.000 0.000 0.215 257 L C 1.854 178.685 176.870 -0.066 0.000 1.081 257 L CA 0.165 54.957 54.840 -0.079 0.000 0.840 257 L CB 0.234 42.246 42.059 -0.078 0.000 1.002 257 L HN 0.550 nan 8.230 nan 0.000 0.468 258 S N 1.040 116.704 115.700 -0.061 0.000 2.552 258 S HA 0.275 4.746 4.470 0.000 0.000 0.289 258 S C -0.167 174.438 174.600 0.008 0.000 1.304 258 S CA -0.210 57.970 58.200 -0.034 0.000 1.063 258 S CB -0.018 63.168 63.200 -0.024 0.000 0.848 258 S HN 0.248 nan 8.310 nan 0.000 0.499 259 I N 0.817 121.398 120.570 0.018 0.000 3.279 259 I HA 0.711 4.882 4.170 0.000 0.000 0.315 259 I C -0.945 175.202 176.117 0.051 0.000 1.225 259 I CA -1.099 60.265 61.300 0.106 0.000 0.947 259 I CB 2.178 40.284 38.000 0.177 0.000 1.293 259 I HN 0.521 nan 8.210 nan 0.000 0.468 260 E N 1.251 121.529 120.200 0.130 0.000 2.199 260 E HA 0.348 4.698 4.350 0.000 0.000 0.265 260 E C -1.199 175.487 176.600 0.142 0.000 0.882 260 E CA -0.812 55.618 56.400 0.050 0.000 0.759 260 E CB 0.889 30.611 29.700 0.037 0.000 1.148 260 E HN 0.592 nan 8.360 nan 0.000 0.412 261 H N 2.830 122.008 119.070 0.181 0.000 3.187 261 H HA 0.033 4.590 4.556 0.000 0.000 0.286 261 H C 1.228 176.632 175.328 0.127 0.000 0.944 261 H CA 1.694 57.864 56.048 0.203 0.000 1.429 261 H CB 0.696 30.534 29.762 0.127 0.000 1.483 261 H HN 0.956 nan 8.280 nan 0.000 0.555 262 G N 3.763 112.729 108.800 0.278 0.000 2.184 262 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 262 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 262 G C 0.578 175.346 174.900 -0.220 0.000 0.975 262 G CA 0.260 45.374 45.100 0.024 0.000 0.642 262 G HN 0.640 nan 8.290 nan 0.000 0.536 263 N N 0.749 119.284 118.700 -0.274 0.000 2.469 263 N HA 0.321 5.061 4.740 0.000 0.000 0.239 263 N C 1.224 176.327 175.510 -0.678 0.000 1.053 263 N CA -0.239 52.620 53.050 -0.318 0.000 0.937 263 N CB 0.457 38.864 38.487 -0.134 0.000 1.163 263 N HN 0.407 nan 8.380 nan 0.000 0.509 264 K N 1.906 121.849 120.400 -0.762 0.000 2.555 264 K HA 0.021 4.341 4.320 0.000 0.000 0.193 264 K C 0.767 177.128 176.600 -0.398 0.000 1.032 264 K CA 0.617 56.283 56.287 -1.036 0.000 1.004 264 K CB 0.481 32.545 32.500 -0.726 0.000 0.804 264 K HN 0.427 nan 8.250 nan 0.000 0.496 265 K N 0.568 120.846 120.400 -0.204 0.000 2.379 265 K HA -0.011 4.309 4.320 0.000 0.000 0.194 265 K C 0.737 177.359 176.600 0.037 0.000 1.031 265 K CA 0.492 56.763 56.287 -0.026 0.000 1.037 265 K CB 0.508 32.953 32.500 -0.093 0.000 0.824 265 K HN 0.159 nan 8.250 nan 0.000 0.516 266 T N -0.735 113.862 114.554 0.070 0.000 2.902 266 T HA 0.492 4.842 4.350 0.000 0.000 0.283 266 T C -0.538 174.472 174.700 0.518 0.000 1.009 266 T CA -0.757 61.444 62.100 0.167 0.000 1.051 266 T CB 0.828 69.786 68.868 0.149 0.000 0.999 266 T HN 0.174 nan 8.240 nan 0.000 0.474 267 Y N -1.265 119.333 120.300 0.497 0.000 2.662 267 Y HA 0.730 5.280 4.550 0.000 0.000 0.334 267 Y C -0.840 175.120 175.900 0.099 0.000 1.185 267 Y CA -1.953 56.360 58.100 0.355 0.000 1.074 267 Y CB 0.562 39.246 38.460 0.374 0.000 1.330 267 Y HN 0.948 nan 8.280 nan 0.000 0.458 268 A N 2.630 125.582 122.820 0.221 0.000 2.304 268 A HA 0.860 5.180 4.320 0.000 0.000 0.301 268 A C -0.395 177.266 177.584 0.129 0.000 1.132 268 A CA -0.719 51.359 52.037 0.069 0.000 0.819 268 A CB 0.990 19.980 19.000 -0.017 0.000 1.094 268 A HN 0.864 nan 8.150 nan 0.000 0.492 269 R N 0.328 120.859 120.500 0.051 0.000 2.771 269 R HA 0.587 4.927 4.340 0.000 0.000 0.274 269 R C -0.521 175.791 176.300 0.021 0.000 0.987 269 R CA -0.132 56.001 56.100 0.055 0.000 0.908 269 R CB 1.824 32.178 30.300 0.090 0.000 1.213 269 R HN 0.854 nan 8.270 nan 0.000 0.468 270 T N 0.128 114.707 114.554 0.041 0.000 2.934 270 T HA 0.662 5.012 4.350 0.000 0.000 0.283 270 T C 0.356 175.174 174.700 0.197 0.000 1.005 270 T CA -0.713 61.493 62.100 0.176 0.000 1.041 270 T CB 1.597 70.449 68.868 -0.027 0.000 1.042 270 T HN 0.652 nan 8.240 nan 0.000 0.505 271 A N 1.917 124.904 122.820 0.278 0.000 2.386 271 A HA 0.574 4.894 4.320 0.000 0.000 0.248 271 A C 0.499 178.122 177.584 0.064 0.000 1.082 271 A CA -0.630 51.392 52.037 -0.025 0.000 0.789 271 A CB -0.099 18.738 19.000 -0.271 0.000 1.025 271 A HN 0.848 nan 8.150 nan 0.000 0.490 272 S N 0.517 116.210 115.700 -0.012 0.000 2.549 272 S HA 0.362 4.832 4.470 0.000 0.000 0.297 272 S C -0.399 174.247 174.600 0.076 0.000 1.115 272 S CA -0.590 57.656 58.200 0.077 0.000 1.059 272 S CB 1.183 64.465 63.200 0.136 0.000 1.046 272 S HN 0.719 nan 8.310 nan 0.000 0.506 273 E N 0.956 121.238 120.200 0.136 0.000 2.338 273 E HA 0.191 4.541 4.350 0.000 0.000 0.272 273 E C -0.423 176.332 176.600 0.258 0.000 1.029 273 E CA -0.124 56.354 56.400 0.129 0.000 0.872 273 E CB 0.438 30.224 29.700 0.145 0.000 1.015 273 E HN 0.490 nan 8.360 nan 0.000 0.417 274 F N 0.697 120.515 119.950 -0.220 0.000 2.602 274 F HA 0.322 4.849 4.527 0.000 0.000 0.284 274 F C 1.045 176.593 175.800 -0.420 0.000 1.111 274 F CA 0.883 58.665 58.000 -0.364 0.000 1.405 274 F CB 0.742 39.371 39.000 -0.618 0.000 1.121 274 F HN 0.664 nan 8.300 nan 0.000 0.603 275 G N -1.122 107.602 108.800 -0.128 0.000 2.359 275 G HA2 0.073 4.033 3.960 0.000 0.000 0.303 275 G HA3 0.073 4.033 3.960 0.000 0.000 0.303 275 G C -2.042 172.946 174.900 0.147 0.000 1.293 275 G CA -0.997 44.113 45.100 0.016 0.000 0.964 275 G HN -0.008 nan 8.290 nan 0.000 0.531 276 Y N 0.120 120.534 120.300 0.189 0.000 2.335 276 Y HA 0.763 5.313 4.550 0.000 0.000 0.323 276 Y C 0.245 176.359 175.900 0.357 0.000 1.224 276 Y CA -0.235 57.994 58.100 0.215 0.000 1.241 276 Y CB 1.309 39.852 38.460 0.138 0.000 1.235 276 Y HN 0.984 nan 8.280 nan 0.000 0.492 277 L N 3.581 124.507 121.223 -0.496 0.000 2.482 277 L HA 0.724 5.064 4.340 0.000 0.000 0.263 277 L C -3.209 173.314 176.870 -0.579 0.000 0.957 277 L CA -2.363 52.342 54.840 -0.224 0.000 0.836 277 L CB 1.948 44.109 42.059 0.169 0.000 1.324 277 L HN 0.345 nan 8.230 nan 0.000 0.406 278 P HA 0.158 nan 4.420 nan 0.000 0.272 278 P C 0.688 177.848 177.300 -0.232 0.000 1.223 278 P CA -0.451 62.560 63.100 -0.149 0.000 0.784 278 P CB 0.776 32.471 31.700 -0.009 0.000 0.923 279 L N 2.934 123.975 121.223 -0.304 0.000 2.089 279 L HA -0.238 4.102 4.340 0.000 0.000 0.213 279 L C 1.990 178.670 176.870 -0.316 0.000 1.079 279 L CA 1.948 56.527 54.840 -0.436 0.000 0.758 279 L CB -1.211 40.600 42.059 -0.412 0.000 0.891 279 L HN 0.514 nan 8.230 nan 0.000 0.433 280 E N -2.558 117.488 120.200 -0.257 0.000 2.409 280 E HA -0.209 4.142 4.350 0.000 0.000 0.198 280 E C 0.619 177.015 176.600 -0.339 0.000 1.024 280 E CA 1.155 57.392 56.400 -0.272 0.000 0.861 280 E CB -0.377 29.082 29.700 -0.402 0.000 0.788 280 E HN 0.580 nan 8.360 nan 0.000 0.521 281 H N 0.334 119.386 119.070 -0.030 0.000 2.469 281 H HA 0.231 4.787 4.556 0.000 0.000 0.286 281 H C 0.747 176.078 175.328 0.005 0.000 1.106 281 H CA 0.115 56.153 56.048 -0.018 0.000 1.055 281 H CB 0.674 30.408 29.762 -0.047 0.000 1.618 281 H HN 0.134 nan 8.280 nan 0.000 0.559 282 T N 0.546 115.130 114.554 0.051 0.000 2.698 282 T HA -0.026 4.324 4.350 0.000 0.000 0.260 282 T C 2.329 177.029 174.700 0.000 0.000 1.044 282 T CA 0.544 62.638 62.100 -0.010 0.000 1.149 282 T CB 0.037 68.727 68.868 -0.296 0.000 0.864 282 T HN 0.257 nan 8.240 nan 0.000 0.419 283 L N 0.882 122.104 121.223 -0.002 0.000 2.201 283 L HA 0.007 4.348 4.340 0.000 0.000 0.212 283 L C 2.994 179.751 176.870 -0.188 0.000 1.105 283 L CA 0.905 55.585 54.840 -0.267 0.000 0.775 283 L CB -0.717 40.990 42.059 -0.587 0.000 0.913 283 L HN 0.262 nan 8.230 nan 0.000 0.440 284 A N -0.323 122.484 122.820 -0.023 0.000 1.969 284 A HA -0.083 4.237 4.320 0.000 0.000 0.218 284 A C 2.307 179.938 177.584 0.079 0.000 1.169 284 A CA 1.267 53.328 52.037 0.041 0.000 0.635 284 A CB -0.448 18.589 19.000 0.062 0.000 0.810 284 A HN 0.193 nan 8.150 nan 0.000 0.445 285 V N -0.381 119.612 119.914 0.132 0.000 2.346 285 V HA -0.130 3.990 4.120 0.000 0.000 0.244 285 V C 3.033 179.278 176.094 0.252 0.000 1.037 285 V CA 1.599 64.033 62.300 0.223 0.000 1.029 285 V CB -1.116 30.919 31.823 0.353 0.000 0.663 285 V HN 0.567 nan 8.190 nan 0.000 0.454 286 A N -0.508 122.482 122.820 0.284 0.000 1.940 286 A HA -0.298 4.023 4.320 0.000 0.000 0.219 286 A C 2.261 179.945 177.584 0.167 0.000 1.176 286 A CA 2.211 54.434 52.037 0.309 0.000 0.631 286 A CB -0.478 18.664 19.000 0.236 0.000 0.814 286 A HN 0.616 nan 8.150 nan 0.000 0.446 287 E N -0.602 119.689 120.200 0.151 0.000 2.112 287 E HA -0.012 4.338 4.350 0.000 0.000 0.190 287 E C 2.146 178.765 176.600 0.033 0.000 0.979 287 E CA 0.704 57.176 56.400 0.119 0.000 0.814 287 E CB -0.155 29.690 29.700 0.242 0.000 0.762 287 E HN 0.569 nan 8.360 nan 0.000 0.460 288 A N 0.410 123.260 122.820 0.050 0.000 1.929 288 A HA -0.083 4.238 4.320 0.000 0.000 0.216 288 A C 2.330 179.909 177.584 -0.008 0.000 1.176 288 A CA 0.876 52.912 52.037 -0.002 0.000 0.628 288 A CB -0.458 18.554 19.000 0.019 0.000 0.816 288 A HN 0.176 nan 8.150 nan 0.000 0.444 289 V N -0.374 119.600 119.914 0.100 0.000 2.237 289 V HA -0.248 3.872 4.120 0.000 0.000 0.245 289 V C 2.582 178.719 176.094 0.072 0.000 1.046 289 V CA 2.104 64.527 62.300 0.205 0.000 1.007 289 V CB -0.840 31.130 31.823 0.244 0.000 0.638 289 V HN 0.356 nan 8.190 nan 0.000 0.445 290 V N 0.927 120.753 119.914 -0.146 0.000 2.324 290 V HA -0.306 3.814 4.120 0.000 0.000 0.250 290 V C 2.791 178.751 176.094 -0.224 0.000 1.060 290 V CA 2.773 64.823 62.300 -0.418 0.000 1.042 290 V CB -1.139 30.422 31.823 -0.438 0.000 0.650 290 V HN 0.879 nan 8.190 nan 0.000 0.450 291 T N -3.709 110.754 114.554 -0.152 0.000 2.857 291 T HA -0.162 4.188 4.350 0.000 0.000 0.266 291 T C 1.763 176.344 174.700 -0.199 0.000 1.048 291 T CA 1.751 63.766 62.100 -0.142 0.000 1.139 291 T CB -0.595 68.204 68.868 -0.115 0.000 0.874 291 T HN 0.427 nan 8.240 nan 0.000 0.455 292 T N 1.534 115.901 114.554 -0.312 0.000 2.915 292 T HA -0.055 4.295 4.350 0.000 0.000 0.269 292 T C 1.990 176.494 174.700 -0.328 0.000 1.071 292 T CA 1.321 63.018 62.100 -0.673 0.000 1.132 292 T CB -0.297 67.876 68.868 -1.160 0.000 0.878 292 T HN 0.378 nan 8.240 nan 0.000 0.479 293 Q N 1.835 121.661 119.800 0.043 0.000 2.049 293 Q HA 0.051 4.391 4.340 0.000 0.000 0.198 293 Q C 2.293 178.373 176.000 0.133 0.000 0.971 293 Q CA 1.422 57.374 55.803 0.249 0.000 0.833 293 Q CB -0.392 28.529 28.738 0.306 0.000 0.896 293 Q HN 0.421 nan 8.270 nan 0.000 0.434 294 R N -0.051 120.460 120.500 0.019 0.000 2.103 294 R HA -0.186 4.154 4.340 0.000 0.000 0.242 294 R C 0.942 177.288 176.300 0.077 0.000 1.142 294 R CA 2.028 58.137 56.100 0.015 0.000 0.960 294 R CB -0.245 30.033 30.300 -0.036 0.000 0.858 294 R HN 0.332 nan 8.270 nan 0.000 0.439 295 D N -0.819 119.623 120.400 0.069 0.000 2.149 295 D HA -0.116 4.524 4.640 0.000 0.000 0.206 295 D C 1.600 178.115 176.300 0.359 0.000 0.967 295 D CA 0.882 54.982 54.000 0.167 0.000 0.848 295 D CB -0.377 40.498 40.800 0.126 0.000 0.998 295 D HN 0.341 nan 8.370 nan 0.000 0.474 296 W N 2.149 123.492 121.300 0.070 0.000 2.905 296 W HA 0.302 4.962 4.660 0.000 0.000 0.251 296 W C 1.278 177.878 176.519 0.136 0.000 1.305 296 W CA -0.679 56.729 57.345 0.105 0.000 1.465 296 W CB -0.982 28.557 29.460 0.131 0.000 1.122 296 W HN -0.209 nan 8.180 nan 0.000 0.659 297 G N 1.509 110.510 108.800 0.336 0.000 2.484 297 G HA2 -0.107 3.853 3.960 0.000 0.000 0.235 297 G HA3 -0.107 3.853 3.960 0.000 0.000 0.235 297 G C 0.294 175.305 174.900 0.184 0.000 1.282 297 G CA -0.443 44.804 45.100 0.245 0.000 0.857 297 G HN -0.079 nan 8.290 nan 0.000 0.571 298 N N 0.270 119.058 118.700 0.146 0.000 2.412 298 N HA -0.004 4.736 4.740 0.000 0.000 0.254 298 N C 1.271 176.830 175.510 0.082 0.000 1.232 298 N CA -0.288 52.818 53.050 0.093 0.000 0.880 298 N CB 0.657 39.175 38.487 0.051 0.000 1.076 298 N HN 0.370 nan 8.380 nan 0.000 0.458 299 R N 1.859 122.398 120.500 0.065 0.000 2.210 299 R HA 0.041 4.381 4.340 0.000 0.000 0.203 299 R C 1.255 177.581 176.300 0.044 0.000 1.010 299 R CA 0.732 56.869 56.100 0.062 0.000 1.008 299 R CB -0.408 29.925 30.300 0.055 0.000 0.923 299 R HN 0.602 nan 8.270 nan 0.000 0.469 300 T N 0.390 114.960 114.554 0.027 0.000 2.896 300 T HA -0.042 4.308 4.350 0.000 0.000 0.238 300 T C 0.548 175.254 174.700 0.010 0.000 1.045 300 T CA 0.399 62.508 62.100 0.014 0.000 1.248 300 T CB -0.274 68.594 68.868 0.000 0.000 0.955 300 T HN 0.131 nan 8.240 nan 0.000 0.416 301 D N 0.449 120.845 120.400 -0.007 0.000 2.264 301 D HA 0.242 4.882 4.640 0.000 0.000 0.249 301 D C 0.956 177.249 176.300 -0.011 0.000 1.070 301 D CA -0.638 53.351 54.000 -0.019 0.000 0.912 301 D CB 1.063 41.833 40.800 -0.050 0.000 1.193 301 D HN 0.203 nan 8.370 nan 0.000 0.427 302 R N 2.086 122.585 120.500 -0.002 0.000 2.297 302 R HA 0.108 4.448 4.340 0.000 0.000 0.197 302 R C 0.826 177.125 176.300 -0.001 0.000 0.943 302 R CA 0.535 56.645 56.100 0.018 0.000 1.038 302 R CB 0.179 30.502 30.300 0.039 0.000 0.957 302 R HN 0.311 nan 8.270 nan 0.000 0.484 303 K N -0.116 120.251 120.400 -0.055 0.000 2.365 303 K HA 0.021 4.341 4.320 0.000 0.000 0.197 303 K C 1.142 177.570 176.600 -0.287 0.000 1.042 303 K CA 0.678 56.907 56.287 -0.097 0.000 0.987 303 K CB 0.110 32.538 32.500 -0.120 0.000 0.779 303 K HN 0.198 nan 8.250 nan 0.000 0.484 304 N N 0.261 118.777 118.700 -0.308 0.000 2.187 304 N HA 0.102 4.842 4.740 0.000 0.000 0.212 304 N C 1.024 176.495 175.510 -0.064 0.000 1.152 304 N CA 0.068 52.786 53.050 -0.552 0.000 0.872 304 N CB 0.567 38.823 38.487 -0.386 0.000 1.025 304 N HN 0.081 nan 8.380 nan 0.000 0.514 305 A N 0.995 123.858 122.820 0.071 0.000 1.898 305 A HA -0.061 4.259 4.320 0.000 0.000 0.216 305 A C 1.226 178.947 177.584 0.228 0.000 1.181 305 A CA 0.746 52.870 52.037 0.145 0.000 0.620 305 A CB -0.290 18.771 19.000 0.101 0.000 0.819 305 A HN 0.201 nan 8.150 nan 0.000 0.442 306 K N 0.366 120.944 120.400 0.296 0.000 2.611 306 K HA -0.014 4.306 4.320 0.000 0.000 0.280 306 K C 1.120 177.780 176.600 0.100 0.000 0.964 306 K CA 1.157 57.535 56.287 0.152 0.000 1.029 306 K CB 0.143 32.642 32.500 -0.001 0.000 0.862 306 K HN 0.327 nan 8.250 nan 0.000 0.501 307 T N 3.687 118.245 114.554 0.007 0.000 2.759 307 T HA -0.202 4.148 4.350 0.000 0.000 0.269 307 T C 1.347 175.989 174.700 -0.096 0.000 1.042 307 T CA 1.879 63.968 62.100 -0.018 0.000 1.140 307 T CB -0.219 68.583 68.868 -0.110 0.000 0.864 307 T HN 0.714 nan 8.240 nan 0.000 0.455 308 K N 0.316 120.590 120.400 -0.210 0.000 2.211 308 K HA -0.173 4.147 4.320 0.000 0.000 0.204 308 K C 1.654 178.190 176.600 -0.106 0.000 1.047 308 K CA 1.516 57.668 56.287 -0.224 0.000 0.935 308 K CB -0.497 31.777 32.500 -0.377 0.000 0.728 308 K HN 0.317 nan 8.250 nan 0.000 0.452 309 Y N 2.317 122.642 120.300 0.042 0.000 2.231 309 Y HA -0.012 4.538 4.550 0.000 0.000 0.294 309 Y C 2.768 178.743 175.900 0.124 0.000 1.120 309 Y CA 1.114 59.257 58.100 0.071 0.000 1.141 309 Y CB -0.745 37.709 38.460 -0.010 0.000 1.022 309 Y HN 0.052 nan 8.280 nan 0.000 0.523 310 T N 0.902 115.631 114.554 0.292 0.000 2.684 310 T HA -0.189 4.161 4.350 0.000 0.000 0.267 310 T C 2.165 177.045 174.700 0.300 0.000 1.036 310 T CA 1.459 63.747 62.100 0.312 0.000 1.148 310 T CB -0.694 68.405 68.868 0.385 0.000 0.863 310 T HN 0.194 nan 8.240 nan 0.000 0.436 311 L N 0.751 122.076 121.223 0.170 0.000 2.079 311 L HA -0.104 4.236 4.340 0.000 0.000 0.210 311 L C 2.846 179.820 176.870 0.173 0.000 1.081 311 L CA 1.187 56.105 54.840 0.129 0.000 0.752 311 L CB -0.412 41.636 42.059 -0.018 0.000 0.896 311 L HN 0.203 nan 8.230 nan 0.000 0.433 312 E N -0.540 119.773 120.200 0.187 0.000 2.274 312 E HA -0.158 4.193 4.350 0.000 0.000 0.194 312 E C 2.123 178.828 176.600 0.176 0.000 0.996 312 E CA 0.578 57.091 56.400 0.188 0.000 0.840 312 E CB 0.026 29.888 29.700 0.270 0.000 0.772 312 E HN 0.409 nan 8.360 nan 0.000 0.491 313 R N 0.771 121.387 120.500 0.193 0.000 2.080 313 R HA -0.056 4.284 4.340 0.000 0.000 0.222 313 R C 2.308 178.672 176.300 0.106 0.000 1.107 313 R CA 1.254 57.440 56.100 0.142 0.000 0.980 313 R CB 0.229 30.613 30.300 0.141 0.000 0.879 313 R HN 0.146 nan 8.270 nan 0.000 0.439 314 V N -3.028 116.979 119.914 0.154 0.000 3.125 314 V HA 0.412 4.532 4.120 0.000 0.000 0.249 314 V C 0.615 176.803 176.094 0.155 0.000 1.113 314 V CA 0.541 62.910 62.300 0.115 0.000 1.106 314 V CB 0.127 32.035 31.823 0.141 0.000 0.768 314 V HN 0.428 nan 8.190 nan 0.000 0.468 315 G N -0.499 108.415 108.800 0.191 0.000 2.911 315 G HA2 -0.058 3.902 3.960 0.000 0.000 0.686 315 G HA3 -0.058 3.902 3.960 0.000 0.000 0.686 315 G C -0.175 174.841 174.900 0.193 0.000 1.136 315 G CA -0.362 44.830 45.100 0.154 0.000 0.764 315 G HN 0.533 nan 8.290 nan 0.000 0.626 316 V N 1.589 121.580 119.914 0.129 0.000 2.392 316 V HA -0.151 3.969 4.120 0.000 0.000 0.249 316 V C 2.654 178.736 176.094 -0.020 0.000 1.059 316 V CA 2.680 65.034 62.300 0.090 0.000 1.051 316 V CB -0.312 31.554 31.823 0.072 0.000 0.658 316 V HN 0.769 nan 8.190 nan 0.000 0.455 317 E N -0.094 120.109 120.200 0.006 0.000 2.152 317 E HA -0.117 4.233 4.350 0.000 0.000 0.192 317 E C 2.336 178.963 176.600 0.044 0.000 0.983 317 E CA 1.548 57.934 56.400 -0.023 0.000 0.818 317 E CB -0.506 29.198 29.700 0.007 0.000 0.758 317 E HN 0.615 nan 8.360 nan 0.000 0.467 318 T N 0.985 115.621 114.554 0.137 0.000 2.777 318 T HA -0.099 4.251 4.350 0.000 0.000 0.266 318 T C 1.621 176.533 174.700 0.352 0.000 1.040 318 T CA 0.812 63.047 62.100 0.224 0.000 1.141 318 T CB -0.361 68.646 68.868 0.232 0.000 0.868 318 T HN 0.102 nan 8.240 nan 0.000 0.444 319 F N 2.101 122.194 119.950 0.239 0.000 2.186 319 F HA 0.080 4.607 4.527 0.000 0.000 0.299 319 F C 2.296 178.083 175.800 -0.022 0.000 1.090 319 F CA 1.069 59.192 58.000 0.205 0.000 1.307 319 F CB -0.142 39.026 39.000 0.281 0.000 1.019 319 F HN -0.053 nan 8.300 nan 0.000 0.489 320 K N 0.343 120.741 120.400 -0.004 0.000 2.026 320 K HA -0.185 4.135 4.320 0.000 0.000 0.208 320 K C 2.225 178.822 176.600 -0.004 0.000 1.048 320 K CA 1.373 57.484 56.287 -0.294 0.000 0.929 320 K CB -0.464 31.655 32.500 -0.634 0.000 0.713 320 K HN 0.283 nan 8.250 nan 0.000 0.439 321 A N 1.101 123.929 122.820 0.013 0.000 1.902 321 A HA -0.202 4.118 4.320 0.000 0.000 0.217 321 A C 1.978 179.567 177.584 0.007 0.000 1.181 321 A CA 1.942 54.001 52.037 0.038 0.000 0.623 321 A CB -0.593 18.438 19.000 0.052 0.000 0.818 321 A HN 0.512 nan 8.150 nan 0.000 0.443 322 E N -0.051 120.122 120.200 -0.045 0.000 2.110 322 E HA -0.113 4.237 4.350 0.000 0.000 0.193 322 E C 1.824 178.312 176.600 -0.185 0.000 0.988 322 E CA 1.470 57.770 56.400 -0.167 0.000 0.804 322 E CB -0.419 28.985 29.700 -0.493 0.000 0.745 322 E HN 0.252 nan 8.360 nan 0.000 0.458 323 V N 0.792 120.626 119.914 -0.132 0.000 2.295 323 V HA -0.252 3.868 4.120 0.000 0.000 0.246 323 V C 2.124 178.248 176.094 0.050 0.000 1.049 323 V CA 2.287 64.601 62.300 0.025 0.000 1.024 323 V CB -0.502 31.512 31.823 0.317 0.000 0.648 323 V HN 0.316 nan 8.190 nan 0.000 0.447 324 E N -0.306 119.934 120.200 0.065 0.000 2.077 324 E HA -0.240 4.110 4.350 0.000 0.000 0.193 324 E C 2.444 178.987 176.600 -0.095 0.000 0.989 324 E CA 1.190 57.542 56.400 -0.079 0.000 0.800 324 E CB -0.223 29.448 29.700 -0.048 0.000 0.746 324 E HN 0.414 nan 8.360 nan 0.000 0.452 325 R N 1.088 121.555 120.500 -0.056 0.000 2.083 325 R HA -0.138 4.202 4.340 0.000 0.000 0.237 325 R C 2.211 178.471 176.300 -0.067 0.000 1.137 325 R CA 1.459 57.526 56.100 -0.055 0.000 0.951 325 R CB 0.008 30.287 30.300 -0.034 0.000 0.851 325 R HN 0.058 nan 8.270 nan 0.000 0.434 326 R N -0.535 119.919 120.500 -0.077 0.000 2.148 326 R HA -0.032 4.308 4.340 0.000 0.000 0.227 326 R C 2.122 178.384 176.300 -0.063 0.000 1.103 326 R CA 1.059 57.115 56.100 -0.073 0.000 0.983 326 R CB -0.064 30.176 30.300 -0.099 0.000 0.874 326 R HN 0.266 nan 8.270 nan 0.000 0.451 327 A N -0.115 122.657 122.820 -0.080 0.000 1.935 327 A HA 0.173 4.493 4.320 0.000 0.000 0.214 327 A C 1.548 179.047 177.584 -0.141 0.000 1.178 327 A CA 1.195 53.173 52.037 -0.099 0.000 0.640 327 A CB -0.034 18.882 19.000 -0.140 0.000 0.825 327 A HN 0.412 nan 8.150 nan 0.000 0.447 328 G N -0.971 107.735 108.800 -0.157 0.000 2.134 328 G HA2 -0.149 3.811 3.960 0.000 0.000 0.209 328 G HA3 -0.149 3.811 3.960 0.000 0.000 0.209 328 G C 0.155 174.915 174.900 -0.234 0.000 0.993 328 G CA 0.293 45.300 45.100 -0.156 0.000 0.669 328 G HN 1.449 nan 8.290 nan 0.000 0.519 329 I N -3.865 116.520 120.570 -0.308 0.000 3.206 329 I HA 0.939 5.109 4.170 0.000 0.000 0.313 329 I C -0.623 175.290 176.117 -0.339 0.000 1.103 329 I CA -1.707 59.365 61.300 -0.379 0.000 0.985 329 I CB 1.990 39.646 38.000 -0.574 0.000 1.240 329 I HN -0.119 nan 8.210 nan 0.000 0.464 330 K N 2.153 122.382 120.400 -0.285 0.000 2.507 330 K HA 0.471 4.792 4.320 0.000 0.000 0.252 330 K C -1.531 174.980 176.600 -0.148 0.000 0.943 330 K CA -0.569 55.612 56.287 -0.176 0.000 0.808 330 K CB 1.900 34.367 32.500 -0.056 0.000 1.142 330 K HN 0.366 nan 8.250 nan 0.000 0.426 331 F N 1.848 121.827 119.950 0.048 0.000 2.545 331 F HA 0.039 4.566 4.527 0.000 0.000 0.348 331 F C 1.339 177.205 175.800 0.109 0.000 1.163 331 F CA 0.361 58.415 58.000 0.090 0.000 1.331 331 F CB 0.445 39.507 39.000 0.104 0.000 1.138 331 F HN 0.375 nan 8.300 nan 0.000 0.602 332 E N 2.390 122.824 120.200 0.390 0.000 2.250 332 E HA 0.295 4.646 4.350 0.000 0.000 0.265 332 E C -2.304 174.456 176.600 0.267 0.000 1.033 332 E CA -1.978 54.595 56.400 0.289 0.000 0.888 332 E CB 0.660 30.561 29.700 0.336 0.000 1.151 332 E HN 0.225 nan 8.360 nan 0.000 0.412 333 P HA -0.051 nan 4.420 nan 0.000 0.268 333 P C -0.381 177.008 177.300 0.148 0.000 1.208 333 P CA 0.071 63.246 63.100 0.125 0.000 0.777 333 P CB 0.398 32.139 31.700 0.069 0.000 0.875 334 I N 2.922 123.578 120.570 0.144 0.000 2.710 334 I HA -0.008 4.162 4.170 0.000 0.000 0.286 334 I C 1.263 177.460 176.117 0.134 0.000 1.181 334 I CA 0.491 61.898 61.300 0.179 0.000 1.430 334 I CB -0.155 37.963 38.000 0.197 0.000 1.367 334 I HN 0.283 nan 8.210 nan 0.000 0.577 335 R N 6.757 127.344 120.500 0.145 0.000 2.349 335 R HA 0.342 4.682 4.340 0.000 0.000 0.299 335 R C -2.274 174.128 176.300 0.170 0.000 1.027 335 R CA -1.748 54.386 56.100 0.056 0.000 0.958 335 R CB 0.323 30.588 30.300 -0.057 0.000 1.047 335 R HN 0.299 nan 8.270 nan 0.000 0.468 336 P HA -0.104 nan 4.420 nan 0.000 0.261 336 P C -1.278 176.097 177.300 0.124 0.000 1.173 336 P CA 0.778 63.908 63.100 0.052 0.000 0.760 336 P CB 0.116 31.811 31.700 -0.008 0.000 0.783 337 Y N 0.080 120.320 120.300 -0.099 0.000 2.565 337 Y HA 0.696 5.246 4.550 0.000 0.000 0.330 337 Y C -1.385 174.348 175.900 -0.278 0.000 1.150 337 Y CA -1.429 56.557 58.100 -0.190 0.000 1.055 337 Y CB 1.239 39.575 38.460 -0.207 0.000 1.337 337 Y HN 0.379 nan 8.280 nan 0.000 0.457 338 E N 1.986 121.935 120.200 -0.418 0.000 2.413 338 E HA 0.709 5.059 4.350 0.000 0.000 0.277 338 E C -2.144 174.194 176.600 -0.437 0.000 0.958 338 E CA -0.866 55.269 56.400 -0.441 0.000 0.779 338 E CB 2.125 31.700 29.700 -0.209 0.000 1.278 338 E HN 0.428 nan 8.360 nan 0.000 0.456 339 F N -0.013 119.989 119.950 0.087 0.000 2.546 339 F HA 0.524 5.052 4.527 0.000 0.000 0.320 339 F C 1.208 177.067 175.800 0.099 0.000 1.076 339 F CA -0.594 57.481 58.000 0.125 0.000 0.928 339 F CB 2.601 41.688 39.000 0.145 0.000 1.189 339 F HN 0.683 nan 8.300 nan 0.000 0.465 340 T N -1.984 112.757 114.554 0.311 0.000 2.990 340 T HA 0.611 4.961 4.350 0.000 0.000 0.250 340 T C 0.541 175.370 174.700 0.216 0.000 1.041 340 T CA 0.265 62.491 62.100 0.210 0.000 1.010 340 T CB 0.283 69.243 68.868 0.154 0.000 1.003 340 T HN 0.882 nan 8.240 nan 0.000 0.499 341 G N 0.141 109.087 108.800 0.243 0.000 2.488 341 G HA2 0.539 4.499 3.960 0.000 0.000 0.301 341 G HA3 0.539 4.499 3.960 0.000 0.000 0.301 341 G C -0.845 174.130 174.900 0.125 0.000 1.339 341 G CA -0.963 44.248 45.100 0.185 0.000 0.803 341 G HN 0.022 nan 8.290 nan 0.000 0.482 342 R N -0.869 119.679 120.500 0.080 0.000 2.541 342 R HA 0.269 4.609 4.340 0.000 0.000 0.332 342 R C 1.055 177.362 176.300 0.011 0.000 0.951 342 R CA 0.144 56.257 56.100 0.023 0.000 1.136 342 R CB 1.608 31.912 30.300 0.006 0.000 1.449 342 R HN 0.639 nan 8.270 nan 0.000 0.531 343 G N 0.452 109.261 108.800 0.015 0.000 2.537 343 G HA2 0.178 4.139 3.960 0.000 0.000 0.273 343 G HA3 0.178 4.139 3.960 0.000 0.000 0.273 343 G C -0.566 174.321 174.900 -0.021 0.000 1.189 343 G CA -0.350 44.739 45.100 -0.019 0.000 0.881 343 G HN -0.093 nan 8.290 nan 0.000 0.535 344 D N -0.682 119.702 120.400 -0.026 0.000 2.348 344 D HA 0.309 4.950 4.640 0.000 0.000 0.249 344 D C 0.331 176.613 176.300 -0.031 0.000 1.110 344 D CA -0.035 53.944 54.000 -0.036 0.000 0.967 344 D CB 1.139 41.927 40.800 -0.020 0.000 1.139 344 D HN 0.197 nan 8.370 nan 0.000 0.466 345 R N 1.184 121.658 120.500 -0.042 0.000 2.755 345 R HA 0.264 4.605 4.340 0.000 0.000 0.268 345 R C -0.232 176.066 176.300 -0.004 0.000 1.295 345 R CA -0.624 55.472 56.100 -0.006 0.000 1.379 345 R CB 0.224 30.523 30.300 -0.001 0.000 1.170 345 R HN 0.255 nan 8.270 nan 0.000 0.584 346 I N 2.066 122.631 120.570 -0.009 0.000 2.683 346 I HA 0.137 4.307 4.170 0.000 0.000 0.286 346 I C 1.389 177.501 176.117 -0.007 0.000 1.175 346 I CA 1.039 62.328 61.300 -0.019 0.000 1.429 346 I CB -0.290 37.695 38.000 -0.025 0.000 1.371 346 I HN 0.823 nan 8.210 nan 0.000 0.569 347 G N 6.265 115.034 108.800 -0.051 0.000 2.526 347 G HA2 -0.183 3.777 3.960 0.000 0.000 0.250 347 G HA3 -0.183 3.777 3.960 0.000 0.000 0.250 347 G C -1.236 173.651 174.900 -0.021 0.000 1.289 347 G CA -0.828 44.251 45.100 -0.035 0.000 0.947 347 G HN 0.551 nan 8.290 nan 0.000 0.517 348 W N -0.001 121.377 121.300 0.130 0.000 2.313 348 W HA 0.565 5.225 4.660 0.001 0.000 0.328 348 W C 0.734 177.423 176.519 0.283 0.000 1.197 348 W CA 0.251 57.741 57.345 0.241 0.000 1.235 348 W CB 1.697 31.337 29.460 0.299 0.000 1.158 348 W HN 0.912 nan 8.180 nan 0.000 0.578 349 V N 0.125 120.401 119.914 0.603 0.000 2.971 349 V HA 0.486 4.606 4.120 0.000 0.000 0.309 349 V C -0.713 175.351 176.094 -0.049 0.000 1.130 349 V CA -1.954 60.510 62.300 0.274 0.000 0.964 349 V CB 1.692 33.627 31.823 0.188 0.000 1.029 349 V HN 0.514 nan 8.190 nan 0.000 0.427 350 K N 2.037 122.167 120.400 -0.450 0.000 2.379 350 K HA 0.544 4.864 4.320 0.000 0.000 0.284 350 K C 0.749 177.150 176.600 -0.332 0.000 1.044 350 K CA 0.711 56.472 56.287 -0.877 0.000 0.974 350 K CB 0.979 33.066 32.500 -0.687 0.000 0.962 350 K HN 1.090 nan 8.250 nan 0.000 0.474 351 G N 3.476 112.055 108.800 -0.368 0.000 3.411 351 G HA2 0.310 4.270 3.960 0.000 0.000 0.186 351 G HA3 0.310 4.270 3.960 0.000 0.000 0.186 351 G C -0.432 174.434 174.900 -0.057 0.000 1.766 351 G CA -0.439 44.648 45.100 -0.022 0.000 0.971 351 G HN 0.610 nan 8.290 nan 0.000 0.590 352 I N -1.440 119.118 120.570 -0.019 0.000 2.474 352 I HA 0.568 4.738 4.170 0.000 0.000 0.294 352 I C -0.131 175.971 176.117 -0.026 0.000 1.005 352 I CA -0.966 60.329 61.300 -0.008 0.000 1.113 352 I CB 1.707 39.733 38.000 0.044 0.000 1.289 352 I HN 0.584 nan 8.210 nan 0.000 0.436 353 D N 3.098 123.485 120.400 -0.022 0.000 3.765 353 D HA -0.247 4.393 4.640 0.000 0.000 0.174 353 D C 0.269 176.561 176.300 -0.014 0.000 1.131 353 D CA 1.561 55.558 54.000 -0.005 0.000 1.081 353 D CB -0.523 40.284 40.800 0.012 0.000 0.584 353 D HN 0.952 nan 8.370 nan 0.000 0.662 354 D N 1.447 121.861 120.400 0.024 0.000 2.328 354 D HA -0.003 4.637 4.640 0.000 0.000 0.221 354 D C 0.137 176.510 176.300 0.120 0.000 1.072 354 D CA 0.079 54.129 54.000 0.084 0.000 0.850 354 D CB -0.793 40.067 40.800 0.100 0.000 0.922 354 D HN 0.286 nan 8.370 nan 0.000 0.516 355 N N 0.200 118.898 118.700 -0.003 0.000 2.492 355 N HA 0.137 4.877 4.740 0.000 0.000 0.260 355 N C -0.847 174.512 175.510 -0.251 0.000 1.215 355 N CA 0.066 53.090 53.050 -0.043 0.000 0.923 355 N CB 0.483 38.914 38.487 -0.093 0.000 1.092 355 N HN 0.115 nan 8.380 nan 0.000 0.448 356 W N 0.272 121.461 121.300 -0.184 0.000 2.864 356 W HA 0.350 5.010 4.660 0.000 0.000 0.343 356 W C -0.196 176.273 176.519 -0.083 0.000 1.109 356 W CA -0.518 56.777 57.345 -0.084 0.000 1.192 356 W CB 1.123 30.545 29.460 -0.063 0.000 1.426 356 W HN 0.324 nan 8.180 nan 0.000 0.529 357 H N 3.177 122.590 119.070 0.571 0.000 2.609 357 H HA 0.446 5.002 4.556 0.000 0.000 0.344 357 H C -1.294 174.112 175.328 0.130 0.000 1.040 357 H CA -0.903 55.317 56.048 0.286 0.000 1.216 357 H CB 2.165 31.978 29.762 0.086 0.000 1.529 357 H HN 0.231 nan 8.280 nan 0.000 0.519 358 L N 3.096 124.177 121.223 -0.237 0.000 2.294 358 L HA 0.326 4.666 4.340 0.000 0.000 0.283 358 L C -0.335 176.288 176.870 -0.412 0.000 1.015 358 L CA -0.151 54.238 54.840 -0.751 0.000 0.831 358 L CB 1.399 42.532 42.059 -1.544 0.000 1.217 358 L HN 0.448 nan 8.230 nan 0.000 0.420 359 T N 6.780 121.166 114.554 -0.280 0.000 2.738 359 T HA 0.490 4.840 4.350 0.000 0.000 0.298 359 T C -0.034 174.552 174.700 -0.190 0.000 0.962 359 T CA -0.141 61.841 62.100 -0.198 0.000 0.972 359 T CB 0.172 68.973 68.868 -0.112 0.000 0.928 359 T HN 0.432 nan 8.240 nan 0.000 0.474 360 L N 4.118 125.216 121.223 -0.208 0.000 2.275 360 L HA 0.501 4.841 4.340 0.000 0.000 0.288 360 L C 0.056 176.893 176.870 -0.054 0.000 1.046 360 L CA -1.018 53.731 54.840 -0.152 0.000 0.805 360 L CB 0.726 42.647 42.059 -0.229 0.000 1.193 360 L HN 0.566 nan 8.230 nan 0.000 0.426 361 F N 5.543 125.420 119.950 -0.120 0.000 2.495 361 F HA 0.446 4.973 4.527 0.000 0.000 0.365 361 F C -0.197 175.563 175.800 -0.067 0.000 1.090 361 F CA -0.176 57.773 58.000 -0.084 0.000 1.235 361 F CB 0.362 39.321 39.000 -0.068 0.000 1.119 361 F HN 0.210 nan 8.300 nan 0.000 0.562 362 I N 5.931 126.035 120.570 -0.776 0.000 2.503 362 I HA 0.131 4.301 4.170 0.000 0.000 0.282 362 I C -0.577 175.034 176.117 -0.844 0.000 1.059 362 I CA -0.758 60.174 61.300 -0.613 0.000 1.081 362 I CB 1.637 39.473 38.000 -0.272 0.000 1.210 362 I HN 0.584 nan 8.210 nan 0.000 0.450 363 E N 6.610 126.299 120.200 -0.851 0.000 2.493 363 E HA -0.038 4.312 4.350 0.000 0.000 0.255 363 E C 0.416 176.877 176.600 -0.232 0.000 0.999 363 E CA 0.506 56.600 56.400 -0.509 0.000 0.934 363 E CB 0.253 29.845 29.700 -0.180 0.000 0.940 363 E HN 0.574 nan 8.360 nan 0.000 0.473 364 N N 3.231 121.835 118.700 -0.159 0.000 2.765 364 N HA -0.267 4.473 4.740 0.000 0.000 0.248 364 N C 0.768 176.249 175.510 -0.049 0.000 1.063 364 N CA 1.118 54.131 53.050 -0.062 0.000 0.862 364 N CB -1.399 37.079 38.487 -0.014 0.000 1.145 364 N HN 0.865 nan 8.380 nan 0.000 0.581 365 G N 0.202 108.939 108.800 -0.105 0.000 2.180 365 G HA2 -0.398 3.562 3.960 0.000 0.000 0.263 365 G HA3 -0.398 3.562 3.960 0.000 0.000 0.263 365 G C 0.163 175.081 174.900 0.030 0.000 0.989 365 G CA 0.935 46.007 45.100 -0.048 0.000 0.692 365 G HN 0.623 nan 8.290 nan 0.000 0.526 366 R N 0.371 120.898 120.500 0.044 0.000 2.242 366 R HA 0.566 4.907 4.340 0.000 0.000 0.334 366 R C 0.249 176.644 176.300 0.159 0.000 1.071 366 R CA -0.580 55.593 56.100 0.121 0.000 0.922 366 R CB -0.144 30.244 30.300 0.147 0.000 1.023 366 R HN 0.276 nan 8.270 nan 0.000 0.458 367 I N 6.299 126.956 120.570 0.145 0.000 2.297 367 I HA 0.300 4.471 4.170 0.000 0.000 0.291 367 I C -0.761 175.391 176.117 0.058 0.000 1.033 367 I CA -0.525 60.853 61.300 0.130 0.000 1.253 367 I CB 0.830 38.938 38.000 0.180 0.000 1.396 367 I HN 0.459 nan 8.210 nan 0.000 0.476 368 L N 5.955 127.133 121.223 -0.075 0.000 2.622 368 L HA 0.488 4.828 4.340 0.000 0.000 0.258 368 L C -1.463 175.049 176.870 -0.597 0.000 0.996 368 L CA -0.490 54.154 54.840 -0.328 0.000 0.858 368 L CB 2.162 43.950 42.059 -0.452 0.000 1.449 368 L HN 0.284 nan 8.230 nan 0.000 0.411 369 D N 1.520 121.651 120.400 -0.449 0.000 2.308 369 D HA 0.425 5.065 4.640 0.000 0.000 0.251 369 D C -1.192 174.823 176.300 -0.474 0.000 1.127 369 D CA 0.677 54.485 54.000 -0.319 0.000 0.876 369 D CB 0.676 41.400 40.800 -0.127 0.000 1.176 369 D HN 0.246 nan 8.370 nan 0.000 0.446 370 Y N 0.596 120.917 120.300 0.035 0.000 2.598 370 Y HA 0.358 4.908 4.550 0.000 0.000 0.340 370 Y C -1.920 173.996 175.900 0.026 0.000 1.038 370 Y CA -2.665 55.454 58.100 0.032 0.000 1.100 370 Y CB 0.808 39.287 38.460 0.031 0.000 1.281 370 Y HN 0.159 nan 8.280 nan 0.000 0.488 371 P HA 0.098 nan 4.420 nan 0.000 0.258 371 P C -0.017 177.346 177.300 0.105 0.000 1.187 371 P CA 1.759 64.930 63.100 0.118 0.000 0.767 371 P CB 0.238 31.997 31.700 0.099 0.000 0.770 372 A N 3.660 126.527 122.820 0.078 0.000 3.153 372 A HA -0.260 4.060 4.320 0.000 0.000 0.265 372 A C 0.615 178.246 177.584 0.078 0.000 1.212 372 A CA 1.074 53.150 52.037 0.064 0.000 1.018 372 A CB -1.997 17.032 19.000 0.050 0.000 1.130 372 A HN 0.614 nan 8.150 nan 0.000 0.873 373 R N -0.664 119.906 120.500 0.117 0.000 2.718 373 R HA 0.255 4.595 4.340 0.000 0.000 0.266 373 R C -2.921 173.459 176.300 0.133 0.000 1.776 373 R CA -1.191 54.991 56.100 0.136 0.000 1.567 373 R CB 1.415 31.822 30.300 0.179 0.000 1.336 373 R HN 0.292 nan 8.270 nan 0.000 0.619 374 P HA 0.007 nan 4.420 nan 0.000 0.231 374 P C 0.889 178.212 177.300 0.038 0.000 1.756 374 P CA 0.139 63.260 63.100 0.035 0.000 0.990 374 P CB 0.042 31.760 31.700 0.030 0.000 1.973 375 L N 0.464 121.720 121.223 0.055 0.000 2.012 375 L HA -0.213 4.127 4.340 0.000 0.000 0.210 375 L C 2.660 179.561 176.870 0.051 0.000 1.073 375 L CA 1.889 56.765 54.840 0.060 0.000 0.748 375 L CB -0.806 41.322 42.059 0.116 0.000 0.891 375 L HN 0.191 nan 8.230 nan 0.000 0.431 376 K N -0.343 120.077 120.400 0.033 0.000 2.025 376 K HA -0.141 4.179 4.320 0.000 0.000 0.207 376 K C 2.035 178.699 176.600 0.105 0.000 1.049 376 K CA 1.786 58.122 56.287 0.081 0.000 0.933 376 K CB 0.003 32.517 32.500 0.024 0.000 0.714 376 K HN 0.164 nan 8.250 nan 0.000 0.438 377 T N -0.118 114.472 114.554 0.060 0.000 2.821 377 T HA -0.064 4.286 4.350 0.000 0.000 0.267 377 T C 1.717 176.463 174.700 0.076 0.000 1.046 377 T CA 1.200 63.341 62.100 0.068 0.000 1.139 377 T CB -0.459 68.433 68.868 0.040 0.000 0.871 377 T HN 0.521 nan 8.240 nan 0.000 0.454 378 G N 1.592 110.425 108.800 0.054 0.000 2.469 378 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 378 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 378 G C 1.462 176.381 174.900 0.032 0.000 1.150 378 G CA 0.583 45.703 45.100 0.033 0.000 0.763 378 G HN 0.447 nan 8.290 nan 0.000 0.561 379 L N -0.617 120.638 121.223 0.053 0.000 2.093 379 L HA 0.022 4.362 4.340 0.000 0.000 0.208 379 L C 2.667 179.670 176.870 0.221 0.000 1.085 379 L CA 0.289 55.155 54.840 0.043 0.000 0.755 379 L CB -0.327 41.802 42.059 0.117 0.000 0.904 379 L HN 0.193 nan 8.230 nan 0.000 0.435 380 L N -0.433 120.963 121.223 0.288 0.000 2.156 380 L HA -0.106 4.234 4.340 0.000 0.000 0.208 380 L C 2.520 179.508 176.870 0.196 0.000 1.095 380 L CA 1.621 56.641 54.840 0.301 0.000 0.770 380 L CB -0.538 41.653 42.059 0.219 0.000 0.914 380 L HN 0.141 nan 8.230 nan 0.000 0.439 381 E N -0.391 119.890 120.200 0.136 0.000 2.152 381 E HA -0.123 4.227 4.350 0.000 0.000 0.192 381 E C 2.333 178.997 176.600 0.107 0.000 0.983 381 E CA 1.193 57.653 56.400 0.101 0.000 0.818 381 E CB -0.062 29.681 29.700 0.071 0.000 0.758 381 E HN 0.538 nan 8.360 nan 0.000 0.467 382 I N 0.750 121.386 120.570 0.111 0.000 2.286 382 I HA -0.184 3.987 4.170 0.000 0.000 0.245 382 I C 2.386 178.637 176.117 0.223 0.000 1.104 382 I CA 0.831 62.205 61.300 0.124 0.000 1.397 382 I CB -0.244 37.779 38.000 0.039 0.000 1.072 382 I HN -0.025 nan 8.210 nan 0.000 0.417 383 A N 0.689 123.674 122.820 0.274 0.000 1.972 383 A HA -0.212 4.109 4.320 0.000 0.000 0.219 383 A C 2.269 179.928 177.584 0.124 0.000 1.169 383 A CA 1.500 53.664 52.037 0.212 0.000 0.635 383 A CB -0.401 18.784 19.000 0.309 0.000 0.810 383 A HN 0.316 nan 8.150 nan 0.000 0.446 384 K N -0.459 120.021 120.400 0.133 0.000 2.148 384 K HA -0.038 4.282 4.320 0.000 0.000 0.204 384 K C 1.723 178.367 176.600 0.074 0.000 1.050 384 K CA 1.590 57.932 56.287 0.091 0.000 0.942 384 K CB -0.260 32.291 32.500 0.086 0.000 0.724 384 K HN 0.834 nan 8.250 nan 0.000 0.446 385 I N -2.739 117.891 120.570 0.099 0.000 3.708 385 I HA 0.094 4.264 4.170 0.000 0.000 0.302 385 I C 0.732 176.923 176.117 0.124 0.000 1.255 385 I CA -0.317 61.039 61.300 0.093 0.000 1.362 385 I CB -0.187 37.869 38.000 0.093 0.000 1.100 385 I HN -0.090 nan 8.210 nan 0.000 0.434 386 H N 3.672 122.760 119.070 0.030 0.000 3.004 386 H HA 0.156 4.712 4.556 0.000 0.000 0.316 386 H C 0.833 176.147 175.328 -0.023 0.000 1.014 386 H CA 0.232 56.292 56.048 0.019 0.000 1.454 386 H CB 0.925 30.699 29.762 0.019 0.000 1.472 386 H HN 0.078 nan 8.280 nan 0.000 0.571 387 K N 3.440 123.645 120.400 -0.325 0.000 2.228 387 K HA 0.087 4.407 4.320 0.000 0.000 0.202 387 K C 1.225 177.545 176.600 -0.467 0.000 1.051 387 K CA 0.839 56.943 56.287 -0.306 0.000 0.960 387 K CB 0.275 32.706 32.500 -0.115 0.000 0.743 387 K HN 0.705 nan 8.250 nan 0.000 0.458 388 G N 1.445 109.685 108.800 -0.933 0.000 2.940 388 G HA2 0.278 4.239 3.960 0.000 0.000 0.164 388 G HA3 0.278 4.239 3.960 0.000 0.000 0.164 388 G C -0.730 173.850 174.900 -0.533 0.000 1.326 388 G CA -0.340 44.444 45.100 -0.526 0.000 1.020 388 G HN 0.194 nan 8.290 nan 0.000 0.586 389 D N -1.592 118.724 120.400 -0.139 0.000 2.627 389 D HA 0.658 5.298 4.640 0.000 0.000 0.259 389 D C -1.066 175.310 176.300 0.127 0.000 1.164 389 D CA -0.640 53.295 54.000 -0.109 0.000 1.087 389 D CB 0.772 41.529 40.800 -0.071 0.000 1.217 389 D HN 0.151 nan 8.370 nan 0.000 0.630 390 F N -1.447 118.529 119.950 0.042 0.000 2.598 390 F HA 0.598 5.125 4.527 0.000 0.000 0.327 390 F C 0.089 175.854 175.800 -0.058 0.000 1.057 390 F CA -1.121 56.841 58.000 -0.063 0.000 0.957 390 F CB 1.788 40.666 39.000 -0.202 0.000 1.278 390 F HN 0.087 nan 8.300 nan 0.000 0.484 391 R N 1.696 122.269 120.500 0.123 0.000 2.532 391 R HA 0.596 4.936 4.340 0.000 0.000 0.297 391 R C -1.311 174.997 176.300 0.013 0.000 0.984 391 R CA -0.673 55.449 56.100 0.037 0.000 0.884 391 R CB 2.271 32.541 30.300 -0.050 0.000 1.182 391 R HN 0.501 nan 8.270 nan 0.000 0.442 392 I N 3.001 123.607 120.570 0.060 0.000 2.352 392 I HA 0.103 4.273 4.170 0.000 0.000 0.290 392 I C 1.247 177.377 176.117 0.022 0.000 1.036 392 I CA -0.263 61.067 61.300 0.050 0.000 1.336 392 I CB 1.143 39.218 38.000 0.125 0.000 1.407 392 I HN 0.647 nan 8.210 nan 0.000 0.497 393 T N 2.493 117.041 114.554 -0.011 0.000 2.754 393 T HA 0.357 4.708 4.350 0.000 0.000 0.286 393 T C 1.111 175.809 174.700 -0.003 0.000 0.997 393 T CA -0.301 61.790 62.100 -0.015 0.000 0.982 393 T CB 1.532 70.379 68.868 -0.036 0.000 1.027 393 T HN 0.645 nan 8.240 nan 0.000 0.529 394 A N 0.703 123.518 122.820 -0.007 0.000 2.235 394 A HA 0.122 4.442 4.320 0.000 0.000 0.208 394 A C 1.645 179.223 177.584 -0.011 0.000 1.172 394 A CA 0.124 52.155 52.037 -0.010 0.000 0.786 394 A CB -0.594 18.395 19.000 -0.018 0.000 0.804 394 A HN 0.798 nan 8.150 nan 0.000 0.479 395 N N 0.086 118.781 118.700 -0.009 0.000 2.273 395 N HA 0.117 4.857 4.740 0.000 0.000 0.231 395 N C -0.507 174.997 175.510 -0.010 0.000 1.134 395 N CA 0.087 53.137 53.050 -0.000 0.000 0.856 395 N CB 0.413 38.908 38.487 0.013 0.000 1.068 395 N HN 0.511 nan 8.380 nan 0.000 0.510 396 Q N -0.837 118.953 119.800 -0.017 0.000 2.494 396 Q HA -0.176 4.164 4.340 0.000 0.000 0.266 396 Q C -0.551 175.408 176.000 -0.068 0.000 1.053 396 Q CA 0.841 56.627 55.803 -0.029 0.000 1.029 396 Q CB -1.139 27.579 28.738 -0.034 0.000 1.423 396 Q HN 0.385 nan 8.270 nan 0.000 0.516 397 N N -0.167 118.493 118.700 -0.066 0.000 2.741 397 N HA 0.775 5.515 4.740 0.000 0.000 0.310 397 N C -1.060 174.383 175.510 -0.112 0.000 1.295 397 N CA -0.633 52.355 53.050 -0.104 0.000 0.893 397 N CB 1.121 39.569 38.487 -0.065 0.000 1.247 397 N HN 0.057 nan 8.380 nan 0.000 0.596 398 L N 0.620 121.739 121.223 -0.174 0.000 2.431 398 L HA 0.585 4.925 4.340 0.000 0.000 0.266 398 L C -1.369 175.334 176.870 -0.278 0.000 0.978 398 L CA -0.381 54.310 54.840 -0.247 0.000 0.822 398 L CB 1.466 43.276 42.059 -0.415 0.000 1.310 398 L HN 0.452 nan 8.230 nan 0.000 0.409 399 I N 5.286 125.720 120.570 -0.228 0.000 2.377 399 I HA 0.406 4.576 4.170 0.000 0.000 0.293 399 I C -0.467 175.550 176.117 -0.168 0.000 0.987 399 I CA -0.513 60.672 61.300 -0.192 0.000 1.185 399 I CB 1.724 39.650 38.000 -0.124 0.000 1.341 399 I HN 0.451 nan 8.210 nan 0.000 0.455 400 I N 5.963 126.406 120.570 -0.212 0.000 2.287 400 I HA 0.345 4.515 4.170 0.000 0.000 0.290 400 I C 0.511 176.651 176.117 0.038 0.000 1.069 400 I CA -0.038 61.168 61.300 -0.157 0.000 1.237 400 I CB 0.757 38.508 38.000 -0.415 0.000 1.418 400 I HN 0.618 nan 8.210 nan 0.000 0.481 401 A N 4.521 127.509 122.820 0.281 0.000 2.310 401 A HA 0.681 5.002 4.320 0.000 0.000 0.299 401 A C 0.969 178.807 177.584 0.423 0.000 1.147 401 A CA 0.120 52.395 52.037 0.397 0.000 0.818 401 A CB 0.642 19.801 19.000 0.265 0.000 1.096 401 A HN 1.058 nan 8.150 nan 0.000 0.495 402 G N 0.656 109.606 108.800 0.250 0.000 2.291 402 G HA2 -0.060 3.900 3.960 0.000 0.000 0.271 402 G HA3 -0.060 3.900 3.960 0.000 0.000 0.271 402 G C -0.140 174.902 174.900 0.236 0.000 1.099 402 G CA 0.017 45.210 45.100 0.155 0.000 0.919 402 G HN 1.380 nan 8.290 nan 0.000 0.496 403 V N 1.087 121.168 119.914 0.278 0.000 2.368 403 V HA 0.341 4.461 4.120 0.000 0.000 0.266 403 V C -1.349 174.892 176.094 0.245 0.000 1.045 403 V CA -1.540 60.969 62.300 0.347 0.000 0.899 403 V CB 1.356 33.491 31.823 0.521 0.000 1.006 403 V HN 0.210 nan 8.190 nan 0.000 0.470 404 P HA 0.077 nan 4.420 nan 0.000 0.269 404 P C 0.957 178.309 177.300 0.087 0.000 1.209 404 P CA -0.087 63.087 63.100 0.123 0.000 0.776 404 P CB 0.772 32.516 31.700 0.073 0.000 0.876 405 E N 1.839 122.101 120.200 0.102 0.000 2.171 405 E HA -0.246 4.105 4.350 0.000 0.000 0.197 405 E C 1.431 177.926 176.600 -0.175 0.000 0.997 405 E CA 1.891 58.222 56.400 -0.115 0.000 0.810 405 E CB -0.118 29.564 29.700 -0.030 0.000 0.738 405 E HN 0.498 nan 8.360 nan 0.000 0.467 406 S N 0.680 116.338 115.700 -0.069 0.000 2.370 406 S HA -0.161 4.309 4.470 0.000 0.000 0.226 406 S C 1.571 176.134 174.600 -0.062 0.000 1.033 406 S CA 1.113 59.276 58.200 -0.063 0.000 1.011 406 S CB -0.199 62.989 63.200 -0.021 0.000 0.852 406 S HN 0.252 nan 8.310 nan 0.000 0.457 407 E N 1.554 121.739 120.200 -0.025 0.000 2.481 407 E HA 0.121 4.471 4.350 0.000 0.000 0.195 407 E C 1.623 178.232 176.600 0.015 0.000 1.047 407 E CA 0.205 56.617 56.400 0.019 0.000 0.867 407 E CB -0.246 29.508 29.700 0.090 0.000 0.858 407 E HN 0.644 nan 8.360 nan 0.000 0.513 408 K N 1.170 121.499 120.400 -0.120 0.000 2.074 408 K HA -0.168 4.152 4.320 0.000 0.000 0.209 408 K C 2.173 178.757 176.600 -0.027 0.000 1.048 408 K CA 1.577 57.748 56.287 -0.194 0.000 0.926 408 K CB -0.234 31.784 32.500 -0.803 0.000 0.713 408 K HN 0.084 nan 8.250 nan 0.000 0.444 409 A N 1.936 124.705 122.820 -0.085 0.000 1.883 409 A HA -0.248 4.072 4.320 0.000 0.000 0.217 409 A C 1.978 179.579 177.584 0.029 0.000 1.186 409 A CA 1.787 53.805 52.037 -0.033 0.000 0.624 409 A CB -0.404 18.562 19.000 -0.056 0.000 0.822 409 A HN 0.220 nan 8.150 nan 0.000 0.444 410 K N -0.428 119.993 120.400 0.034 0.000 1.991 410 K HA -0.131 4.190 4.320 0.000 0.000 0.212 410 K C 1.918 178.567 176.600 0.081 0.000 1.049 410 K CA 1.694 58.013 56.287 0.053 0.000 0.932 410 K CB -0.427 32.106 32.500 0.056 0.000 0.717 410 K HN 0.480 nan 8.250 nan 0.000 0.441 411 I N 1.167 121.812 120.570 0.125 0.000 2.163 411 I HA -0.270 3.901 4.170 0.000 0.000 0.243 411 I C 2.525 178.710 176.117 0.113 0.000 1.085 411 I CA 1.590 62.970 61.300 0.132 0.000 1.347 411 I CB -0.960 37.166 38.000 0.210 0.000 1.044 411 I HN 0.371 nan 8.210 nan 0.000 0.408 412 E N 1.650 121.971 120.200 0.201 0.000 2.110 412 E HA -0.268 4.082 4.350 0.000 0.000 0.193 412 E C 2.304 178.953 176.600 0.082 0.000 0.988 412 E CA 1.354 57.857 56.400 0.172 0.000 0.804 412 E CB -0.007 29.868 29.700 0.292 0.000 0.745 412 E HN 0.369 nan 8.360 nan 0.000 0.458 413 K N 0.629 121.070 120.400 0.069 0.000 2.009 413 K HA -0.184 4.136 4.320 0.000 0.000 0.210 413 K C 2.173 178.791 176.600 0.031 0.000 1.049 413 K CA 1.804 58.116 56.287 0.042 0.000 0.929 413 K CB -0.236 32.284 32.500 0.034 0.000 0.714 413 K HN 0.198 nan 8.250 nan 0.000 0.440 414 I N 1.163 121.752 120.570 0.031 0.000 2.163 414 I HA -0.294 3.876 4.170 0.000 0.000 0.243 414 I C 2.564 178.683 176.117 0.004 0.000 1.085 414 I CA 1.381 62.694 61.300 0.021 0.000 1.347 414 I CB -0.422 37.594 38.000 0.027 0.000 1.044 414 I HN 0.322 nan 8.210 nan 0.000 0.408 415 A N 0.322 123.133 122.820 -0.014 0.000 1.933 415 A HA -0.245 4.076 4.320 0.000 0.000 0.218 415 A C 2.260 179.834 177.584 -0.016 0.000 1.175 415 A CA 1.786 53.798 52.037 -0.042 0.000 0.628 415 A CB -0.411 18.534 19.000 -0.092 0.000 0.814 415 A HN 0.220 nan 8.150 nan 0.000 0.444 416 K N -0.186 120.215 120.400 0.002 0.000 2.057 416 K HA -0.101 4.219 4.320 0.000 0.000 0.207 416 K C 2.053 178.663 176.600 0.016 0.000 1.049 416 K CA 1.435 57.730 56.287 0.013 0.000 0.931 416 K CB -0.112 32.402 32.500 0.023 0.000 0.714 416 K HN 0.391 nan 8.250 nan 0.000 0.440 417 E N 0.037 120.247 120.200 0.017 0.000 2.038 417 E HA -0.122 4.229 4.350 0.000 0.000 0.195 417 E C 1.955 178.569 176.600 0.023 0.000 1.000 417 E CA 1.493 57.905 56.400 0.020 0.000 0.803 417 E CB -0.272 29.441 29.700 0.021 0.000 0.750 417 E HN 0.206 nan 8.360 nan 0.000 0.448 418 S N -0.888 114.825 115.700 0.021 0.000 2.515 418 S HA 0.094 4.564 4.470 0.000 0.000 0.231 418 S C 1.323 175.945 174.600 0.037 0.000 0.987 418 S CA 0.717 58.933 58.200 0.027 0.000 0.936 418 S CB 0.269 63.480 63.200 0.018 0.000 0.766 418 S HN 0.472 nan 8.310 nan 0.000 0.528 419 G N 1.109 109.927 108.800 0.030 0.000 2.171 419 G HA2 -0.215 3.745 3.960 0.000 0.000 0.238 419 G HA3 -0.215 3.745 3.960 0.000 0.000 0.238 419 G C 0.387 175.309 174.900 0.036 0.000 1.039 419 G CA 0.234 45.357 45.100 0.039 0.000 0.759 419 G HN 0.496 nan 8.290 nan 0.000 0.501 420 L N -1.279 119.949 121.223 0.010 0.000 2.513 420 L HA 0.411 4.751 4.340 0.000 0.000 0.222 420 L C 2.326 179.189 176.870 -0.011 0.000 1.096 420 L CA 0.492 55.324 54.840 -0.014 0.000 0.857 420 L CB 0.103 42.121 42.059 -0.067 0.000 1.026 420 L HN 0.363 nan 8.230 nan 0.000 0.469 421 M N -0.591 119.007 119.600 -0.005 0.000 2.673 421 M HA 0.171 4.652 4.480 0.000 0.000 0.334 421 M C -0.378 175.931 176.300 0.015 0.000 1.211 421 M CA -0.295 55.001 55.300 -0.006 0.000 0.962 421 M CB 0.319 32.905 32.600 -0.024 0.000 1.343 421 M HN 0.021 nan 8.290 nan 0.000 0.511 422 N N 2.290 121.011 118.700 0.036 0.000 2.440 422 N HA 0.187 4.927 4.740 0.000 0.000 0.265 422 N C -0.137 175.380 175.510 0.012 0.000 1.239 422 N CA 0.196 53.264 53.050 0.030 0.000 0.909 422 N CB 0.780 39.294 38.487 0.045 0.000 1.066 422 N HN 0.279 nan 8.380 nan 0.000 0.474 423 A N 2.102 124.913 122.820 -0.015 0.000 2.540 423 A HA 0.361 4.681 4.320 0.000 0.000 0.239 423 A C 0.404 177.939 177.584 -0.082 0.000 1.061 423 A CA -0.191 51.815 52.037 -0.051 0.000 0.758 423 A CB 0.008 18.984 19.000 -0.039 0.000 0.991 423 A HN 0.551 nan 8.150 nan 0.000 0.502 424 V N 0.257 120.075 119.914 -0.161 0.000 3.078 424 V HA 0.844 4.964 4.120 0.000 0.000 0.311 424 V C 0.145 176.109 176.094 -0.216 0.000 1.138 424 V CA -0.218 61.953 62.300 -0.215 0.000 1.007 424 V CB 1.169 32.743 31.823 -0.415 0.000 1.045 424 V HN 1.361 nan 8.190 nan 0.000 0.432 425 T N -0.039 114.410 114.554 -0.175 0.000 2.856 425 T HA 0.339 4.689 4.350 0.000 0.000 0.306 425 T C -1.648 172.958 174.700 -0.158 0.000 1.062 425 T CA -0.389 61.632 62.100 -0.132 0.000 1.083 425 T CB 0.672 69.483 68.868 -0.095 0.000 0.984 425 T HN 0.638 nan 8.240 nan 0.000 0.542 426 P HA -0.128 nan 4.420 nan 0.000 0.216 426 P C 1.790 179.044 177.300 -0.077 0.000 1.150 426 P CA 0.892 63.938 63.100 -0.089 0.000 0.837 426 P CB 0.036 31.743 31.700 0.010 0.000 0.786 427 Q N 0.353 120.136 119.800 -0.029 0.000 2.002 427 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 427 Q C 2.316 178.284 176.000 -0.053 0.000 0.988 427 Q CA 1.896 57.693 55.803 -0.010 0.000 0.843 427 Q CB -0.909 27.808 28.738 -0.035 0.000 0.908 427 Q HN 0.004 nan 8.270 nan 0.000 0.420 428 R N -0.198 120.238 120.500 -0.108 0.000 2.159 428 R HA -0.135 4.205 4.340 0.000 0.000 0.237 428 R C 1.900 178.106 176.300 -0.157 0.000 1.131 428 R CA 1.549 57.586 56.100 -0.104 0.000 0.982 428 R CB -0.055 30.150 30.300 -0.158 0.000 0.868 428 R HN 0.424 nan 8.270 nan 0.000 0.453 429 E N -0.443 119.582 120.200 -0.291 0.000 2.208 429 E HA -0.108 4.242 4.350 0.000 0.000 0.193 429 E C 0.321 176.891 176.600 -0.049 0.000 0.988 429 E CA 0.928 57.166 56.400 -0.270 0.000 0.828 429 E CB 0.145 29.666 29.700 -0.299 0.000 0.763 429 E HN 0.451 nan 8.360 nan 0.000 0.478 430 N N -0.149 118.515 118.700 -0.059 0.000 2.321 430 N HA 0.101 4.841 4.740 0.000 0.000 0.242 430 N C -1.250 174.289 175.510 0.049 0.000 1.141 430 N CA -0.195 52.845 53.050 -0.017 0.000 0.864 430 N CB 1.183 39.624 38.487 -0.076 0.000 1.100 430 N HN -0.155 nan 8.380 nan 0.000 0.510 431 S N 0.817 116.563 115.700 0.077 0.000 2.532 431 S HA 0.632 5.102 4.470 0.000 0.000 0.301 431 S C -0.629 174.030 174.600 0.098 0.000 1.083 431 S CA -0.749 57.505 58.200 0.089 0.000 1.025 431 S CB 2.043 65.300 63.200 0.094 0.000 1.056 431 S HN 0.233 nan 8.310 nan 0.000 0.494 432 M N 2.024 121.670 119.600 0.076 0.000 2.520 432 M HA 0.779 5.259 4.480 0.000 0.000 0.280 432 M C -2.231 174.098 176.300 0.047 0.000 1.232 432 M CA -0.534 54.800 55.300 0.057 0.000 0.892 432 M CB 1.828 34.452 32.600 0.039 0.000 1.728 432 M HN 0.787 nan 8.290 nan 0.000 0.475 433 A N 1.971 124.815 122.820 0.041 0.000 2.572 433 A HA 0.760 5.081 4.320 0.000 0.000 0.295 433 A C -0.553 177.049 177.584 0.030 0.000 1.072 433 A CA -0.624 51.439 52.037 0.044 0.000 0.691 433 A CB 0.637 19.680 19.000 0.072 0.000 1.291 433 A HN 1.342 nan 8.150 nan 0.000 0.404 434 C N 0.231 119.545 119.300 0.024 0.000 2.553 434 C HA 0.584 5.044 4.460 0.000 0.000 0.345 434 C C 1.755 176.748 174.990 0.005 0.000 1.369 434 C CA 0.043 59.065 59.018 0.007 0.000 2.447 434 C CB -0.399 27.336 27.740 -0.008 0.000 2.358 434 C HN 0.763 nan 8.230 nan 0.000 0.676 435 V N 1.323 121.230 119.914 -0.012 0.000 2.223 435 V HA -0.060 4.060 4.120 0.000 0.000 0.244 435 V C 1.926 177.986 176.094 -0.057 0.000 1.045 435 V CA 2.695 64.971 62.300 -0.041 0.000 1.000 435 V CB -1.320 30.471 31.823 -0.053 0.000 0.635 435 V HN 1.439 nan 8.190 nan 0.000 0.445 436 S N -1.693 113.950 115.700 -0.095 0.000 3.426 436 S HA -0.255 4.215 4.470 0.000 0.000 0.630 436 S C -0.246 174.239 174.600 -0.192 0.000 2.670 436 S CA 0.628 58.722 58.200 -0.178 0.000 3.374 436 S CB -1.508 61.649 63.200 -0.072 0.000 0.296 436 S HN 0.289 nan 8.310 nan 0.000 1.445 437 F N 3.542 123.483 119.950 -0.015 0.000 2.553 437 F HA 0.287 4.815 4.527 0.000 0.000 0.356 437 F C -0.304 175.469 175.800 -0.046 0.000 1.142 437 F CA -0.454 57.536 58.000 -0.017 0.000 1.322 437 F CB 0.149 39.154 39.000 0.008 0.000 1.126 437 F HN 0.389 nan 8.300 nan 0.000 0.599 438 P HA -0.010 nan 4.420 nan 0.000 0.245 438 P C 0.971 178.331 177.300 0.100 0.000 1.203 438 P CA 0.892 64.120 63.100 0.213 0.000 0.792 438 P CB 0.001 31.822 31.700 0.202 0.000 0.997 439 T N -3.172 111.335 114.554 -0.079 0.000 2.978 439 T HA -0.003 4.348 4.350 0.000 0.000 0.262 439 T C 1.134 175.815 174.700 -0.032 0.000 1.063 439 T CA 0.036 62.092 62.100 -0.072 0.000 1.140 439 T CB -1.322 67.414 68.868 -0.220 0.000 0.886 439 T HN 0.060 nan 8.240 nan 0.000 0.470 440 C N 5.409 124.648 119.300 -0.101 0.000 2.566 440 C HA 0.382 4.842 4.460 0.000 0.000 0.393 440 C C -0.627 174.280 174.990 -0.138 0.000 1.309 440 C CA -1.895 57.052 59.018 -0.117 0.000 1.801 440 C CB 0.511 28.148 27.740 -0.171 0.000 2.493 440 C HN 0.412 nan 8.230 nan 0.000 0.575 441 P HA -0.005 nan 4.420 nan 0.000 0.245 441 P C 0.697 177.956 177.300 -0.067 0.000 1.212 441 P CA 1.086 64.163 63.100 -0.039 0.000 0.774 441 P CB 0.076 31.777 31.700 0.003 0.000 0.999 442 L N -1.587 119.568 121.223 -0.114 0.000 2.664 442 L HA 0.338 4.678 4.340 0.000 0.000 0.233 442 L C 1.224 177.990 176.870 -0.174 0.000 1.113 442 L CA -0.404 54.374 54.840 -0.102 0.000 0.896 442 L CB -0.294 41.722 42.059 -0.071 0.000 1.163 442 L HN -0.169 nan 8.230 nan 0.000 0.497 443 A N 0.391 122.995 122.820 -0.360 0.000 2.520 443 A HA 0.236 4.557 4.320 0.000 0.000 0.235 443 A C 0.969 178.316 177.584 -0.395 0.000 1.065 443 A CA 0.418 52.103 52.037 -0.586 0.000 0.764 443 A CB 0.451 18.678 19.000 -1.288 0.000 1.002 443 A HN 0.341 nan 8.150 nan 0.000 0.502 444 M N 0.693 120.200 119.600 -0.155 0.000 2.470 444 M HA 0.312 4.793 4.480 0.000 0.000 0.262 444 M C 0.554 176.983 176.300 0.215 0.000 1.211 444 M CA 0.994 56.340 55.300 0.076 0.000 1.125 444 M CB 0.549 33.173 32.600 0.040 0.000 1.480 444 M HN 0.815 nan 8.290 nan 0.000 0.541 445 A N 0.361 123.302 122.820 0.200 0.000 2.594 445 A HA 0.561 4.881 4.320 0.000 0.000 0.295 445 A C -0.827 176.945 177.584 0.313 0.000 1.071 445 A CA -0.848 51.270 52.037 0.134 0.000 0.685 445 A CB 1.249 19.986 19.000 -0.438 0.000 1.285 445 A HN 0.113 nan 8.150 nan 0.000 0.405 446 E N -0.068 120.333 120.200 0.335 0.000 2.438 446 E HA 0.327 4.678 4.350 0.000 0.000 0.261 446 E C 0.825 177.604 176.600 0.299 0.000 1.103 446 E CA 0.843 57.468 56.400 0.375 0.000 0.959 446 E CB 1.136 31.008 29.700 0.287 0.000 0.958 446 E HN 0.833 nan 8.360 nan 0.000 0.447 447 A N 1.836 124.813 122.820 0.262 0.000 1.761 447 A HA -0.009 4.311 4.320 0.000 0.000 0.168 447 A C 1.788 179.490 177.584 0.196 0.000 1.884 447 A CA 0.521 52.688 52.037 0.216 0.000 1.217 447 A CB -0.331 18.739 19.000 0.118 0.000 0.934 447 A HN 0.615 nan 8.150 nan 0.000 0.682 448 E N 0.450 120.725 120.200 0.126 0.000 2.058 448 E HA -0.191 4.159 4.350 0.000 0.000 0.194 448 E C 1.864 178.531 176.600 0.112 0.000 0.997 448 E CA 1.352 57.806 56.400 0.090 0.000 0.801 448 E CB -0.131 29.595 29.700 0.044 0.000 0.746 448 E HN 0.476 nan 8.360 nan 0.000 0.450 449 R N -0.835 119.753 120.500 0.147 0.000 2.316 449 R HA -0.055 4.286 4.340 0.000 0.000 0.202 449 R C 1.835 178.261 176.300 0.210 0.000 1.029 449 R CA 0.734 56.925 56.100 0.151 0.000 1.018 449 R CB -0.086 30.305 30.300 0.151 0.000 0.888 449 R HN 0.295 nan 8.270 nan 0.000 0.471 450 F N 0.099 120.100 119.950 0.084 0.000 2.559 450 F HA 0.080 4.607 4.527 0.001 0.000 0.286 450 F C 1.706 177.562 175.800 0.093 0.000 1.108 450 F CA 0.013 58.064 58.000 0.086 0.000 1.436 450 F CB -0.002 39.053 39.000 0.093 0.000 1.130 450 F HN -0.165 nan 8.300 nan 0.000 0.584 451 L N 1.925 123.143 121.223 -0.008 0.000 2.013 451 L HA -0.065 4.275 4.340 0.000 0.000 0.212 451 L C -0.880 175.958 176.870 -0.053 0.000 1.073 451 L CA 2.322 57.124 54.840 -0.063 0.000 0.753 451 L CB -1.707 40.384 42.059 0.055 0.000 0.890 451 L HN -0.005 nan 8.230 nan 0.000 0.432 452 P HA -0.172 nan 4.420 nan 0.000 0.214 452 P C 1.909 179.169 177.300 -0.067 0.000 1.163 452 P CA 2.308 65.392 63.100 -0.026 0.000 0.889 452 P CB -0.229 31.460 31.700 -0.019 0.000 0.790 453 S N -1.258 114.388 115.700 -0.089 0.000 2.368 453 S HA -0.207 4.263 4.470 0.000 0.000 0.225 453 S C 1.916 176.427 174.600 -0.149 0.000 1.030 453 S CA 1.038 59.181 58.200 -0.095 0.000 0.999 453 S CB -1.822 61.343 63.200 -0.058 0.000 0.844 453 S HN 0.062 nan 8.310 nan 0.000 0.459 454 F N 2.637 122.316 119.950 -0.452 0.000 2.146 454 F HA 0.076 4.603 4.527 0.000 0.000 0.298 454 F C 1.884 177.526 175.800 -0.264 0.000 1.096 454 F CA 0.877 58.577 58.000 -0.501 0.000 1.275 454 F CB -0.235 38.161 39.000 -1.007 0.000 1.008 454 F HN 0.075 nan 8.300 nan 0.000 0.480 455 I N 0.299 120.731 120.570 -0.230 0.000 2.676 455 I HA -0.193 3.977 4.170 0.000 0.000 0.259 455 I C 1.789 177.772 176.117 -0.224 0.000 1.194 455 I CA 0.987 62.146 61.300 -0.236 0.000 1.473 455 I CB -1.427 36.531 38.000 -0.071 0.000 1.096 455 I HN 0.140 nan 8.210 nan 0.000 0.443 456 D N 1.148 121.440 120.400 -0.181 0.000 2.097 456 D HA -0.144 4.496 4.640 0.000 0.000 0.197 456 D C 1.890 178.086 176.300 -0.172 0.000 0.984 456 D CA 1.007 54.923 54.000 -0.139 0.000 0.826 456 D CB -0.247 40.493 40.800 -0.100 0.000 0.973 456 D HN 0.246 nan 8.370 nan 0.000 0.460 457 N N 0.644 119.210 118.700 -0.223 0.000 2.149 457 N HA -0.113 4.627 4.740 0.000 0.000 0.188 457 N C 1.819 177.159 175.510 -0.283 0.000 1.019 457 N CA 0.505 53.418 53.050 -0.229 0.000 0.857 457 N CB -0.046 38.300 38.487 -0.236 0.000 0.997 457 N HN 0.218 nan 8.380 nan 0.000 0.426 458 I N 1.438 121.759 120.570 -0.415 0.000 2.286 458 I HA -0.161 4.009 4.170 0.000 0.000 0.245 458 I C 1.582 177.574 176.117 -0.209 0.000 1.104 458 I CA 1.067 62.147 61.300 -0.368 0.000 1.397 458 I CB -0.985 36.732 38.000 -0.471 0.000 1.072 458 I HN 0.005 nan 8.210 nan 0.000 0.417 459 D N 1.252 121.545 120.400 -0.179 0.000 2.104 459 D HA -0.176 4.464 4.640 0.000 0.000 0.194 459 D C 1.871 178.111 176.300 -0.099 0.000 0.994 459 D CA 1.135 55.064 54.000 -0.118 0.000 0.830 459 D CB -0.326 40.410 40.800 -0.106 0.000 0.959 459 D HN 0.246 nan 8.370 nan 0.000 0.452 460 N N 0.526 119.161 118.700 -0.108 0.000 2.061 460 N HA -0.133 4.607 4.740 0.000 0.000 0.193 460 N C 2.112 177.564 175.510 -0.096 0.000 1.030 460 N CA 0.640 53.633 53.050 -0.094 0.000 0.856 460 N CB -0.588 37.844 38.487 -0.092 0.000 1.023 460 N HN 0.274 nan 8.380 nan 0.000 0.424 461 L N 0.171 121.338 121.223 -0.093 0.000 2.083 461 L HA -0.077 4.263 4.340 0.000 0.000 0.209 461 L C 2.289 179.167 176.870 0.013 0.000 1.083 461 L CA 0.794 55.603 54.840 -0.052 0.000 0.752 461 L CB -0.396 41.654 42.059 -0.016 0.000 0.899 461 L HN 0.147 nan 8.230 nan 0.000 0.433 462 M N -0.244 119.353 119.600 -0.006 0.000 2.175 462 M HA -0.125 4.355 4.480 0.000 0.000 0.264 462 M C 2.577 178.883 176.300 0.010 0.000 1.063 462 M CA 1.809 57.130 55.300 0.035 0.000 1.119 462 M CB -1.121 31.479 32.600 -0.001 0.000 1.377 462 M HN 0.310 nan 8.290 nan 0.000 0.415 463 A N 0.570 123.366 122.820 -0.041 0.000 1.969 463 A HA -0.176 4.144 4.320 0.000 0.000 0.218 463 A C 2.272 179.802 177.584 -0.091 0.000 1.169 463 A CA 1.810 53.813 52.037 -0.057 0.000 0.635 463 A CB -0.640 18.322 19.000 -0.064 0.000 0.810 463 A HN 0.540 nan 8.150 nan 0.000 0.445 464 K N -1.197 119.107 120.400 -0.160 0.000 2.209 464 K HA -0.172 4.148 4.320 0.000 0.000 0.204 464 K C 0.904 177.272 176.600 -0.387 0.000 1.048 464 K CA 1.491 57.597 56.287 -0.300 0.000 0.940 464 K CB -0.193 32.052 32.500 -0.424 0.000 0.729 464 K HN 0.609 nan 8.250 nan 0.000 0.451 465 H N -1.027 118.024 119.070 -0.032 0.000 2.542 465 H HA 0.185 4.741 4.556 0.000 0.000 0.283 465 H C 0.606 175.898 175.328 -0.061 0.000 1.059 465 H CA 0.522 56.548 56.048 -0.037 0.000 1.162 465 H CB 1.063 30.814 29.762 -0.018 0.000 1.539 465 H HN 0.473 nan 8.280 nan 0.000 0.543 466 G N 1.697 110.507 108.800 0.015 0.000 2.221 466 G HA2 -0.292 3.668 3.960 0.000 0.000 0.265 466 G HA3 -0.292 3.668 3.960 0.000 0.000 0.265 466 G C 0.808 175.686 174.900 -0.036 0.000 1.041 466 G CA 0.717 45.805 45.100 -0.020 0.000 0.807 466 G HN 0.441 nan 8.290 nan 0.000 0.502 467 V N -3.632 116.278 119.914 -0.007 0.000 3.070 467 V HA 0.472 4.592 4.120 0.000 0.000 0.345 467 V C 1.829 177.932 176.094 0.015 0.000 1.403 467 V CA 1.118 63.408 62.300 -0.017 0.000 1.155 467 V CB 0.328 32.154 31.823 0.005 0.000 1.140 467 V HN 0.166 nan 8.190 nan 0.000 0.505 468 S N 1.752 117.451 115.700 -0.002 0.000 2.402 468 S HA -0.189 4.281 4.470 0.000 0.000 0.233 468 S C 1.435 176.037 174.600 0.004 0.000 1.030 468 S CA 2.233 60.430 58.200 -0.006 0.000 1.003 468 S CB -0.271 62.916 63.200 -0.022 0.000 0.813 468 S HN 0.749 nan 8.310 nan 0.000 0.477 469 D N 0.709 121.112 120.400 0.006 0.000 2.349 469 D HA 0.107 4.747 4.640 0.000 0.000 0.224 469 D C 0.929 177.266 176.300 0.062 0.000 1.029 469 D CA 0.419 54.431 54.000 0.020 0.000 0.879 469 D CB 0.094 40.898 40.800 0.008 0.000 0.906 469 D HN 0.388 nan 8.370 nan 0.000 0.528 470 E N 0.649 120.894 120.200 0.075 0.000 2.561 470 E HA 0.225 4.575 4.350 0.000 0.000 0.254 470 E C 0.413 177.130 176.600 0.195 0.000 1.213 470 E CA -0.317 56.163 56.400 0.133 0.000 0.995 470 E CB 1.268 31.052 29.700 0.141 0.000 1.233 470 E HN 0.327 nan 8.360 nan 0.000 0.556 471 H N -1.777 117.367 119.070 0.122 0.000 3.037 471 H HA 0.521 5.078 4.556 0.000 0.000 0.355 471 H C -1.129 174.212 175.328 0.021 0.000 1.263 471 H CA -0.749 55.325 56.048 0.044 0.000 1.129 471 H CB 0.570 30.343 29.762 0.020 0.000 1.861 471 H HN 0.284 nan 8.280 nan 0.000 0.546 472 I N 2.025 122.587 120.570 -0.013 0.000 2.498 472 I HA 0.164 4.335 4.170 0.000 0.000 0.290 472 I C -0.017 176.120 176.117 0.033 0.000 1.032 472 I CA -1.328 59.893 61.300 -0.131 0.000 1.073 472 I CB 2.561 40.345 38.000 -0.360 0.000 1.251 472 I HN 0.290 nan 8.210 nan 0.000 0.426 473 V N 6.810 126.766 119.914 0.071 0.000 2.390 473 V HA 0.103 4.223 4.120 0.000 0.000 0.260 473 V C 0.200 176.326 176.094 0.054 0.000 1.043 473 V CA 0.405 62.760 62.300 0.093 0.000 1.047 473 V CB 0.146 32.021 31.823 0.087 0.000 1.066 473 V HN 0.648 nan 8.190 nan 0.000 0.481 474 M N 6.742 126.377 119.600 0.058 0.000 2.125 474 M HA 0.563 5.043 4.480 0.000 0.000 0.321 474 M C -0.454 175.891 176.300 0.076 0.000 0.983 474 M CA -0.341 55.002 55.300 0.071 0.000 0.934 474 M CB 1.105 33.759 32.600 0.090 0.000 1.542 474 M HN 0.549 nan 8.290 nan 0.000 0.424 475 R N 2.718 123.249 120.500 0.052 0.000 2.750 475 R HA 0.782 5.122 4.340 0.000 0.000 0.281 475 R C -1.517 174.784 176.300 0.002 0.000 0.972 475 R CA -0.966 55.153 56.100 0.031 0.000 0.912 475 R CB 2.584 32.892 30.300 0.014 0.000 1.187 475 R HN 0.447 nan 8.270 nan 0.000 0.464 476 V N 1.348 121.262 119.914 0.001 0.000 2.376 476 V HA 0.317 4.437 4.120 0.000 0.000 0.287 476 V C -0.309 175.799 176.094 0.023 0.000 1.015 476 V CA -0.587 61.700 62.300 -0.021 0.000 0.834 476 V CB 1.698 33.513 31.823 -0.014 0.000 1.001 476 V HN 0.729 nan 8.190 nan 0.000 0.428 477 T N 3.650 118.223 114.554 0.031 0.000 2.771 477 T HA 0.478 4.828 4.350 0.000 0.000 0.281 477 T C 1.312 176.060 174.700 0.081 0.000 0.982 477 T CA 0.439 62.559 62.100 0.034 0.000 0.978 477 T CB 1.505 70.370 68.868 -0.006 0.000 0.930 477 T HN 0.847 nan 8.240 nan 0.000 0.447 478 G N 2.928 111.758 108.800 0.051 0.000 2.440 478 G HA2 -0.078 3.882 3.960 0.000 0.000 0.218 478 G HA3 -0.078 3.882 3.960 0.000 0.000 0.218 478 G C 0.872 175.783 174.900 0.019 0.000 1.154 478 G CA 1.175 46.296 45.100 0.036 0.000 0.767 478 G HN 1.005 nan 8.290 nan 0.000 0.552 479 C N -3.338 115.962 119.300 0.001 0.000 3.285 479 C HA 0.736 5.196 4.460 0.000 0.000 0.320 479 C C -1.781 173.198 174.990 -0.018 0.000 1.411 479 C CA -1.278 57.750 59.018 0.016 0.000 1.429 479 C CB 1.680 29.402 27.740 -0.030 0.000 1.812 479 C HN 0.120 nan 8.230 nan 0.000 0.454 480 P HA -0.047 nan 4.420 nan 0.000 0.236 480 P C 0.725 177.957 177.300 -0.113 0.000 1.172 480 P CA 1.152 64.132 63.100 -0.200 0.000 0.759 480 P CB -0.138 31.237 31.700 -0.541 0.000 0.843 481 N N 0.748 119.402 118.700 -0.077 0.000 2.289 481 N HA -0.087 4.653 4.740 0.000 0.000 0.184 481 N C 1.672 177.149 175.510 -0.056 0.000 1.016 481 N CA 1.720 54.736 53.050 -0.056 0.000 0.872 481 N CB -0.832 37.627 38.487 -0.046 0.000 0.973 481 N HN 0.274 nan 8.380 nan 0.000 0.433 482 G N -0.440 108.325 108.800 -0.059 0.000 2.137 482 G HA2 -0.305 3.655 3.960 0.000 0.000 0.237 482 G HA3 -0.305 3.655 3.960 0.000 0.000 0.237 482 G C 1.097 175.966 174.900 -0.052 0.000 1.002 482 G CA 0.360 45.423 45.100 -0.060 0.000 0.702 482 G HN 0.410 nan 8.290 nan 0.000 0.515 483 C N -0.013 119.261 119.300 -0.043 0.000 2.409 483 C HA 0.196 4.656 4.460 0.000 0.000 0.284 483 C C 2.899 177.871 174.990 -0.030 0.000 1.354 483 C CA 1.452 60.448 59.018 -0.037 0.000 1.787 483 C CB -1.056 26.664 27.740 -0.033 0.000 1.900 483 C HN 0.909 nan 8.230 nan 0.000 0.520 484 G N -0.650 108.135 108.800 -0.026 0.000 2.920 484 G HA2 0.048 4.008 3.960 0.000 0.000 0.208 484 G HA3 0.048 4.008 3.960 0.000 0.000 0.208 484 G C 0.874 175.760 174.900 -0.023 0.000 1.159 484 G CA -0.214 44.876 45.100 -0.016 0.000 0.784 484 G HN 0.665 nan 8.290 nan 0.000 0.535 485 R N -1.249 119.227 120.500 -0.039 0.000 3.641 485 R HA -0.255 4.085 4.340 0.000 0.000 0.286 485 R C 1.720 177.990 176.300 -0.050 0.000 1.153 485 R CA 0.340 56.412 56.100 -0.047 0.000 0.775 485 R CB -2.016 28.261 30.300 -0.038 0.000 1.215 485 R HN 0.430 nan 8.270 nan 0.000 0.474 486 A N 0.304 123.087 122.820 -0.062 0.000 2.067 486 A HA -0.074 4.246 4.320 0.000 0.000 0.219 486 A C 1.923 179.434 177.584 -0.123 0.000 1.158 486 A CA 0.972 52.964 52.037 -0.076 0.000 0.661 486 A CB -0.088 18.862 19.000 -0.083 0.000 0.801 486 A HN 0.210 nan 8.150 nan 0.000 0.452 487 M N -0.707 118.807 119.600 -0.143 0.000 2.686 487 M HA 0.159 4.639 4.480 0.000 0.000 0.246 487 M C 0.849 177.090 176.300 -0.099 0.000 1.096 487 M CA 0.897 56.100 55.300 -0.162 0.000 1.076 487 M CB -0.843 31.662 32.600 -0.159 0.000 1.504 487 M HN 0.364 nan 8.290 nan 0.000 0.524 488 L N -1.019 120.163 121.223 -0.068 0.000 3.069 488 L HA 0.371 4.711 4.340 0.000 0.000 0.271 488 L C 0.622 177.475 176.870 -0.028 0.000 1.201 488 L CA -0.474 54.340 54.840 -0.044 0.000 1.015 488 L CB 0.159 42.202 42.059 -0.026 0.000 1.371 488 L HN 0.006 nan 8.230 nan 0.000 0.574 489 A N -0.091 122.712 122.820 -0.028 0.000 2.304 489 A HA 0.301 4.621 4.320 0.000 0.000 0.301 489 A C 1.021 178.611 177.584 0.011 0.000 1.132 489 A CA -0.329 51.708 52.037 -0.002 0.000 0.819 489 A CB 0.735 19.737 19.000 0.003 0.000 1.094 489 A HN 0.306 nan 8.150 nan 0.000 0.492 490 E N 0.184 120.401 120.200 0.028 0.000 2.110 490 E HA -0.059 4.291 4.350 0.000 0.000 0.193 490 E C -0.420 176.228 176.600 0.079 0.000 0.988 490 E CA 1.183 57.607 56.400 0.040 0.000 0.804 490 E CB 0.068 29.803 29.700 0.058 0.000 0.745 490 E HN 0.373 nan 8.360 nan 0.000 0.458 491 V N 0.717 120.683 119.914 0.086 0.000 2.462 491 V HA 0.414 4.534 4.120 0.000 0.000 0.288 491 V C -0.027 176.119 176.094 0.087 0.000 1.020 491 V CA -0.698 61.670 62.300 0.113 0.000 0.857 491 V CB 1.516 33.411 31.823 0.121 0.000 1.013 491 V HN 0.145 nan 8.190 nan 0.000 0.431 492 G N 3.907 112.764 108.800 0.094 0.000 2.420 492 G HA2 0.725 4.685 3.960 0.000 0.000 0.331 492 G HA3 0.725 4.685 3.960 0.000 0.000 0.331 492 G C -1.600 173.351 174.900 0.085 0.000 1.168 492 G CA -0.609 44.517 45.100 0.043 0.000 0.936 492 G HN 0.442 nan 8.290 nan 0.000 0.479 493 L N 1.465 122.699 121.223 0.018 0.000 2.343 493 L HA 0.465 4.805 4.340 0.000 0.000 0.278 493 L C -0.337 176.588 176.870 0.092 0.000 0.996 493 L CA -0.589 54.255 54.840 0.007 0.000 0.831 493 L CB 2.193 44.084 42.059 -0.279 0.000 1.232 493 L HN 0.266 nan 8.230 nan 0.000 0.413 494 V N 3.317 123.369 119.914 0.230 0.000 2.313 494 V HA 0.504 4.624 4.120 0.000 0.000 0.278 494 V C 0.856 177.145 176.094 0.325 0.000 1.017 494 V CA -0.931 61.516 62.300 0.245 0.000 0.823 494 V CB 1.199 33.168 31.823 0.244 0.000 1.010 494 V HN 0.840 nan 8.190 nan 0.000 0.443 495 G N 3.134 112.106 108.800 0.287 0.000 2.225 495 G HA2 0.151 4.111 3.960 0.000 0.000 0.245 495 G HA3 0.151 4.111 3.960 0.000 0.000 0.245 495 G C 0.472 175.429 174.900 0.095 0.000 1.249 495 G CA 0.112 45.264 45.100 0.087 0.000 0.919 495 G HN 0.791 nan 8.290 nan 0.000 0.486 496 K N 1.058 121.383 120.400 -0.125 0.000 2.462 496 K HA 0.529 4.849 4.320 0.000 0.000 0.201 496 K C 0.733 177.240 176.600 -0.155 0.000 1.268 496 K CA 0.672 56.846 56.287 -0.189 0.000 0.933 496 K CB 0.582 32.893 32.500 -0.316 0.000 1.162 496 K HN 0.713 nan 8.250 nan 0.000 0.527 497 A N 0.834 123.530 122.820 -0.206 0.000 2.564 497 A HA 0.481 4.801 4.320 0.000 0.000 0.291 497 A C -2.912 174.551 177.584 -0.202 0.000 1.102 497 A CA -1.122 50.827 52.037 -0.146 0.000 0.660 497 A CB 0.780 19.705 19.000 -0.126 0.000 1.283 497 A HN -0.127 nan 8.150 nan 0.000 0.430 498 P HA 0.267 nan 4.420 nan 0.000 0.258 498 P C 1.022 178.199 177.300 -0.205 0.000 1.187 498 P CA 2.462 65.466 63.100 -0.160 0.000 0.767 498 P CB 0.232 31.857 31.700 -0.124 0.000 0.770 499 G N 2.977 111.607 108.800 -0.284 0.000 2.189 499 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 499 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 499 G C 0.119 174.827 174.900 -0.320 0.000 0.975 499 G CA -0.274 44.679 45.100 -0.245 0.000 0.644 499 G HN 0.561 nan 8.290 nan 0.000 0.537 500 R N -0.576 119.618 120.500 -0.511 0.000 2.445 500 R HA 0.679 5.019 4.340 0.000 0.000 0.308 500 R C -1.053 174.866 176.300 -0.636 0.000 0.961 500 R CA -0.566 55.299 56.100 -0.392 0.000 0.862 500 R CB 1.309 31.480 30.300 -0.216 0.000 1.144 500 R HN 0.268 nan 8.270 nan 0.000 0.447 501 Y N 0.007 120.259 120.300 -0.080 0.000 2.581 501 Y HA 0.311 4.861 4.550 0.001 0.000 0.345 501 Y C -0.037 175.865 175.900 0.002 0.000 1.036 501 Y CA -1.315 56.757 58.100 -0.046 0.000 1.042 501 Y CB 1.625 40.039 38.460 -0.076 0.000 1.289 501 Y HN 0.391 nan 8.280 nan 0.000 0.471 502 N N 1.609 120.451 118.700 0.236 0.000 2.426 502 N HA 0.340 5.080 4.740 0.000 0.000 0.275 502 N C -1.485 174.175 175.510 0.250 0.000 1.019 502 N CA -0.501 52.657 53.050 0.179 0.000 0.941 502 N CB 1.588 40.209 38.487 0.224 0.000 1.123 502 N HN 0.554 nan 8.380 nan 0.000 0.486 503 L N 3.956 125.273 121.223 0.157 0.000 2.264 503 L HA 0.339 4.679 4.340 0.000 0.000 0.289 503 L C -0.409 176.561 176.870 0.168 0.000 1.044 503 L CA -0.235 54.732 54.840 0.211 0.000 0.807 503 L CB 0.232 42.426 42.059 0.224 0.000 1.192 503 L HN 0.511 nan 8.230 nan 0.000 0.425 504 H N 5.867 125.006 119.070 0.115 0.000 2.573 504 H HA 0.682 5.238 4.556 0.000 0.000 0.351 504 H C -0.974 174.390 175.328 0.060 0.000 1.163 504 H CA -0.823 55.273 56.048 0.080 0.000 1.205 504 H CB 2.017 31.793 29.762 0.024 0.000 1.605 504 H HN 0.526 nan 8.280 nan 0.000 0.525 505 L N -0.701 120.592 121.223 0.116 0.000 2.469 505 L HA 0.439 4.779 4.340 0.000 0.000 0.256 505 L C 0.652 177.491 176.870 -0.053 0.000 1.006 505 L CA -0.654 54.184 54.840 -0.004 0.000 0.832 505 L CB 2.374 44.328 42.059 -0.174 0.000 1.421 505 L HN 0.960 nan 8.230 nan 0.000 0.410 506 G N 0.255 108.993 108.800 -0.103 0.000 2.148 506 G HA2 -0.118 3.842 3.960 0.000 0.000 0.203 506 G HA3 -0.118 3.842 3.960 0.000 0.000 0.203 506 G C 0.240 175.094 174.900 -0.077 0.000 0.993 506 G CA -0.222 44.809 45.100 -0.115 0.000 0.661 506 G HN 1.064 nan 8.290 nan 0.000 0.518 507 G N -0.022 108.749 108.800 -0.048 0.000 2.525 507 G HA2 0.644 4.604 3.960 0.000 0.000 0.287 507 G HA3 0.644 4.604 3.960 0.000 0.000 0.287 507 G C 0.063 174.941 174.900 -0.036 0.000 1.350 507 G CA 0.225 45.301 45.100 -0.039 0.000 1.039 507 G HN 1.057 nan 8.290 nan 0.000 0.513 508 N N -2.500 116.187 118.700 -0.021 0.000 2.577 508 N HA 0.299 5.039 4.740 0.000 0.000 0.285 508 N C 0.787 176.312 175.510 0.025 0.000 1.309 508 N CA -1.058 51.990 53.050 -0.002 0.000 0.798 508 N CB 1.365 39.852 38.487 0.000 0.000 1.463 508 N HN 0.376 nan 8.380 nan 0.000 0.518 509 R N -0.502 120.028 120.500 0.049 0.000 2.120 509 R HA 0.029 4.370 4.340 0.000 0.000 0.234 509 R C 1.548 177.903 176.300 0.091 0.000 1.123 509 R CA 1.777 57.929 56.100 0.087 0.000 0.975 509 R CB -0.743 29.628 30.300 0.118 0.000 0.866 509 R HN 0.767 nan 8.270 nan 0.000 0.446 510 I N -3.421 117.200 120.570 0.085 0.000 3.226 510 I HA 0.279 4.449 4.170 0.000 0.000 0.277 510 I C 0.813 176.953 176.117 0.037 0.000 1.243 510 I CA 0.734 62.088 61.300 0.090 0.000 1.459 510 I CB 0.235 38.334 38.000 0.165 0.000 1.093 510 I HN 0.167 nan 8.210 nan 0.000 0.453 511 G N 2.345 111.159 108.800 0.023 0.000 2.255 511 G HA2 -0.227 3.733 3.960 0.000 0.000 0.239 511 G HA3 -0.227 3.733 3.960 0.000 0.000 0.239 511 G C 0.421 175.303 174.900 -0.030 0.000 1.083 511 G CA 0.359 45.459 45.100 0.000 0.000 0.826 511 G HN 0.611 nan 8.290 nan 0.000 0.493 512 T N -3.266 111.227 114.554 -0.102 0.000 3.085 512 T HA 0.509 4.859 4.350 0.000 0.000 0.264 512 T C 0.634 175.180 174.700 -0.258 0.000 1.019 512 T CA 0.244 62.154 62.100 -0.316 0.000 0.910 512 T CB 0.820 69.580 68.868 -0.181 0.000 1.059 512 T HN 0.575 nan 8.240 nan 0.000 0.542 513 R N 1.041 121.453 120.500 -0.147 0.000 2.575 513 R HA 0.569 4.910 4.340 0.000 0.000 0.293 513 R C -1.152 175.096 176.300 -0.088 0.000 0.983 513 R CA -0.922 55.111 56.100 -0.112 0.000 0.887 513 R CB 1.040 31.292 30.300 -0.082 0.000 1.184 513 R HN 0.151 nan 8.270 nan 0.000 0.445 514 I N 5.939 126.459 120.570 -0.083 0.000 2.371 514 I HA 0.256 4.426 4.170 0.000 0.000 0.290 514 I C -1.961 174.126 176.117 -0.050 0.000 1.028 514 I CA -2.508 58.750 61.300 -0.070 0.000 1.345 514 I CB 1.074 39.031 38.000 -0.072 0.000 1.407 514 I HN 0.443 nan 8.210 nan 0.000 0.501 515 P HA 0.195 nan 4.420 nan 0.000 0.276 515 P C -0.280 177.085 177.300 0.108 0.000 1.243 515 P CA -0.481 62.635 63.100 0.026 0.000 0.768 515 P CB 1.044 32.776 31.700 0.053 0.000 0.856 516 R N 3.829 124.357 120.500 0.047 0.000 2.641 516 R HA 0.282 4.622 4.340 0.000 0.000 0.269 516 R C 0.495 176.779 176.300 -0.026 0.000 1.074 516 R CA -0.571 55.538 56.100 0.014 0.000 1.133 516 R CB 0.323 30.611 30.300 -0.019 0.000 1.029 516 R HN 0.485 nan 8.270 nan 0.000 0.488 517 M N 4.201 123.657 119.600 -0.240 0.000 2.246 517 M HA -0.042 4.438 4.480 0.000 0.000 0.350 517 M C -0.367 175.860 176.300 -0.122 0.000 1.406 517 M CA 0.267 55.243 55.300 -0.541 0.000 1.089 517 M CB 0.611 32.889 32.600 -0.536 0.000 1.782 517 M HN 0.806 nan 8.290 nan 0.000 0.457 518 Y N 5.607 125.789 120.300 -0.198 0.000 2.396 518 Y HA 0.370 4.920 4.550 0.001 0.000 0.292 518 Y C -0.286 175.580 175.900 -0.056 0.000 1.128 518 Y CA 0.922 58.973 58.100 -0.082 0.000 1.194 518 Y CB 0.673 39.115 38.460 -0.029 0.000 1.124 518 Y HN 0.548 nan 8.280 nan 0.000 0.543 519 K N 0.608 120.937 120.400 -0.118 0.000 2.502 519 K HA 0.265 4.586 4.320 0.000 0.000 0.257 519 K C -1.524 175.037 176.600 -0.066 0.000 0.938 519 K CA -0.834 55.357 56.287 -0.160 0.000 0.819 519 K CB 2.885 35.288 32.500 -0.162 0.000 1.333 519 K HN 0.049 nan 8.250 nan 0.000 0.434 520 E N 1.609 121.776 120.200 -0.055 0.000 2.238 520 E HA 0.210 4.560 4.350 0.000 0.000 0.267 520 E C -0.680 175.908 176.600 -0.021 0.000 0.887 520 E CA -0.445 55.940 56.400 -0.026 0.000 0.769 520 E CB 0.987 30.672 29.700 -0.024 0.000 1.187 520 E HN 0.581 nan 8.360 nan 0.000 0.416 521 N N 1.727 120.413 118.700 -0.023 0.000 2.735 521 N HA -0.193 4.547 4.740 0.000 0.000 0.248 521 N C -0.612 174.887 175.510 -0.018 0.000 1.083 521 N CA 1.355 54.378 53.050 -0.045 0.000 0.703 521 N CB -1.466 36.984 38.487 -0.062 0.000 1.005 521 N HN 0.566 nan 8.380 nan 0.000 0.550 522 I N -3.722 116.863 120.570 0.025 0.000 2.918 522 I HA 0.627 4.797 4.170 0.000 0.000 0.316 522 I C 1.100 177.270 176.117 0.089 0.000 1.001 522 I CA -0.645 60.684 61.300 0.049 0.000 1.142 522 I CB 1.599 39.636 38.000 0.062 0.000 1.356 522 I HN 0.123 nan 8.210 nan 0.000 0.524 523 T N -1.336 113.274 114.554 0.095 0.000 2.912 523 T HA 0.266 4.616 4.350 0.000 0.000 0.280 523 T C 0.816 175.631 174.700 0.192 0.000 0.989 523 T CA -0.240 61.934 62.100 0.124 0.000 0.995 523 T CB 1.770 70.687 68.868 0.082 0.000 1.077 523 T HN 0.903 nan 8.240 nan 0.000 0.531 524 E N 0.705 121.048 120.200 0.239 0.000 2.070 524 E HA -0.136 4.215 4.350 0.000 0.000 0.197 524 E C -0.852 175.909 176.600 0.268 0.000 1.004 524 E CA 1.540 58.140 56.400 0.333 0.000 0.805 524 E CB -1.207 28.777 29.700 0.474 0.000 0.744 524 E HN 0.539 nan 8.360 nan 0.000 0.451 525 P HA -0.152 nan 4.420 nan 0.000 0.215 525 P C 0.561 177.941 177.300 0.134 0.000 1.153 525 P CA 1.697 64.883 63.100 0.144 0.000 0.853 525 P CB -0.011 31.754 31.700 0.108 0.000 0.788 526 E N -0.805 119.472 120.200 0.128 0.000 2.072 526 E HA -0.113 4.237 4.350 0.000 0.000 0.191 526 E C 2.020 178.707 176.600 0.144 0.000 0.985 526 E CA 0.813 57.281 56.400 0.113 0.000 0.801 526 E CB -0.550 29.203 29.700 0.089 0.000 0.750 526 E HN 0.237 nan 8.360 nan 0.000 0.452 527 I N 0.628 121.309 120.570 0.184 0.000 2.179 527 I HA -0.263 3.907 4.170 0.000 0.000 0.242 527 I C 2.148 178.404 176.117 0.232 0.000 1.088 527 I CA 0.630 62.066 61.300 0.226 0.000 1.357 527 I CB -0.183 37.981 38.000 0.274 0.000 1.051 527 I HN 0.146 nan 8.210 nan 0.000 0.409 528 L N 0.924 122.283 121.223 0.227 0.000 2.042 528 L HA -0.201 4.139 4.340 0.000 0.000 0.210 528 L C 2.674 179.615 176.870 0.118 0.000 1.076 528 L CA 2.202 57.132 54.840 0.150 0.000 0.749 528 L CB -1.397 40.732 42.059 0.117 0.000 0.893 528 L HN 0.232 nan 8.230 nan 0.000 0.432 529 A N -2.055 120.839 122.820 0.123 0.000 1.969 529 A HA -0.145 4.175 4.320 0.000 0.000 0.218 529 A C 2.473 180.137 177.584 0.133 0.000 1.169 529 A CA 1.751 53.855 52.037 0.112 0.000 0.635 529 A CB -0.547 18.512 19.000 0.097 0.000 0.810 529 A HN 0.446 nan 8.150 nan 0.000 0.445 530 S N -0.152 115.644 115.700 0.161 0.000 2.368 530 S HA -0.036 4.434 4.470 0.000 0.000 0.224 530 S C 1.788 176.511 174.600 0.204 0.000 1.029 530 S CA 1.334 59.661 58.200 0.210 0.000 0.988 530 S CB -0.369 62.994 63.200 0.271 0.000 0.838 530 S HN 0.514 nan 8.310 nan 0.000 0.462 531 L N 1.334 122.659 121.223 0.170 0.000 2.109 531 L HA -0.079 4.262 4.340 0.000 0.000 0.207 531 L C 2.434 179.359 176.870 0.092 0.000 1.086 531 L CA 0.989 55.900 54.840 0.119 0.000 0.760 531 L CB -0.514 41.578 42.059 0.056 0.000 0.910 531 L HN 0.235 nan 8.230 nan 0.000 0.437 532 D N 0.461 120.928 120.400 0.112 0.000 2.104 532 D HA -0.267 4.373 4.640 0.000 0.000 0.194 532 D C 1.977 178.368 176.300 0.151 0.000 0.994 532 D CA 1.507 55.608 54.000 0.168 0.000 0.830 532 D CB 0.178 41.069 40.800 0.153 0.000 0.959 532 D HN 0.359 nan 8.370 nan 0.000 0.452 533 E N -0.244 120.034 120.200 0.130 0.000 2.007 533 E HA -0.160 4.190 4.350 0.000 0.000 0.194 533 E C 2.529 179.184 176.600 0.091 0.000 0.999 533 E CA 1.054 57.522 56.400 0.114 0.000 0.811 533 E CB -0.121 29.659 29.700 0.134 0.000 0.762 533 E HN 0.321 nan 8.360 nan 0.000 0.450 534 L N 0.407 121.717 121.223 0.145 0.000 2.093 534 L HA -0.109 4.231 4.340 0.000 0.000 0.208 534 L C 2.613 179.634 176.870 0.251 0.000 1.085 534 L CA 0.649 55.613 54.840 0.207 0.000 0.755 534 L CB -0.493 41.713 42.059 0.246 0.000 0.904 534 L HN 0.183 nan 8.230 nan 0.000 0.435 535 I N 0.884 121.537 120.570 0.139 0.000 2.361 535 I HA -0.190 3.981 4.170 0.000 0.000 0.251 535 I C 2.649 178.636 176.117 -0.215 0.000 1.133 535 I CA 1.375 62.710 61.300 0.058 0.000 1.413 535 I CB -0.717 37.227 38.000 -0.092 0.000 1.073 535 I HN 0.280 nan 8.210 nan 0.000 0.424 536 G N 0.540 108.999 108.800 -0.568 0.000 2.433 536 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 536 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 536 G C 1.767 176.536 174.900 -0.217 0.000 1.186 536 G CA 0.333 45.010 45.100 -0.705 0.000 0.779 536 G HN 0.219 nan 8.290 nan 0.000 0.543 537 R N -0.847 119.616 120.500 -0.061 0.000 2.115 537 R HA -0.205 4.136 4.340 0.000 0.000 0.239 537 R C 2.278 178.455 176.300 -0.205 0.000 1.133 537 R CA 1.861 57.973 56.100 0.021 0.000 0.935 537 R CB -0.760 29.671 30.300 0.220 0.000 0.853 537 R HN 0.532 nan 8.270 nan 0.000 0.433 538 W N 1.330 122.229 121.300 -0.668 0.000 2.321 538 W HA -0.234 4.426 4.660 0.000 0.000 0.306 538 W C 2.238 178.409 176.519 -0.580 0.000 1.217 538 W CA 1.926 58.565 57.345 -1.176 0.000 1.257 538 W CB -0.465 28.639 29.460 -0.593 0.000 1.145 538 W HN 0.182 nan 8.180 nan 0.000 0.509 539 A N -0.054 122.523 122.820 -0.406 0.000 1.972 539 A HA -0.174 4.146 4.320 0.000 0.000 0.219 539 A C 1.958 179.341 177.584 -0.336 0.000 1.169 539 A CA 1.989 53.753 52.037 -0.456 0.000 0.635 539 A CB -0.507 18.359 19.000 -0.223 0.000 0.810 539 A HN 0.422 nan 8.150 nan 0.000 0.446 540 K N -1.217 119.041 120.400 -0.235 0.000 2.348 540 K HA 0.090 4.410 4.320 0.000 0.000 0.194 540 K C 1.179 177.714 176.600 -0.108 0.000 1.052 540 K CA 0.819 57.025 56.287 -0.136 0.000 1.004 540 K CB 0.306 32.770 32.500 -0.059 0.000 0.873 540 K HN 0.552 nan 8.250 nan 0.000 0.523 541 E N 0.750 120.874 120.200 -0.127 0.000 2.490 541 E HA 0.021 4.371 4.350 0.000 0.000 0.209 541 E C 0.012 176.676 176.600 0.107 0.000 0.971 541 E CA -0.244 56.184 56.400 0.047 0.000 0.988 541 E CB 0.546 30.422 29.700 0.293 0.000 1.029 541 E HN 0.199 nan 8.360 nan 0.000 0.496 542 R N 1.661 122.050 120.500 -0.185 0.000 2.774 542 R HA 0.211 4.552 4.340 0.000 0.000 0.269 542 R C 0.039 176.334 176.300 -0.008 0.000 1.068 542 R CA -0.075 56.004 56.100 -0.035 0.000 1.180 542 R CB 0.734 30.785 30.300 -0.414 0.000 1.077 542 R HN -0.130 nan 8.270 nan 0.000 0.513 543 E N 0.202 120.443 120.200 0.069 0.000 2.790 543 E HA 0.313 4.664 4.350 0.000 0.000 0.256 543 E C -0.405 176.189 176.600 -0.010 0.000 1.246 543 E CA -0.929 55.488 56.400 0.029 0.000 1.041 543 E CB 0.641 30.375 29.700 0.056 0.000 1.272 543 E HN 0.711 nan 8.360 nan 0.000 0.603 544 A N 0.552 123.368 122.820 -0.007 0.000 2.526 544 A HA 0.318 4.638 4.320 0.000 0.000 0.267 544 A C 1.028 178.614 177.584 0.004 0.000 1.095 544 A CA 0.808 52.836 52.037 -0.015 0.000 0.775 544 A CB -1.362 17.633 19.000 -0.008 0.000 1.036 544 A HN 0.772 nan 8.150 nan 0.000 0.510 545 G N 1.948 110.742 108.800 -0.010 0.000 2.283 545 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 545 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 545 G C 0.107 175.056 174.900 0.082 0.000 1.029 545 G CA 0.648 45.763 45.100 0.025 0.000 0.840 545 G HN 1.139 nan 8.290 nan 0.000 0.505 546 E N 0.676 120.941 120.200 0.109 0.000 2.105 546 E HA 0.488 4.838 4.350 0.000 0.000 0.285 546 E C 1.314 178.186 176.600 0.453 0.000 1.055 546 E CA -0.102 56.432 56.400 0.224 0.000 0.843 546 E CB -0.047 29.795 29.700 0.236 0.000 1.067 546 E HN 0.436 nan 8.360 nan 0.000 0.398 547 G N 3.452 112.444 108.800 0.319 0.000 2.630 547 G HA2 -0.151 3.809 3.960 0.000 0.000 0.236 547 G HA3 -0.151 3.809 3.960 0.000 0.000 0.236 547 G C 0.355 175.356 174.900 0.168 0.000 1.248 547 G CA -0.483 44.787 45.100 0.283 0.000 0.844 547 G HN 0.720 nan 8.290 nan 0.000 0.588 548 F N 2.073 121.700 119.950 -0.538 0.000 2.025 548 F HA -0.104 4.424 4.527 0.000 0.000 0.297 548 F C 2.624 178.177 175.800 -0.412 0.000 1.132 548 F CA 2.676 60.024 58.000 -1.088 0.000 1.191 548 F CB -0.696 37.572 39.000 -1.219 0.000 0.963 548 F HN 0.448 nan 8.300 nan 0.000 0.481 549 G N -0.469 108.167 108.800 -0.273 0.000 2.469 549 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 549 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 549 G C 1.430 176.211 174.900 -0.198 0.000 1.150 549 G CA 1.198 46.154 45.100 -0.239 0.000 0.763 549 G HN 0.359 nan 8.290 nan 0.000 0.561 550 D N -0.091 120.252 120.400 -0.095 0.000 2.097 550 D HA -0.108 4.532 4.640 0.000 0.000 0.195 550 D C 1.984 178.256 176.300 -0.046 0.000 0.989 550 D CA 0.598 54.574 54.000 -0.041 0.000 0.827 550 D CB -0.455 40.365 40.800 0.033 0.000 0.966 550 D HN 0.313 nan 8.370 nan 0.000 0.456 551 F N 1.670 121.535 119.950 -0.141 0.000 2.161 551 F HA -0.235 4.292 4.527 0.000 0.000 0.300 551 F C 2.418 178.084 175.800 -0.224 0.000 1.089 551 F CA 2.147 60.088 58.000 -0.099 0.000 1.282 551 F CB -0.500 38.562 39.000 0.102 0.000 1.010 551 F HN -0.012 nan 8.300 nan 0.000 0.485 552 T N -2.631 111.737 114.554 -0.310 0.000 2.962 552 T HA -0.080 4.270 4.350 0.000 0.000 0.270 552 T C 1.850 176.352 174.700 -0.329 0.000 1.088 552 T CA 1.336 63.199 62.100 -0.395 0.000 1.127 552 T CB -0.949 67.617 68.868 -0.504 0.000 0.883 552 T HN 0.153 nan 8.240 nan 0.000 0.493 553 V N 0.992 120.747 119.914 -0.266 0.000 2.535 553 V HA 0.137 4.257 4.120 0.000 0.000 0.246 553 V C 2.891 178.861 176.094 -0.206 0.000 1.045 553 V CA 1.369 63.552 62.300 -0.195 0.000 1.058 553 V CB -0.569 31.170 31.823 -0.140 0.000 0.689 553 V HN 0.421 nan 8.190 nan 0.000 0.461 554 R N 0.675 121.027 120.500 -0.248 0.000 2.090 554 R HA -0.022 4.319 4.340 0.000 0.000 0.228 554 R C 2.037 178.140 176.300 -0.328 0.000 1.110 554 R CA 1.399 57.353 56.100 -0.242 0.000 0.973 554 R CB -0.284 29.898 30.300 -0.197 0.000 0.869 554 R HN 0.453 nan 8.270 nan 0.000 0.440 555 A N -0.325 122.162 122.820 -0.555 0.000 2.206 555 A HA 0.188 4.508 4.320 0.000 0.000 0.211 555 A C 1.332 178.736 177.584 -0.300 0.000 1.158 555 A CA 0.807 52.513 52.037 -0.551 0.000 0.761 555 A CB -0.191 18.180 19.000 -1.048 0.000 0.801 555 A HN 0.596 nan 8.150 nan 0.000 0.473 556 G N -0.990 107.667 108.800 -0.239 0.000 2.143 556 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 556 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 556 G C 0.720 175.553 174.900 -0.112 0.000 0.981 556 G CA 0.469 45.483 45.100 -0.142 0.000 0.665 556 G HN 0.439 nan 8.290 nan 0.000 0.528 557 I N -0.558 119.914 120.570 -0.163 0.000 2.394 557 I HA 0.254 4.424 4.170 0.000 0.000 0.251 557 I C 1.211 177.270 176.117 -0.096 0.000 1.136 557 I CA 1.305 62.529 61.300 -0.127 0.000 1.425 557 I CB 0.099 37.973 38.000 -0.210 0.000 1.079 557 I HN 0.384 nan 8.210 nan 0.000 0.425 558 I N -0.778 119.717 120.570 -0.125 0.000 2.722 558 I HA 0.299 4.469 4.170 0.000 0.000 0.292 558 I C -0.663 175.412 176.117 -0.071 0.000 1.267 558 I CA -0.709 60.551 61.300 -0.067 0.000 1.036 558 I CB 1.149 39.090 38.000 -0.099 0.000 1.281 558 I HN -0.185 nan 8.210 nan 0.000 0.423 559 R N 6.613 127.091 120.500 -0.036 0.000 2.641 559 R HA 0.414 4.755 4.340 0.000 0.000 0.269 559 R C -2.440 173.831 176.300 -0.049 0.000 1.074 559 R CA -1.457 54.619 56.100 -0.041 0.000 1.133 559 R CB -0.097 30.191 30.300 -0.021 0.000 1.029 559 R HN 0.383 nan 8.270 nan 0.000 0.488 560 P HA 0.160 nan 4.420 nan 0.000 0.284 560 P C -0.544 176.728 177.300 -0.047 0.000 1.258 560 P CA -0.502 62.565 63.100 -0.056 0.000 0.824 560 P CB 0.990 32.653 31.700 -0.061 0.000 1.038 561 V N 4.206 124.089 119.914 -0.051 0.000 2.356 561 V HA 0.054 4.174 4.120 0.000 0.000 0.258 561 V C 1.628 177.690 176.094 -0.054 0.000 1.065 561 V CA 0.208 62.477 62.300 -0.052 0.000 0.935 561 V CB -0.201 31.585 31.823 -0.061 0.000 1.061 561 V HN 0.444 nan 8.190 nan 0.000 0.484 562 L N 2.302 123.497 121.223 -0.046 0.000 2.477 562 L HA 0.375 4.715 4.340 0.000 0.000 0.220 562 L C 0.570 177.412 176.870 -0.045 0.000 1.106 562 L CA 0.484 55.297 54.840 -0.044 0.000 0.851 562 L CB 0.205 42.243 42.059 -0.035 0.000 0.994 562 L HN 0.634 nan 8.230 nan 0.000 0.462 563 D N -0.639 119.730 120.400 -0.052 0.000 2.752 563 D HA 0.134 4.774 4.640 0.000 0.000 0.242 563 D C -1.899 174.344 176.300 -0.095 0.000 1.295 563 D CA -1.556 52.407 54.000 -0.062 0.000 0.846 563 D CB 1.036 41.808 40.800 -0.046 0.000 1.454 563 D HN -0.280 nan 8.370 nan 0.000 0.535 564 P HA -0.345 nan 4.420 nan 0.000 0.221 564 P C 1.312 178.420 177.300 -0.321 0.000 1.107 564 P CA 2.546 65.555 63.100 -0.151 0.000 0.986 564 P CB 0.000 31.639 31.700 -0.103 0.000 0.774 565 A N -1.194 121.261 122.820 -0.608 0.000 2.084 565 A HA -0.207 4.113 4.320 0.000 0.000 0.221 565 A C 2.311 179.674 177.584 -0.370 0.000 1.161 565 A CA 2.035 53.440 52.037 -1.053 0.000 0.653 565 A CB -0.895 17.613 19.000 -0.819 0.000 0.802 565 A HN 0.197 nan 8.150 nan 0.000 0.457 566 R N -1.430 118.966 120.500 -0.173 0.000 2.225 566 R HA 0.046 4.387 4.340 0.000 0.000 0.194 566 R C 0.718 177.029 176.300 0.018 0.000 0.949 566 R CA 0.891 56.964 56.100 -0.045 0.000 1.088 566 R CB 0.297 30.575 30.300 -0.037 0.000 1.106 566 R HN 0.610 nan 8.270 nan 0.000 0.566 567 D N -0.143 120.257 120.400 0.001 0.000 2.469 567 D HA -0.044 4.597 4.640 0.000 0.000 0.215 567 D C 1.397 177.710 176.300 0.022 0.000 1.154 567 D CA -0.147 53.868 54.000 0.025 0.000 0.832 567 D CB 0.173 40.972 40.800 -0.002 0.000 1.008 567 D HN 0.046 nan 8.370 nan 0.000 0.506 568 L N -0.117 121.111 121.223 0.008 0.000 1.994 568 L HA 0.148 4.488 4.340 0.000 0.000 0.208 568 L C 0.002 176.799 176.870 -0.122 0.000 1.071 568 L CA 1.322 56.095 54.840 -0.111 0.000 0.745 568 L CB -0.450 41.471 42.059 -0.231 0.000 0.892 568 L HN -0.011 nan 8.230 nan 0.000 0.431 569 W N 1.007 122.338 121.300 0.051 0.000 2.316 569 W HA 0.353 5.013 4.660 0.000 0.000 0.321 569 W C 0.639 177.177 176.519 0.032 0.000 1.203 569 W CA -0.755 56.623 57.345 0.055 0.000 1.214 569 W CB 0.155 29.657 29.460 0.070 0.000 1.169 569 W HN -0.035 nan 8.180 nan 0.000 0.561 570 D N 0.000 120.559 120.400 0.264 0.000 6.856 570 D HA 0.000 4.640 4.640 0.000 0.000 0.175 570 D CA 0.000 54.092 54.000 0.154 0.000 0.868 570 D CB 0.000 40.858 40.800 0.097 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683