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 1ncc_1_N DATA FIRST_RESID 81 DATA SEQUENCE IRDFNNLTKG LcTINSWHIY GKDNAVRIGE DSDVLVTREP YVScDPDEcR DATA SEQUENCE FYALSQGTTI RGKHSNGTIH DRSQYRALIS WPLSSPPTYN SRVEcIGWSS DATA SEQUENCE TScHDGKTRM SIcISGPNNN ASAVIWYNRR PVTEINTWAR NILRTQESEc DATA SEQUENCE VcHNGVcPVV FTDGSATGPA ETRIYYFKEG KILKWEPLAG TAKHIEEcSc DATA SEQUENCE YGERAEITcT cRDNWQGSNR PVIRIDPVAM THTSQYIcSP VLTDNPRPND DATA SEQUENCE PTVXGKcNDP YPGNNNNGVK GFSYLDGVNT WLGRTISRAS RSGYEMLKVP DATA SEQUENCE NALTDDKSKP TQXGQTIVLN TDWSGYSGSF MWAEGEcYRA cFYVELIRGR DATA SEQUENCE PKEDKVWWTS NSIVSMcSST EFLGQWDWPD GAKIEYFL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.151 176.117 0.057 0.000 1.063 81 I CA 0.000 61.328 61.300 0.046 0.000 1.566 81 I CB 0.000 38.081 38.000 0.134 0.000 1.214 82 R N 2.874 123.388 120.500 0.024 0.000 2.395 82 R HA 0.024 4.364 4.340 0.000 0.000 0.203 82 R C -0.526 175.743 176.300 -0.051 0.000 1.076 82 R CA 0.812 56.903 56.100 -0.014 0.000 1.059 82 R CB -0.168 30.123 30.300 -0.015 0.000 0.860 82 R HN 0.415 nan 8.270 nan 0.000 0.476 83 D N -1.442 118.955 120.400 -0.005 0.000 2.819 83 D HA 0.132 4.773 4.640 0.000 0.000 0.232 83 D C -0.608 175.753 176.300 0.102 0.000 1.160 83 D CA -0.675 53.312 54.000 -0.023 0.000 0.858 83 D CB 0.945 41.773 40.800 0.047 0.000 1.610 83 D HN -0.262 nan 8.370 nan 0.000 0.481 84 F N 1.371 121.409 119.950 0.147 0.000 2.586 84 F HA 0.056 4.584 4.527 0.000 0.000 0.344 84 F C 1.701 177.605 175.800 0.174 0.000 1.188 84 F CA 0.149 58.253 58.000 0.172 0.000 1.359 84 F CB 0.193 39.258 39.000 0.108 0.000 1.129 84 F HN 0.179 nan 8.300 nan 0.000 0.609 85 N N 1.146 120.092 118.700 0.411 0.000 2.515 85 N HA 0.157 4.897 4.740 0.000 0.000 0.279 85 N C -1.166 174.412 175.510 0.113 0.000 1.164 85 N CA -0.587 52.603 53.050 0.233 0.000 0.982 85 N CB 0.519 39.092 38.487 0.144 0.000 1.170 85 N HN 0.514 nan 8.380 nan 0.000 0.474 86 N N 1.929 120.688 118.700 0.098 0.000 2.269 86 N HA 0.332 5.072 4.740 0.000 0.000 0.304 86 N C -0.818 174.856 175.510 0.274 0.000 1.072 86 N CA -0.447 52.698 53.050 0.159 0.000 0.802 86 N CB 1.933 40.486 38.487 0.109 0.000 1.348 86 N HN 0.449 nan 8.380 nan 0.000 0.484 87 L N 1.857 123.317 121.223 0.395 0.000 2.334 87 L HA 0.240 4.580 4.340 0.000 0.000 0.286 87 L C 1.348 178.350 176.870 0.220 0.000 1.108 87 L CA -0.102 54.869 54.840 0.219 0.000 0.875 87 L CB -0.119 41.970 42.059 0.050 0.000 1.246 87 L HN 0.679 nan 8.230 nan 0.000 0.439 88 T N -2.026 112.656 114.554 0.212 0.000 3.001 88 T HA 0.193 4.543 4.350 0.000 0.000 0.251 88 T C 0.681 175.376 174.700 -0.008 0.000 1.040 88 T CA -0.208 61.950 62.100 0.096 0.000 0.985 88 T CB 0.374 69.286 68.868 0.073 0.000 1.011 88 T HN 0.231 nan 8.240 nan 0.000 0.509 89 K N 0.801 121.123 120.400 -0.131 0.000 2.245 89 K HA 0.761 5.081 4.320 0.000 0.000 0.234 89 K C 0.400 176.890 176.600 -0.184 0.000 1.021 89 K CA -0.524 55.527 56.287 -0.393 0.000 0.898 89 K CB 1.183 33.083 32.500 -1.000 0.000 1.163 89 K HN 0.222 nan 8.250 nan 0.000 0.459 90 G N -0.158 108.543 108.800 -0.165 0.000 2.667 90 G HA2 0.528 4.488 3.960 0.000 0.000 0.310 90 G HA3 0.528 4.488 3.960 0.000 0.000 0.310 90 G C -0.782 174.130 174.900 0.020 0.000 1.259 90 G CA -0.961 44.157 45.100 0.030 0.000 1.019 90 G HN 0.372 nan 8.290 nan 0.000 0.496 91 L N -0.433 120.857 121.223 0.111 0.000 2.483 91 L HA 0.151 4.491 4.340 0.000 0.000 0.275 91 L C 0.496 177.339 176.870 -0.044 0.000 1.220 91 L CA -0.498 54.374 54.840 0.053 0.000 0.833 91 L CB 0.292 42.368 42.059 0.028 0.000 1.102 91 L HN 0.372 nan 8.230 nan 0.000 0.490 92 c N 0.190 118.732 118.600 -0.095 0.000 2.500 92 c HA 0.222 4.792 4.570 0.000 0.000 0.367 92 c C 0.753 174.757 174.090 -0.144 0.000 1.283 92 c CA -0.797 55.459 56.329 -0.122 0.000 2.456 92 c CB 0.528 42.952 42.510 -0.143 0.000 2.457 92 c HN 0.729 nan 8.230 nan 0.000 0.632 93 T N 2.598 117.073 114.554 -0.131 0.000 2.765 93 T HA 0.180 4.530 4.350 0.000 0.000 0.284 93 T C -0.068 174.491 174.700 -0.235 0.000 0.946 93 T CA 0.444 62.466 62.100 -0.130 0.000 1.185 93 T CB -0.536 68.273 68.868 -0.098 0.000 0.887 93 T HN 0.371 nan 8.240 nan 0.000 0.532 94 I N 4.200 124.610 120.570 -0.267 0.000 2.269 94 I HA 0.206 4.376 4.170 0.000 0.000 0.293 94 I C 1.050 176.919 176.117 -0.414 0.000 1.106 94 I CA -0.169 60.787 61.300 -0.573 0.000 1.248 94 I CB 0.085 37.608 38.000 -0.795 0.000 1.444 94 I HN 0.645 nan 8.210 nan 0.000 0.497 95 N N 2.384 120.765 118.700 -0.531 0.000 2.348 95 N HA 0.071 4.811 4.740 0.000 0.000 0.183 95 N C 0.095 175.281 175.510 -0.539 0.000 1.094 95 N CA 0.057 52.754 53.050 -0.589 0.000 0.885 95 N CB 0.536 38.363 38.487 -1.100 0.000 1.065 95 N HN 0.687 nan 8.380 nan 0.000 0.472 96 S N -1.786 113.579 115.700 -0.558 0.000 2.815 96 S HA 0.405 4.875 4.470 0.000 0.000 0.296 96 S C -2.169 172.192 174.600 -0.398 0.000 1.224 96 S CA -0.964 57.071 58.200 -0.274 0.000 0.938 96 S CB 1.544 64.733 63.200 -0.018 0.000 1.285 96 S HN 0.042 nan 8.310 nan 0.000 0.549 97 W N 2.386 123.637 121.300 -0.082 0.000 2.968 97 W HA 0.424 5.084 4.660 0.000 0.000 0.337 97 W C -0.627 175.901 176.519 0.014 0.000 1.060 97 W CA -0.283 57.009 57.345 -0.087 0.000 1.240 97 W CB 1.698 31.149 29.460 -0.014 0.000 1.370 97 W HN 1.087 nan 8.180 nan 0.000 0.459 98 H N 0.291 119.472 119.070 0.185 0.000 2.500 98 H HA 0.682 5.238 4.556 0.000 0.000 0.351 98 H C -0.082 175.310 175.328 0.106 0.000 1.281 98 H CA -0.715 55.421 56.048 0.147 0.000 1.368 98 H CB 0.898 30.712 29.762 0.088 0.000 1.616 98 H HN 0.129 nan 8.280 nan 0.000 0.591 99 I N 0.826 121.492 120.570 0.161 0.000 2.441 99 I HA 0.042 4.212 4.170 0.000 0.000 0.287 99 I C 0.186 176.397 176.117 0.156 0.000 1.049 99 I CA -0.259 60.991 61.300 -0.083 0.000 1.381 99 I CB 0.216 38.017 38.000 -0.330 0.000 1.409 99 I HN 0.620 nan 8.210 nan 0.000 0.523 100 Y N 4.685 124.929 120.300 -0.093 0.000 2.382 100 Y HA 0.584 5.135 4.550 0.000 0.000 0.292 100 Y C 0.992 176.915 175.900 0.039 0.000 1.151 100 Y CA 0.467 58.584 58.100 0.029 0.000 1.198 100 Y CB 0.519 39.001 38.460 0.037 0.000 1.195 100 Y HN 0.594 nan 8.280 nan 0.000 0.530 101 G N 0.880 109.723 108.800 0.071 0.000 2.761 101 G HA2 0.402 4.362 3.960 0.000 0.000 0.296 101 G HA3 0.402 4.362 3.960 0.000 0.000 0.296 101 G C -2.073 172.950 174.900 0.206 0.000 1.416 101 G CA -0.898 44.229 45.100 0.044 0.000 1.105 101 G HN 0.036 nan 8.290 nan 0.000 0.565 102 K N 2.113 122.613 120.400 0.167 0.000 2.613 102 K HA 0.391 4.711 4.320 0.000 0.000 0.248 102 K C -0.872 175.879 176.600 0.252 0.000 0.959 102 K CA -0.697 55.703 56.287 0.188 0.000 0.855 102 K CB 1.448 34.001 32.500 0.088 0.000 1.143 102 K HN 0.658 nan 8.250 nan 0.000 0.437 103 D N 2.041 122.681 120.400 0.399 0.000 2.362 103 D HA 0.021 4.661 4.640 0.000 0.000 0.242 103 D C -0.203 176.213 176.300 0.193 0.000 1.132 103 D CA -0.246 53.948 54.000 0.324 0.000 0.907 103 D CB 0.594 41.666 40.800 0.454 0.000 1.195 103 D HN 0.414 nan 8.370 nan 0.000 0.429 104 N N 0.457 119.239 118.700 0.137 0.000 2.635 104 N HA 0.213 4.953 4.740 0.000 0.000 0.307 104 N C 0.591 176.150 175.510 0.082 0.000 1.433 104 N CA -0.288 52.830 53.050 0.114 0.000 0.973 104 N CB 0.926 39.478 38.487 0.109 0.000 1.304 104 N HN 0.547 nan 8.380 nan 0.000 0.507 105 A N 0.044 122.903 122.820 0.065 0.000 1.917 105 A HA -0.140 4.180 4.320 0.000 0.000 0.219 105 A C 2.130 179.704 177.584 -0.015 0.000 1.182 105 A CA 1.577 53.609 52.037 -0.007 0.000 0.633 105 A CB -0.319 18.650 19.000 -0.051 0.000 0.819 105 A HN 0.227 nan 8.150 nan 0.000 0.448 106 V N -0.308 119.622 119.914 0.026 0.000 2.488 106 V HA -0.169 3.951 4.120 0.000 0.000 0.246 106 V C 2.571 178.769 176.094 0.173 0.000 1.046 106 V CA 1.758 64.093 62.300 0.057 0.000 1.053 106 V CB -0.743 31.130 31.823 0.084 0.000 0.679 106 V HN 0.500 nan 8.190 nan 0.000 0.458 107 R N -0.043 120.553 120.500 0.159 0.000 2.096 107 R HA -0.034 4.306 4.340 0.000 0.000 0.235 107 R C 2.133 178.508 176.300 0.124 0.000 1.127 107 R CA 1.460 57.667 56.100 0.177 0.000 0.968 107 R CB -0.393 29.989 30.300 0.138 0.000 0.861 107 R HN 0.440 nan 8.270 nan 0.000 0.440 108 I N -0.092 120.522 120.570 0.073 0.000 2.928 108 I HA -0.065 4.105 4.170 0.000 0.000 0.266 108 I C 2.088 178.212 176.117 0.012 0.000 1.234 108 I CA 0.779 62.098 61.300 0.031 0.000 1.483 108 I CB -0.153 37.853 38.000 0.011 0.000 1.097 108 I HN 0.208 nan 8.210 nan 0.000 0.455 109 G N -0.187 108.633 108.800 0.034 0.000 2.920 109 G HA2 -0.121 3.840 3.960 0.000 0.000 0.208 109 G HA3 -0.121 3.840 3.960 0.000 0.000 0.208 109 G C 1.430 176.389 174.900 0.099 0.000 1.159 109 G CA -0.069 45.037 45.100 0.010 0.000 0.784 109 G HN 0.250 nan 8.290 nan 0.000 0.535 110 E N 0.352 120.614 120.200 0.103 0.000 2.358 110 E HA -0.051 4.299 4.350 0.000 0.000 0.195 110 E C 0.752 177.284 176.600 -0.113 0.000 1.010 110 E CA 0.751 57.072 56.400 -0.132 0.000 0.856 110 E CB 0.289 29.719 29.700 -0.449 0.000 0.795 110 E HN 0.373 nan 8.360 nan 0.000 0.504 111 D N -1.557 118.807 120.400 -0.060 0.000 2.410 111 D HA 0.104 4.744 4.640 0.000 0.000 0.275 111 D C -0.475 175.800 176.300 -0.041 0.000 1.152 111 D CA 0.028 53.994 54.000 -0.057 0.000 0.825 111 D CB 0.822 41.584 40.800 -0.062 0.000 1.312 111 D HN -0.117 nan 8.370 nan 0.000 0.532 112 S N -0.028 115.646 115.700 -0.043 0.000 2.745 112 S HA 0.344 4.814 4.470 0.000 0.000 0.292 112 S C -0.667 173.880 174.600 -0.089 0.000 1.133 112 S CA -0.825 57.345 58.200 -0.050 0.000 0.998 112 S CB 0.998 64.167 63.200 -0.052 0.000 1.087 112 S HN 0.015 nan 8.310 nan 0.000 0.551 113 D N 2.103 122.427 120.400 -0.127 0.000 2.508 113 D HA 0.256 4.897 4.640 0.000 0.000 0.224 113 D C -0.563 175.569 176.300 -0.281 0.000 1.171 113 D CA 0.058 53.932 54.000 -0.210 0.000 1.006 113 D CB 0.050 40.676 40.800 -0.290 0.000 1.073 113 D HN 0.041 nan 8.370 nan 0.000 0.513 114 V N 2.239 122.012 119.914 -0.234 0.000 2.539 114 V HA 0.273 4.393 4.120 0.000 0.000 0.292 114 V C 0.656 176.581 176.094 -0.282 0.000 1.045 114 V CA -0.855 61.280 62.300 -0.276 0.000 0.945 114 V CB 1.669 33.348 31.823 -0.241 0.000 0.993 114 V HN 0.277 nan 8.190 nan 0.000 0.464 115 L N 3.648 124.684 121.223 -0.311 0.000 2.350 115 L HA 0.376 4.716 4.340 0.000 0.000 0.275 115 L C 0.015 176.722 176.870 -0.272 0.000 1.099 115 L CA -0.599 54.083 54.840 -0.263 0.000 0.808 115 L CB 1.209 43.121 42.059 -0.244 0.000 1.149 115 L HN 0.333 nan 8.230 nan 0.000 0.442 116 V N 2.258 122.035 119.914 -0.227 0.000 2.420 116 V HA 0.022 4.142 4.120 0.000 0.000 0.274 116 V C 0.797 176.805 176.094 -0.144 0.000 1.003 116 V CA 0.231 62.408 62.300 -0.204 0.000 1.092 116 V CB -0.298 31.433 31.823 -0.153 0.000 1.002 116 V HN 0.947 nan 8.190 nan 0.000 0.473 117 T N 4.208 118.675 114.554 -0.145 0.000 2.949 117 T HA 0.800 5.150 4.350 0.000 0.000 0.287 117 T C -0.310 174.361 174.700 -0.049 0.000 1.034 117 T CA -0.902 61.147 62.100 -0.085 0.000 1.018 117 T CB 2.566 71.380 68.868 -0.089 0.000 1.135 117 T HN 0.542 nan 8.240 nan 0.000 0.532 118 R N -0.530 119.956 120.500 -0.023 0.000 2.795 118 R HA 0.405 4.745 4.340 0.000 0.000 0.268 118 R C -1.207 175.081 176.300 -0.020 0.000 1.041 118 R CA -0.774 55.300 56.100 -0.043 0.000 0.927 118 R CB 1.270 31.528 30.300 -0.070 0.000 1.235 118 R HN 0.870 nan 8.270 nan 0.000 0.463 119 E N 0.828 120.986 120.200 -0.069 0.000 2.332 119 E HA -0.157 4.193 4.350 0.000 0.000 0.162 119 E C -2.480 174.171 176.600 0.084 0.000 1.637 119 E CA 0.481 56.894 56.400 0.022 0.000 0.654 119 E CB -0.928 28.826 29.700 0.091 0.000 1.072 119 E HN 0.239 nan 8.360 nan 0.000 0.336 120 P HA 0.233 nan 4.420 nan 0.000 0.277 120 P C -0.715 176.314 177.300 -0.452 0.000 1.240 120 P CA -0.235 62.752 63.100 -0.188 0.000 0.798 120 P CB 0.650 32.196 31.700 -0.256 0.000 0.979 121 Y N -1.300 118.649 120.300 -0.586 0.000 2.728 121 Y HA 0.744 5.294 4.550 0.000 0.000 0.330 121 Y C -1.398 174.151 175.900 -0.584 0.000 1.234 121 Y CA -1.484 56.105 58.100 -0.852 0.000 1.070 121 Y CB 0.566 38.803 38.460 -0.371 0.000 1.300 121 Y HN 0.087 nan 8.280 nan 0.000 0.467 122 V N 1.182 120.902 119.914 -0.323 0.000 2.686 122 V HA 0.713 4.833 4.120 0.000 0.000 0.306 122 V C -0.848 175.094 176.094 -0.254 0.000 1.065 122 V CA -0.462 61.619 62.300 -0.366 0.000 0.894 122 V CB 1.353 32.664 31.823 -0.855 0.000 1.004 122 V HN 0.903 nan 8.190 nan 0.000 0.424 123 S N 3.242 118.888 115.700 -0.089 0.000 2.540 123 S HA 0.658 5.128 4.470 0.000 0.000 0.275 123 S C -0.595 174.108 174.600 0.172 0.000 1.123 123 S CA -0.397 57.835 58.200 0.053 0.000 0.907 123 S CB 1.407 64.565 63.200 -0.070 0.000 1.081 123 S HN 0.835 nan 8.310 nan 0.000 0.476 124 c N 3.106 121.872 118.600 0.276 0.000 2.351 124 c HA 0.710 5.280 4.570 0.000 0.000 0.359 124 c C 0.300 174.439 174.090 0.083 0.000 1.193 124 c CA -0.567 55.900 56.329 0.230 0.000 2.270 124 c CB 0.430 43.149 42.510 0.348 0.000 2.369 124 c HN 0.912 nan 8.230 nan 0.000 0.553 125 D N 0.749 121.029 120.400 -0.199 0.000 2.384 125 D HA 0.380 5.020 4.640 0.000 0.000 0.250 125 D C -1.738 173.969 176.300 -0.989 0.000 1.029 125 D CA -1.266 52.295 54.000 -0.731 0.000 0.990 125 D CB 0.832 41.396 40.800 -0.393 0.000 1.175 125 D HN 0.185 nan 8.370 nan 0.000 0.532 126 P HA -0.077 nan 4.420 nan 0.000 0.218 126 P C 0.185 177.262 177.300 -0.371 0.000 1.148 126 P CA 1.167 63.676 63.100 -0.984 0.000 0.822 126 P CB 0.313 31.465 31.700 -0.913 0.000 0.784 127 D N -1.304 118.901 120.400 -0.325 0.000 2.389 127 D HA 0.058 4.698 4.640 0.000 0.000 0.206 127 D C 0.683 176.919 176.300 -0.106 0.000 1.055 127 D CA 0.544 54.447 54.000 -0.161 0.000 0.856 127 D CB 0.795 41.512 40.800 -0.138 0.000 0.957 127 D HN 0.434 nan 8.370 nan 0.000 0.509 128 E N -0.891 119.243 120.200 -0.109 0.000 2.401 128 E HA 0.325 4.675 4.350 0.000 0.000 0.280 128 E C -1.515 175.076 176.600 -0.015 0.000 1.039 128 E CA -0.834 55.534 56.400 -0.054 0.000 0.814 128 E CB 0.951 30.605 29.700 -0.077 0.000 1.275 128 E HN -0.192 nan 8.360 nan 0.000 0.448 129 c N 1.043 119.662 118.600 0.033 0.000 2.366 129 c HA 0.748 5.318 4.570 0.000 0.000 0.345 129 c C -0.218 173.828 174.090 -0.072 0.000 1.209 129 c CA -0.429 55.944 56.329 0.074 0.000 2.050 129 c CB 0.358 43.025 42.510 0.261 0.000 2.359 129 c HN 0.631 nan 8.230 nan 0.000 0.527 130 R N 0.919 121.370 120.500 -0.082 0.000 2.698 130 R HA 0.563 4.903 4.340 0.000 0.000 0.275 130 R C -1.349 174.805 176.300 -0.245 0.000 1.001 130 R CA -0.562 55.365 56.100 -0.289 0.000 0.896 130 R CB 1.205 31.298 30.300 -0.345 0.000 1.218 130 R HN 0.451 nan 8.270 nan 0.000 0.462 131 F N 1.437 120.953 119.950 -0.724 0.000 2.450 131 F HA 0.308 4.835 4.527 0.000 0.000 0.339 131 F C 0.243 175.284 175.800 -1.264 0.000 1.146 131 F CA -0.401 57.042 58.000 -0.927 0.000 1.267 131 F CB 0.187 38.505 39.000 -1.138 0.000 1.178 131 F HN 0.308 nan 8.300 nan 0.000 0.585 132 Y N -0.486 119.247 120.300 -0.944 0.000 2.634 132 Y HA 0.766 5.316 4.550 0.000 0.000 0.340 132 Y C -0.132 175.466 175.900 -0.504 0.000 1.058 132 Y CA -1.346 56.250 58.100 -0.839 0.000 1.081 132 Y CB 1.890 39.636 38.460 -1.191 0.000 1.295 132 Y HN 0.717 nan 8.280 nan 0.000 0.487 133 A N 0.589 123.388 122.820 -0.035 0.000 2.522 133 A HA 0.537 4.857 4.320 0.000 0.000 0.294 133 A C -2.573 175.063 177.584 0.088 0.000 1.001 133 A CA -0.731 51.350 52.037 0.073 0.000 0.642 133 A CB 0.611 19.751 19.000 0.234 0.000 1.326 133 A HN 0.438 nan 8.150 nan 0.000 0.435 134 L N 1.750 123.023 121.223 0.083 0.000 2.319 134 L HA 0.530 4.870 4.340 0.000 0.000 0.280 134 L C 1.173 178.070 176.870 0.046 0.000 1.099 134 L CA 0.539 55.425 54.840 0.077 0.000 0.828 134 L CB 0.887 43.008 42.059 0.103 0.000 1.150 134 L HN 0.879 nan 8.230 nan 0.000 0.442 135 S N 2.932 118.648 115.700 0.028 0.000 2.645 135 S HA 0.273 4.743 4.470 0.000 0.000 0.266 135 S C 0.481 175.094 174.600 0.023 0.000 1.258 135 S CA -0.243 57.952 58.200 -0.007 0.000 0.990 135 S CB 0.707 63.892 63.200 -0.025 0.000 0.967 135 S HN 0.657 nan 8.310 nan 0.000 0.556 136 Q N 0.682 120.490 119.800 0.013 0.000 2.110 136 Q HA 0.215 4.555 4.340 0.000 0.000 0.232 136 Q C 0.669 176.706 176.000 0.063 0.000 0.810 136 Q CA 0.391 56.229 55.803 0.058 0.000 1.083 136 Q CB 0.707 29.473 28.738 0.047 0.000 1.193 136 Q HN 1.166 nan 8.270 nan 0.000 0.471 137 G N 1.956 110.780 108.800 0.040 0.000 2.356 137 G HA2 -0.273 3.687 3.960 0.000 0.000 0.296 137 G HA3 -0.273 3.687 3.960 0.000 0.000 0.296 137 G C 0.081 174.982 174.900 0.000 0.000 1.022 137 G CA 1.400 46.519 45.100 0.032 0.000 0.961 137 G HN 0.353 nan 8.290 nan 0.000 0.510 138 T N -1.474 113.064 114.554 -0.025 0.000 2.827 138 T HA 0.648 4.998 4.350 0.000 0.000 0.328 138 T C 0.217 174.864 174.700 -0.089 0.000 1.598 138 T CA 0.678 62.765 62.100 -0.023 0.000 1.043 138 T CB 0.970 69.855 68.868 0.028 0.000 1.447 138 T HN 1.177 nan 8.240 nan 0.000 0.491 139 T N 2.030 116.517 114.554 -0.111 0.000 2.899 139 T HA 0.479 4.829 4.350 0.000 0.000 0.284 139 T C 2.071 176.649 174.700 -0.204 0.000 1.004 139 T CA -1.005 60.996 62.100 -0.165 0.000 1.043 139 T CB 0.455 69.232 68.868 -0.152 0.000 1.013 139 T HN 0.485 nan 8.240 nan 0.000 0.518 140 I N 0.312 120.707 120.570 -0.292 0.000 2.087 140 I HA -0.198 3.972 4.170 0.000 0.000 0.240 140 I C 2.686 178.630 176.117 -0.289 0.000 1.054 140 I CA 1.792 62.807 61.300 -0.476 0.000 1.311 140 I CB -0.983 36.706 38.000 -0.517 0.000 1.024 140 I HN 0.687 nan 8.210 nan 0.000 0.402 141 R N 0.472 120.902 120.500 -0.117 0.000 2.236 141 R HA 0.079 4.419 4.340 0.000 0.000 0.208 141 R C 1.102 177.391 176.300 -0.018 0.000 1.036 141 R CA 0.386 56.485 56.100 -0.003 0.000 1.001 141 R CB -0.361 29.951 30.300 0.019 0.000 0.896 141 R HN 0.436 nan 8.270 nan 0.000 0.464 142 G N -0.056 108.704 108.800 -0.067 0.000 2.483 142 G HA2 -0.003 3.957 3.960 0.000 0.000 0.248 142 G HA3 -0.003 3.957 3.960 0.000 0.000 0.248 142 G C -0.029 174.822 174.900 -0.083 0.000 1.248 142 G CA -0.477 44.569 45.100 -0.089 0.000 0.838 142 G HN 0.202 nan 8.290 nan 0.000 0.566 143 K N 0.021 120.334 120.400 -0.145 0.000 2.362 143 K HA -0.135 4.185 4.320 0.000 0.000 0.202 143 K C 1.017 177.594 176.600 -0.039 0.000 1.045 143 K CA 0.941 57.155 56.287 -0.121 0.000 0.936 143 K CB 0.010 32.396 32.500 -0.190 0.000 0.747 143 K HN 0.505 nan 8.250 nan 0.000 0.467 144 H N -0.754 118.301 119.070 -0.026 0.000 2.529 144 H HA 0.085 4.641 4.556 0.000 0.000 0.277 144 H C 1.672 176.997 175.328 -0.004 0.000 1.004 144 H CA 0.342 56.368 56.048 -0.037 0.000 1.167 144 H CB 0.293 30.006 29.762 -0.082 0.000 1.445 144 H HN 0.184 nan 8.280 nan 0.000 0.554 145 S N -0.515 115.259 115.700 0.123 0.000 2.558 145 S HA -0.058 4.412 4.470 0.000 0.000 0.217 145 S C 0.975 175.703 174.600 0.212 0.000 0.975 145 S CA -0.427 57.843 58.200 0.115 0.000 0.912 145 S CB -0.154 63.065 63.200 0.031 0.000 0.776 145 S HN 0.182 nan 8.310 nan 0.000 0.526 146 N N 2.375 121.199 118.700 0.207 0.000 2.438 146 N HA 0.349 5.089 4.740 0.000 0.000 0.267 146 N C 0.873 176.521 175.510 0.230 0.000 1.222 146 N CA 1.269 54.472 53.050 0.255 0.000 0.930 146 N CB -0.079 38.475 38.487 0.112 0.000 1.083 146 N HN 0.516 nan 8.380 nan 0.000 0.476 147 G N 2.403 111.359 108.800 0.261 0.000 2.142 147 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 147 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 147 G C 0.618 175.596 174.900 0.130 0.000 1.015 147 G CA 0.447 45.656 45.100 0.181 0.000 0.716 147 G HN 0.830 nan 8.290 nan 0.000 0.508 148 T N -1.741 112.888 114.554 0.124 0.000 3.194 148 T HA 0.324 4.674 4.350 0.000 0.000 0.251 148 T C 2.099 176.819 174.700 0.033 0.000 1.132 148 T CA 0.762 62.920 62.100 0.097 0.000 1.028 148 T CB 0.240 69.172 68.868 0.107 0.000 0.976 148 T HN 0.538 nan 8.240 nan 0.000 0.535 149 I N 0.455 120.995 120.570 -0.050 0.000 2.546 149 I HA 0.027 4.197 4.170 0.000 0.000 0.255 149 I C 0.348 176.368 176.117 -0.162 0.000 1.163 149 I CA 0.274 61.491 61.300 -0.139 0.000 1.457 149 I CB -0.032 37.840 38.000 -0.213 0.000 1.092 149 I HN 0.296 nan 8.210 nan 0.000 0.434 150 H N 1.908 120.988 119.070 0.016 0.000 3.017 150 H HA -0.005 4.551 4.556 0.000 0.000 0.276 150 H C 0.931 176.251 175.328 -0.013 0.000 1.062 150 H CA -0.172 55.873 56.048 -0.005 0.000 1.486 150 H CB 0.388 30.153 29.762 0.006 0.000 1.507 150 H HN 0.244 nan 8.280 nan 0.000 0.508 151 D N 3.407 123.847 120.400 0.067 0.000 2.133 151 D HA -0.165 4.476 4.640 0.000 0.000 0.195 151 D C 0.335 176.629 176.300 -0.010 0.000 0.997 151 D CA 1.505 55.512 54.000 0.011 0.000 0.840 151 D CB 0.272 41.052 40.800 -0.034 0.000 0.947 151 D HN 0.515 nan 8.370 nan 0.000 0.452 152 R N -0.056 120.385 120.500 -0.099 0.000 2.480 152 R HA 0.405 4.745 4.340 0.000 0.000 0.306 152 R C -0.654 175.569 176.300 -0.129 0.000 0.958 152 R CA -0.308 55.649 56.100 -0.238 0.000 0.861 152 R CB 2.170 32.059 30.300 -0.686 0.000 1.171 152 R HN 0.027 nan 8.270 nan 0.000 0.445 153 S N 0.824 116.505 115.700 -0.031 0.000 2.570 153 S HA 0.075 4.545 4.470 0.000 0.000 0.270 153 S C -0.160 174.364 174.600 -0.128 0.000 1.149 153 S CA -1.048 57.112 58.200 -0.066 0.000 0.837 153 S CB 1.787 65.034 63.200 0.079 0.000 1.124 153 S HN 0.588 nan 8.310 nan 0.000 0.465 154 Q N 0.755 120.303 119.800 -0.419 0.000 2.259 154 Q HA 0.114 4.455 4.340 0.000 0.000 0.228 154 Q C -0.855 174.799 176.000 -0.578 0.000 0.909 154 Q CA 0.209 55.767 55.803 -0.408 0.000 0.948 154 Q CB -0.967 27.547 28.738 -0.373 0.000 1.041 154 Q HN 0.825 nan 8.270 nan 0.000 0.445 155 Y N 0.494 120.829 120.300 0.058 0.000 2.682 155 Y HA 0.362 4.912 4.550 0.000 0.000 0.251 155 Y C 0.105 176.027 175.900 0.037 0.000 1.172 155 Y CA -0.754 57.365 58.100 0.031 0.000 1.186 155 Y CB 0.670 39.133 38.460 0.006 0.000 1.216 155 Y HN 0.047 nan 8.280 nan 0.000 0.540 156 R N 1.072 121.636 120.500 0.106 0.000 2.387 156 R HA 0.854 5.195 4.340 0.000 0.000 0.314 156 R C -0.435 175.900 176.300 0.058 0.000 0.958 156 R CA -0.520 55.639 56.100 0.098 0.000 0.846 156 R CB 1.881 32.261 30.300 0.134 0.000 1.147 156 R HN 0.138 nan 8.270 nan 0.000 0.447 157 A N 2.550 125.389 122.820 0.031 0.000 2.387 157 A HA 0.611 4.931 4.320 0.000 0.000 0.303 157 A C -1.180 176.401 177.584 -0.005 0.000 1.145 157 A CA -0.817 51.215 52.037 -0.008 0.000 0.801 157 A CB 1.385 20.363 19.000 -0.038 0.000 1.342 157 A HN 0.565 nan 8.150 nan 0.000 0.440 158 L N 1.857 123.059 121.223 -0.035 0.000 2.265 158 L HA 0.697 5.037 4.340 0.000 0.000 0.288 158 L C -0.364 176.473 176.870 -0.054 0.000 1.058 158 L CA -0.141 54.693 54.840 -0.011 0.000 0.809 158 L CB 0.333 42.399 42.059 0.011 0.000 1.179 158 L HN 0.597 nan 8.230 nan 0.000 0.429 159 I N 1.715 122.266 120.570 -0.031 0.000 2.689 159 I HA 0.839 5.009 4.170 0.000 0.000 0.299 159 I C -0.770 175.269 176.117 -0.129 0.000 1.059 159 I CA -0.478 60.795 61.300 -0.045 0.000 1.055 159 I CB 2.349 40.370 38.000 0.035 0.000 1.243 159 I HN 0.622 nan 8.210 nan 0.000 0.425 160 S N 3.138 118.687 115.700 -0.251 0.000 2.600 160 S HA 0.866 5.336 4.470 0.000 0.000 0.300 160 S C -1.373 173.177 174.600 -0.084 0.000 1.087 160 S CA -0.693 57.173 58.200 -0.557 0.000 0.965 160 S CB 1.490 64.096 63.200 -0.991 0.000 1.089 160 S HN 0.943 nan 8.310 nan 0.000 0.496 161 W N -0.879 120.234 121.300 -0.313 0.000 3.248 161 W HA 0.662 5.322 4.660 0.000 0.000 0.311 161 W C -3.448 172.925 176.519 -0.242 0.000 1.258 161 W CA -2.140 55.073 57.345 -0.220 0.000 1.191 161 W CB -0.088 29.275 29.460 -0.161 0.000 1.389 161 W HN 0.426 nan 8.180 nan 0.000 0.561 162 P HA 0.009 nan 4.420 nan 0.000 0.270 162 P C -0.306 176.756 177.300 -0.396 0.000 1.223 162 P CA -0.120 62.839 63.100 -0.235 0.000 0.785 162 P CB 0.908 32.531 31.700 -0.127 0.000 0.923 163 L N 2.433 123.340 121.223 -0.526 0.000 2.559 163 L HA -0.050 4.290 4.340 0.000 0.000 0.274 163 L C 0.616 177.110 176.870 -0.626 0.000 1.205 163 L CA 1.251 55.572 54.840 -0.864 0.000 0.907 163 L CB -1.038 40.656 42.059 -0.608 0.000 1.153 163 L HN 0.590 nan 8.230 nan 0.000 0.490 164 S N 1.592 116.797 115.700 -0.825 0.000 3.380 164 S HA -0.194 4.276 4.470 0.000 0.000 0.300 164 S C 0.578 175.184 174.600 0.009 0.000 1.255 164 S CA 1.112 59.215 58.200 -0.162 0.000 0.963 164 S CB -2.038 61.092 63.200 -0.116 0.000 1.106 164 S HN 0.781 nan 8.310 nan 0.000 0.629 165 S N 2.150 117.879 115.700 0.049 0.000 2.654 165 S HA 0.625 5.095 4.470 0.000 0.000 0.283 165 S C -2.332 172.378 174.600 0.183 0.000 1.180 165 S CA -1.344 56.921 58.200 0.109 0.000 1.021 165 S CB 0.967 64.225 63.200 0.098 0.000 1.018 165 S HN 0.086 nan 8.310 nan 0.000 0.532 166 P HA 0.223 nan 4.420 nan 0.000 0.274 166 P C -2.637 174.249 177.300 -0.690 0.000 1.231 166 P CA -1.578 61.382 63.100 -0.235 0.000 0.790 166 P CB -0.356 31.235 31.700 -0.182 0.000 0.951 167 P HA -0.020 nan 4.420 nan 0.000 0.268 167 P C 0.092 176.997 177.300 -0.659 0.000 1.282 167 P CA 0.490 62.749 63.100 -1.402 0.000 0.880 167 P CB -0.107 30.380 31.700 -2.022 0.000 0.971 168 T N 0.792 115.078 114.554 -0.446 0.000 1.878 168 T HA 0.056 4.406 4.350 0.000 0.000 0.182 168 T C 0.919 175.386 174.700 -0.388 0.000 0.686 168 T CA -0.025 61.852 62.100 -0.373 0.000 1.483 168 T CB -0.800 67.896 68.868 -0.285 0.000 3.294 168 T HN 0.115 nan 8.240 nan 0.000 0.405 169 Y N 3.321 123.577 120.300 -0.074 0.000 3.540 169 Y HA -0.342 4.208 4.550 0.000 0.000 0.255 169 Y C 1.746 177.616 175.900 -0.050 0.000 1.241 169 Y CA 1.552 59.619 58.100 -0.056 0.000 1.734 169 Y CB -2.227 36.203 38.460 -0.050 0.000 1.046 169 Y HN 0.804 nan 8.280 nan 0.000 0.621 170 N N -1.925 116.796 118.700 0.035 0.000 2.220 170 N HA 0.094 4.834 4.740 0.000 0.000 0.195 170 N C -0.102 175.422 175.510 0.022 0.000 1.123 170 N CA 0.273 53.342 53.050 0.032 0.000 0.874 170 N CB 0.188 38.692 38.487 0.028 0.000 0.995 170 N HN 0.048 nan 8.380 nan 0.000 0.498 171 S N 1.509 117.203 115.700 -0.011 0.000 2.488 171 S HA 0.083 4.553 4.470 0.000 0.000 0.278 171 S C -0.098 174.493 174.600 -0.014 0.000 1.259 171 S CA -0.536 57.667 58.200 0.006 0.000 1.061 171 S CB 1.176 64.333 63.200 -0.072 0.000 0.910 171 S HN 0.289 nan 8.310 nan 0.000 0.491 172 R N 3.012 123.494 120.500 -0.030 0.000 2.368 172 R HA 0.416 4.756 4.340 0.000 0.000 0.302 172 R C -1.101 175.144 176.300 -0.093 0.000 1.002 172 R CA -0.425 55.636 56.100 -0.066 0.000 0.929 172 R CB 0.646 30.890 30.300 -0.093 0.000 1.073 172 R HN 0.429 nan 8.270 nan 0.000 0.464 173 V N 4.322 124.178 119.914 -0.095 0.000 2.465 173 V HA 0.077 4.197 4.120 0.000 0.000 0.279 173 V C 0.764 176.739 176.094 -0.197 0.000 1.045 173 V CA -0.087 62.137 62.300 -0.127 0.000 0.938 173 V CB 1.506 33.269 31.823 -0.100 0.000 0.986 173 V HN 0.884 nan 8.190 nan 0.000 0.467 174 E N 2.129 122.187 120.200 -0.237 0.000 2.099 174 E HA 0.164 4.514 4.350 0.000 0.000 0.191 174 E C 0.272 176.478 176.600 -0.657 0.000 0.962 174 E CA 0.997 57.197 56.400 -0.332 0.000 0.826 174 E CB 0.510 30.101 29.700 -0.182 0.000 0.788 174 E HN 0.963 nan 8.360 nan 0.000 0.461 175 c N -1.411 116.849 118.600 -0.567 0.000 3.224 175 c HA 0.517 5.087 4.570 0.000 0.000 0.348 175 c C -0.706 173.226 174.090 -0.263 0.000 1.242 175 c CA -1.601 54.296 56.329 -0.720 0.000 1.180 175 c CB -0.003 41.892 42.510 -1.025 0.000 1.458 175 c HN 0.049 nan 8.230 nan 0.000 0.485 176 I N 2.043 122.558 120.570 -0.092 0.000 2.783 176 I HA 0.859 5.029 4.170 0.000 0.000 0.312 176 I C 1.011 177.096 176.117 -0.053 0.000 0.988 176 I CA 1.594 62.871 61.300 -0.039 0.000 1.182 176 I CB 0.897 38.904 38.000 0.011 0.000 1.368 176 I HN 1.716 nan 8.210 nan 0.000 0.511 177 G N 3.629 112.398 108.800 -0.052 0.000 2.423 177 G HA2 -0.099 3.861 3.960 0.000 0.000 0.684 177 G HA3 -0.099 3.861 3.960 0.000 0.000 0.684 177 G C -0.542 174.319 174.900 -0.065 0.000 1.309 177 G CA -0.261 44.754 45.100 -0.143 0.000 0.950 177 G HN 0.792 nan 8.290 nan 0.000 0.587 178 W N -0.044 121.266 121.300 0.016 0.000 3.239 178 W HA 0.622 5.282 4.660 0.000 0.000 0.368 178 W C 0.231 176.778 176.519 0.046 0.000 1.154 178 W CA 0.168 57.529 57.345 0.026 0.000 1.860 178 W CB 0.003 29.471 29.460 0.014 0.000 1.094 178 W HN 1.199 nan 8.180 nan 0.000 0.643 179 S N 1.480 117.182 115.700 0.002 0.000 2.562 179 S HA 0.507 4.977 4.470 0.000 0.000 0.274 179 S C -0.565 174.021 174.600 -0.024 0.000 1.160 179 S CA 0.006 58.250 58.200 0.074 0.000 0.933 179 S CB 1.250 64.503 63.200 0.089 0.000 1.100 179 S HN 0.248 nan 8.310 nan 0.000 0.468 180 S N 2.480 118.206 115.700 0.044 0.000 2.911 180 S HA 0.936 5.406 4.470 0.000 0.000 0.319 180 S C -0.481 174.079 174.600 -0.066 0.000 1.154 180 S CA -0.358 57.856 58.200 0.022 0.000 0.857 180 S CB 1.620 64.902 63.200 0.136 0.000 1.279 180 S HN 1.335 nan 8.310 nan 0.000 0.593 181 T N -0.181 114.330 114.554 -0.072 0.000 3.401 181 T HA 0.534 4.884 4.350 0.000 0.000 0.405 181 T C -1.894 172.749 174.700 -0.095 0.000 1.688 181 T CA -0.165 61.772 62.100 -0.272 0.000 1.143 181 T CB 0.987 69.674 68.868 -0.301 0.000 1.526 181 T HN 1.140 nan 8.240 nan 0.000 0.472 182 S N 1.789 117.435 115.700 -0.090 0.000 2.541 182 S HA 0.894 5.364 4.470 0.000 0.000 0.271 182 S C -0.892 173.707 174.600 -0.002 0.000 1.133 182 S CA -0.187 58.020 58.200 0.012 0.000 0.876 182 S CB 0.638 63.884 63.200 0.076 0.000 1.105 182 S HN 1.457 nan 8.310 nan 0.000 0.470 183 c N 2.415 121.057 118.600 0.071 0.000 3.311 183 c HA 0.674 5.244 4.570 0.000 0.000 0.325 183 c C -1.131 173.109 174.090 0.249 0.000 1.352 183 c CA -0.932 55.489 56.329 0.153 0.000 1.308 183 c CB 0.989 43.579 42.510 0.134 0.000 1.619 183 c HN 0.988 nan 8.230 nan 0.000 0.469 184 H N 1.493 120.733 119.070 0.282 0.000 2.488 184 H HA 0.374 4.930 4.556 0.000 0.000 0.322 184 H C -0.247 175.342 175.328 0.436 0.000 1.078 184 H CA 0.306 56.538 56.048 0.305 0.000 1.260 184 H CB 1.787 31.658 29.762 0.183 0.000 1.425 184 H HN 0.915 nan 8.280 nan 0.000 0.471 185 D N 2.541 123.134 120.400 0.322 0.000 2.325 185 D HA 0.153 4.793 4.640 0.000 0.000 0.225 185 D C 1.465 178.159 176.300 0.658 0.000 1.096 185 D CA 0.507 54.788 54.000 0.468 0.000 0.844 185 D CB 0.432 41.466 40.800 0.390 0.000 0.925 185 D HN 0.870 nan 8.370 nan 0.000 0.513 186 G N 0.405 109.706 108.800 0.836 0.000 2.611 186 G HA2 -0.321 3.640 3.960 0.000 0.000 0.208 186 G HA3 -0.321 3.640 3.960 0.000 0.000 0.208 186 G C 1.217 176.415 174.900 0.496 0.000 1.201 186 G CA 0.158 45.732 45.100 0.790 0.000 0.739 186 G HN 0.273 nan 8.290 nan 0.000 0.528 187 K N 0.157 120.767 120.400 0.350 0.000 2.025 187 K HA 0.279 4.599 4.320 0.000 0.000 0.211 187 K C 1.411 178.043 176.600 0.053 0.000 1.029 187 K CA 1.510 57.878 56.287 0.135 0.000 0.948 187 K CB -0.568 31.949 32.500 0.028 0.000 0.768 187 K HN 0.478 nan 8.250 nan 0.000 0.446 188 T N -0.577 113.893 114.554 -0.140 0.000 2.633 188 T HA 0.383 4.733 4.350 0.000 0.000 0.262 188 T C -1.197 173.100 174.700 -0.672 0.000 0.920 188 T CA -0.754 61.093 62.100 -0.421 0.000 1.062 188 T CB 1.717 70.367 68.868 -0.364 0.000 1.390 188 T HN 0.115 nan 8.240 nan 0.000 0.549 189 R N 0.848 121.115 120.500 -0.389 0.000 2.778 189 R HA 0.651 4.991 4.340 0.000 0.000 0.277 189 R C -0.684 175.698 176.300 0.137 0.000 0.977 189 R CA -0.738 55.291 56.100 -0.118 0.000 0.950 189 R CB 1.673 31.984 30.300 0.018 0.000 1.165 189 R HN 0.717 nan 8.270 nan 0.000 0.474 190 M N 1.447 121.188 119.600 0.235 0.000 2.598 190 M HA 0.430 4.910 4.480 0.000 0.000 0.317 190 M C -1.324 175.062 176.300 0.142 0.000 1.201 190 M CA -0.266 55.191 55.300 0.261 0.000 0.971 190 M CB 2.057 34.759 32.600 0.170 0.000 1.657 190 M HN 0.576 nan 8.290 nan 0.000 0.470 191 S N 3.373 119.148 115.700 0.125 0.000 2.566 191 S HA 0.602 5.072 4.470 0.000 0.000 0.273 191 S C -1.223 173.419 174.600 0.069 0.000 1.157 191 S CA -0.692 57.553 58.200 0.076 0.000 0.938 191 S CB 1.434 64.659 63.200 0.041 0.000 1.087 191 S HN 0.662 nan 8.310 nan 0.000 0.474 192 I N 1.851 122.428 120.570 0.013 0.000 2.436 192 I HA 0.491 4.661 4.170 0.000 0.000 0.289 192 I C -0.773 175.345 176.117 0.001 0.000 1.010 192 I CA -0.483 60.824 61.300 0.013 0.000 1.098 192 I CB 1.585 39.543 38.000 -0.070 0.000 1.266 192 I HN 0.494 nan 8.210 nan 0.000 0.434 193 c N 6.810 125.427 118.600 0.029 0.000 2.456 193 c HA 0.667 5.237 4.570 0.000 0.000 0.325 193 c C 0.026 174.053 174.090 -0.104 0.000 1.217 193 c CA -0.495 55.807 56.329 -0.045 0.000 1.687 193 c CB 1.249 43.737 42.510 -0.037 0.000 2.270 193 c HN 0.559 nan 8.230 nan 0.000 0.499 194 I N 2.171 122.568 120.570 -0.288 0.000 2.603 194 I HA 0.656 4.826 4.170 0.000 0.000 0.300 194 I C 0.096 175.708 176.117 -0.842 0.000 1.017 194 I CA 0.184 61.191 61.300 -0.490 0.000 1.098 194 I CB 1.929 39.582 38.000 -0.577 0.000 1.279 194 I HN 0.601 nan 8.210 nan 0.000 0.437 195 S N 2.197 117.492 115.700 -0.675 0.000 2.671 195 S HA 0.938 5.409 4.470 0.000 0.000 0.277 195 S C -0.545 174.030 174.600 -0.041 0.000 1.165 195 S CA 0.200 58.129 58.200 -0.452 0.000 0.822 195 S CB 1.850 64.936 63.200 -0.190 0.000 1.150 195 S HN 1.292 nan 8.310 nan 0.000 0.479 196 G N 1.701 110.628 108.800 0.211 0.000 2.525 196 G HA2 0.032 3.992 3.960 0.000 0.000 0.685 196 G HA3 0.032 3.992 3.960 0.000 0.000 0.685 196 G C -3.434 171.643 174.900 0.295 0.000 1.290 196 G CA -0.628 44.586 45.100 0.190 0.000 0.915 196 G HN 0.695 nan 8.290 nan 0.000 0.548 197 P HA 0.232 nan 4.420 nan 0.000 0.271 197 P C 0.922 178.270 177.300 0.080 0.000 1.233 197 P CA -0.215 62.921 63.100 0.060 0.000 0.789 197 P CB 0.254 31.964 31.700 0.017 0.000 0.951 198 N N 0.821 119.517 118.700 -0.008 0.000 2.205 198 N HA -0.174 4.566 4.740 0.000 0.000 0.186 198 N C 0.844 176.360 175.510 0.010 0.000 1.015 198 N CA 0.920 53.962 53.050 -0.014 0.000 0.862 198 N CB -0.420 38.020 38.487 -0.079 0.000 0.986 198 N HN 0.554 nan 8.380 nan 0.000 0.429 199 N N -0.726 117.972 118.700 -0.002 0.000 2.238 199 N HA 0.057 4.797 4.740 0.000 0.000 0.222 199 N C -0.341 175.162 175.510 -0.012 0.000 1.133 199 N CA 0.134 53.176 53.050 -0.014 0.000 0.854 199 N CB 0.374 38.851 38.487 -0.017 0.000 1.041 199 N HN 0.003 nan 8.380 nan 0.000 0.510 200 N N 0.033 118.735 118.700 0.004 0.000 2.453 200 N HA 0.213 4.953 4.740 0.000 0.000 0.267 200 N C -0.964 174.550 175.510 0.006 0.000 1.482 200 N CA -0.169 52.878 53.050 -0.005 0.000 0.841 200 N CB 1.193 39.679 38.487 -0.003 0.000 1.408 200 N HN 0.341 nan 8.380 nan 0.000 0.490 201 A N 0.469 123.305 122.820 0.026 0.000 2.366 201 A HA 0.690 5.011 4.320 0.000 0.000 0.249 201 A C 0.103 177.641 177.584 -0.078 0.000 1.084 201 A CA 0.182 52.243 52.037 0.040 0.000 0.794 201 A CB 0.327 19.420 19.000 0.156 0.000 1.034 201 A HN 0.192 nan 8.150 nan 0.000 0.491 202 S N -0.350 115.277 115.700 -0.122 0.000 2.543 202 S HA 0.669 5.139 4.470 0.000 0.000 0.271 202 S C -0.539 173.962 174.600 -0.164 0.000 1.148 202 S CA -0.124 57.989 58.200 -0.145 0.000 0.914 202 S CB 1.482 64.628 63.200 -0.091 0.000 1.096 202 S HN 1.614 nan 8.310 nan 0.000 0.471 203 A N 1.591 124.316 122.820 -0.159 0.000 2.290 203 A HA 0.798 5.118 4.320 0.000 0.000 0.310 203 A C -0.302 177.256 177.584 -0.044 0.000 1.202 203 A CA -0.854 51.129 52.037 -0.090 0.000 0.837 203 A CB 0.854 19.819 19.000 -0.058 0.000 1.139 203 A HN 1.256 nan 8.150 nan 0.000 0.509 204 V N 4.441 124.368 119.914 0.021 0.000 2.448 204 V HA 0.600 4.720 4.120 0.000 0.000 0.295 204 V C -0.985 175.182 176.094 0.120 0.000 1.025 204 V CA -0.672 61.648 62.300 0.033 0.000 0.859 204 V CB 1.183 33.025 31.823 0.032 0.000 0.988 204 V HN 0.669 nan 8.190 nan 0.000 0.431 205 I N 7.870 128.445 120.570 0.009 0.000 2.301 205 I HA 0.366 4.536 4.170 0.000 0.000 0.292 205 I C -0.477 175.681 176.117 0.069 0.000 1.046 205 I CA 0.221 61.502 61.300 -0.031 0.000 1.282 205 I CB 0.731 38.553 38.000 -0.297 0.000 1.409 205 I HN 0.583 nan 8.210 nan 0.000 0.484 206 W N 6.782 128.056 121.300 -0.044 0.000 2.381 206 W HA 0.445 5.106 4.660 0.000 0.000 0.329 206 W C -0.548 176.020 176.519 0.083 0.000 1.157 206 W CA -0.302 57.051 57.345 0.014 0.000 1.240 206 W CB 0.619 30.083 29.460 0.008 0.000 1.199 206 W HN 0.296 nan 8.180 nan 0.000 0.579 207 Y N 3.225 123.625 120.300 0.167 0.000 2.298 207 Y HA 0.193 4.744 4.550 0.000 0.000 0.322 207 Y C 0.033 175.990 175.900 0.094 0.000 1.138 207 Y CA -1.863 56.292 58.100 0.092 0.000 1.127 207 Y CB 0.652 39.141 38.460 0.048 0.000 1.178 207 Y HN 0.689 nan 8.280 nan 0.000 0.428 208 N N 4.526 123.053 118.700 -0.289 0.000 2.771 208 N HA -0.213 4.527 4.740 0.000 0.000 0.249 208 N C -0.600 174.877 175.510 -0.056 0.000 1.069 208 N CA 1.165 54.036 53.050 -0.300 0.000 0.688 208 N CB -0.527 37.620 38.487 -0.567 0.000 0.928 208 N HN 0.908 nan 8.380 nan 0.000 0.551 209 R N -1.444 119.100 120.500 0.073 0.000 3.387 209 R HA -0.257 4.083 4.340 0.000 0.000 0.254 209 R C -0.583 175.920 176.300 0.338 0.000 1.006 209 R CA 1.493 57.732 56.100 0.232 0.000 0.677 209 R CB -1.300 29.057 30.300 0.094 0.000 1.063 209 R HN 0.574 nan 8.270 nan 0.000 0.453 210 R N 0.035 120.694 120.500 0.264 0.000 2.673 210 R HA 0.375 4.715 4.340 0.000 0.000 0.281 210 R C -2.476 173.715 176.300 -0.181 0.000 0.991 210 R CA -1.950 54.174 56.100 0.040 0.000 0.896 210 R CB 2.360 32.659 30.300 -0.002 0.000 1.201 210 R HN -0.105 nan 8.270 nan 0.000 0.457 211 P HA 0.061 nan 4.420 nan 0.000 0.280 211 P C 0.055 177.164 177.300 -0.318 0.000 1.244 211 P CA -0.124 62.505 63.100 -0.785 0.000 0.784 211 P CB 1.477 32.526 31.700 -1.085 0.000 0.913 212 V N 0.045 119.847 119.914 -0.186 0.000 3.305 212 V HA 0.283 4.403 4.120 0.000 0.000 0.247 212 V C 0.572 176.637 176.094 -0.049 0.000 1.426 212 V CA 0.534 62.794 62.300 -0.066 0.000 1.162 212 V CB 0.022 31.864 31.823 0.031 0.000 0.961 212 V HN 0.447 nan 8.190 nan 0.000 0.449 213 T N 1.053 115.572 114.554 -0.059 0.000 2.903 213 T HA 0.739 5.089 4.350 0.000 0.000 0.299 213 T C -1.334 173.338 174.700 -0.047 0.000 1.093 213 T CA -0.244 61.844 62.100 -0.019 0.000 1.002 213 T CB 2.883 71.786 68.868 0.059 0.000 1.127 213 T HN 0.406 nan 8.240 nan 0.000 0.488 214 E N 0.906 121.087 120.200 -0.031 0.000 2.256 214 E HA 0.731 5.081 4.350 0.000 0.000 0.267 214 E C -1.048 175.524 176.600 -0.047 0.000 0.892 214 E CA -0.555 55.815 56.400 -0.049 0.000 0.775 214 E CB 2.112 31.779 29.700 -0.055 0.000 1.207 214 E HN 0.420 nan 8.360 nan 0.000 0.420 215 I N 2.066 122.578 120.570 -0.096 0.000 2.478 215 I HA 0.297 4.467 4.170 0.000 0.000 0.287 215 I C -0.417 175.608 176.117 -0.154 0.000 1.042 215 I CA -0.778 60.441 61.300 -0.136 0.000 1.067 215 I CB 1.721 39.542 38.000 -0.299 0.000 1.233 215 I HN 0.405 nan 8.210 nan 0.000 0.431 216 N N 2.573 121.215 118.700 -0.097 0.000 2.347 216 N HA 0.180 4.920 4.740 0.000 0.000 0.253 216 N C -0.108 175.290 175.510 -0.188 0.000 1.274 216 N CA 0.112 53.095 53.050 -0.113 0.000 0.941 216 N CB 0.843 39.299 38.487 -0.053 0.000 1.200 216 N HN 0.538 nan 8.380 nan 0.000 0.514 217 T N 0.346 114.765 114.554 -0.224 0.000 2.901 217 T HA 0.160 4.510 4.350 0.000 0.000 0.301 217 T C 0.640 175.193 174.700 -0.245 0.000 1.012 217 T CA -0.133 61.727 62.100 -0.400 0.000 1.135 217 T CB 0.038 68.734 68.868 -0.287 0.000 0.936 217 T HN 0.588 nan 8.240 nan 0.000 0.539 218 W N 3.603 124.853 121.300 -0.083 0.000 3.290 218 W HA 0.617 5.277 4.660 0.000 0.000 0.287 218 W C 0.819 177.325 176.519 -0.023 0.000 1.288 218 W CA -0.148 57.160 57.345 -0.061 0.000 1.725 218 W CB -0.147 29.255 29.460 -0.098 0.000 1.103 218 W HN 0.696 nan 8.180 nan 0.000 0.670 219 A N 0.700 123.474 122.820 -0.077 0.000 2.631 219 A HA 0.280 4.600 4.320 0.000 0.000 0.258 219 A C 1.060 178.611 177.584 -0.054 0.000 1.027 219 A CA -0.594 51.452 52.037 0.015 0.000 1.015 219 A CB -0.279 18.794 19.000 0.122 0.000 1.206 219 A HN 0.130 nan 8.150 nan 0.000 0.556 220 R N -0.164 120.270 120.500 -0.110 0.000 3.301 220 R HA -0.230 4.110 4.340 0.000 0.000 0.249 220 R C -0.415 175.855 176.300 -0.050 0.000 0.964 220 R CA 1.324 57.379 56.100 -0.075 0.000 0.653 220 R CB -2.410 27.867 30.300 -0.038 0.000 1.043 220 R HN 0.693 nan 8.270 nan 0.000 0.454 221 N N 0.214 118.879 118.700 -0.058 0.000 2.701 221 N HA 0.242 4.983 4.740 0.000 0.000 0.258 221 N C -0.257 175.251 175.510 -0.003 0.000 1.262 221 N CA -0.565 52.470 53.050 -0.025 0.000 0.780 221 N CB 0.641 39.119 38.487 -0.015 0.000 1.380 221 N HN 0.304 nan 8.380 nan 0.000 0.548 222 I N 1.580 122.168 120.570 0.029 0.000 4.936 222 I HA -0.304 3.866 4.170 0.000 0.000 0.126 222 I C 0.002 176.249 176.117 0.216 0.000 1.225 222 I CA 0.313 61.692 61.300 0.131 0.000 2.654 222 I CB -0.891 37.105 38.000 -0.008 0.000 2.044 222 I HN 0.612 nan 8.210 nan 0.000 0.324 223 L N 6.215 127.533 121.223 0.159 0.000 2.601 223 L HA 0.129 4.469 4.340 0.000 0.000 0.277 223 L C 0.960 177.928 176.870 0.162 0.000 1.219 223 L CA 0.565 55.401 54.840 -0.006 0.000 0.915 223 L CB 0.032 41.963 42.059 -0.212 0.000 1.160 223 L HN 0.608 nan 8.230 nan 0.000 0.494 224 R N 2.700 123.317 120.500 0.195 0.000 2.698 224 R HA 0.627 4.967 4.340 0.000 0.000 0.275 224 R C -1.020 175.374 176.300 0.156 0.000 1.001 224 R CA -0.906 55.324 56.100 0.216 0.000 0.896 224 R CB 1.838 32.288 30.300 0.249 0.000 1.218 224 R HN 0.433 nan 8.270 nan 0.000 0.462 225 T N -0.420 114.132 114.554 -0.002 0.000 2.676 225 T HA 0.133 4.483 4.350 0.000 0.000 0.269 225 T C 0.884 175.488 174.700 -0.161 0.000 0.952 225 T CA -0.456 61.502 62.100 -0.236 0.000 1.040 225 T CB 1.670 70.188 68.868 -0.584 0.000 1.352 225 T HN 0.710 nan 8.240 nan 0.000 0.554 226 Q N 0.126 119.788 119.800 -0.231 0.000 2.217 226 Q HA -0.137 4.204 4.340 0.000 0.000 0.209 226 Q C -0.029 175.899 176.000 -0.119 0.000 0.988 226 Q CA 1.697 57.397 55.803 -0.171 0.000 0.878 226 Q CB -0.037 28.563 28.738 -0.229 0.000 0.909 226 Q HN 0.540 nan 8.270 nan 0.000 0.424 227 E N -0.275 119.855 120.200 -0.117 0.000 2.539 227 E HA -0.203 4.147 4.350 0.000 0.000 0.253 227 E C -0.586 175.892 176.600 -0.204 0.000 1.145 227 E CA 1.258 57.638 56.400 -0.033 0.000 0.738 227 E CB -2.250 27.583 29.700 0.222 0.000 1.308 227 E HN 0.486 nan 8.360 nan 0.000 0.409 228 S N -2.353 112.904 115.700 -0.738 0.000 2.655 228 S HA 0.336 4.806 4.470 0.000 0.000 0.266 228 S C -0.500 173.591 174.600 -0.848 0.000 1.149 228 S CA -1.020 56.735 58.200 -0.741 0.000 0.818 228 S CB 1.904 65.072 63.200 -0.053 0.000 1.130 228 S HN 0.141 nan 8.310 nan 0.000 0.476 229 E N 0.581 120.563 120.200 -0.363 0.000 2.417 229 E HA 0.291 4.641 4.350 0.000 0.000 0.261 229 E C 0.408 176.934 176.600 -0.123 0.000 1.000 229 E CA -0.496 55.806 56.400 -0.162 0.000 0.919 229 E CB 0.045 29.782 29.700 0.061 0.000 0.955 229 E HN 0.738 nan 8.360 nan 0.000 0.455 230 c N 2.229 120.766 118.600 -0.106 0.000 2.396 230 c HA 0.731 5.302 4.570 0.000 0.000 0.359 230 c C 0.242 174.336 174.090 0.006 0.000 1.307 230 c CA -0.961 55.331 56.329 -0.062 0.000 2.392 230 c CB 0.325 42.800 42.510 -0.058 0.000 2.245 230 c HN 0.476 nan 8.230 nan 0.000 0.615 231 V N 0.136 120.058 119.914 0.012 0.000 2.709 231 V HA 0.483 4.604 4.120 0.000 0.000 0.308 231 V C -0.224 175.904 176.094 0.056 0.000 1.062 231 V CA -0.199 62.120 62.300 0.032 0.000 0.901 231 V CB 1.498 33.316 31.823 -0.009 0.000 1.003 231 V HN 1.204 nan 8.190 nan 0.000 0.425 232 c N 3.178 121.831 118.600 0.089 0.000 2.391 232 c HA 0.756 5.327 4.570 0.000 0.000 0.339 232 c C -0.284 173.893 174.090 0.146 0.000 1.205 232 c CA -0.582 55.815 56.329 0.113 0.000 1.937 232 c CB 0.791 43.390 42.510 0.148 0.000 2.341 232 c HN 0.977 nan 8.230 nan 0.000 0.516 233 H N 1.709 120.785 119.070 0.010 0.000 2.782 233 H HA 0.347 4.903 4.556 0.000 0.000 0.347 233 H C 0.332 175.647 175.328 -0.022 0.000 1.038 233 H CA 0.106 56.158 56.048 0.007 0.000 1.255 233 H CB 0.598 30.366 29.762 0.010 0.000 1.623 233 H HN 0.651 nan 8.280 nan 0.000 0.525 234 N N 3.339 121.816 118.700 -0.371 0.000 2.696 234 N HA -0.219 4.521 4.740 0.000 0.000 0.249 234 N C 0.908 176.162 175.510 -0.426 0.000 1.090 234 N CA 2.209 55.068 53.050 -0.318 0.000 0.716 234 N CB -1.144 37.134 38.487 -0.348 0.000 1.020 234 N HN 1.231 nan 8.380 nan 0.000 0.548 235 G N -3.447 104.978 108.800 -0.625 0.000 2.213 235 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 235 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 235 G C -0.121 174.503 174.900 -0.461 0.000 0.992 235 G CA 0.121 44.511 45.100 -1.183 0.000 0.632 235 G HN 0.608 nan 8.290 nan 0.000 0.511 236 V N 1.443 121.243 119.914 -0.189 0.000 2.370 236 V HA 0.541 4.662 4.120 0.000 0.000 0.283 236 V C 0.207 176.347 176.094 0.076 0.000 1.023 236 V CA -0.322 61.973 62.300 -0.008 0.000 0.857 236 V CB 1.379 33.238 31.823 0.060 0.000 0.985 236 V HN 0.514 nan 8.190 nan 0.000 0.443 237 c N 7.178 125.844 118.600 0.110 0.000 2.316 237 c HA 0.480 5.050 4.570 0.000 0.000 0.324 237 c C -2.587 171.574 174.090 0.118 0.000 1.226 237 c CA -1.697 54.702 56.329 0.117 0.000 1.450 237 c CB 1.009 43.595 42.510 0.126 0.000 2.123 237 c HN 0.588 nan 8.230 nan 0.000 0.454 238 P HA 0.330 nan 4.420 nan 0.000 0.276 238 P C -0.605 176.649 177.300 -0.077 0.000 1.230 238 P CA 0.096 63.080 63.100 -0.193 0.000 0.776 238 P CB 0.762 32.298 31.700 -0.274 0.000 0.888 239 V N 4.549 124.434 119.914 -0.049 0.000 2.540 239 V HA 0.388 4.508 4.120 0.000 0.000 0.302 239 V C 0.156 176.200 176.094 -0.083 0.000 1.035 239 V CA -0.771 61.509 62.300 -0.033 0.000 0.873 239 V CB 2.189 34.123 31.823 0.185 0.000 0.992 239 V HN 0.379 nan 8.190 nan 0.000 0.428 240 V N 2.229 122.054 119.914 -0.148 0.000 2.547 240 V HA 0.775 4.895 4.120 0.000 0.000 0.299 240 V C -0.947 175.085 176.094 -0.103 0.000 1.040 240 V CA -0.433 61.837 62.300 -0.050 0.000 0.913 240 V CB 1.510 33.297 31.823 -0.060 0.000 0.992 240 V HN 0.552 nan 8.190 nan 0.000 0.449 241 F N 1.039 121.068 119.950 0.133 0.000 2.598 241 F HA 0.864 5.391 4.527 0.000 0.000 0.327 241 F C 0.451 176.399 175.800 0.247 0.000 1.057 241 F CA -0.450 57.673 58.000 0.204 0.000 0.957 241 F CB 2.791 42.023 39.000 0.388 0.000 1.278 241 F HN 0.647 nan 8.300 nan 0.000 0.484 242 T N 0.712 115.542 114.554 0.461 0.000 3.041 242 T HA 0.432 4.782 4.350 0.000 0.000 0.321 242 T C -2.147 172.719 174.700 0.277 0.000 1.184 242 T CA -0.781 61.532 62.100 0.355 0.000 1.050 242 T CB 2.004 70.976 68.868 0.173 0.000 1.159 242 T HN 0.565 nan 8.240 nan 0.000 0.469 243 D N 0.726 121.289 120.400 0.271 0.000 2.970 243 D HA 0.658 5.298 4.640 0.000 0.000 0.230 243 D C 0.010 176.377 176.300 0.111 0.000 1.276 243 D CA 0.454 54.460 54.000 0.010 0.000 0.910 243 D CB 1.291 41.770 40.800 -0.536 0.000 1.590 243 D HN 1.008 nan 8.370 nan 0.000 0.551 244 G N 1.350 110.188 108.800 0.064 0.000 2.331 244 G HA2 0.416 4.376 3.960 0.000 0.000 0.402 244 G HA3 0.416 4.376 3.960 0.000 0.000 0.402 244 G C -0.824 174.116 174.900 0.066 0.000 1.275 244 G CA -0.238 44.905 45.100 0.072 0.000 1.003 244 G HN 1.192 nan 8.290 nan 0.000 0.500 245 S N -0.903 114.809 115.700 0.021 0.000 2.654 245 S HA 0.750 5.220 4.470 0.000 0.000 0.283 245 S C 0.636 175.254 174.600 0.029 0.000 1.180 245 S CA 0.543 58.742 58.200 -0.001 0.000 1.021 245 S CB 1.977 65.131 63.200 -0.077 0.000 1.018 245 S HN 2.281 nan 8.310 nan 0.000 0.532 246 A N 1.209 124.067 122.820 0.062 0.000 3.258 246 A HA 0.556 4.876 4.320 0.000 0.000 0.275 246 A C 0.817 178.335 177.584 -0.111 0.000 1.452 246 A CA -0.323 51.780 52.037 0.109 0.000 1.120 246 A CB -0.975 18.168 19.000 0.238 0.000 1.107 246 A HN 0.906 nan 8.150 nan 0.000 0.651 247 T N -2.142 112.221 114.554 -0.318 0.000 3.421 247 T HA 0.248 4.598 4.350 0.000 0.000 0.277 247 T C 1.092 175.358 174.700 -0.723 0.000 0.867 247 T CA 0.655 62.572 62.100 -0.304 0.000 0.957 247 T CB -0.284 68.494 68.868 -0.150 0.000 1.225 247 T HN 0.588 nan 8.240 nan 0.000 0.544 248 G N 1.819 110.179 108.800 -0.734 0.000 2.532 248 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 248 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 248 G C -2.766 171.294 174.900 -1.400 0.000 1.349 248 G CA -1.253 43.280 45.100 -0.945 0.000 1.038 248 G HN 0.088 nan 8.290 nan 0.000 0.518 249 P HA 0.277 nan 4.420 nan 0.000 0.260 249 P C -0.332 176.873 177.300 -0.159 0.000 1.172 249 P CA 0.542 63.394 63.100 -0.413 0.000 0.760 249 P CB 0.810 32.385 31.700 -0.207 0.000 0.773 250 A N 3.323 126.180 122.820 0.061 0.000 2.435 250 A HA 0.510 4.830 4.320 0.000 0.000 0.296 250 A C -0.635 177.061 177.584 0.186 0.000 1.147 250 A CA -0.668 51.457 52.037 0.147 0.000 0.775 250 A CB 1.219 20.385 19.000 0.277 0.000 1.340 250 A HN 0.485 nan 8.150 nan 0.000 0.427 251 E N 1.299 121.643 120.200 0.240 0.000 2.167 251 E HA 0.311 4.661 4.350 0.000 0.000 0.247 251 E C -0.802 175.994 176.600 0.328 0.000 0.961 251 E CA -0.280 56.278 56.400 0.263 0.000 0.797 251 E CB 0.895 30.781 29.700 0.311 0.000 1.182 251 E HN 0.542 nan 8.360 nan 0.000 0.437 252 T N 2.316 117.002 114.554 0.220 0.000 2.913 252 T HA 0.270 4.620 4.350 0.000 0.000 0.297 252 T C 0.094 174.849 174.700 0.091 0.000 1.029 252 T CA -0.058 62.163 62.100 0.201 0.000 1.104 252 T CB 0.669 69.615 68.868 0.131 0.000 0.964 252 T HN 0.331 nan 8.240 nan 0.000 0.532 253 R N 2.323 122.869 120.500 0.076 0.000 2.508 253 R HA 0.365 4.705 4.340 0.000 0.000 0.283 253 R C -1.223 175.107 176.300 0.050 0.000 1.120 253 R CA -0.518 55.523 56.100 -0.098 0.000 0.958 253 R CB 0.756 30.658 30.300 -0.662 0.000 1.215 253 R HN 0.557 nan 8.270 nan 0.000 0.427 254 I N 5.514 126.049 120.570 -0.058 0.000 2.396 254 I HA 0.178 4.348 4.170 0.000 0.000 0.289 254 I C -0.495 175.494 176.117 -0.214 0.000 1.056 254 I CA -0.239 60.960 61.300 -0.169 0.000 1.365 254 I CB 0.345 38.065 38.000 -0.466 0.000 1.407 254 I HN 0.559 nan 8.210 nan 0.000 0.509 255 Y N 5.785 125.930 120.300 -0.260 0.000 2.457 255 Y HA 0.411 4.961 4.550 0.000 0.000 0.333 255 Y C -0.497 174.968 175.900 -0.725 0.000 1.119 255 Y CA -0.624 57.234 58.100 -0.403 0.000 1.143 255 Y CB 1.274 39.379 38.460 -0.592 0.000 1.230 255 Y HN 0.284 nan 8.280 nan 0.000 0.469 256 Y N 2.262 122.409 120.300 -0.255 0.000 2.388 256 Y HA 0.432 4.982 4.550 0.000 0.000 0.328 256 Y C -1.003 174.770 175.900 -0.211 0.000 0.963 256 Y CA -1.168 56.835 58.100 -0.161 0.000 1.240 256 Y CB 0.338 38.747 38.460 -0.084 0.000 1.118 256 Y HN 0.350 nan 8.280 nan 0.000 0.484 257 F N 2.140 122.182 119.950 0.154 0.000 2.380 257 F HA 0.622 5.149 4.527 0.000 0.000 0.321 257 F C 0.210 176.015 175.800 0.008 0.000 1.103 257 F CA -1.028 57.025 58.000 0.088 0.000 1.067 257 F CB 1.316 40.344 39.000 0.047 0.000 1.265 257 F HN 0.195 nan 8.300 nan 0.000 0.517 258 K N 0.523 121.001 120.400 0.130 0.000 2.501 258 K HA 0.203 4.523 4.320 0.000 0.000 0.252 258 K C -0.485 176.040 176.600 -0.126 0.000 0.934 258 K CA -0.467 55.789 56.287 -0.052 0.000 0.797 258 K CB 1.262 33.721 32.500 -0.070 0.000 1.270 258 K HN 0.702 nan 8.250 nan 0.000 0.431 259 E N 1.826 121.832 120.200 -0.323 0.000 2.551 259 E HA -0.326 4.024 4.350 0.000 0.000 0.251 259 E C 0.547 176.793 176.600 -0.590 0.000 1.210 259 E CA 1.344 57.389 56.400 -0.591 0.000 0.725 259 E CB -1.336 28.331 29.700 -0.055 0.000 1.290 259 E HN 1.141 nan 8.360 nan 0.000 0.413 260 G N -0.094 108.440 108.800 -0.443 0.000 2.308 260 G HA2 -0.324 3.636 3.960 0.000 0.000 0.221 260 G HA3 -0.324 3.636 3.960 0.000 0.000 0.221 260 G C 0.329 175.255 174.900 0.043 0.000 1.032 260 G CA 0.407 45.404 45.100 -0.173 0.000 0.623 260 G HN 0.248 nan 8.290 nan 0.000 0.506 261 K N 0.905 121.368 120.400 0.104 0.000 2.126 261 K HA 0.575 4.896 4.320 0.000 0.000 0.257 261 K C 0.390 177.175 176.600 0.309 0.000 1.007 261 K CA -0.742 55.652 56.287 0.179 0.000 0.928 261 K CB 0.406 32.973 32.500 0.111 0.000 1.013 261 K HN 0.243 nan 8.250 nan 0.000 0.473 262 I N 5.514 126.257 120.570 0.288 0.000 2.494 262 I HA -0.089 4.081 4.170 0.000 0.000 0.289 262 I C 1.469 177.674 176.117 0.147 0.000 1.106 262 I CA 0.122 61.565 61.300 0.239 0.000 1.369 262 I CB 0.436 38.601 38.000 0.275 0.000 1.410 262 I HN 0.655 nan 8.210 nan 0.000 0.523 263 L N 6.796 128.085 121.223 0.110 0.000 2.049 263 L HA 0.071 4.411 4.340 0.000 0.000 0.203 263 L C 1.047 177.943 176.870 0.044 0.000 1.074 263 L CA 1.365 56.245 54.840 0.067 0.000 0.749 263 L CB 0.132 42.228 42.059 0.062 0.000 0.907 263 L HN 0.609 nan 8.230 nan 0.000 0.439 264 K N -1.644 118.801 120.400 0.075 0.000 2.614 264 K HA 0.221 4.541 4.320 0.000 0.000 0.293 264 K C -2.156 174.527 176.600 0.138 0.000 1.045 264 K CA -0.775 55.529 56.287 0.028 0.000 0.880 264 K CB 1.645 34.086 32.500 -0.098 0.000 1.552 264 K HN 0.181 nan 8.250 nan 0.000 0.404 265 W N 0.712 121.901 121.300 -0.185 0.000 3.059 265 W HA 0.572 5.232 4.660 0.000 0.000 0.329 265 W C -1.807 174.568 176.519 -0.239 0.000 1.246 265 W CA -0.577 56.538 57.345 -0.384 0.000 1.190 265 W CB 1.049 29.871 29.460 -1.063 0.000 1.423 265 W HN 0.606 nan 8.180 nan 0.000 0.571 266 E N 1.380 121.728 120.200 0.248 0.000 2.343 266 E HA 0.409 4.759 4.350 0.000 0.000 0.278 266 E C -2.651 174.132 176.600 0.304 0.000 0.910 266 E CA -1.933 54.549 56.400 0.137 0.000 0.757 266 E CB 3.690 33.550 29.700 0.265 0.000 1.218 266 E HN -0.087 nan 8.360 nan 0.000 0.435 267 P HA 0.098 nan 4.420 nan 0.000 0.274 267 P C -0.806 176.616 177.300 0.203 0.000 1.237 267 P CA -0.657 62.563 63.100 0.202 0.000 0.793 267 P CB 0.560 32.345 31.700 0.142 0.000 0.977 268 L N 1.791 123.117 121.223 0.171 0.000 2.433 268 L HA 0.401 4.741 4.340 0.000 0.000 0.275 268 L C -0.149 176.805 176.870 0.140 0.000 1.128 268 L CA 0.241 55.215 54.840 0.222 0.000 0.875 268 L CB -0.762 41.392 42.059 0.159 0.000 1.171 268 L HN 0.362 nan 8.230 nan 0.000 0.463 269 A N 4.128 127.008 122.820 0.099 0.000 2.304 269 A HA 0.886 5.206 4.320 0.000 0.000 0.323 269 A C 0.329 177.863 177.584 -0.084 0.000 1.195 269 A CA 0.311 52.292 52.037 -0.094 0.000 0.826 269 A CB 0.749 19.548 19.000 -0.336 0.000 1.184 269 A HN 1.296 nan 8.150 nan 0.000 0.496 270 G N 0.406 109.180 108.800 -0.043 0.000 2.331 270 G HA2 0.204 4.164 3.960 0.000 0.000 0.479 270 G HA3 0.204 4.164 3.960 0.000 0.000 0.479 270 G C 0.486 175.396 174.900 0.016 0.000 1.262 270 G CA 0.536 45.620 45.100 -0.025 0.000 1.029 270 G HN 1.683 nan 8.290 nan 0.000 0.487 271 T N -0.997 113.572 114.554 0.025 0.000 3.088 271 T HA 0.551 4.901 4.350 0.000 0.000 0.259 271 T C 1.361 176.133 174.700 0.120 0.000 1.122 271 T CA 1.733 63.879 62.100 0.077 0.000 1.095 271 T CB 0.016 68.947 68.868 0.105 0.000 0.930 271 T HN 2.070 nan 8.240 nan 0.000 0.508 272 A N 1.766 124.586 122.820 -0.000 0.000 2.440 272 A HA 0.391 4.711 4.320 0.000 0.000 0.251 272 A C 1.483 179.176 177.584 0.181 0.000 1.089 272 A CA -0.582 51.445 52.037 -0.018 0.000 0.779 272 A CB 0.464 19.325 19.000 -0.233 0.000 1.022 272 A HN 0.089 nan 8.150 nan 0.000 0.492 273 K N 0.465 121.052 120.400 0.312 0.000 2.057 273 K HA -0.051 4.269 4.320 0.000 0.000 0.206 273 K C 0.643 177.595 176.600 0.587 0.000 1.050 273 K CA 1.437 57.957 56.287 0.388 0.000 0.935 273 K CB -0.110 32.512 32.500 0.202 0.000 0.715 273 K HN 0.894 nan 8.250 nan 0.000 0.439 274 H N -1.388 117.901 119.070 0.366 0.000 3.079 274 H HA 0.266 4.822 4.556 0.000 0.000 0.356 274 H C -1.560 173.886 175.328 0.196 0.000 1.221 274 H CA -0.629 55.609 56.048 0.317 0.000 1.185 274 H CB 1.473 31.520 29.762 0.475 0.000 1.882 274 H HN -0.197 nan 8.280 nan 0.000 0.543 275 I N 3.282 123.744 120.570 -0.180 0.000 2.499 275 I HA 0.234 4.404 4.170 0.000 0.000 0.288 275 I C -0.581 175.373 176.117 -0.273 0.000 1.048 275 I CA -0.277 60.931 61.300 -0.153 0.000 1.062 275 I CB 1.895 39.871 38.000 -0.040 0.000 1.238 275 I HN 0.682 nan 8.210 nan 0.000 0.426 276 E N 4.324 124.404 120.200 -0.200 0.000 2.293 276 E HA 0.299 4.649 4.350 0.000 0.000 0.270 276 E C -0.532 176.034 176.600 -0.058 0.000 0.879 276 E CA -0.484 55.836 56.400 -0.134 0.000 0.756 276 E CB 1.665 31.285 29.700 -0.134 0.000 1.208 276 E HN 0.535 nan 8.360 nan 0.000 0.428 277 E N 1.852 122.037 120.200 -0.026 0.000 2.210 277 E HA -0.246 4.104 4.350 0.000 0.000 0.201 277 E C -1.138 175.432 176.600 -0.049 0.000 1.339 277 E CA -0.044 56.342 56.400 -0.023 0.000 0.699 277 E CB -1.220 28.477 29.700 -0.005 0.000 1.126 277 E HN 0.493 nan 8.360 nan 0.000 0.355 278 c N 1.215 119.779 118.600 -0.059 0.000 2.580 278 c HA 0.558 5.128 4.570 0.000 0.000 0.371 278 c C 0.947 175.011 174.090 -0.044 0.000 1.308 278 c CA 0.044 56.339 56.329 -0.056 0.000 2.428 278 c CB 0.910 43.379 42.510 -0.068 0.000 2.529 278 c HN 0.646 nan 8.230 nan 0.000 0.657 279 S N 0.095 115.787 115.700 -0.014 0.000 2.566 279 S HA 0.834 5.305 4.470 0.000 0.000 0.298 279 S C -0.831 173.781 174.600 0.020 0.000 1.083 279 S CA -0.587 57.621 58.200 0.014 0.000 0.978 279 S CB 0.999 64.236 63.200 0.061 0.000 1.073 279 S HN 0.845 nan 8.310 nan 0.000 0.491 280 c N 0.913 119.530 118.600 0.029 0.000 3.235 280 c HA 1.002 5.572 4.570 0.000 0.000 0.351 280 c C -1.232 172.936 174.090 0.130 0.000 1.520 280 c CA -0.767 55.574 56.329 0.021 0.000 1.474 280 c CB 0.990 43.471 42.510 -0.049 0.000 2.019 280 c HN 1.114 nan 8.230 nan 0.000 0.446 281 Y N -1.541 118.727 120.300 -0.053 0.000 2.750 281 Y HA 0.748 5.298 4.550 0.000 0.000 0.335 281 Y C -0.550 175.329 175.900 -0.035 0.000 1.252 281 Y CA -0.667 57.418 58.100 -0.025 0.000 1.064 281 Y CB 0.816 39.302 38.460 0.043 0.000 1.321 281 Y HN 0.971 nan 8.280 nan 0.000 0.451 282 G N 0.398 109.260 108.800 0.103 0.000 2.682 282 G HA2 0.654 4.614 3.960 0.000 0.000 0.300 282 G HA3 0.654 4.614 3.960 0.000 0.000 0.300 282 G C -2.061 172.881 174.900 0.070 0.000 1.391 282 G CA -1.011 44.068 45.100 -0.035 0.000 0.990 282 G HN 0.939 nan 8.290 nan 0.000 0.501 283 E N -0.033 120.233 120.200 0.110 0.000 2.390 283 E HA 0.551 4.901 4.350 0.000 0.000 0.280 283 E C -0.320 176.350 176.600 0.117 0.000 0.992 283 E CA -1.332 55.219 56.400 0.252 0.000 0.790 283 E CB 1.406 31.292 29.700 0.310 0.000 1.248 283 E HN 0.536 nan 8.360 nan 0.000 0.447 284 R N 1.476 122.050 120.500 0.124 0.000 3.034 284 R HA -0.160 4.180 4.340 0.000 0.000 0.237 284 R C 0.273 176.551 176.300 -0.036 0.000 0.861 284 R CA 0.627 56.753 56.100 0.043 0.000 0.588 284 R CB -2.318 28.005 30.300 0.038 0.000 1.035 284 R HN 1.299 nan 8.270 nan 0.000 0.488 285 A N -0.912 121.831 122.820 -0.128 0.000 2.826 285 A HA -0.285 4.035 4.320 0.000 0.000 0.274 285 A C 0.162 177.581 177.584 -0.275 0.000 1.443 285 A CA 1.818 53.633 52.037 -0.370 0.000 0.833 285 A CB -0.878 17.972 19.000 -0.250 0.000 1.023 285 A HN 0.671 nan 8.150 nan 0.000 0.600 286 E N -1.104 118.992 120.200 -0.173 0.000 2.234 286 E HA 0.649 4.999 4.350 0.000 0.000 0.266 286 E C -0.731 175.778 176.600 -0.151 0.000 0.877 286 E CA -0.744 55.579 56.400 -0.128 0.000 0.758 286 E CB 1.472 31.119 29.700 -0.088 0.000 1.170 286 E HN 0.480 nan 8.360 nan 0.000 0.415 287 I N 2.556 123.040 120.570 -0.143 0.000 2.339 287 I HA 0.264 4.434 4.170 0.000 0.000 0.290 287 I C -0.151 175.819 176.117 -0.245 0.000 0.994 287 I CA -0.297 60.898 61.300 -0.175 0.000 1.191 287 I CB 1.745 39.686 38.000 -0.099 0.000 1.343 287 I HN 0.328 nan 8.210 nan 0.000 0.458 288 T N 4.516 118.796 114.554 -0.457 0.000 2.888 288 T HA 0.537 4.887 4.350 0.000 0.000 0.284 288 T C -0.705 173.773 174.700 -0.370 0.000 1.017 288 T CA -0.442 61.363 62.100 -0.491 0.000 1.022 288 T CB 1.467 69.832 68.868 -0.837 0.000 1.013 288 T HN 0.528 nan 8.240 nan 0.000 0.465 289 c N 2.061 120.546 118.600 -0.192 0.000 2.609 289 c HA 0.726 5.296 4.570 0.000 0.000 0.313 289 c C 0.131 174.187 174.090 -0.056 0.000 1.175 289 c CA -0.839 55.430 56.329 -0.100 0.000 1.434 289 c CB 1.625 44.075 42.510 -0.099 0.000 2.005 289 c HN 0.947 nan 8.230 nan 0.000 0.471 290 T N 1.716 116.259 114.554 -0.018 0.000 2.823 290 T HA 0.700 5.050 4.350 0.000 0.000 0.279 290 T C -0.134 174.548 174.700 -0.030 0.000 0.998 290 T CA -0.308 61.780 62.100 -0.020 0.000 0.994 290 T CB 0.958 69.820 68.868 -0.010 0.000 0.960 290 T HN 0.837 nan 8.240 nan 0.000 0.448 291 c N 1.187 119.763 118.600 -0.041 0.000 3.387 291 c HA 0.738 5.308 4.570 0.000 0.000 0.361 291 c C -0.267 173.807 174.090 -0.027 0.000 3.137 291 c CA -1.129 55.174 56.329 -0.044 0.000 1.405 291 c CB 1.424 43.898 42.510 -0.059 0.000 3.576 291 c HN 0.932 nan 8.230 nan 0.000 0.496 292 R N 1.102 121.591 120.500 -0.019 0.000 2.439 292 R HA 0.428 4.768 4.340 0.000 0.000 0.310 292 R C -1.747 174.605 176.300 0.088 0.000 0.955 292 R CA -0.029 56.085 56.100 0.023 0.000 0.853 292 R CB 0.818 31.118 30.300 0.000 0.000 1.171 292 R HN 0.783 nan 8.270 nan 0.000 0.449 293 D N 3.081 123.585 120.400 0.173 0.000 2.500 293 D HA 0.062 4.702 4.640 0.000 0.000 0.219 293 D C 0.422 176.935 176.300 0.355 0.000 1.137 293 D CA -0.084 54.099 54.000 0.305 0.000 0.946 293 D CB 0.603 41.618 40.800 0.359 0.000 1.022 293 D HN 0.656 nan 8.370 nan 0.000 0.518 294 N N 2.646 121.621 118.700 0.459 0.000 2.459 294 N HA -0.080 4.660 4.740 0.000 0.000 0.181 294 N C 1.058 176.767 175.510 0.331 0.000 1.046 294 N CA 0.515 53.784 53.050 0.365 0.000 0.904 294 N CB 0.127 38.836 38.487 0.370 0.000 0.964 294 N HN 0.469 nan 8.380 nan 0.000 0.444 295 W N 1.629 122.986 121.300 0.094 0.000 2.327 295 W HA -0.034 4.626 4.660 0.000 0.000 0.320 295 W C 0.850 177.361 176.519 -0.013 0.000 1.161 295 W CA 1.585 58.853 57.345 -0.129 0.000 1.232 295 W CB -0.838 28.474 29.460 -0.247 0.000 1.203 295 W HN 0.201 nan 8.180 nan 0.000 0.453 296 Q N 0.317 120.120 119.800 0.004 0.000 2.158 296 Q HA 0.471 4.811 4.340 0.000 0.000 0.306 296 Q C -0.197 175.721 176.000 -0.137 0.000 0.878 296 Q CA -0.018 55.651 55.803 -0.223 0.000 1.136 296 Q CB 0.412 28.738 28.738 -0.687 0.000 1.253 296 Q HN 0.187 nan 8.270 nan 0.000 0.441 297 G N -0.306 108.501 108.800 0.011 0.000 2.687 297 G HA2 0.428 4.388 3.960 0.000 0.000 0.301 297 G HA3 0.428 4.388 3.960 0.000 0.000 0.301 297 G C -0.312 174.637 174.900 0.081 0.000 1.416 297 G CA -0.562 44.553 45.100 0.025 0.000 1.005 297 G HN 0.069 nan 8.290 nan 0.000 0.509 298 S N 0.731 116.474 115.700 0.072 0.000 2.539 298 S HA 0.097 4.567 4.470 0.000 0.000 0.221 298 S C 0.980 175.648 174.600 0.113 0.000 0.987 298 S CA -0.394 57.868 58.200 0.104 0.000 0.929 298 S CB -0.035 63.245 63.200 0.133 0.000 0.832 298 S HN 0.814 nan 8.310 nan 0.000 0.492 299 N N 1.567 120.341 118.700 0.122 0.000 2.671 299 N HA 0.328 5.068 4.740 0.000 0.000 0.303 299 N C -0.672 174.983 175.510 0.241 0.000 1.277 299 N CA -0.800 52.330 53.050 0.133 0.000 0.933 299 N CB 0.617 39.166 38.487 0.103 0.000 1.190 299 N HN -0.109 nan 8.380 nan 0.000 0.600 300 R N 0.224 120.882 120.500 0.263 0.000 2.360 300 R HA 0.411 4.751 4.340 0.000 0.000 0.318 300 R C -2.445 173.900 176.300 0.074 0.000 0.950 300 R CA -1.584 54.620 56.100 0.173 0.000 0.837 300 R CB 1.926 32.260 30.300 0.056 0.000 1.165 300 R HN 0.564 nan 8.270 nan 0.000 0.458 301 P HA 0.006 nan 4.420 nan 0.000 0.271 301 P C -0.475 176.690 177.300 -0.225 0.000 1.216 301 P CA -0.037 62.745 63.100 -0.529 0.000 0.771 301 P CB 1.356 32.740 31.700 -0.526 0.000 0.864 302 V N 4.915 124.716 119.914 -0.189 0.000 2.588 302 V HA 0.547 4.667 4.120 0.000 0.000 0.304 302 V C -0.823 175.222 176.094 -0.082 0.000 1.042 302 V CA -1.072 61.171 62.300 -0.096 0.000 0.877 302 V CB 1.366 33.159 31.823 -0.049 0.000 0.996 302 V HN 0.326 nan 8.190 nan 0.000 0.425 303 I N 7.075 127.607 120.570 -0.064 0.000 2.406 303 I HA 0.605 4.775 4.170 0.000 0.000 0.290 303 I C 0.010 176.101 176.117 -0.042 0.000 0.999 303 I CA -0.660 60.623 61.300 -0.029 0.000 1.124 303 I CB 1.707 39.689 38.000 -0.031 0.000 1.289 303 I HN 0.571 nan 8.210 nan 0.000 0.441 304 R N 7.079 127.574 120.500 -0.008 0.000 2.445 304 R HA 0.735 5.075 4.340 0.000 0.000 0.308 304 R C -1.049 175.266 176.300 0.026 0.000 0.961 304 R CA -0.763 55.316 56.100 -0.034 0.000 0.862 304 R CB 2.207 32.487 30.300 -0.035 0.000 1.144 304 R HN 0.524 nan 8.270 nan 0.000 0.447 305 I N 1.412 121.983 120.570 0.001 0.000 2.509 305 I HA 0.164 4.335 4.170 0.000 0.000 0.293 305 I C -0.615 175.529 176.117 0.046 0.000 1.020 305 I CA -0.860 60.481 61.300 0.069 0.000 1.088 305 I CB 2.229 40.254 38.000 0.042 0.000 1.267 305 I HN 0.460 nan 8.210 nan 0.000 0.430 306 D N 8.507 128.956 120.400 0.081 0.000 2.396 306 D HA 0.235 4.875 4.640 0.000 0.000 0.225 306 D C -1.620 174.728 176.300 0.081 0.000 1.121 306 D CA -2.318 51.705 54.000 0.037 0.000 0.853 306 D CB 1.828 42.634 40.800 0.010 0.000 1.043 306 D HN 0.225 nan 8.370 nan 0.000 0.500 307 P HA -0.124 nan 4.420 nan 0.000 0.220 307 P C 1.372 178.734 177.300 0.102 0.000 1.148 307 P CA 0.402 63.593 63.100 0.152 0.000 0.803 307 P CB 0.782 32.570 31.700 0.147 0.000 0.782 308 V N 0.935 120.894 119.914 0.075 0.000 2.331 308 V HA -0.049 4.071 4.120 0.000 0.000 0.242 308 V C 2.816 178.885 176.094 -0.041 0.000 1.034 308 V CA 2.057 64.382 62.300 0.042 0.000 1.027 308 V CB -1.529 30.333 31.823 0.065 0.000 0.667 308 V HN 0.065 nan 8.190 nan 0.000 0.457 309 A N -1.035 121.753 122.820 -0.054 0.000 2.119 309 A HA 0.061 4.381 4.320 0.000 0.000 0.217 309 A C 1.249 178.716 177.584 -0.194 0.000 1.153 309 A CA 0.474 52.454 52.037 -0.096 0.000 0.692 309 A CB -0.551 18.410 19.000 -0.066 0.000 0.799 309 A HN 0.546 nan 8.150 nan 0.000 0.458 310 M N 0.148 119.585 119.600 -0.272 0.000 2.917 310 M HA -0.147 4.333 4.480 0.000 0.000 0.176 310 M C -0.110 175.901 176.300 -0.481 0.000 1.181 310 M CA 0.937 55.802 55.300 -0.724 0.000 0.723 310 M CB -2.256 29.790 32.600 -0.922 0.000 1.207 310 M HN 0.380 nan 8.290 nan 0.000 0.761 311 T N -0.157 114.344 114.554 -0.089 0.000 2.821 311 T HA 0.781 5.131 4.350 0.000 0.000 0.306 311 T C -1.498 173.345 174.700 0.239 0.000 1.313 311 T CA -0.598 61.545 62.100 0.071 0.000 1.012 311 T CB 1.689 70.533 68.868 -0.040 0.000 1.298 311 T HN 0.682 nan 8.240 nan 0.000 0.502 312 H N -0.548 118.545 119.070 0.039 0.000 3.068 312 H HA 0.576 5.132 4.556 0.000 0.000 0.342 312 H C -1.590 173.740 175.328 0.002 0.000 1.284 312 H CA -0.766 55.300 56.048 0.030 0.000 1.181 312 H CB 0.847 30.642 29.762 0.055 0.000 1.898 312 H HN 0.712 nan 8.280 nan 0.000 0.540 313 T N 0.342 114.894 114.554 -0.003 0.000 2.942 313 T HA 0.615 4.965 4.350 0.000 0.000 0.289 313 T C 0.105 174.828 174.700 0.039 0.000 1.044 313 T CA -0.749 61.319 62.100 -0.053 0.000 1.023 313 T CB 1.697 70.536 68.868 -0.047 0.000 1.123 313 T HN 0.792 nan 8.240 nan 0.000 0.512 314 S N 0.489 116.189 115.700 0.001 0.000 2.568 314 S HA 0.805 5.275 4.470 0.000 0.000 0.302 314 S C -0.723 173.841 174.600 -0.060 0.000 1.082 314 S CA -0.787 57.400 58.200 -0.023 0.000 1.009 314 S CB 1.864 65.056 63.200 -0.012 0.000 1.069 314 S HN 1.146 nan 8.310 nan 0.000 0.500 315 Q N 0.321 120.050 119.800 -0.117 0.000 2.813 315 Q HA 0.581 4.921 4.340 0.000 0.000 0.338 315 Q C -1.922 173.970 176.000 -0.180 0.000 0.785 315 Q CA -1.028 54.730 55.803 -0.075 0.000 0.834 315 Q CB 0.534 29.275 28.738 0.006 0.000 1.329 315 Q HN 0.669 nan 8.270 nan 0.000 0.511 316 Y N -0.180 120.129 120.300 0.016 0.000 2.621 316 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 316 Y C -0.106 175.798 175.900 0.006 0.000 1.074 316 Y CA -1.251 56.858 58.100 0.015 0.000 1.149 316 Y CB 1.460 39.932 38.460 0.020 0.000 1.302 316 Y HN 0.440 nan 8.280 nan 0.000 0.501 317 I N 1.355 122.033 120.570 0.181 0.000 2.471 317 I HA -0.027 4.143 4.170 0.000 0.000 0.286 317 I C 0.738 176.901 176.117 0.077 0.000 1.079 317 I CA -0.170 61.181 61.300 0.086 0.000 1.398 317 I CB 0.314 38.343 38.000 0.048 0.000 1.403 317 I HN 0.848 nan 8.210 nan 0.000 0.530 318 c N 3.237 121.862 118.600 0.042 0.000 2.446 318 c HA -0.092 4.478 4.570 0.000 0.000 0.277 318 c C 1.899 175.971 174.090 -0.029 0.000 1.275 318 c CA 0.321 56.659 56.329 0.015 0.000 1.727 318 c CB -0.465 42.051 42.510 0.010 0.000 2.010 318 c HN 0.883 nan 8.230 nan 0.000 0.486 319 S N 1.856 117.533 115.700 -0.040 0.000 2.593 319 S HA -0.016 4.454 4.470 0.000 0.000 0.300 319 S C -0.812 173.718 174.600 -0.117 0.000 1.267 319 S CA -0.592 57.564 58.200 -0.073 0.000 1.065 319 S CB 0.642 63.799 63.200 -0.072 0.000 0.807 319 S HN 0.397 nan 8.310 nan 0.000 0.499 320 P HA -0.034 nan 4.420 nan 0.000 0.228 320 P C 0.115 177.297 177.300 -0.197 0.000 1.151 320 P CA 0.447 63.413 63.100 -0.224 0.000 0.770 320 P CB -0.050 31.535 31.700 -0.192 0.000 0.786 321 V N 2.602 122.431 119.914 -0.141 0.000 2.381 321 V HA 0.032 4.152 4.120 0.000 0.000 0.257 321 V C 0.911 176.933 176.094 -0.120 0.000 1.057 321 V CA -0.098 62.128 62.300 -0.124 0.000 1.013 321 V CB -0.198 31.559 31.823 -0.111 0.000 1.069 321 V HN -0.012 nan 8.190 nan 0.000 0.484 322 L N 5.511 126.664 121.223 -0.117 0.000 2.360 322 L HA 0.245 4.585 4.340 0.000 0.000 0.276 322 L C 1.570 178.400 176.870 -0.067 0.000 1.121 322 L CA -0.032 54.758 54.840 -0.083 0.000 0.845 322 L CB 1.081 43.102 42.059 -0.064 0.000 1.143 322 L HN 0.780 nan 8.230 nan 0.000 0.452 323 T N -2.859 111.658 114.554 -0.062 0.000 3.037 323 T HA 0.008 4.358 4.350 0.000 0.000 0.251 323 T C 0.659 175.330 174.700 -0.048 0.000 1.079 323 T CA -0.354 61.694 62.100 -0.087 0.000 1.067 323 T CB 0.137 68.923 68.868 -0.137 0.000 0.948 323 T HN 0.486 nan 8.240 nan 0.000 0.496 324 D N 2.495 122.892 120.400 -0.005 0.000 2.352 324 D HA 0.131 4.771 4.640 0.000 0.000 0.238 324 D C -0.162 176.157 176.300 0.032 0.000 1.286 324 D CA 0.189 54.203 54.000 0.023 0.000 0.923 324 D CB 0.376 41.209 40.800 0.054 0.000 1.146 324 D HN 0.469 nan 8.370 nan 0.000 0.471 325 N N 0.597 119.327 118.700 0.051 0.000 2.600 325 N HA 0.138 4.878 4.740 0.000 0.000 0.272 325 N C -3.093 172.459 175.510 0.071 0.000 1.095 325 N CA -1.031 52.054 53.050 0.059 0.000 0.993 325 N CB 2.228 40.755 38.487 0.066 0.000 1.603 325 N HN 0.094 nan 8.380 nan 0.000 0.526 326 P HA 0.233 nan 4.420 nan 0.000 0.272 326 P C -0.903 176.429 177.300 0.054 0.000 1.230 326 P CA -0.142 62.992 63.100 0.058 0.000 0.788 326 P CB 1.324 33.056 31.700 0.053 0.000 0.949 327 R N 1.234 121.763 120.500 0.049 0.000 2.771 327 R HA 0.574 4.914 4.340 0.000 0.000 0.274 327 R C -2.506 173.827 176.300 0.055 0.000 0.987 327 R CA -1.942 54.189 56.100 0.052 0.000 0.908 327 R CB 1.648 31.970 30.300 0.037 0.000 1.213 327 R HN 0.300 nan 8.270 nan 0.000 0.468 328 P HA 0.224 nan 4.420 nan 0.000 0.279 328 P C -0.907 176.431 177.300 0.064 0.000 1.282 328 P CA -0.632 62.518 63.100 0.083 0.000 0.788 328 P CB 0.458 32.243 31.700 0.141 0.000 1.139 329 N N -0.102 118.629 118.700 0.051 0.000 2.297 329 N HA 0.050 4.790 4.740 0.000 0.000 0.232 329 N C -0.536 174.971 175.510 -0.006 0.000 1.311 329 N CA 0.397 53.459 53.050 0.019 0.000 0.897 329 N CB -0.301 38.196 38.487 0.016 0.000 1.137 329 N HN 0.288 nan 8.380 nan 0.000 0.449 330 D N 1.452 121.824 120.400 -0.047 0.000 2.295 330 D HA 0.192 4.832 4.640 0.000 0.000 0.248 330 D C -1.765 174.459 176.300 -0.126 0.000 1.154 330 D CA -0.955 52.977 54.000 -0.113 0.000 0.857 330 D CB 0.319 41.056 40.800 -0.106 0.000 1.117 330 D HN 0.347 nan 8.370 nan 0.000 0.468 331 P HA -0.061 nan 4.420 nan 0.000 0.272 331 P C 0.630 177.854 177.300 -0.128 0.000 1.243 331 P CA 0.000 63.002 63.100 -0.164 0.000 0.803 331 P CB 0.608 32.123 31.700 -0.310 0.000 0.974 332 T N -3.147 111.359 114.554 -0.081 0.000 3.065 332 T HA 0.218 4.568 4.350 0.000 0.000 0.252 332 T C 0.843 175.497 174.700 -0.076 0.000 1.099 332 T CA 0.035 62.093 62.100 -0.070 0.000 1.063 332 T CB -0.129 68.713 68.868 -0.044 0.000 0.948 332 T HN 0.363 nan 8.240 nan 0.000 0.506 336 K N -0.692 119.716 120.400 0.012 0.000 2.471 336 K HA 0.498 4.818 4.320 0.000 0.000 0.252 336 K C 0.201 176.803 176.600 0.003 0.000 0.938 336 K CA -0.730 55.568 56.287 0.019 0.000 0.796 336 K CB 1.489 34.006 32.500 0.029 0.000 1.161 336 K HN 0.436 nan 8.250 nan 0.000 0.425 337 c N 1.466 120.085 118.600 0.031 0.000 2.435 337 c HA -0.014 4.556 4.570 0.000 0.000 0.279 337 c C 1.295 175.477 174.090 0.155 0.000 1.321 337 c CA 0.413 56.792 56.329 0.083 0.000 1.752 337 c CB -0.861 41.684 42.510 0.059 0.000 1.959 337 c HN 0.842 nan 8.230 nan 0.000 0.500 338 N N -0.141 118.620 118.700 0.101 0.000 2.159 338 N HA 0.153 4.893 4.740 0.000 0.000 0.217 338 N C -0.855 174.733 175.510 0.130 0.000 1.223 338 N CA 0.343 53.485 53.050 0.152 0.000 0.896 338 N CB 0.421 38.958 38.487 0.082 0.000 1.064 338 N HN 0.542 nan 8.380 nan 0.000 0.518 339 D N -0.006 120.359 120.400 -0.059 0.000 2.661 339 D HA 0.299 4.939 4.640 0.000 0.000 0.228 339 D C -2.779 173.088 176.300 -0.721 0.000 1.183 339 D CA -1.415 52.447 54.000 -0.230 0.000 0.844 339 D CB 2.839 43.551 40.800 -0.147 0.000 1.555 339 D HN -0.224 nan 8.370 nan 0.000 0.453 340 P HA -0.092 nan 4.420 nan 0.000 0.256 340 P C -0.571 176.489 177.300 -0.400 0.000 1.173 340 P CA 0.315 62.985 63.100 -0.718 0.000 0.768 340 P CB -0.367 31.086 31.700 -0.412 0.000 0.758 341 Y N 7.887 127.964 120.300 -0.372 0.000 2.544 341 Y HA 0.189 4.739 4.550 0.000 0.000 0.330 341 Y C -1.993 173.809 175.900 -0.164 0.000 1.136 341 Y CA -1.652 56.321 58.100 -0.212 0.000 1.417 341 Y CB 0.268 38.639 38.460 -0.149 0.000 1.229 341 Y HN 0.364 nan 8.280 nan 0.000 0.532 342 P HA 0.555 nan 4.420 nan 0.000 0.285 342 P C -0.266 176.761 177.300 -0.455 0.000 1.280 342 P CA 0.170 62.969 63.100 -0.502 0.000 0.862 342 P CB 2.658 34.103 31.700 -0.425 0.000 1.153 343 G N 0.305 108.975 108.800 -0.217 0.000 4.332 343 G HA2 -0.118 3.842 3.960 0.000 0.000 0.198 343 G HA3 -0.118 3.842 3.960 0.000 0.000 0.198 343 G C -0.038 174.832 174.900 -0.049 0.000 1.460 343 G CA -0.278 44.755 45.100 -0.111 0.000 0.900 343 G HN 0.695 nan 8.290 nan 0.000 0.325 344 N N 1.747 120.433 118.700 -0.024 0.000 2.492 344 N HA 0.424 5.164 4.740 0.000 0.000 0.289 344 N C -1.124 174.388 175.510 0.004 0.000 1.133 344 N CA -0.256 52.797 53.050 0.005 0.000 0.961 344 N CB 1.145 39.651 38.487 0.032 0.000 1.186 344 N HN 0.566 nan 8.380 nan 0.000 0.493 345 N N 0.367 119.083 118.700 0.026 0.000 2.240 345 N HA 0.162 4.902 4.740 0.000 0.000 0.302 345 N C -1.254 174.301 175.510 0.076 0.000 1.106 345 N CA -0.493 52.586 53.050 0.049 0.000 0.778 345 N CB 0.331 38.844 38.487 0.044 0.000 1.431 345 N HN 0.526 nan 8.380 nan 0.000 0.479 346 N N 0.535 119.304 118.700 0.115 0.000 2.777 346 N HA -0.259 4.481 4.740 0.000 0.000 0.290 346 N C -1.166 174.402 175.510 0.097 0.000 1.040 346 N CA 0.876 53.995 53.050 0.115 0.000 0.819 346 N CB -0.908 37.631 38.487 0.086 0.000 0.952 346 N HN 0.698 nan 8.380 nan 0.000 0.584 347 N N -0.693 118.073 118.700 0.111 0.000 3.049 347 N HA 0.655 5.395 4.740 0.000 0.000 0.244 347 N C -0.664 174.913 175.510 0.111 0.000 1.203 347 N CA 0.180 53.290 53.050 0.100 0.000 0.945 347 N CB 1.782 40.315 38.487 0.078 0.000 1.616 347 N HN 0.420 nan 8.380 nan 0.000 0.505 348 G N -0.491 108.373 108.800 0.107 0.000 2.650 348 G HA2 0.662 4.622 3.960 0.000 0.000 0.310 348 G HA3 0.662 4.622 3.960 0.000 0.000 0.310 348 G C -1.816 173.132 174.900 0.079 0.000 1.270 348 G CA -0.142 45.013 45.100 0.092 0.000 0.810 348 G HN 0.722 nan 8.290 nan 0.000 0.493 349 V N -0.302 119.627 119.914 0.025 0.000 2.966 349 V HA 0.588 4.708 4.120 0.000 0.000 0.288 349 V C -0.859 175.097 176.094 -0.231 0.000 1.380 349 V CA -0.914 61.361 62.300 -0.041 0.000 0.966 349 V CB 1.914 33.775 31.823 0.063 0.000 1.115 349 V HN 0.979 nan 8.190 nan 0.000 0.436 350 K N 3.668 123.658 120.400 -0.684 0.000 2.451 350 K HA 0.593 4.913 4.320 0.000 0.000 0.280 350 K C 0.008 176.472 176.600 -0.225 0.000 1.020 350 K CA 0.877 56.837 56.287 -0.544 0.000 1.008 350 K CB 0.749 32.692 32.500 -0.928 0.000 0.917 350 K HN 1.106 nan 8.250 nan 0.000 0.478 351 G N 2.793 111.544 108.800 -0.082 0.000 2.682 351 G HA2 0.582 4.542 3.960 0.000 0.000 0.290 351 G HA3 0.582 4.542 3.960 0.000 0.000 0.290 351 G C -1.553 173.388 174.900 0.068 0.000 1.425 351 G CA -0.932 44.186 45.100 0.029 0.000 0.807 351 G HN 0.598 nan 8.290 nan 0.000 0.482 352 F N -0.604 119.302 119.950 -0.072 0.000 2.740 352 F HA 0.918 5.445 4.527 0.000 0.000 0.357 352 F C -0.121 175.624 175.800 -0.093 0.000 1.141 352 F CA -1.259 56.680 58.000 -0.103 0.000 1.044 352 F CB 1.863 40.778 39.000 -0.143 0.000 1.430 352 F HN 1.019 nan 8.300 nan 0.000 0.518 353 S N -0.811 114.690 115.700 -0.331 0.000 2.580 353 S HA 0.471 4.941 4.470 0.000 0.000 0.281 353 S C -2.262 172.244 174.600 -0.157 0.000 1.129 353 S CA -0.840 57.178 58.200 -0.303 0.000 0.862 353 S CB 0.465 63.570 63.200 -0.158 0.000 1.090 353 S HN 0.729 nan 8.310 nan 0.000 0.451 354 Y N 1.670 122.023 120.300 0.087 0.000 2.353 354 Y HA 0.503 5.053 4.550 0.000 0.000 0.340 354 Y C -0.017 175.961 175.900 0.130 0.000 0.972 354 Y CA -0.772 57.303 58.100 -0.041 0.000 1.157 354 Y CB 1.314 39.732 38.460 -0.069 0.000 1.157 354 Y HN 0.595 nan 8.280 nan 0.000 0.495 355 L N 4.347 125.794 121.223 0.373 0.000 2.352 355 L HA 0.277 4.617 4.340 0.000 0.000 0.272 355 L C -0.142 176.893 176.870 0.275 0.000 1.109 355 L CA 0.010 55.017 54.840 0.279 0.000 0.952 355 L CB 0.293 42.481 42.059 0.215 0.000 1.314 355 L HN 0.603 nan 8.230 nan 0.000 0.427 356 D N 1.955 122.486 120.400 0.218 0.000 2.804 356 D HA 0.382 5.022 4.640 0.000 0.000 0.308 356 D C 0.834 177.201 176.300 0.112 0.000 1.371 356 D CA 0.597 54.703 54.000 0.177 0.000 0.823 356 D CB 0.627 41.542 40.800 0.193 0.000 1.126 356 D HN 0.584 nan 8.370 nan 0.000 0.467 357 G N -0.105 108.748 108.800 0.088 0.000 2.509 357 G HA2 -0.345 3.615 3.960 0.000 0.000 0.259 357 G HA3 -0.345 3.615 3.960 0.000 0.000 0.259 357 G C 1.283 176.206 174.900 0.039 0.000 1.169 357 G CA 0.193 45.325 45.100 0.054 0.000 0.953 357 G HN 0.787 nan 8.290 nan 0.000 0.563 358 V N 1.042 120.973 119.914 0.028 0.000 2.527 358 V HA -0.118 4.002 4.120 0.000 0.000 0.255 358 V C 1.283 177.391 176.094 0.023 0.000 1.081 358 V CA 3.211 65.520 62.300 0.015 0.000 1.092 358 V CB -0.611 31.223 31.823 0.019 0.000 0.673 358 V HN 1.152 nan 8.190 nan 0.000 0.470 359 N N 0.566 119.303 118.700 0.061 0.000 3.194 359 N HA 0.274 5.014 4.740 0.000 0.000 0.271 359 N C -0.796 174.819 175.510 0.174 0.000 1.308 359 N CA -0.021 53.099 53.050 0.116 0.000 1.042 359 N CB 0.390 38.937 38.487 0.101 0.000 1.310 359 N HN 0.447 nan 8.380 nan 0.000 0.502 360 T N 1.030 115.661 114.554 0.128 0.000 2.863 360 T HA 0.482 4.832 4.350 0.000 0.000 0.285 360 T C -1.324 173.459 174.700 0.139 0.000 1.009 360 T CA -0.250 61.949 62.100 0.166 0.000 0.989 360 T CB 0.835 69.742 68.868 0.065 0.000 1.004 360 T HN 0.254 nan 8.240 nan 0.000 0.455 361 W N 2.490 123.873 121.300 0.138 0.000 3.097 361 W HA 0.627 5.287 4.660 0.000 0.000 0.335 361 W C -1.321 175.229 176.519 0.051 0.000 1.114 361 W CA -0.736 56.708 57.345 0.166 0.000 1.231 361 W CB 1.280 30.981 29.460 0.402 0.000 1.388 361 W HN 0.319 nan 8.180 nan 0.000 0.485 362 L N 3.674 124.962 121.223 0.108 0.000 2.325 362 L HA 0.781 5.121 4.340 0.000 0.000 0.281 362 L C 0.627 177.338 176.870 -0.266 0.000 1.004 362 L CA -0.849 53.904 54.840 -0.146 0.000 0.823 362 L CB 1.193 43.168 42.059 -0.140 0.000 1.236 362 L HN 0.572 nan 8.230 nan 0.000 0.415 363 G N 2.796 111.237 108.800 -0.598 0.000 2.389 363 G HA2 0.795 4.755 3.960 0.000 0.000 0.328 363 G HA3 0.795 4.755 3.960 0.000 0.000 0.328 363 G C -0.781 173.770 174.900 -0.582 0.000 1.133 363 G CA -0.467 44.233 45.100 -0.666 0.000 0.891 363 G HN 0.754 nan 8.290 nan 0.000 0.485 364 R N -0.770 119.285 120.500 -0.742 0.000 2.664 364 R HA 0.579 4.919 4.340 0.000 0.000 0.266 364 R C -0.187 175.800 176.300 -0.522 0.000 1.046 364 R CA -0.805 55.009 56.100 -0.478 0.000 0.885 364 R CB 0.165 30.306 30.300 -0.264 0.000 1.254 364 R HN 0.621 nan 8.270 nan 0.000 0.465 365 T N -0.455 114.002 114.554 -0.162 0.000 2.903 365 T HA 0.201 4.551 4.350 0.000 0.000 0.314 365 T C 1.361 176.043 174.700 -0.030 0.000 1.078 365 T CA -0.514 61.587 62.100 0.002 0.000 1.114 365 T CB 0.388 69.322 68.868 0.111 0.000 0.987 365 T HN 0.583 nan 8.240 nan 0.000 0.548 366 I N 0.685 121.268 120.570 0.021 0.000 2.617 366 I HA -0.023 4.147 4.170 0.000 0.000 0.256 366 I C 1.839 177.971 176.117 0.025 0.000 1.167 366 I CA 0.459 61.765 61.300 0.011 0.000 1.469 366 I CB -0.224 37.796 38.000 0.033 0.000 1.098 366 I HN 0.673 nan 8.210 nan 0.000 0.436 367 S N 0.721 116.455 115.700 0.056 0.000 2.545 367 S HA 0.203 4.674 4.470 0.000 0.000 0.275 367 S C 1.240 175.871 174.600 0.051 0.000 1.299 367 S CA -0.503 57.733 58.200 0.061 0.000 1.048 367 S CB 1.135 64.394 63.200 0.099 0.000 0.938 367 S HN 0.147 nan 8.310 nan 0.000 0.496 368 R N 2.780 123.304 120.500 0.040 0.000 2.075 368 R HA -0.037 4.303 4.340 0.000 0.000 0.232 368 R C 2.098 178.426 176.300 0.046 0.000 1.126 368 R CA 1.609 57.730 56.100 0.034 0.000 0.963 368 R CB -0.366 29.950 30.300 0.026 0.000 0.858 368 R HN 0.767 nan 8.270 nan 0.000 0.435 369 A N -0.227 122.626 122.820 0.056 0.000 1.942 369 A HA 0.108 4.428 4.320 0.000 0.000 0.209 369 A C 0.733 178.364 177.584 0.078 0.000 1.214 369 A CA 0.626 52.699 52.037 0.060 0.000 0.686 369 A CB 0.312 19.346 19.000 0.056 0.000 0.871 369 A HN 0.332 nan 8.150 nan 0.000 0.460 370 S N -1.546 114.217 115.700 0.105 0.000 2.685 370 S HA 0.558 5.028 4.470 0.000 0.000 0.282 370 S C -0.620 174.084 174.600 0.173 0.000 1.159 370 S CA -0.884 57.396 58.200 0.134 0.000 0.833 370 S CB 0.912 64.216 63.200 0.172 0.000 1.151 370 S HN 0.254 nan 8.310 nan 0.000 0.485 371 R N 1.282 121.890 120.500 0.179 0.000 3.688 371 R HA 0.343 4.683 4.340 0.000 0.000 0.194 371 R C -0.641 175.870 176.300 0.352 0.000 1.677 371 R CA 0.052 56.280 56.100 0.213 0.000 1.351 371 R CB -0.527 29.853 30.300 0.133 0.000 1.338 371 R HN 0.466 nan 8.270 nan 0.000 0.731 372 S N 0.476 116.367 115.700 0.318 0.000 2.500 372 S HA 0.655 5.125 4.470 0.000 0.000 0.301 372 S C 0.118 174.847 174.600 0.216 0.000 1.092 372 S CA -0.437 57.945 58.200 0.304 0.000 1.030 372 S CB 2.133 65.444 63.200 0.185 0.000 1.031 372 S HN 0.790 nan 8.310 nan 0.000 0.483 373 G N 1.241 110.171 108.800 0.217 0.000 2.825 373 G HA2 -0.145 3.815 3.960 0.000 0.000 0.684 373 G HA3 -0.145 3.815 3.960 0.000 0.000 0.684 373 G C -1.377 173.707 174.900 0.306 0.000 1.528 373 G CA -0.567 44.658 45.100 0.208 0.000 0.963 373 G HN 0.762 nan 8.290 nan 0.000 0.577 374 Y N 0.941 121.312 120.300 0.119 0.000 2.396 374 Y HA 0.548 5.098 4.550 0.000 0.000 0.332 374 Y C -0.065 175.890 175.900 0.091 0.000 1.034 374 Y CA -0.753 57.410 58.100 0.105 0.000 1.057 374 Y CB 1.628 40.175 38.460 0.146 0.000 1.220 374 Y HN 0.729 nan 8.280 nan 0.000 0.440 375 E N 5.449 125.443 120.200 -0.343 0.000 2.227 375 E HA 0.571 4.921 4.350 0.000 0.000 0.268 375 E C -1.210 175.243 176.600 -0.244 0.000 0.907 375 E CA -1.309 55.001 56.400 -0.151 0.000 0.786 375 E CB 2.207 31.846 29.700 -0.103 0.000 1.191 375 E HN 0.346 nan 8.360 nan 0.000 0.411 376 M N 2.689 122.289 119.600 -0.000 0.000 2.243 376 M HA 0.465 4.945 4.480 0.000 0.000 0.324 376 M C -1.127 175.397 176.300 0.373 0.000 1.031 376 M CA -0.576 54.781 55.300 0.096 0.000 0.949 376 M CB 0.983 33.588 32.600 0.010 0.000 1.615 376 M HN 0.484 nan 8.290 nan 0.000 0.430 377 L N 2.153 123.529 121.223 0.255 0.000 2.410 377 L HA 0.545 4.885 4.340 0.000 0.000 0.270 377 L C 0.009 176.653 176.870 -0.376 0.000 0.983 377 L CA -0.891 53.942 54.840 -0.012 0.000 0.822 377 L CB 2.468 44.475 42.059 -0.087 0.000 1.285 377 L HN 0.631 nan 8.230 nan 0.000 0.409 378 K N 2.300 122.019 120.400 -1.135 0.000 2.383 378 K HA 0.390 4.710 4.320 0.000 0.000 0.286 378 K C -1.061 175.211 176.600 -0.545 0.000 1.051 378 K CA -0.213 55.270 56.287 -1.340 0.000 0.974 378 K CB 0.806 32.502 32.500 -1.341 0.000 0.968 378 K HN 0.409 nan 8.250 nan 0.000 0.475 379 V N 8.059 127.757 119.914 -0.360 0.000 2.380 379 V HA 0.224 4.344 4.120 0.000 0.000 0.268 379 V C -2.330 173.673 176.094 -0.153 0.000 1.008 379 V CA -1.941 60.239 62.300 -0.200 0.000 0.823 379 V CB 1.155 32.891 31.823 -0.145 0.000 1.053 379 V HN 0.823 nan 8.190 nan 0.000 0.446 380 P HA 0.144 nan 4.420 nan 0.000 0.266 380 P C 0.578 177.850 177.300 -0.046 0.000 1.195 380 P CA 0.359 63.411 63.100 -0.080 0.000 0.768 380 P CB 0.247 31.908 31.700 -0.065 0.000 0.838 381 N N 0.931 119.620 118.700 -0.018 0.000 2.708 381 N HA -0.262 4.478 4.740 0.000 0.000 0.249 381 N C 1.008 176.513 175.510 -0.009 0.000 1.097 381 N CA 0.955 54.003 53.050 -0.004 0.000 0.710 381 N CB -1.144 37.340 38.487 -0.006 0.000 1.032 381 N HN 0.509 nan 8.380 nan 0.000 0.551 382 A N 0.191 123.003 122.820 -0.015 0.000 1.978 382 A HA -0.140 4.180 4.320 0.000 0.000 0.220 382 A C 2.287 179.871 177.584 -0.001 0.000 1.170 382 A CA 1.644 53.669 52.037 -0.020 0.000 0.636 382 A CB -0.211 18.772 19.000 -0.028 0.000 0.810 382 A HN 0.390 nan 8.150 nan 0.000 0.448 383 L N -0.093 121.141 121.223 0.019 0.000 2.093 383 L HA -0.097 4.243 4.340 0.000 0.000 0.208 383 L C 2.379 179.264 176.870 0.025 0.000 1.085 383 L CA 2.767 57.624 54.840 0.028 0.000 0.755 383 L CB -0.431 41.653 42.059 0.040 0.000 0.904 383 L HN 0.488 nan 8.230 nan 0.000 0.435 384 T N -3.539 111.026 114.554 0.017 0.000 2.988 384 T HA 0.065 4.415 4.350 0.000 0.000 0.240 384 T C 0.571 175.274 174.700 0.005 0.000 1.014 384 T CA 0.226 62.334 62.100 0.014 0.000 1.155 384 T CB -0.532 68.344 68.868 0.013 0.000 0.872 384 T HN 0.322 nan 8.240 nan 0.000 0.440 385 D N 3.310 123.707 120.400 -0.004 0.000 2.371 385 D HA 0.084 4.724 4.640 0.000 0.000 0.256 385 D C 0.605 176.893 176.300 -0.019 0.000 1.193 385 D CA -0.461 53.532 54.000 -0.012 0.000 0.881 385 D CB 0.689 41.479 40.800 -0.017 0.000 1.143 385 D HN 0.308 nan 8.370 nan 0.000 0.473 386 D N 2.870 123.259 120.400 -0.018 0.000 2.352 386 D HA -0.073 4.567 4.640 0.000 0.000 0.232 386 D C 0.367 176.642 176.300 -0.042 0.000 1.055 386 D CA 0.252 54.236 54.000 -0.026 0.000 0.891 386 D CB -0.041 40.749 40.800 -0.016 0.000 0.897 386 D HN 0.341 nan 8.370 nan 0.000 0.529 387 K N 0.295 120.670 120.400 -0.041 0.000 2.826 387 K HA 0.132 4.452 4.320 0.000 0.000 0.206 387 K C -0.657 175.912 176.600 -0.052 0.000 1.116 387 K CA -0.296 55.963 56.287 -0.048 0.000 1.045 387 K CB 0.839 33.317 32.500 -0.036 0.000 0.758 387 K HN 0.040 nan 8.250 nan 0.000 0.465 388 S N 0.507 116.173 115.700 -0.057 0.000 2.562 388 S HA 0.450 4.920 4.470 0.000 0.000 0.275 388 S C -0.211 174.345 174.600 -0.074 0.000 1.281 388 S CA -0.815 57.348 58.200 -0.061 0.000 1.045 388 S CB 1.730 64.895 63.200 -0.057 0.000 0.962 388 S HN -0.028 nan 8.310 nan 0.000 0.503 389 K N 1.001 121.356 120.400 -0.075 0.000 2.400 389 K HA 0.586 4.906 4.320 0.000 0.000 0.246 389 K C -3.134 173.407 176.600 -0.098 0.000 0.995 389 K CA -2.538 53.700 56.287 -0.081 0.000 0.840 389 K CB 0.882 33.342 32.500 -0.067 0.000 1.293 389 K HN 0.287 nan 8.250 nan 0.000 0.445 390 P HA 0.026 nan 4.420 nan 0.000 0.264 390 P C 0.166 177.391 177.300 -0.124 0.000 1.193 390 P CA 0.313 63.334 63.100 -0.133 0.000 0.763 390 P CB 0.214 31.849 31.700 -0.109 0.000 0.810 391 T N -0.111 114.348 114.554 -0.158 0.000 3.145 391 T HA 0.224 4.574 4.350 0.000 0.000 0.255 391 T C 0.265 174.914 174.700 -0.085 0.000 1.039 391 T CA -0.155 61.882 62.100 -0.105 0.000 0.928 391 T CB 0.022 68.838 68.868 -0.086 0.000 1.029 391 T HN 0.502 nan 8.240 nan 0.000 0.554 395 Q N 0.482 120.517 119.800 0.391 0.000 2.380 395 Q HA 0.337 4.677 4.340 0.000 0.000 0.245 395 Q C -1.036 175.136 176.000 0.287 0.000 0.893 395 Q CA -0.372 55.656 55.803 0.374 0.000 0.922 395 Q CB 1.696 30.725 28.738 0.486 0.000 1.432 395 Q HN 0.917 nan 8.270 nan 0.000 0.434 396 T N 0.853 115.562 114.554 0.258 0.000 2.749 396 T HA 0.347 4.697 4.350 0.000 0.000 0.295 396 T C 1.520 176.408 174.700 0.313 0.000 0.936 396 T CA -0.640 61.601 62.100 0.235 0.000 1.060 396 T CB 0.629 69.609 68.868 0.186 0.000 0.904 396 T HN 0.429 nan 8.240 nan 0.000 0.500 397 I N 2.440 123.216 120.570 0.345 0.000 2.500 397 I HA 0.122 4.292 4.170 0.000 0.000 0.252 397 I C 0.980 177.346 176.117 0.415 0.000 1.142 397 I CA 0.845 62.409 61.300 0.440 0.000 1.451 397 I CB -0.412 37.896 38.000 0.512 0.000 1.093 397 I HN 0.538 nan 8.210 nan 0.000 0.430 398 V N 0.952 121.057 119.914 0.317 0.000 2.924 398 V HA 0.339 4.459 4.120 0.000 0.000 0.300 398 V C -0.753 175.442 176.094 0.168 0.000 1.227 398 V CA -0.825 61.614 62.300 0.233 0.000 0.954 398 V CB 2.310 34.280 31.823 0.245 0.000 1.055 398 V HN 0.026 nan 8.190 nan 0.000 0.429 399 L N 4.143 125.423 121.223 0.096 0.000 2.483 399 L HA 0.241 4.581 4.340 0.000 0.000 0.275 399 L C 1.695 178.591 176.870 0.044 0.000 1.220 399 L CA 0.241 55.115 54.840 0.057 0.000 0.833 399 L CB 0.279 42.344 42.059 0.011 0.000 1.102 399 L HN 0.877 nan 8.230 nan 0.000 0.490 400 N N 0.157 118.873 118.700 0.028 0.000 2.443 400 N HA -0.137 4.603 4.740 0.000 0.000 0.184 400 N C 1.283 176.754 175.510 -0.065 0.000 1.037 400 N CA 1.322 54.377 53.050 0.009 0.000 0.896 400 N CB 0.077 38.568 38.487 0.006 0.000 0.959 400 N HN 0.774 nan 8.380 nan 0.000 0.442 401 T N -3.751 110.749 114.554 -0.091 0.000 3.188 401 T HA 0.205 4.555 4.350 0.000 0.000 0.250 401 T C 0.075 174.625 174.700 -0.249 0.000 1.077 401 T CA -0.366 61.627 62.100 -0.178 0.000 0.967 401 T CB 0.284 69.074 68.868 -0.129 0.000 1.006 401 T HN -0.087 nan 8.240 nan 0.000 0.552 402 D N -0.276 120.018 120.400 -0.178 0.000 2.553 402 D HA 0.381 5.021 4.640 0.000 0.000 0.249 402 D C -0.920 175.358 176.300 -0.037 0.000 1.062 402 D CA -0.729 53.175 54.000 -0.160 0.000 1.085 402 D CB 1.398 42.197 40.800 -0.003 0.000 1.350 402 D HN 0.340 nan 8.370 nan 0.000 0.575 403 W N 0.494 121.823 121.300 0.048 0.000 2.512 403 W HA 0.343 5.003 4.660 0.000 0.000 0.335 403 W C 0.871 177.442 176.519 0.087 0.000 1.088 403 W CA -0.449 56.931 57.345 0.057 0.000 1.236 403 W CB 1.478 30.959 29.460 0.034 0.000 1.307 403 W HN 0.314 nan 8.180 nan 0.000 0.567 404 S N 1.135 117.061 115.700 0.376 0.000 3.206 404 S HA 0.991 5.461 4.470 0.000 0.000 0.261 404 S C -0.005 174.710 174.600 0.192 0.000 1.020 404 S CA -0.150 58.207 58.200 0.262 0.000 1.078 404 S CB 1.589 64.979 63.200 0.318 0.000 1.301 404 S HN 0.867 nan 8.310 nan 0.000 0.677 405 G N -0.808 108.109 108.800 0.195 0.000 2.512 405 G HA2 0.356 4.316 3.960 0.000 0.000 0.181 405 G HA3 0.356 4.316 3.960 0.000 0.000 0.181 405 G C -1.694 173.394 174.900 0.313 0.000 1.173 405 G CA -0.774 44.458 45.100 0.221 0.000 0.988 405 G HN 0.534 nan 8.290 nan 0.000 0.485 406 Y N 1.499 121.861 120.300 0.103 0.000 2.607 406 Y HA 0.456 5.007 4.550 0.000 0.000 0.348 406 Y C 1.219 177.144 175.900 0.042 0.000 1.261 406 Y CA 0.033 58.207 58.100 0.124 0.000 1.480 406 Y CB 0.804 39.381 38.460 0.195 0.000 1.358 406 Y HN 0.766 nan 8.280 nan 0.000 0.630 407 S N -0.407 115.310 115.700 0.029 0.000 2.535 407 S HA 0.855 5.325 4.470 0.000 0.000 0.272 407 S C -0.555 173.839 174.600 -0.343 0.000 1.149 407 S CA -0.487 57.510 58.200 -0.339 0.000 0.888 407 S CB 1.779 64.915 63.200 -0.107 0.000 1.110 407 S HN 1.027 nan 8.310 nan 0.000 0.463 408 G N 0.704 108.900 108.800 -1.007 0.000 2.684 408 G HA2 0.729 4.689 3.960 0.000 0.000 0.290 408 G HA3 0.729 4.689 3.960 0.000 0.000 0.290 408 G C -0.973 173.678 174.900 -0.415 0.000 1.425 408 G CA -0.484 44.387 45.100 -0.381 0.000 0.822 408 G HN 1.287 nan 8.290 nan 0.000 0.482 409 S N -1.066 114.591 115.700 -0.072 0.000 2.681 409 S HA 0.912 5.382 4.470 0.000 0.000 0.299 409 S C -0.736 174.043 174.600 0.298 0.000 1.113 409 S CA -0.688 57.509 58.200 -0.005 0.000 1.013 409 S CB 1.727 64.860 63.200 -0.112 0.000 1.076 409 S HN 1.837 nan 8.310 nan 0.000 0.534 410 F N -1.305 118.692 119.950 0.080 0.000 2.741 410 F HA 0.779 5.306 4.527 0.000 0.000 0.311 410 F C -1.103 174.731 175.800 0.057 0.000 1.149 410 F CA -1.156 56.895 58.000 0.084 0.000 0.930 410 F CB 0.795 39.851 39.000 0.094 0.000 1.312 410 F HN 0.647 nan 8.300 nan 0.000 0.450 411 M N -0.799 118.716 119.600 -0.142 0.000 2.492 411 M HA 0.211 4.691 4.480 0.000 0.000 0.526 411 M C -1.210 175.059 176.300 -0.051 0.000 2.145 411 M CA -0.468 54.655 55.300 -0.295 0.000 0.677 411 M CB 0.670 33.144 32.600 -0.210 0.000 3.933 411 M HN 0.675 nan 8.290 nan 0.000 0.554 412 W N 2.696 124.053 121.300 0.094 0.000 3.489 412 W HA 0.027 4.687 4.660 0.000 0.000 0.424 412 W C -0.409 176.163 176.519 0.088 0.000 1.444 412 W CA 0.698 58.098 57.345 0.092 0.000 0.530 412 W CB -1.492 27.998 29.460 0.050 0.000 2.852 412 W HN 0.597 nan 8.180 nan 0.000 0.549 413 A N 2.511 125.482 122.820 0.252 0.000 2.518 413 A HA 0.417 4.738 4.320 0.000 0.000 0.295 413 A C -0.362 177.296 177.584 0.123 0.000 1.052 413 A CA -0.904 51.240 52.037 0.179 0.000 0.824 413 A CB 0.708 19.806 19.000 0.162 0.000 1.325 413 A HN 0.363 nan 8.150 nan 0.000 0.394 414 E N 0.928 121.186 120.200 0.096 0.000 2.414 414 E HA 0.440 4.790 4.350 0.000 0.000 0.263 414 E C 0.674 177.292 176.600 0.030 0.000 1.000 414 E CA 1.080 57.517 56.400 0.061 0.000 0.914 414 E CB 0.864 30.597 29.700 0.054 0.000 0.948 414 E HN 1.378 nan 8.360 nan 0.000 0.444 415 G N 1.854 110.657 108.800 0.004 0.000 2.343 415 G HA2 -0.107 3.853 3.960 0.000 0.000 0.289 415 G HA3 -0.107 3.853 3.960 0.000 0.000 0.289 415 G C -0.081 174.781 174.900 -0.064 0.000 1.295 415 G CA -0.391 44.693 45.100 -0.026 0.000 0.869 415 G HN 0.545 nan 8.290 nan 0.000 0.522 416 E N -1.454 118.696 120.200 -0.082 0.000 2.190 416 E HA 0.191 4.542 4.350 0.000 0.000 0.191 416 E C 1.141 177.630 176.600 -0.185 0.000 0.978 416 E CA 1.235 57.571 56.400 -0.107 0.000 0.839 416 E CB 0.089 29.742 29.700 -0.078 0.000 0.787 416 E HN 0.854 nan 8.360 nan 0.000 0.473 417 c N -1.654 116.822 118.600 -0.206 0.000 3.307 417 c HA 0.608 5.178 4.570 0.000 0.000 0.350 417 c C -1.005 172.913 174.090 -0.286 0.000 1.549 417 c CA -1.315 54.833 56.329 -0.301 0.000 1.396 417 c CB 0.155 42.561 42.510 -0.174 0.000 1.970 417 c HN 0.097 nan 8.230 nan 0.000 0.441 418 Y N 0.561 120.818 120.300 -0.072 0.000 2.335 418 Y HA 0.639 5.189 4.550 0.000 0.000 0.339 418 Y C 0.671 176.478 175.900 -0.156 0.000 0.987 418 Y CA -0.315 57.729 58.100 -0.094 0.000 1.140 418 Y CB 0.578 38.997 38.460 -0.068 0.000 1.173 418 Y HN 0.664 nan 8.280 nan 0.000 0.486 419 R N 2.622 123.128 120.500 0.009 0.000 2.288 419 R HA 0.580 4.921 4.340 0.000 0.000 0.330 419 R C -0.446 175.711 176.300 -0.239 0.000 1.069 419 R CA -0.083 55.938 56.100 -0.131 0.000 0.941 419 R CB 0.015 30.262 30.300 -0.089 0.000 0.998 419 R HN 0.761 nan 8.270 nan 0.000 0.452 420 A N 3.839 126.443 122.820 -0.360 0.000 2.354 420 A HA 0.523 4.843 4.320 0.000 0.000 0.269 420 A C -0.536 176.821 177.584 -0.378 0.000 1.109 420 A CA -0.443 51.278 52.037 -0.527 0.000 0.800 420 A CB 0.374 18.766 19.000 -1.014 0.000 1.045 420 A HN 0.863 nan 8.150 nan 0.000 0.489 421 c N 0.291 118.689 118.600 -0.337 0.000 3.241 421 c HA 0.890 5.460 4.570 0.000 0.000 0.312 421 c C -0.845 173.162 174.090 -0.138 0.000 1.350 421 c CA -0.695 55.405 56.329 -0.383 0.000 1.415 421 c CB 1.013 42.788 42.510 -1.225 0.000 1.770 421 c HN 1.065 nan 8.230 nan 0.000 0.466 422 F N -0.392 119.422 119.950 -0.227 0.000 2.741 422 F HA 0.817 5.344 4.527 0.000 0.000 0.313 422 F C -1.251 174.517 175.800 -0.053 0.000 1.153 422 F CA -1.219 56.574 58.000 -0.345 0.000 0.931 422 F CB 0.766 39.077 39.000 -1.148 0.000 1.335 422 F HN 0.749 nan 8.300 nan 0.000 0.460 423 Y N -0.142 120.083 120.300 -0.125 0.000 2.598 423 Y HA 0.901 5.451 4.550 0.000 0.000 0.340 423 Y C -1.778 174.074 175.900 -0.080 0.000 1.038 423 Y CA -2.100 55.880 58.100 -0.201 0.000 1.100 423 Y CB 1.730 40.074 38.460 -0.193 0.000 1.281 423 Y HN 0.589 nan 8.280 nan 0.000 0.488 424 V N 1.514 121.427 119.914 -0.002 0.000 2.524 424 V HA 0.271 4.391 4.120 0.000 0.000 0.297 424 V C -0.579 175.573 176.094 0.096 0.000 1.035 424 V CA -1.082 61.171 62.300 -0.079 0.000 0.867 424 V CB 1.295 33.004 31.823 -0.191 0.000 1.004 424 V HN 0.903 nan 8.190 nan 0.000 0.426 425 E N 3.865 124.178 120.200 0.187 0.000 2.265 425 E HA 0.259 4.610 4.350 0.000 0.000 0.272 425 E C -1.194 175.466 176.600 0.101 0.000 1.067 425 E CA -0.594 55.896 56.400 0.151 0.000 0.900 425 E CB 0.910 30.728 29.700 0.198 0.000 1.017 425 E HN 0.551 nan 8.360 nan 0.000 0.431 426 L N 6.893 128.165 121.223 0.081 0.000 2.282 426 L HA 0.318 4.658 4.340 0.000 0.000 0.287 426 L C -0.242 176.670 176.870 0.070 0.000 1.075 426 L CA 0.117 55.019 54.840 0.105 0.000 0.839 426 L CB 0.679 42.808 42.059 0.117 0.000 1.219 426 L HN 0.550 nan 8.230 nan 0.000 0.434 427 I N 4.496 125.077 120.570 0.019 0.000 2.440 427 I HA 0.472 4.642 4.170 0.000 0.000 0.294 427 I C 0.109 176.129 176.117 -0.161 0.000 0.995 427 I CA -0.632 60.624 61.300 -0.073 0.000 1.306 427 I CB 0.730 38.651 38.000 -0.133 0.000 1.407 427 I HN 0.437 nan 8.210 nan 0.000 0.501 428 R N 3.726 124.176 120.500 -0.083 0.000 2.698 428 R HA 0.739 5.079 4.340 0.000 0.000 0.275 428 R C -0.102 176.112 176.300 -0.143 0.000 1.001 428 R CA -0.506 55.547 56.100 -0.079 0.000 0.896 428 R CB 1.730 32.119 30.300 0.149 0.000 1.218 428 R HN 0.918 nan 8.270 nan 0.000 0.462 429 G N 1.730 110.265 108.800 -0.443 0.000 2.451 429 G HA2 -0.222 3.738 3.960 0.000 0.000 0.208 429 G HA3 -0.222 3.738 3.960 0.000 0.000 0.208 429 G C -0.773 173.846 174.900 -0.468 0.000 1.248 429 G CA -0.718 43.950 45.100 -0.719 0.000 0.989 429 G HN 0.502 nan 8.290 nan 0.000 0.559 430 R N 1.608 121.851 120.500 -0.429 0.000 2.734 430 R HA 0.324 4.665 4.340 0.000 0.000 0.266 430 R C -0.930 175.200 176.300 -0.284 0.000 1.044 430 R CA -0.262 55.635 56.100 -0.339 0.000 1.128 430 R CB 0.654 30.766 30.300 -0.314 0.000 1.010 430 R HN 0.400 nan 8.270 nan 0.000 0.461 431 P HA -0.021 nan 4.420 nan 0.000 0.239 431 P C 0.048 177.219 177.300 -0.214 0.000 1.188 431 P CA 0.755 63.720 63.100 -0.225 0.000 0.794 431 P CB 0.496 32.094 31.700 -0.169 0.000 0.937 432 K N 0.709 120.962 120.400 -0.245 0.000 2.116 432 K HA 0.011 4.331 4.320 0.000 0.000 0.203 432 K C 0.932 177.486 176.600 -0.077 0.000 1.052 432 K CA 0.895 57.093 56.287 -0.147 0.000 0.952 432 K CB -0.015 32.344 32.500 -0.234 0.000 0.729 432 K HN 0.358 nan 8.250 nan 0.000 0.446 433 E N 2.310 122.410 120.200 -0.166 0.000 2.597 433 E HA -0.008 4.342 4.350 0.000 0.000 0.235 433 E C -0.108 176.323 176.600 -0.282 0.000 1.155 433 E CA -0.183 56.133 56.400 -0.140 0.000 1.199 433 E CB 0.397 30.022 29.700 -0.126 0.000 1.409 433 E HN 0.207 nan 8.360 nan 0.000 0.453 434 D N 0.773 121.016 120.400 -0.262 0.000 2.378 434 D HA -0.152 4.488 4.640 0.000 0.000 0.227 434 D C 1.234 177.262 176.300 -0.454 0.000 1.012 434 D CA 0.334 54.110 54.000 -0.374 0.000 0.905 434 D CB 0.202 40.808 40.800 -0.323 0.000 0.895 434 D HN 0.105 nan 8.370 nan 0.000 0.532 435 K N 0.044 120.243 120.400 -0.335 0.000 2.360 435 K HA -0.029 4.291 4.320 0.000 0.000 0.201 435 K C 0.749 177.180 176.600 -0.283 0.000 1.046 435 K CA 0.525 56.654 56.287 -0.264 0.000 0.945 435 K CB 0.238 32.651 32.500 -0.145 0.000 0.750 435 K HN 0.243 nan 8.250 nan 0.000 0.464 436 V N -3.652 115.997 119.914 -0.442 0.000 2.769 436 V HA 0.287 4.407 4.120 0.000 0.000 0.312 436 V C -0.075 175.686 176.094 -0.555 0.000 1.058 436 V CA -0.976 61.054 62.300 -0.451 0.000 0.952 436 V CB 1.285 32.569 31.823 -0.899 0.000 1.019 436 V HN 0.177 nan 8.190 nan 0.000 0.445 437 W N 1.736 122.902 121.300 -0.224 0.000 3.290 437 W HA 0.353 5.013 4.660 0.000 0.000 0.287 437 W C 0.672 177.173 176.519 -0.029 0.000 1.288 437 W CA -0.451 56.837 57.345 -0.094 0.000 1.725 437 W CB 0.319 29.786 29.460 0.012 0.000 1.103 437 W HN 0.798 nan 8.180 nan 0.000 0.670 438 W N -0.447 120.878 121.300 0.043 0.000 2.703 438 W HA 0.771 5.431 4.660 0.000 0.000 0.359 438 W C -0.811 175.646 176.519 -0.103 0.000 1.168 438 W CA -1.046 56.288 57.345 -0.017 0.000 1.177 438 W CB 0.263 29.703 29.460 -0.033 0.000 1.434 438 W HN -0.522 nan 8.180 nan 0.000 0.618 439 T N 1.489 116.270 114.554 0.378 0.000 2.937 439 T HA 0.375 4.725 4.350 0.000 0.000 0.297 439 T C -0.785 174.086 174.700 0.284 0.000 0.991 439 T CA -0.240 62.013 62.100 0.256 0.000 0.990 439 T CB 1.944 70.814 68.868 0.004 0.000 0.991 439 T HN 0.537 nan 8.240 nan 0.000 0.440 440 S N 2.521 118.420 115.700 0.333 0.000 2.998 440 S HA 0.880 5.350 4.470 0.000 0.000 0.321 440 S C -1.354 173.281 174.600 0.058 0.000 1.171 440 S CA -0.553 57.684 58.200 0.063 0.000 0.882 440 S CB 1.367 64.474 63.200 -0.155 0.000 1.301 440 S HN 0.987 nan 8.310 nan 0.000 0.629 441 N N -0.930 117.768 118.700 -0.004 0.000 3.308 441 N HA 0.554 5.294 4.740 0.000 0.000 0.276 441 N C -1.885 173.631 175.510 0.011 0.000 1.533 441 N CA -0.585 52.474 53.050 0.015 0.000 0.878 441 N CB 1.221 39.707 38.487 -0.000 0.000 1.566 441 N HN 0.428 nan 8.380 nan 0.000 0.546 442 S N -0.747 114.973 115.700 0.033 0.000 2.570 442 S HA 0.662 5.132 4.470 0.000 0.000 0.286 442 S C -0.926 173.675 174.600 0.001 0.000 1.099 442 S CA -0.523 57.700 58.200 0.037 0.000 0.913 442 S CB 0.750 63.993 63.200 0.071 0.000 1.085 442 S HN 0.499 nan 8.310 nan 0.000 0.480 443 I N 1.602 122.134 120.570 -0.063 0.000 2.566 443 I HA 0.559 4.729 4.170 0.000 0.000 0.303 443 I C -0.529 175.528 176.117 -0.099 0.000 0.983 443 I CA -0.323 60.845 61.300 -0.221 0.000 1.235 443 I CB 1.412 38.950 38.000 -0.771 0.000 1.386 443 I HN 0.265 nan 8.210 nan 0.000 0.494 444 V N 3.267 123.119 119.914 -0.103 0.000 2.841 444 V HA 0.687 4.807 4.120 0.000 0.000 0.310 444 V C -0.775 175.222 176.094 -0.162 0.000 1.090 444 V CA -0.404 61.851 62.300 -0.074 0.000 0.930 444 V CB 2.167 33.986 31.823 -0.007 0.000 1.014 444 V HN 0.720 nan 8.190 nan 0.000 0.425 445 S N 5.292 120.877 115.700 -0.192 0.000 2.543 445 S HA 0.823 5.293 4.470 0.000 0.000 0.271 445 S C -1.259 173.152 174.600 -0.315 0.000 1.148 445 S CA -0.682 57.379 58.200 -0.232 0.000 0.914 445 S CB 1.289 64.527 63.200 0.063 0.000 1.096 445 S HN 0.566 nan 8.310 nan 0.000 0.471 446 M N 2.680 121.873 119.600 -0.677 0.000 2.644 446 M HA 0.623 5.103 4.480 0.000 0.000 0.304 446 M C -0.842 175.259 176.300 -0.332 0.000 1.215 446 M CA -0.543 54.469 55.300 -0.481 0.000 0.871 446 M CB 0.853 33.190 32.600 -0.438 0.000 1.740 446 M HN 0.636 nan 8.290 nan 0.000 0.464 447 c N 0.143 118.570 118.600 -0.289 0.000 2.889 447 c HA 0.650 5.220 4.570 0.000 0.000 0.307 447 c C 0.205 174.065 174.090 -0.384 0.000 1.251 447 c CA -0.645 55.488 56.329 -0.326 0.000 1.593 447 c CB 2.415 44.633 42.510 -0.486 0.000 2.104 447 c HN 0.942 nan 8.230 nan 0.000 0.476 448 S N 1.571 116.994 115.700 -0.462 0.000 2.488 448 S HA 0.276 4.746 4.470 0.000 0.000 0.278 448 S C -0.089 174.294 174.600 -0.361 0.000 1.259 448 S CA -0.008 57.753 58.200 -0.731 0.000 1.061 448 S CB 0.696 63.471 63.200 -0.710 0.000 0.910 448 S HN 0.745 nan 8.310 nan 0.000 0.491 449 S N 2.210 117.708 115.700 -0.336 0.000 2.462 449 S HA 0.329 4.799 4.470 0.000 0.000 0.294 449 S C 1.454 175.876 174.600 -0.297 0.000 1.144 449 S CA -0.543 57.567 58.200 -0.149 0.000 1.088 449 S CB 0.695 63.893 63.200 -0.004 0.000 1.009 449 S HN 0.803 nan 8.310 nan 0.000 0.484 450 T N 1.606 116.019 114.554 -0.235 0.000 2.951 450 T HA 0.093 4.443 4.350 0.000 0.000 0.268 450 T C 0.532 175.063 174.700 -0.281 0.000 1.073 450 T CA 0.530 62.471 62.100 -0.265 0.000 1.134 450 T CB -0.255 68.511 68.868 -0.171 0.000 0.884 450 T HN 0.641 nan 8.240 nan 0.000 0.479 451 E N 0.859 120.956 120.200 -0.172 0.000 2.371 451 E HA 0.249 4.599 4.350 0.000 0.000 0.257 451 E C -1.041 175.476 176.600 -0.138 0.000 1.134 451 E CA -0.347 56.001 56.400 -0.086 0.000 0.919 451 E CB 0.440 30.139 29.700 -0.002 0.000 1.025 451 E HN 0.379 nan 8.360 nan 0.000 0.438 452 F N 1.799 121.765 119.950 0.027 0.000 2.406 452 F HA 0.196 4.723 4.527 0.000 0.000 0.358 452 F C 0.312 176.151 175.800 0.065 0.000 1.161 452 F CA -0.361 57.671 58.000 0.053 0.000 1.185 452 F CB 0.005 39.045 39.000 0.066 0.000 1.421 452 F HN 0.023 nan 8.300 nan 0.000 0.576 453 L N 2.180 123.517 121.223 0.191 0.000 2.399 453 L HA 0.573 4.913 4.340 0.000 0.000 0.266 453 L C 1.122 178.114 176.870 0.203 0.000 1.114 453 L CA -0.956 53.986 54.840 0.171 0.000 0.804 453 L CB 0.332 42.481 42.059 0.150 0.000 1.146 453 L HN 0.573 nan 8.230 nan 0.000 0.451 454 G N 1.146 110.045 108.800 0.164 0.000 2.699 454 G HA2 0.299 4.259 3.960 0.000 0.000 0.246 454 G HA3 0.299 4.259 3.960 0.000 0.000 0.246 454 G C -0.538 174.484 174.900 0.204 0.000 1.219 454 G CA -0.425 44.766 45.100 0.152 0.000 0.866 454 G HN 0.770 nan 8.290 nan 0.000 0.572 455 Q N -1.068 118.858 119.800 0.210 0.000 2.345 455 Q HA 0.581 4.921 4.340 0.000 0.000 0.268 455 Q C -1.555 174.647 176.000 0.336 0.000 1.054 455 Q CA -1.082 54.905 55.803 0.307 0.000 0.835 455 Q CB 2.471 31.389 28.738 0.300 0.000 1.339 455 Q HN 0.516 nan 8.270 nan 0.000 0.447 456 W N 2.295 123.748 121.300 0.256 0.000 2.975 456 W HA 0.380 5.041 4.660 0.000 0.000 0.342 456 W C -1.539 174.940 176.519 -0.067 0.000 1.168 456 W CA -0.968 56.357 57.345 -0.033 0.000 1.141 456 W CB 1.925 31.169 29.460 -0.360 0.000 1.445 456 W HN 0.886 nan 8.180 nan 0.000 0.560 457 D N 0.589 120.911 120.400 -0.129 0.000 2.252 457 D HA 0.358 4.998 4.640 0.000 0.000 0.245 457 D C -1.375 174.525 176.300 -0.666 0.000 1.009 457 D CA -0.424 53.488 54.000 -0.147 0.000 0.870 457 D CB 1.544 42.333 40.800 -0.019 0.000 1.251 457 D HN 0.331 nan 8.370 nan 0.000 0.460 458 W N 1.346 122.602 121.300 -0.074 0.000 2.492 458 W HA 0.306 4.966 4.660 0.000 0.000 0.287 458 W C -2.403 174.089 176.519 -0.045 0.000 1.008 458 W CA -1.751 55.533 57.345 -0.102 0.000 1.557 458 W CB 1.288 30.745 29.460 -0.004 0.000 1.419 458 W HN 0.092 nan 8.180 nan 0.000 0.408 459 P HA -0.017 nan 4.420 nan 0.000 0.271 459 P C 0.806 178.160 177.300 0.090 0.000 1.216 459 P CA 0.249 63.373 63.100 0.039 0.000 0.776 459 P CB 1.477 33.149 31.700 -0.046 0.000 0.881 460 D N 3.081 123.552 120.400 0.120 0.000 2.127 460 D HA -0.189 4.451 4.640 0.000 0.000 0.190 460 D C 1.446 177.812 176.300 0.111 0.000 1.000 460 D CA 2.906 56.983 54.000 0.128 0.000 0.839 460 D CB -0.506 40.385 40.800 0.151 0.000 0.955 460 D HN 0.609 nan 8.370 nan 0.000 0.446 461 G N -1.071 107.788 108.800 0.097 0.000 2.218 461 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 461 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 461 G C 0.397 175.362 174.900 0.109 0.000 0.994 461 G CA 0.436 45.583 45.100 0.079 0.000 0.637 461 G HN 0.803 nan 8.290 nan 0.000 0.505 462 A N 0.493 123.407 122.820 0.156 0.000 2.304 462 A HA 0.662 4.982 4.320 0.000 0.000 0.271 462 A C 0.380 178.051 177.584 0.145 0.000 1.091 462 A CA -0.070 52.098 52.037 0.219 0.000 0.812 462 A CB 0.455 19.668 19.000 0.355 0.000 1.056 462 A HN 0.275 nan 8.150 nan 0.000 0.489 463 K N 2.581 123.036 120.400 0.091 0.000 2.292 463 K HA 0.251 4.571 4.320 0.000 0.000 0.270 463 K C 0.103 176.739 176.600 0.059 0.000 1.062 463 K CA -0.653 55.566 56.287 -0.114 0.000 0.916 463 K CB 1.224 33.365 32.500 -0.598 0.000 1.166 463 K HN 0.570 nan 8.250 nan 0.000 0.458 464 I N 2.017 122.631 120.570 0.074 0.000 2.908 464 I HA -0.199 3.971 4.170 0.000 0.000 0.271 464 I C 1.338 177.553 176.117 0.165 0.000 1.275 464 I CA 1.466 62.826 61.300 0.099 0.000 1.446 464 I CB -0.349 37.611 38.000 -0.067 0.000 1.092 464 I HN 0.610 nan 8.210 nan 0.000 0.482 465 E N -0.845 119.384 120.200 0.048 0.000 2.474 465 E HA -0.085 4.265 4.350 0.000 0.000 0.194 465 E C 0.736 177.430 176.600 0.156 0.000 1.041 465 E CA 0.181 56.612 56.400 0.052 0.000 0.874 465 E CB 0.286 29.963 29.700 -0.037 0.000 0.914 465 E HN 0.446 nan 8.360 nan 0.000 0.498 466 Y N -1.380 119.025 120.300 0.176 0.000 2.493 466 Y HA 0.135 4.685 4.550 0.000 0.000 0.275 466 Y C 0.777 176.591 175.900 -0.144 0.000 1.183 466 Y CA -0.265 57.817 58.100 -0.030 0.000 1.258 466 Y CB -0.154 38.192 38.460 -0.190 0.000 1.108 466 Y HN 0.011 nan 8.280 nan 0.000 0.521 467 F N -0.985 119.108 119.950 0.239 0.000 2.678 467 F HA 0.282 4.809 4.527 0.000 0.000 0.305 467 F C 0.529 176.439 175.800 0.182 0.000 1.090 467 F CA -0.228 57.911 58.000 0.231 0.000 1.272 467 F CB 0.178 39.371 39.000 0.321 0.000 1.060 467 F HN -0.185 nan 8.300 nan 0.000 0.576 468 L N 0.000 121.396 121.223 0.289 0.000 2.949 468 L HA 0.000 4.340 4.340 0.000 0.000 0.249 468 L CA 0.000 54.957 54.840 0.195 0.000 0.813 468 L CB 0.000 42.149 42.059 0.150 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502