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 2v77_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARSTDTFNYA TYHTLEEIYD FLDLLVAENP HLVSKIQIGN TYEGRPIYVL DATA SEQUENCE KFSTGGSKRP AIWIDTGIHS REWVTQASGV WFAKKITQDY GQDAAFTAIL DATA SEQUENCE DTLDIFLEIV TNPDGFAFTH STNRMWRKTR SHTAGSLcIG VDPNRNWDAG DATA SEQUENCE FGLSGASSNP cSETYHGKFA NSEVEVKSIV DFVKDHGNIK AFISIHSYSQ DATA SEQUENCE LLMYPYGYKT EPVPDQDELD QLSKAAVTAL ASLYGTKFNY GSIIKAIYQA DATA SEQUENCE SGSTIDWTYS QGIKYSFTFE LRDTGRYGFL LPASQIIPTA KETWLALLTI DATA SEQUENCE MEHTLNHP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.080 52.037 0.072 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 R N 0.901 121.433 120.500 0.053 0.000 2.062 2 R HA 0.104 4.444 4.340 0.000 0.000 0.226 2 R C 0.884 177.205 176.300 0.034 0.000 1.125 2 R CA 1.909 58.030 56.100 0.035 0.000 0.966 2 R CB -0.006 30.311 30.300 0.028 0.000 0.861 2 R HN 0.776 nan 8.270 nan 0.000 0.433 3 S N -2.308 113.426 115.700 0.056 0.000 2.618 3 S HA 0.118 4.588 4.470 0.000 0.000 0.277 3 S C 0.570 175.231 174.600 0.102 0.000 1.138 3 S CA -0.269 57.959 58.200 0.046 0.000 0.844 3 S CB 1.545 64.764 63.200 0.032 0.000 1.127 3 S HN 0.241 nan 8.310 nan 0.000 0.474 4 T N -1.741 112.857 114.554 0.073 0.000 3.051 4 T HA -0.014 4.336 4.350 0.000 0.000 0.269 4 T C 0.732 175.602 174.700 0.283 0.000 1.127 4 T CA 1.363 63.567 62.100 0.174 0.000 1.107 4 T CB -0.688 68.227 68.868 0.078 0.000 0.898 4 T HN 0.540 nan 8.240 nan 0.000 0.517 5 D N 2.333 122.839 120.400 0.176 0.000 2.144 5 D HA -0.049 4.591 4.640 0.000 0.000 0.200 5 D C 2.253 178.683 176.300 0.216 0.000 0.978 5 D CA 1.924 56.026 54.000 0.170 0.000 0.833 5 D CB -0.397 40.456 40.800 0.089 0.000 0.961 5 D HN 0.722 nan 8.370 nan 0.000 0.470 6 T N -2.255 112.409 114.554 0.185 0.000 3.069 6 T HA 0.107 4.457 4.350 0.000 0.000 0.252 6 T C 0.593 175.386 174.700 0.154 0.000 1.053 6 T CA -0.628 61.563 62.100 0.151 0.000 0.964 6 T CB -0.565 68.356 68.868 0.088 0.000 1.005 6 T HN -0.053 nan 8.240 nan 0.000 0.532 7 F N 3.496 123.448 119.950 0.003 0.000 2.563 7 F HA 0.356 4.883 4.527 0.000 0.000 0.363 7 F C 0.394 176.053 175.800 -0.236 0.000 1.123 7 F CA -0.841 57.049 58.000 -0.184 0.000 1.307 7 F CB 0.429 39.218 39.000 -0.351 0.000 1.115 7 F HN -0.001 nan 8.300 nan 0.000 0.592 8 N N 5.253 123.596 118.700 -0.595 0.000 2.469 8 N HA 0.044 4.784 4.740 0.000 0.000 0.239 8 N C -0.184 175.173 175.510 -0.256 0.000 1.053 8 N CA -0.033 52.846 53.050 -0.284 0.000 0.937 8 N CB -0.086 38.259 38.487 -0.237 0.000 1.163 8 N HN 0.618 nan 8.380 nan 0.000 0.509 9 Y N 1.411 121.819 120.300 0.180 0.000 2.583 9 Y HA 0.158 4.708 4.550 0.000 0.000 0.293 9 Y C 1.690 177.619 175.900 0.049 0.000 1.157 9 Y CA 0.343 58.594 58.100 0.252 0.000 1.315 9 Y CB 0.332 39.003 38.460 0.352 0.000 1.021 9 Y HN 0.643 nan 8.280 nan 0.000 0.536 10 A N -0.514 122.346 122.820 0.066 0.000 2.684 10 A HA 0.357 4.677 4.320 0.000 0.000 0.288 10 A C 0.496 177.949 177.584 -0.218 0.000 1.337 10 A CA 0.226 52.213 52.037 -0.083 0.000 0.946 10 A CB -0.197 18.775 19.000 -0.047 0.000 1.093 10 A HN 0.135 nan 8.150 nan 0.000 0.543 11 T N -1.510 112.860 114.554 -0.308 0.000 2.868 11 T HA 0.546 4.896 4.350 0.000 0.000 0.306 11 T C -1.625 172.732 174.700 -0.573 0.000 1.224 11 T CA -0.363 61.480 62.100 -0.428 0.000 1.012 11 T CB 0.653 69.288 68.868 -0.388 0.000 1.221 11 T HN 0.144 nan 8.240 nan 0.000 0.499 12 Y N 3.094 123.240 120.300 -0.257 0.000 2.304 12 Y HA 0.445 4.995 4.550 0.000 0.000 0.328 12 Y C 1.285 176.919 175.900 -0.443 0.000 1.123 12 Y CA -0.296 57.674 58.100 -0.217 0.000 1.218 12 Y CB 0.635 39.099 38.460 0.006 0.000 1.207 12 Y HN 0.512 nan 8.280 nan 0.000 0.495 13 H N 0.032 119.135 119.070 0.055 0.000 2.676 13 H HA 0.386 4.942 4.556 0.000 0.000 0.352 13 H C -0.057 175.184 175.328 -0.144 0.000 1.193 13 H CA -0.580 55.449 56.048 -0.032 0.000 1.243 13 H CB 1.797 31.573 29.762 0.023 0.000 1.751 13 H HN 0.639 nan 8.280 nan 0.000 0.567 14 T N -1.416 113.039 114.554 -0.164 0.000 2.847 14 T HA 0.131 4.481 4.350 0.000 0.000 0.279 14 T C 1.419 176.039 174.700 -0.132 0.000 0.984 14 T CA -0.782 60.939 62.100 -0.631 0.000 0.988 14 T CB 1.012 69.578 68.868 -0.503 0.000 1.040 14 T HN 0.331 nan 8.240 nan 0.000 0.528 15 L N 0.457 121.572 121.223 -0.181 0.000 2.042 15 L HA -0.013 4.327 4.340 0.000 0.000 0.210 15 L C 2.722 179.516 176.870 -0.127 0.000 1.076 15 L CA 2.116 56.958 54.840 0.002 0.000 0.749 15 L CB -1.000 41.012 42.059 -0.078 0.000 0.893 15 L HN 0.977 nan 8.230 nan 0.000 0.432 16 E N -0.463 119.679 120.200 -0.097 0.000 2.058 16 E HA -0.285 4.065 4.350 0.000 0.000 0.194 16 E C 1.950 178.599 176.600 0.081 0.000 0.997 16 E CA 1.802 58.200 56.400 -0.003 0.000 0.801 16 E CB -0.136 29.555 29.700 -0.014 0.000 0.746 16 E HN 0.695 nan 8.360 nan 0.000 0.450 17 E N 0.226 120.466 120.200 0.067 0.000 2.106 17 E HA -0.155 4.195 4.350 0.000 0.000 0.192 17 E C 2.245 178.957 176.600 0.187 0.000 0.984 17 E CA 1.128 57.599 56.400 0.117 0.000 0.806 17 E CB -0.052 29.713 29.700 0.109 0.000 0.750 17 E HN 0.403 nan 8.360 nan 0.000 0.458 18 I N 0.202 120.893 120.570 0.203 0.000 2.353 18 I HA -0.234 3.936 4.170 0.000 0.000 0.248 18 I C 1.967 178.322 176.117 0.397 0.000 1.119 18 I CA 0.818 62.268 61.300 0.251 0.000 1.417 18 I CB -0.173 37.960 38.000 0.222 0.000 1.078 18 I HN 0.117 nan 8.210 nan 0.000 0.421 19 Y N 1.109 121.495 120.300 0.144 0.000 2.293 19 Y HA -0.225 4.325 4.550 0.000 0.000 0.291 19 Y C 2.330 178.252 175.900 0.037 0.000 1.137 19 Y CA 0.760 58.928 58.100 0.113 0.000 1.202 19 Y CB -0.844 37.720 38.460 0.172 0.000 0.990 19 Y HN 0.216 nan 8.280 nan 0.000 0.537 20 D N -0.793 119.739 120.400 0.220 0.000 2.144 20 D HA -0.184 4.456 4.640 0.000 0.000 0.200 20 D C 2.109 178.433 176.300 0.041 0.000 0.978 20 D CA 0.867 54.929 54.000 0.104 0.000 0.833 20 D CB -0.650 40.218 40.800 0.113 0.000 0.961 20 D HN 0.300 nan 8.370 nan 0.000 0.470 21 F N 1.379 121.286 119.950 -0.070 0.000 2.126 21 F HA -0.150 4.377 4.527 0.000 0.000 0.299 21 F C 2.002 177.679 175.800 -0.204 0.000 1.096 21 F CA 1.146 59.008 58.000 -0.231 0.000 1.255 21 F CB -0.297 38.423 39.000 -0.466 0.000 0.997 21 F HN -0.099 nan 8.300 nan 0.000 0.479 22 L N 0.029 121.134 121.223 -0.197 0.000 2.012 22 L HA -0.250 4.090 4.340 0.000 0.000 0.210 22 L C 2.219 178.839 176.870 -0.417 0.000 1.073 22 L CA 1.684 56.318 54.840 -0.344 0.000 0.748 22 L CB -0.985 40.904 42.059 -0.283 0.000 0.891 22 L HN 0.107 nan 8.230 nan 0.000 0.431 23 D N -0.104 120.105 120.400 -0.318 0.000 2.144 23 D HA -0.144 4.496 4.640 0.000 0.000 0.200 23 D C 2.154 178.293 176.300 -0.269 0.000 0.978 23 D CA 0.968 54.803 54.000 -0.275 0.000 0.833 23 D CB -0.057 40.630 40.800 -0.189 0.000 0.961 23 D HN 0.114 nan 8.370 nan 0.000 0.470 24 L N 0.468 121.521 121.223 -0.284 0.000 2.056 24 L HA -0.080 4.260 4.340 0.000 0.000 0.207 24 L C 2.179 178.845 176.870 -0.341 0.000 1.078 24 L CA 1.028 55.712 54.840 -0.260 0.000 0.749 24 L CB -0.574 41.359 42.059 -0.211 0.000 0.901 24 L HN -0.008 nan 8.230 nan 0.000 0.433 25 L N -1.564 119.326 121.223 -0.555 0.000 2.046 25 L HA -0.163 4.177 4.340 0.000 0.000 0.208 25 L C 2.338 178.998 176.870 -0.350 0.000 1.077 25 L CA 1.514 56.041 54.840 -0.521 0.000 0.747 25 L CB -0.435 41.152 42.059 -0.787 0.000 0.896 25 L HN 0.068 nan 8.230 nan 0.000 0.432 26 V N -0.350 119.351 119.914 -0.355 0.000 2.307 26 V HA -0.261 3.860 4.120 0.000 0.000 0.245 26 V C 2.726 178.679 176.094 -0.236 0.000 1.045 26 V CA 1.557 63.680 62.300 -0.295 0.000 1.024 26 V CB -1.150 30.494 31.823 -0.298 0.000 0.651 26 V HN 0.578 nan 8.190 nan 0.000 0.449 27 A N -0.322 122.369 122.820 -0.215 0.000 1.933 27 A HA -0.245 4.075 4.320 0.000 0.000 0.218 27 A C 2.115 179.607 177.584 -0.153 0.000 1.175 27 A CA 1.927 53.862 52.037 -0.169 0.000 0.628 27 A CB -0.418 18.496 19.000 -0.142 0.000 0.814 27 A HN 0.660 nan 8.150 nan 0.000 0.444 28 E N -0.385 119.721 120.200 -0.155 0.000 2.299 28 E HA -0.006 4.344 4.350 0.000 0.000 0.193 28 E C -0.131 176.404 176.600 -0.108 0.000 0.998 28 E CA 0.459 56.789 56.400 -0.118 0.000 0.851 28 E CB 0.059 29.693 29.700 -0.110 0.000 0.795 28 E HN 0.532 nan 8.360 nan 0.000 0.492 29 N N 0.891 119.508 118.700 -0.139 0.000 2.679 29 N HA 0.081 4.821 4.740 0.000 0.000 0.302 29 N C -2.187 173.219 175.510 -0.173 0.000 1.941 29 N CA -0.704 52.278 53.050 -0.113 0.000 0.875 29 N CB 1.211 39.651 38.487 -0.079 0.000 1.278 29 N HN 0.069 nan 8.380 nan 0.000 0.490 30 P HA -0.155 nan 4.420 nan 0.000 0.217 30 P C 0.616 177.706 177.300 -0.350 0.000 1.148 30 P CA 1.396 64.287 63.100 -0.349 0.000 0.828 30 P CB 0.179 31.604 31.700 -0.458 0.000 0.783 31 H N -1.880 117.153 119.070 -0.063 0.000 2.539 31 H HA 0.206 4.762 4.556 0.000 0.000 0.269 31 H C 1.653 176.935 175.328 -0.078 0.000 0.980 31 H CA 0.220 56.234 56.048 -0.056 0.000 1.152 31 H CB 0.304 30.049 29.762 -0.028 0.000 1.407 31 H HN 0.173 nan 8.280 nan 0.000 0.564 32 L N -0.401 120.807 121.223 -0.025 0.000 2.806 32 L HA 0.233 4.573 4.340 0.000 0.000 0.242 32 L C -0.031 176.749 176.870 -0.149 0.000 1.068 32 L CA 0.349 55.145 54.840 -0.072 0.000 0.923 32 L CB 1.020 43.060 42.059 -0.031 0.000 1.364 32 L HN -0.210 nan 8.230 nan 0.000 0.511 33 V N 0.500 120.280 119.914 -0.223 0.000 2.604 33 V HA 0.751 4.871 4.120 0.000 0.000 0.305 33 V C -0.459 175.423 176.094 -0.353 0.000 1.043 33 V CA -0.159 61.884 62.300 -0.428 0.000 0.888 33 V CB 1.506 33.023 31.823 -0.510 0.000 0.995 33 V HN 0.315 nan 8.190 nan 0.000 0.429 34 S N 2.685 118.160 115.700 -0.375 0.000 2.595 34 S HA 0.728 5.198 4.470 0.000 0.000 0.281 34 S C -1.035 173.410 174.600 -0.258 0.000 1.117 34 S CA -0.971 57.077 58.200 -0.253 0.000 0.873 34 S CB 2.279 65.393 63.200 -0.143 0.000 1.108 34 S HN 0.724 nan 8.310 nan 0.000 0.477 35 K N 1.615 121.887 120.400 -0.214 0.000 2.235 35 K HA 0.603 4.923 4.320 0.000 0.000 0.266 35 K C -1.432 175.126 176.600 -0.070 0.000 0.980 35 K CA -0.708 55.450 56.287 -0.215 0.000 0.849 35 K CB 0.606 32.883 32.500 -0.371 0.000 1.098 35 K HN 0.745 nan 8.250 nan 0.000 0.445 36 I N 3.762 124.350 120.570 0.031 0.000 2.378 36 I HA 0.170 4.340 4.170 0.000 0.000 0.291 36 I C -0.248 175.999 176.117 0.216 0.000 0.992 36 I CA -0.808 60.574 61.300 0.138 0.000 1.154 36 I CB 1.936 40.056 38.000 0.200 0.000 1.315 36 I HN 0.579 nan 8.210 nan 0.000 0.448 37 Q N 6.358 126.295 119.800 0.228 0.000 2.322 37 Q HA 0.325 4.665 4.340 0.000 0.000 0.256 37 Q C 0.594 176.663 176.000 0.115 0.000 0.960 37 Q CA -0.349 55.560 55.803 0.177 0.000 0.934 37 Q CB 1.126 29.937 28.738 0.122 0.000 1.200 37 Q HN 0.831 nan 8.270 nan 0.000 0.435 38 I N 0.535 121.158 120.570 0.087 0.000 3.883 38 I HA 0.516 4.686 4.170 0.000 0.000 0.326 38 I C 0.567 176.737 176.117 0.087 0.000 1.283 38 I CA 0.069 61.443 61.300 0.123 0.000 1.161 38 I CB 0.455 38.533 38.000 0.130 0.000 1.012 38 I HN 0.579 nan 8.210 nan 0.000 0.421 39 G N 0.773 109.592 108.800 0.031 0.000 2.323 39 G HA2 0.253 4.213 3.960 0.000 0.000 0.291 39 G HA3 0.253 4.213 3.960 0.000 0.000 0.291 39 G C -2.163 172.725 174.900 -0.020 0.000 1.278 39 G CA -0.951 44.161 45.100 0.019 0.000 0.860 39 G HN 0.252 nan 8.290 nan 0.000 0.504 40 N N -0.173 118.525 118.700 -0.004 0.000 2.225 40 N HA 0.657 5.397 4.740 0.000 0.000 0.298 40 N C 0.261 175.787 175.510 0.025 0.000 1.076 40 N CA -0.229 52.817 53.050 -0.008 0.000 0.792 40 N CB 2.274 40.753 38.487 -0.013 0.000 1.498 40 N HN 0.851 nan 8.380 nan 0.000 0.474 41 T N -1.654 112.930 114.554 0.050 0.000 2.726 41 T HA -0.014 4.336 4.350 0.000 0.000 0.294 41 T C 1.070 175.837 174.700 0.111 0.000 1.013 41 T CA -0.043 62.119 62.100 0.102 0.000 0.996 41 T CB 0.320 69.268 68.868 0.135 0.000 1.016 41 T HN 0.510 nan 8.240 nan 0.000 0.529 42 Y N 0.896 121.222 120.300 0.044 0.000 2.151 42 Y HA -0.106 4.444 4.550 0.000 0.000 0.284 42 Y C 2.395 178.316 175.900 0.035 0.000 1.166 42 Y CA 2.070 60.194 58.100 0.041 0.000 1.163 42 Y CB -0.279 38.216 38.460 0.058 0.000 0.974 42 Y HN 0.800 nan 8.280 nan 0.000 0.511 43 E N -0.817 119.477 120.200 0.157 0.000 2.502 43 E HA 0.140 4.490 4.350 0.000 0.000 0.194 43 E C 1.173 177.780 176.600 0.012 0.000 1.062 43 E CA 0.465 56.907 56.400 0.070 0.000 0.867 43 E CB -0.077 29.712 29.700 0.148 0.000 0.888 43 E HN 0.654 nan 8.360 nan 0.000 0.510 44 G N 2.060 110.861 108.800 0.001 0.000 2.131 44 G HA2 -0.281 3.679 3.960 0.000 0.000 0.223 44 G HA3 -0.281 3.679 3.960 0.000 0.000 0.223 44 G C 0.045 174.960 174.900 0.025 0.000 0.990 44 G CA -0.300 44.798 45.100 -0.003 0.000 0.671 44 G HN 0.133 nan 8.290 nan 0.000 0.521 45 R N 0.988 121.519 120.500 0.052 0.000 2.457 45 R HA 0.493 4.833 4.340 0.000 0.000 0.284 45 R C -2.241 174.074 176.300 0.027 0.000 1.024 45 R CA -1.719 54.426 56.100 0.074 0.000 1.025 45 R CB 1.266 31.636 30.300 0.117 0.000 1.063 45 R HN 0.144 nan 8.270 nan 0.000 0.493 46 P HA 0.102 nan 4.420 nan 0.000 0.275 46 P C -0.568 176.505 177.300 -0.379 0.000 1.228 46 P CA 0.169 63.081 63.100 -0.313 0.000 0.786 46 P CB 0.771 32.110 31.700 -0.602 0.000 0.927 47 I N 3.141 123.498 120.570 -0.355 0.000 2.362 47 I HA 0.298 4.468 4.170 0.000 0.000 0.289 47 I C -0.310 175.664 176.117 -0.239 0.000 0.994 47 I CA -0.757 60.445 61.300 -0.163 0.000 1.158 47 I CB 0.721 38.722 38.000 0.001 0.000 1.315 47 I HN 0.254 nan 8.210 nan 0.000 0.451 48 Y N 4.957 125.239 120.300 -0.031 0.000 2.429 48 Y HA 0.627 5.177 4.550 0.000 0.000 0.342 48 Y C -0.115 175.738 175.900 -0.077 0.000 1.004 48 Y CA -1.074 56.963 58.100 -0.105 0.000 1.075 48 Y CB 1.997 40.295 38.460 -0.270 0.000 1.214 48 Y HN 0.133 nan 8.280 nan 0.000 0.455 49 V N 4.517 124.488 119.914 0.095 0.000 2.540 49 V HA 0.406 4.526 4.120 0.000 0.000 0.302 49 V C -0.437 175.642 176.094 -0.025 0.000 1.035 49 V CA -1.017 61.268 62.300 -0.026 0.000 0.873 49 V CB 1.932 33.678 31.823 -0.129 0.000 0.992 49 V HN 0.585 nan 8.190 nan 0.000 0.428 50 L N 4.491 125.674 121.223 -0.066 0.000 2.292 50 L HA 0.537 4.877 4.340 0.000 0.000 0.284 50 L C 0.130 176.860 176.870 -0.233 0.000 1.065 50 L CA -0.290 54.423 54.840 -0.212 0.000 0.806 50 L CB 1.223 43.133 42.059 -0.248 0.000 1.175 50 L HN 0.588 nan 8.230 nan 0.000 0.431 51 K N 3.617 123.796 120.400 -0.369 0.000 2.265 51 K HA 0.466 4.786 4.320 0.000 0.000 0.267 51 K C -1.505 174.748 176.600 -0.578 0.000 0.994 51 K CA -0.472 55.566 56.287 -0.415 0.000 0.860 51 K CB 0.878 33.262 32.500 -0.193 0.000 1.099 51 K HN 0.232 nan 8.250 nan 0.000 0.448 52 F N 2.192 121.961 119.950 -0.302 0.000 2.411 52 F HA 0.398 4.925 4.527 0.000 0.000 0.352 52 F C 0.308 175.966 175.800 -0.236 0.000 1.123 52 F CA -0.440 57.439 58.000 -0.203 0.000 1.044 52 F CB 2.066 41.001 39.000 -0.108 0.000 1.135 52 F HN 0.408 nan 8.300 nan 0.000 0.461 53 S N 0.586 116.236 115.700 -0.085 0.000 2.537 53 S HA 0.435 4.905 4.470 0.000 0.000 0.271 53 S C 0.193 174.708 174.600 -0.143 0.000 1.148 53 S CA -0.265 57.868 58.200 -0.111 0.000 0.868 53 S CB 1.344 64.490 63.200 -0.091 0.000 1.115 53 S HN 0.722 nan 8.310 nan 0.000 0.461 54 T N 0.299 114.761 114.554 -0.154 0.000 3.054 54 T HA 0.631 4.981 4.350 0.000 0.000 0.255 54 T C 0.971 175.636 174.700 -0.060 0.000 1.035 54 T CA 0.542 62.549 62.100 -0.155 0.000 0.941 54 T CB -0.031 68.722 68.868 -0.191 0.000 1.026 54 T HN 1.534 nan 8.240 nan 0.000 0.533 55 G N -0.654 108.124 108.800 -0.037 0.000 2.339 55 G HA2 0.496 4.456 3.960 0.000 0.000 0.275 55 G HA3 0.496 4.456 3.960 0.000 0.000 0.275 55 G C 0.017 174.923 174.900 0.010 0.000 1.323 55 G CA -0.150 44.945 45.100 -0.008 0.000 0.927 55 G HN 1.452 nan 8.290 nan 0.000 0.486 56 G N -1.411 107.398 108.800 0.016 0.000 2.741 56 G HA2 0.445 4.405 3.960 0.000 0.000 0.222 56 G HA3 0.445 4.405 3.960 0.000 0.000 0.222 56 G C 0.141 175.062 174.900 0.036 0.000 1.364 56 G CA 0.760 45.875 45.100 0.026 0.000 0.866 56 G HN 2.636 nan 8.290 nan 0.000 0.555 57 S N -1.116 114.607 115.700 0.038 0.000 2.736 57 S HA 0.666 5.136 4.470 0.000 0.000 0.285 57 S C -0.200 174.417 174.600 0.028 0.000 1.163 57 S CA 0.356 58.577 58.200 0.035 0.000 1.025 57 S CB 1.995 65.205 63.200 0.017 0.000 1.030 57 S HN 1.934 nan 8.310 nan 0.000 0.486 58 K N 0.844 121.268 120.400 0.039 0.000 3.117 58 K HA -0.156 4.164 4.320 0.000 0.000 0.269 58 K C -0.036 176.615 176.600 0.085 0.000 1.098 58 K CA 0.507 56.773 56.287 -0.036 0.000 0.785 58 K CB -1.585 30.824 32.500 -0.152 0.000 1.242 58 K HN 0.843 nan 8.250 nan 0.000 0.491 59 R N 0.912 121.507 120.500 0.159 0.000 2.811 59 R HA 0.062 4.402 4.340 0.000 0.000 0.265 59 R C -1.933 174.519 176.300 0.253 0.000 1.026 59 R CA -0.925 55.270 56.100 0.160 0.000 1.142 59 R CB 0.066 30.441 30.300 0.125 0.000 1.027 59 R HN 0.111 nan 8.270 nan 0.000 0.465 60 P HA -0.013 nan 4.420 nan 0.000 0.265 60 P C -1.310 176.152 177.300 0.271 0.000 1.187 60 P CA 0.310 63.548 63.100 0.231 0.000 0.766 60 P CB 0.913 32.708 31.700 0.158 0.000 0.820 61 A N 3.652 126.666 122.820 0.324 0.000 2.515 61 A HA 0.714 5.034 4.320 0.000 0.000 0.296 61 A C -0.855 176.926 177.584 0.328 0.000 1.094 61 A CA -0.724 51.521 52.037 0.347 0.000 0.718 61 A CB 1.303 20.632 19.000 0.548 0.000 1.307 61 A HN 0.368 nan 8.150 nan 0.000 0.408 62 I N 1.484 122.243 120.570 0.314 0.000 2.378 62 I HA 0.288 4.458 4.170 0.000 0.000 0.291 62 I C -0.672 175.664 176.117 0.365 0.000 0.992 62 I CA -0.410 61.065 61.300 0.292 0.000 1.154 62 I CB 1.307 39.409 38.000 0.171 0.000 1.315 62 I HN 0.807 nan 8.210 nan 0.000 0.448 63 W N 8.709 130.098 121.300 0.149 0.000 2.520 63 W HA 0.652 5.312 4.660 0.000 0.000 0.323 63 W C -1.815 174.632 176.519 -0.120 0.000 1.062 63 W CA -0.785 56.566 57.345 0.010 0.000 1.215 63 W CB 1.573 30.892 29.460 -0.235 0.000 1.340 63 W HN 0.329 nan 8.180 nan 0.000 0.516 64 I N 5.502 125.687 120.570 -0.641 0.000 2.534 64 I HA 0.151 4.321 4.170 0.000 0.000 0.288 64 I C -1.058 174.726 176.117 -0.555 0.000 1.077 64 I CA -0.547 60.543 61.300 -0.350 0.000 1.051 64 I CB 2.339 40.276 38.000 -0.105 0.000 1.234 64 I HN 0.365 nan 8.210 nan 0.000 0.425 65 D N 3.003 123.320 120.400 -0.138 0.000 2.575 65 D HA 0.736 5.376 4.640 0.000 0.000 0.236 65 D C -0.642 175.739 176.300 0.135 0.000 1.075 65 D CA -0.492 53.518 54.000 0.017 0.000 0.860 65 D CB 2.145 43.166 40.800 0.369 0.000 1.475 65 D HN 0.489 nan 8.370 nan 0.000 0.474 66 T N -2.541 112.076 114.554 0.105 0.000 2.901 66 T HA 0.593 4.943 4.350 0.000 0.000 0.293 66 T C 0.970 175.709 174.700 0.064 0.000 1.084 66 T CA -0.544 61.619 62.100 0.105 0.000 1.008 66 T CB 1.328 70.259 68.868 0.106 0.000 1.170 66 T HN 1.330 nan 8.240 nan 0.000 0.509 67 G N 0.598 109.431 108.800 0.056 0.000 2.179 67 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 67 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 67 G C 0.664 175.610 174.900 0.077 0.000 1.010 67 G CA 0.400 45.536 45.100 0.060 0.000 0.736 67 G HN 1.064 nan 8.290 nan 0.000 0.513 68 I N -0.564 120.008 120.570 0.003 0.000 2.361 68 I HA -0.022 4.148 4.170 0.000 0.000 0.251 68 I C 1.126 177.264 176.117 0.035 0.000 1.133 68 I CA 1.038 62.347 61.300 0.015 0.000 1.413 68 I CB 0.087 38.065 38.000 -0.035 0.000 1.073 68 I HN 0.452 nan 8.210 nan 0.000 0.424 69 H N -0.376 118.745 119.070 0.086 0.000 2.581 69 H HA 0.157 4.713 4.556 0.000 0.000 0.308 69 H C 1.466 176.895 175.328 0.169 0.000 1.040 69 H CA -0.076 56.043 56.048 0.118 0.000 1.231 69 H CB 1.185 31.024 29.762 0.129 0.000 1.396 69 H HN 0.172 nan 8.280 nan 0.000 0.467 70 S N 3.567 119.483 115.700 0.361 0.000 2.383 70 S HA -0.276 4.194 4.470 0.000 0.000 0.229 70 S C 1.916 176.832 174.600 0.528 0.000 1.030 70 S CA 1.231 59.716 58.200 0.476 0.000 1.002 70 S CB -0.147 63.399 63.200 0.577 0.000 0.829 70 S HN 0.748 nan 8.310 nan 0.000 0.467 71 R N 1.788 122.436 120.500 0.247 0.000 2.316 71 R HA 0.119 4.459 4.340 0.000 0.000 0.202 71 R C 0.271 176.617 176.300 0.077 0.000 1.029 71 R CA 0.861 56.967 56.100 0.010 0.000 1.018 71 R CB -0.604 29.498 30.300 -0.330 0.000 0.888 71 R HN 0.443 nan 8.270 nan 0.000 0.471 72 E N 1.000 121.379 120.200 0.298 0.000 2.261 72 E HA -0.027 4.323 4.350 0.000 0.000 0.308 72 E C -0.260 176.644 176.600 0.506 0.000 1.400 72 E CA -0.533 56.126 56.400 0.433 0.000 1.542 72 E CB -0.041 29.924 29.700 0.442 0.000 1.369 72 E HN 0.348 nan 8.360 nan 0.000 0.493 73 W N 0.260 121.674 121.300 0.190 0.000 2.313 73 W HA -0.214 4.446 4.660 0.000 0.000 0.293 73 W C 1.992 178.708 176.519 0.328 0.000 1.216 73 W CA 0.503 57.955 57.345 0.179 0.000 1.223 73 W CB -0.849 28.489 29.460 -0.203 0.000 1.138 73 W HN 0.260 nan 8.180 nan 0.000 0.535 74 V N 1.022 121.266 119.914 0.549 0.000 2.913 74 V HA -0.236 3.884 4.120 0.000 0.000 0.260 74 V C 2.332 178.601 176.094 0.291 0.000 1.098 74 V CA 2.576 65.161 62.300 0.475 0.000 1.121 74 V CB -0.699 31.341 31.823 0.362 0.000 0.714 74 V HN 0.349 nan 8.190 nan 0.000 0.487 75 T N -2.344 112.383 114.554 0.288 0.000 2.809 75 T HA -0.209 4.141 4.350 0.000 0.000 0.260 75 T C 1.758 176.519 174.700 0.102 0.000 1.039 75 T CA 1.456 63.672 62.100 0.194 0.000 1.141 75 T CB -0.374 68.625 68.868 0.219 0.000 0.869 75 T HN 0.473 nan 8.240 nan 0.000 0.437 76 Q N 1.590 121.451 119.800 0.102 0.000 2.124 76 Q HA 0.270 4.610 4.340 0.000 0.000 0.202 76 Q C 2.686 178.690 176.000 0.008 0.000 0.977 76 Q CA 1.608 57.401 55.803 -0.017 0.000 0.850 76 Q CB -0.768 27.841 28.738 -0.215 0.000 0.901 76 Q HN 0.730 nan 8.270 nan 0.000 0.429 77 A N -0.011 122.876 122.820 0.111 0.000 1.902 77 A HA -0.193 4.127 4.320 0.000 0.000 0.217 77 A C 2.251 179.808 177.584 -0.045 0.000 1.181 77 A CA 1.782 53.872 52.037 0.089 0.000 0.623 77 A CB -0.641 18.441 19.000 0.136 0.000 0.818 77 A HN 0.298 nan 8.150 nan 0.000 0.443 78 S N -0.456 115.154 115.700 -0.150 0.000 2.383 78 S HA -0.030 4.440 4.470 0.000 0.000 0.227 78 S C 2.072 176.148 174.600 -0.873 0.000 1.026 78 S CA 0.985 58.877 58.200 -0.512 0.000 0.981 78 S CB -0.603 62.296 63.200 -0.502 0.000 0.818 78 S HN 0.772 nan 8.310 nan 0.000 0.472 79 G N 1.458 110.000 108.800 -0.429 0.000 2.440 79 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 79 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 79 G C 1.449 176.287 174.900 -0.103 0.000 1.154 79 G CA 1.102 46.102 45.100 -0.166 0.000 0.767 79 G HN 0.424 nan 8.290 nan 0.000 0.552 80 V N -0.626 119.198 119.914 -0.149 0.000 2.343 80 V HA -0.158 3.962 4.120 0.000 0.000 0.247 80 V C 2.248 178.247 176.094 -0.158 0.000 1.051 80 V CA 1.852 63.972 62.300 -0.301 0.000 1.036 80 V CB -0.584 30.949 31.823 -0.483 0.000 0.654 80 V HN 0.626 nan 8.190 nan 0.000 0.451 81 W N 0.213 121.361 121.300 -0.253 0.000 2.358 81 W HA -0.169 4.491 4.660 0.000 0.000 0.303 81 W C 2.170 178.485 176.519 -0.341 0.000 1.208 81 W CA 1.450 58.612 57.345 -0.305 0.000 1.274 81 W CB -0.307 28.957 29.460 -0.327 0.000 1.138 81 W HN 0.247 nan 8.180 nan 0.000 0.515 82 F N 0.713 120.615 119.950 -0.080 0.000 2.126 82 F HA -0.169 4.358 4.527 0.000 0.000 0.299 82 F C 2.554 177.993 175.800 -0.602 0.000 1.096 82 F CA 1.431 59.166 58.000 -0.442 0.000 1.255 82 F CB -1.821 37.096 39.000 -0.138 0.000 0.997 82 F HN -0.016 nan 8.300 nan 0.000 0.479 83 A N -0.052 122.727 122.820 -0.068 0.000 1.883 83 A HA -0.282 4.038 4.320 0.000 0.000 0.217 83 A C 2.247 179.783 177.584 -0.080 0.000 1.186 83 A CA 2.283 54.342 52.037 0.037 0.000 0.624 83 A CB -0.767 18.503 19.000 0.450 0.000 0.822 83 A HN 0.256 nan 8.150 nan 0.000 0.444 84 K N 0.085 120.407 120.400 -0.130 0.000 2.057 84 K HA -0.144 4.176 4.320 0.000 0.000 0.206 84 K C 1.965 178.212 176.600 -0.589 0.000 1.050 84 K CA 1.977 58.098 56.287 -0.276 0.000 0.935 84 K CB -0.256 31.994 32.500 -0.416 0.000 0.715 84 K HN 0.258 nan 8.250 nan 0.000 0.439 85 K N 0.919 120.717 120.400 -1.004 0.000 2.074 85 K HA -0.059 4.261 4.320 0.000 0.000 0.209 85 K C 1.853 177.924 176.600 -0.881 0.000 1.048 85 K CA 1.807 57.375 56.287 -1.198 0.000 0.926 85 K CB -0.503 30.883 32.500 -1.857 0.000 0.713 85 K HN 0.308 nan 8.250 nan 0.000 0.444 86 I N 0.558 120.631 120.570 -0.829 0.000 2.208 86 I HA -0.314 3.856 4.170 0.000 0.000 0.245 86 I C 2.156 178.180 176.117 -0.153 0.000 1.097 86 I CA 1.934 62.885 61.300 -0.580 0.000 1.363 86 I CB -0.714 36.903 38.000 -0.638 0.000 1.051 86 I HN 0.411 nan 8.210 nan 0.000 0.413 87 T N -2.184 112.299 114.554 -0.118 0.000 2.951 87 T HA -0.121 4.229 4.350 0.000 0.000 0.268 87 T C 1.810 176.497 174.700 -0.022 0.000 1.073 87 T CA 0.702 62.816 62.100 0.023 0.000 1.134 87 T CB -0.091 68.788 68.868 0.019 0.000 0.884 87 T HN 0.253 nan 8.240 nan 0.000 0.479 88 Q N 0.952 120.655 119.800 -0.162 0.000 2.096 88 Q HA 0.000 4.340 4.340 0.000 0.000 0.197 88 Q C 1.677 177.621 176.000 -0.093 0.000 0.964 88 Q CA 1.369 57.080 55.803 -0.154 0.000 0.838 88 Q CB -0.269 28.305 28.738 -0.273 0.000 0.906 88 Q HN 0.559 nan 8.270 nan 0.000 0.444 89 D N -0.681 119.645 120.400 -0.124 0.000 2.249 89 D HA -0.063 4.577 4.640 0.000 0.000 0.205 89 D C 0.124 176.550 176.300 0.210 0.000 0.962 89 D CA 0.186 54.180 54.000 -0.009 0.000 0.860 89 D CB -0.095 40.629 40.800 -0.127 0.000 0.955 89 D HN 0.110 nan 8.370 nan 0.000 0.505 90 Y N 0.791 121.241 120.300 0.250 0.000 2.544 90 Y HA 0.305 4.855 4.550 0.000 0.000 0.330 90 Y C 1.547 177.523 175.900 0.127 0.000 1.136 90 Y CA 0.892 59.162 58.100 0.283 0.000 1.417 90 Y CB 0.406 39.020 38.460 0.257 0.000 1.229 90 Y HN 0.201 nan 8.280 nan 0.000 0.532 91 G N 4.216 112.551 108.800 -0.775 0.000 2.176 91 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 91 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 91 G C 0.799 175.576 174.900 -0.205 0.000 0.979 91 G CA 0.598 45.390 45.100 -0.514 0.000 0.641 91 G HN 0.548 nan 8.290 nan 0.000 0.530 92 Q N -0.331 119.399 119.800 -0.116 0.000 2.580 92 Q HA 0.192 4.533 4.340 0.000 0.000 0.239 92 Q C 0.449 176.434 176.000 -0.024 0.000 0.873 92 Q CA 0.835 56.606 55.803 -0.052 0.000 0.951 92 Q CB 0.291 29.013 28.738 -0.027 0.000 1.172 92 Q HN 0.573 nan 8.270 nan 0.000 0.616 93 D N 0.476 120.887 120.400 0.019 0.000 2.313 93 D HA 0.402 5.043 4.640 0.000 0.000 0.239 93 D C 0.771 177.101 176.300 0.049 0.000 1.142 93 D CA 0.175 54.210 54.000 0.057 0.000 0.847 93 D CB 1.251 42.126 40.800 0.124 0.000 1.082 93 D HN 0.156 nan 8.370 nan 0.000 0.480 94 A N 4.006 126.834 122.820 0.013 0.000 1.883 94 A HA -0.137 4.183 4.320 0.000 0.000 0.217 94 A C 2.173 179.763 177.584 0.010 0.000 1.186 94 A CA 1.932 53.964 52.037 -0.010 0.000 0.624 94 A CB -0.934 18.058 19.000 -0.014 0.000 0.822 94 A HN 0.691 nan 8.150 nan 0.000 0.444 95 A N -1.404 121.442 122.820 0.043 0.000 1.877 95 A HA -0.085 4.235 4.320 0.000 0.000 0.216 95 A C 2.133 179.762 177.584 0.075 0.000 1.186 95 A CA 1.640 53.705 52.037 0.046 0.000 0.620 95 A CB -0.737 18.295 19.000 0.054 0.000 0.822 95 A HN 0.721 nan 8.150 nan 0.000 0.443 96 F N 1.017 120.982 119.950 0.024 0.000 2.206 96 F HA -0.110 4.417 4.527 0.000 0.000 0.298 96 F C 2.440 178.302 175.800 0.103 0.000 1.090 96 F CA 1.964 60.004 58.000 0.067 0.000 1.323 96 F CB -0.253 38.828 39.000 0.134 0.000 1.028 96 F HN 0.203 nan 8.300 nan 0.000 0.492 97 T N 0.482 115.018 114.554 -0.030 0.000 2.759 97 T HA -0.212 4.138 4.350 0.000 0.000 0.269 97 T C 2.176 176.830 174.700 -0.076 0.000 1.042 97 T CA 1.318 63.352 62.100 -0.111 0.000 1.140 97 T CB -0.686 68.046 68.868 -0.227 0.000 0.864 97 T HN 0.386 nan 8.240 nan 0.000 0.455 98 A N 0.964 123.734 122.820 -0.083 0.000 1.933 98 A HA -0.001 4.319 4.320 0.000 0.000 0.218 98 A C 2.276 179.798 177.584 -0.104 0.000 1.175 98 A CA 1.099 53.096 52.037 -0.066 0.000 0.628 98 A CB -0.701 18.270 19.000 -0.048 0.000 0.814 98 A HN 0.522 nan 8.150 nan 0.000 0.444 99 I N -1.154 119.303 120.570 -0.188 0.000 2.142 99 I HA -0.222 3.948 4.170 0.000 0.000 0.240 99 I C 2.280 178.247 176.117 -0.250 0.000 1.078 99 I CA 1.186 62.354 61.300 -0.221 0.000 1.343 99 I CB -0.241 37.594 38.000 -0.276 0.000 1.046 99 I HN 0.295 nan 8.210 nan 0.000 0.405 100 L N 0.400 121.373 121.223 -0.415 0.000 2.465 100 L HA -0.130 4.210 4.340 0.000 0.000 0.224 100 L C 1.479 178.273 176.870 -0.127 0.000 1.145 100 L CA 1.629 56.289 54.840 -0.300 0.000 0.834 100 L CB -0.659 41.144 42.059 -0.427 0.000 0.944 100 L HN 0.153 nan 8.230 nan 0.000 0.451 101 D N -2.140 118.240 120.400 -0.033 0.000 2.355 101 D HA -0.067 4.573 4.640 0.000 0.000 0.218 101 D C 1.896 178.190 176.300 -0.010 0.000 1.004 101 D CA 1.078 55.089 54.000 0.018 0.000 0.880 101 D CB 0.507 41.341 40.800 0.057 0.000 0.911 101 D HN 0.315 nan 8.370 nan 0.000 0.528 102 T N -1.601 112.936 114.554 -0.029 0.000 3.028 102 T HA 0.226 4.576 4.350 0.000 0.000 0.250 102 T C 0.519 175.223 174.700 0.007 0.000 0.979 102 T CA -0.042 62.053 62.100 -0.009 0.000 1.004 102 T CB 0.251 69.113 68.868 -0.011 0.000 1.120 102 T HN -0.106 nan 8.240 nan 0.000 0.482 103 L N 1.944 123.162 121.223 -0.010 0.000 2.322 103 L HA 0.656 4.996 4.340 0.000 0.000 0.269 103 L C -0.851 176.025 176.870 0.011 0.000 1.012 103 L CA -1.283 53.575 54.840 0.029 0.000 0.815 103 L CB 1.654 43.734 42.059 0.036 0.000 1.295 103 L HN 0.072 nan 8.230 nan 0.000 0.438 104 D N 1.088 121.524 120.400 0.059 0.000 2.217 104 D HA 0.629 5.269 4.640 0.000 0.000 0.248 104 D C -0.602 175.689 176.300 -0.015 0.000 1.008 104 D CA -0.062 53.926 54.000 -0.020 0.000 0.914 104 D CB 2.233 43.016 40.800 -0.028 0.000 1.182 104 D HN 0.213 nan 8.370 nan 0.000 0.451 105 I N 1.430 121.944 120.570 -0.094 0.000 2.465 105 I HA 0.328 4.498 4.170 0.000 0.000 0.291 105 I C -0.881 175.169 176.117 -0.112 0.000 1.014 105 I CA -0.734 60.574 61.300 0.013 0.000 1.093 105 I CB 1.282 39.331 38.000 0.082 0.000 1.267 105 I HN 0.087 nan 8.210 nan 0.000 0.431 106 F N 6.661 126.689 119.950 0.131 0.000 2.444 106 F HA 0.542 5.069 4.527 0.000 0.000 0.342 106 F C -0.436 175.199 175.800 -0.275 0.000 1.121 106 F CA -0.773 57.225 58.000 -0.004 0.000 0.997 106 F CB 1.780 40.814 39.000 0.057 0.000 1.130 106 F HN 0.195 nan 8.300 nan 0.000 0.454 107 L N 3.767 124.955 121.223 -0.060 0.000 2.372 107 L HA 0.435 4.775 4.340 0.000 0.000 0.274 107 L C -0.747 175.988 176.870 -0.225 0.000 0.988 107 L CA -0.381 54.366 54.840 -0.155 0.000 0.833 107 L CB 1.619 43.774 42.059 0.161 0.000 1.236 107 L HN 0.639 nan 8.230 nan 0.000 0.410 108 E N 4.821 124.778 120.200 -0.405 0.000 2.063 108 E HA 0.264 4.615 4.350 0.000 0.000 0.265 108 E C 0.471 177.052 176.600 -0.032 0.000 0.919 108 E CA -0.174 56.112 56.400 -0.190 0.000 0.756 108 E CB 0.733 30.337 29.700 -0.159 0.000 1.120 108 E HN 0.810 nan 8.360 nan 0.000 0.414 109 I N 3.045 123.638 120.570 0.038 0.000 2.233 109 I HA -0.092 4.078 4.170 0.000 0.000 0.243 109 I C 0.496 176.621 176.117 0.013 0.000 1.093 109 I CA 0.615 61.944 61.300 0.048 0.000 1.380 109 I CB 0.371 38.419 38.000 0.079 0.000 1.067 109 I HN 0.302 nan 8.210 nan 0.000 0.413 110 V N 1.389 121.342 119.914 0.064 0.000 2.250 110 V HA 0.119 4.239 4.120 0.000 0.000 0.268 110 V C 0.879 177.041 176.094 0.113 0.000 1.043 110 V CA -0.076 62.223 62.300 -0.000 0.000 0.814 110 V CB 0.559 32.389 31.823 0.011 0.000 1.072 110 V HN 0.218 nan 8.190 nan 0.000 0.451 111 T N 1.636 116.257 114.554 0.111 0.000 3.035 111 T HA -0.056 4.294 4.350 0.000 0.000 0.268 111 T C 0.945 175.757 174.700 0.187 0.000 1.109 111 T CA 1.141 63.348 62.100 0.180 0.000 1.119 111 T CB -0.214 68.783 68.868 0.214 0.000 0.900 111 T HN 0.661 nan 8.240 nan 0.000 0.503 112 N N 0.777 119.584 118.700 0.178 0.000 2.790 112 N HA 0.188 4.928 4.740 0.000 0.000 0.256 112 N C -2.542 173.121 175.510 0.256 0.000 1.409 112 N CA -1.782 51.400 53.050 0.220 0.000 0.799 112 N CB 1.462 40.096 38.487 0.246 0.000 1.170 112 N HN -0.086 nan 8.380 nan 0.000 0.507 113 P HA -0.088 nan 4.420 nan 0.000 0.216 113 P C 0.463 177.924 177.300 0.270 0.000 1.153 113 P CA 1.008 64.255 63.100 0.245 0.000 0.848 113 P CB 0.345 32.169 31.700 0.207 0.000 0.787 114 D N -0.792 119.749 120.400 0.235 0.000 2.117 114 D HA -0.094 4.546 4.640 0.000 0.000 0.197 114 D C 2.273 178.729 176.300 0.259 0.000 0.987 114 D CA 1.694 55.820 54.000 0.211 0.000 0.829 114 D CB -1.189 39.718 40.800 0.178 0.000 0.961 114 D HN 0.142 nan 8.370 nan 0.000 0.460 115 G N -0.187 108.820 108.800 0.346 0.000 2.422 115 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 115 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 115 G C 1.556 176.793 174.900 0.561 0.000 1.146 115 G CA 0.147 45.553 45.100 0.510 0.000 0.769 115 G HN 0.278 nan 8.290 nan 0.000 0.547 116 F N 1.963 122.109 119.950 0.326 0.000 2.102 116 F HA 0.017 4.544 4.527 0.000 0.000 0.298 116 F C 2.910 178.922 175.800 0.354 0.000 1.105 116 F CA 1.249 59.446 58.000 0.327 0.000 1.239 116 F CB 0.100 39.230 39.000 0.218 0.000 0.991 116 F HN 0.243 nan 8.300 nan 0.000 0.474 117 A N -0.113 122.886 122.820 0.299 0.000 1.908 117 A HA -0.266 4.054 4.320 0.000 0.000 0.218 117 A C 2.064 179.756 177.584 0.181 0.000 1.181 117 A CA 1.642 53.770 52.037 0.152 0.000 0.627 117 A CB -1.557 17.524 19.000 0.135 0.000 0.818 117 A HN 0.563 nan 8.150 nan 0.000 0.445 118 F N 1.535 121.515 119.950 0.049 0.000 2.216 118 F HA -0.180 4.347 4.527 0.000 0.000 0.300 118 F C 2.743 178.560 175.800 0.028 0.000 1.085 118 F CA 2.029 60.005 58.000 -0.040 0.000 1.326 118 F CB -0.080 38.772 39.000 -0.247 0.000 1.027 118 F HN 0.381 nan 8.300 nan 0.000 0.497 119 T N -3.571 111.113 114.554 0.217 0.000 2.962 119 T HA -0.175 4.175 4.350 0.000 0.000 0.270 119 T C 1.762 176.448 174.700 -0.023 0.000 1.088 119 T CA 1.411 63.583 62.100 0.120 0.000 1.127 119 T CB -0.552 68.506 68.868 0.318 0.000 0.883 119 T HN 0.400 nan 8.240 nan 0.000 0.493 120 H N 0.977 120.061 119.070 0.024 0.000 2.486 120 H HA 0.192 4.748 4.556 0.000 0.000 0.287 120 H C 2.780 178.056 175.328 -0.087 0.000 1.010 120 H CA 1.506 57.544 56.048 -0.015 0.000 1.324 120 H CB 0.230 29.892 29.762 -0.166 0.000 1.446 120 H HN 0.627 nan 8.280 nan 0.000 0.537 121 S N -0.771 114.903 115.700 -0.043 0.000 2.470 121 S HA 0.018 4.488 4.470 0.000 0.000 0.222 121 S C 1.560 175.997 174.600 -0.271 0.000 1.024 121 S CA 0.981 59.103 58.200 -0.129 0.000 0.931 121 S CB 0.315 63.450 63.200 -0.108 0.000 0.791 121 S HN 0.213 nan 8.310 nan 0.000 0.513 122 T N 0.564 114.811 114.554 -0.511 0.000 3.340 122 T HA 0.314 4.664 4.350 0.000 0.000 0.272 122 T C -0.310 174.083 174.700 -0.510 0.000 0.965 122 T CA -0.121 61.591 62.100 -0.646 0.000 1.040 122 T CB -0.018 68.090 68.868 -1.267 0.000 1.183 122 T HN 0.384 nan 8.240 nan 0.000 0.478 123 N N 1.108 119.481 118.700 -0.546 0.000 2.581 123 N HA 0.312 5.052 4.740 0.000 0.000 0.279 123 N C 0.249 175.732 175.510 -0.044 0.000 1.124 123 N CA -0.388 52.563 53.050 -0.165 0.000 0.833 123 N CB 1.607 40.146 38.487 0.086 0.000 1.338 123 N HN -0.119 nan 8.380 nan 0.000 0.533 124 R N 3.082 123.502 120.500 -0.133 0.000 2.170 124 R HA 0.058 4.398 4.340 0.000 0.000 0.242 124 R C 0.896 177.062 176.300 -0.223 0.000 1.145 124 R CA 1.675 57.623 56.100 -0.254 0.000 0.984 124 R CB -0.037 30.045 30.300 -0.364 0.000 0.869 124 R HN 0.564 nan 8.270 nan 0.000 0.455 125 M N -0.551 118.996 119.600 -0.088 0.000 2.453 125 M HA 0.071 4.551 4.480 0.000 0.000 0.239 125 M C -0.374 175.907 176.300 -0.031 0.000 1.151 125 M CA -0.376 54.853 55.300 -0.118 0.000 0.989 125 M CB -0.621 31.927 32.600 -0.086 0.000 1.548 125 M HN 0.203 nan 8.290 nan 0.000 0.479 126 W N 2.126 123.417 121.300 -0.014 0.000 2.264 126 W HA -0.019 4.641 4.660 0.000 0.000 0.331 126 W C 1.041 177.576 176.519 0.027 0.000 1.364 126 W CA 0.676 58.070 57.345 0.081 0.000 1.253 126 W CB 0.610 30.256 29.460 0.311 0.000 1.215 126 W HN 0.335 nan 8.180 nan 0.000 0.561 127 R N 3.558 123.615 120.500 -0.738 0.000 2.194 127 R HA 0.075 4.415 4.340 0.000 0.000 0.194 127 R C 0.582 176.694 176.300 -0.313 0.000 0.985 127 R CA 0.271 56.092 56.100 -0.465 0.000 1.104 127 R CB 0.187 30.160 30.300 -0.545 0.000 1.092 127 R HN 0.328 nan 8.270 nan 0.000 0.555 128 K N 0.834 120.827 120.400 -0.677 0.000 2.318 128 K HA 0.109 4.429 4.320 0.000 0.000 0.243 128 K C 0.426 177.173 176.600 0.245 0.000 1.047 128 K CA 0.183 56.368 56.287 -0.171 0.000 0.937 128 K CB 0.549 32.904 32.500 -0.242 0.000 1.225 128 K HN 0.147 nan 8.250 nan 0.000 0.506 129 T N -1.024 113.673 114.554 0.238 0.000 2.753 129 T HA 0.190 4.540 4.350 0.000 0.000 0.309 129 T C 0.789 175.662 174.700 0.287 0.000 1.043 129 T CA -0.498 61.750 62.100 0.246 0.000 0.964 129 T CB 0.475 69.407 68.868 0.107 0.000 1.206 129 T HN 0.340 nan 8.240 nan 0.000 0.528 130 R N 0.501 121.047 120.500 0.077 0.000 2.613 130 R HA 0.261 4.601 4.340 0.000 0.000 0.361 130 R C 0.533 176.633 176.300 -0.333 0.000 1.072 130 R CA -0.229 55.805 56.100 -0.110 0.000 1.089 130 R CB -0.197 30.014 30.300 -0.149 0.000 1.343 130 R HN 0.850 nan 8.270 nan 0.000 0.571 131 S N 0.133 115.533 115.700 -0.500 0.000 2.576 131 S HA 0.202 4.672 4.470 0.000 0.000 0.276 131 S C -0.045 174.237 174.600 -0.530 0.000 1.339 131 S CA -0.321 57.206 58.200 -1.122 0.000 1.039 131 S CB 0.916 63.709 63.200 -0.678 0.000 0.902 131 S HN 0.241 nan 8.310 nan 0.000 0.516 132 H N 0.808 119.542 119.070 -0.560 0.000 2.502 132 H HA 0.432 4.988 4.556 0.000 0.000 0.327 132 H C 0.009 175.308 175.328 -0.048 0.000 1.099 132 H CA -0.016 55.947 56.048 -0.141 0.000 1.323 132 H CB 0.988 30.766 29.762 0.026 0.000 1.450 132 H HN 0.660 nan 8.280 nan 0.000 0.502 133 T N 2.704 117.290 114.554 0.053 0.000 2.743 133 T HA 0.484 4.835 4.350 0.000 0.000 0.292 133 T C 0.288 175.037 174.700 0.082 0.000 0.972 133 T CA -0.802 61.344 62.100 0.077 0.000 0.967 133 T CB 0.598 69.489 68.868 0.039 0.000 0.926 133 T HN 0.762 nan 8.240 nan 0.000 0.459 134 A N 2.427 125.312 122.820 0.108 0.000 2.546 134 A HA 0.495 4.815 4.320 0.000 0.000 0.243 134 A C 1.590 179.213 177.584 0.065 0.000 1.063 134 A CA 0.409 52.502 52.037 0.093 0.000 0.757 134 A CB -0.786 18.276 19.000 0.103 0.000 0.991 134 A HN 1.648 nan 8.150 nan 0.000 0.503 135 G N 0.671 109.500 108.800 0.050 0.000 2.143 135 G HA2 -0.076 3.884 3.960 0.000 0.000 0.249 135 G HA3 -0.076 3.884 3.960 0.000 0.000 0.249 135 G C 0.304 175.207 174.900 0.005 0.000 0.981 135 G CA 0.782 45.900 45.100 0.030 0.000 0.665 135 G HN 1.935 nan 8.290 nan 0.000 0.528 136 S N -1.558 114.141 115.700 -0.001 0.000 2.564 136 S HA 0.708 5.178 4.470 0.000 0.000 0.274 136 S C 0.924 175.506 174.600 -0.030 0.000 1.124 136 S CA -0.539 57.639 58.200 -0.037 0.000 0.869 136 S CB 1.346 64.492 63.200 -0.091 0.000 1.105 136 S HN 0.400 nan 8.310 nan 0.000 0.472 137 L N 1.405 122.602 121.223 -0.043 0.000 2.529 137 L HA 0.288 4.628 4.340 0.000 0.000 0.223 137 L C 0.464 177.289 176.870 -0.075 0.000 1.113 137 L CA 0.022 54.839 54.840 -0.039 0.000 0.861 137 L CB 0.141 42.185 42.059 -0.025 0.000 1.012 137 L HN 0.503 nan 8.230 nan 0.000 0.461 138 c N 0.871 119.415 118.600 -0.092 0.000 2.605 138 c HA 0.356 4.926 4.570 0.000 0.000 0.404 138 c C 0.612 174.626 174.090 -0.127 0.000 1.284 138 c CA -0.513 55.757 56.329 -0.097 0.000 2.199 138 c CB 0.296 42.734 42.510 -0.120 0.000 2.647 138 c HN 0.129 nan 8.230 nan 0.000 0.604 139 I N 2.225 122.741 120.570 -0.091 0.000 2.493 139 I HA 0.650 4.820 4.170 0.000 0.000 0.298 139 I C 0.518 176.688 176.117 0.089 0.000 0.998 139 I CA 0.405 61.618 61.300 -0.145 0.000 1.137 139 I CB 1.459 39.248 38.000 -0.352 0.000 1.310 139 I HN 0.956 nan 8.210 nan 0.000 0.445 140 G N 3.754 112.577 108.800 0.038 0.000 2.719 140 G HA2 0.005 3.965 3.960 0.000 0.000 0.686 140 G HA3 0.005 3.965 3.960 0.000 0.000 0.686 140 G C -1.403 173.594 174.900 0.162 0.000 1.201 140 G CA -1.065 44.123 45.100 0.146 0.000 0.768 140 G HN 0.500 nan 8.290 nan 0.000 0.629 141 V N 1.958 121.936 119.914 0.107 0.000 2.769 141 V HA 0.569 4.689 4.120 0.000 0.000 0.312 141 V C -0.091 176.031 176.094 0.047 0.000 1.061 141 V CA -0.615 61.724 62.300 0.066 0.000 0.931 141 V CB 1.977 33.749 31.823 -0.085 0.000 1.010 141 V HN 0.948 nan 8.190 nan 0.000 0.433 142 D N 6.016 126.444 120.400 0.047 0.000 2.344 142 D HA 0.171 4.811 4.640 0.000 0.000 0.253 142 D C -1.234 175.170 176.300 0.173 0.000 1.255 142 D CA -1.846 52.231 54.000 0.128 0.000 0.894 142 D CB 1.746 42.623 40.800 0.129 0.000 1.067 142 D HN 0.253 nan 8.370 nan 0.000 0.492 143 P HA -0.132 nan 4.420 nan 0.000 0.225 143 P C 0.597 178.114 177.300 0.363 0.000 1.148 143 P CA 0.578 63.791 63.100 0.187 0.000 0.779 143 P CB 0.393 32.200 31.700 0.178 0.000 0.780 144 N N -0.151 118.784 118.700 0.391 0.000 2.295 144 N HA 0.029 4.769 4.740 0.000 0.000 0.221 144 N C 0.824 176.573 175.510 0.399 0.000 1.129 144 N CA 0.030 53.343 53.050 0.440 0.000 0.836 144 N CB -0.178 38.531 38.487 0.370 0.000 1.040 144 N HN -0.137 nan 8.380 nan 0.000 0.494 145 R N -1.014 119.698 120.500 0.354 0.000 2.538 145 R HA 0.222 4.562 4.340 0.000 0.000 0.372 145 R C 0.403 176.888 176.300 0.307 0.000 0.950 145 R CA -0.122 56.142 56.100 0.274 0.000 1.168 145 R CB -0.502 29.901 30.300 0.171 0.000 1.542 145 R HN 0.251 nan 8.270 nan 0.000 0.536 146 N N -0.250 118.621 118.700 0.286 0.000 2.280 146 N HA 0.015 4.755 4.740 0.000 0.000 0.192 146 N C -0.604 174.856 175.510 -0.083 0.000 1.109 146 N CA -0.073 53.041 53.050 0.106 0.000 0.855 146 N CB 0.442 38.834 38.487 -0.159 0.000 0.974 146 N HN -0.020 nan 8.380 nan 0.000 0.482 147 W N 0.938 122.263 121.300 0.041 0.000 2.303 147 W HA 0.209 4.869 4.660 0.000 0.000 0.334 147 W C 0.591 177.094 176.519 -0.026 0.000 1.197 147 W CA -0.604 56.674 57.345 -0.112 0.000 1.262 147 W CB 0.347 29.774 29.460 -0.053 0.000 1.153 147 W HN -0.088 nan 8.180 nan 0.000 0.596 148 D N 1.917 122.342 120.400 0.042 0.000 2.801 148 D HA 0.366 5.006 4.640 0.000 0.000 0.232 148 D C -0.893 175.594 176.300 0.311 0.000 1.128 148 D CA 0.204 54.279 54.000 0.124 0.000 1.003 148 D CB -0.574 40.241 40.800 0.025 0.000 1.110 148 D HN 0.349 nan 8.370 nan 0.000 0.477 149 A N 0.215 123.161 122.820 0.210 0.000 2.530 149 A HA 0.579 4.899 4.320 0.000 0.000 0.279 149 A C 0.950 178.262 177.584 -0.454 0.000 1.109 149 A CA -0.258 51.761 52.037 -0.031 0.000 0.763 149 A CB 0.892 19.980 19.000 0.147 0.000 1.257 149 A HN 0.343 nan 8.150 nan 0.000 0.424 150 G N 1.101 109.472 108.800 -0.716 0.000 2.203 150 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 150 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 150 G C 0.161 174.911 174.900 -0.250 0.000 1.012 150 G CA 0.517 45.156 45.100 -0.768 0.000 0.749 150 G HN 1.766 nan 8.290 nan 0.000 0.512 151 F N 1.007 120.828 119.950 -0.214 0.000 2.623 151 F HA 0.369 4.897 4.527 0.000 0.000 0.383 151 F C 1.565 177.246 175.800 -0.198 0.000 1.077 151 F CA 1.439 59.345 58.000 -0.157 0.000 1.268 151 F CB 0.416 39.339 39.000 -0.128 0.000 1.053 151 F HN 1.106 nan 8.300 nan 0.000 0.571 152 G N 5.142 113.102 108.800 -1.401 0.000 2.168 152 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 152 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 152 G C 0.054 174.691 174.900 -0.439 0.000 0.977 152 G CA 0.390 44.751 45.100 -1.233 0.000 0.659 152 G HN 0.713 nan 8.290 nan 0.000 0.533 153 L N -0.087 120.983 121.223 -0.255 0.000 2.544 153 L HA 0.643 4.983 4.340 0.000 0.000 0.256 153 L C 1.541 178.394 176.870 -0.028 0.000 1.097 153 L CA -0.497 54.292 54.840 -0.085 0.000 0.812 153 L CB 0.686 42.733 42.059 -0.020 0.000 1.440 153 L HN 0.164 nan 8.230 nan 0.000 0.496 154 S N -0.194 115.513 115.700 0.012 0.000 2.593 154 S HA 0.244 4.714 4.470 0.000 0.000 0.300 154 S C 0.696 175.318 174.600 0.036 0.000 1.267 154 S CA 0.842 59.054 58.200 0.020 0.000 1.065 154 S CB -0.243 62.971 63.200 0.023 0.000 0.807 154 S HN 0.938 nan 8.310 nan 0.000 0.499 155 G N 2.104 110.914 108.800 0.017 0.000 2.164 155 G HA2 0.297 4.257 3.960 0.000 0.000 0.154 155 G HA3 0.297 4.257 3.960 0.000 0.000 0.154 155 G C -0.104 174.806 174.900 0.017 0.000 1.014 155 G CA -0.205 44.909 45.100 0.023 0.000 0.683 155 G HN 1.473 nan 8.290 nan 0.000 0.500 156 A N -1.122 121.706 122.820 0.014 0.000 2.581 156 A HA 0.957 5.277 4.320 0.000 0.000 0.290 156 A C -0.404 177.183 177.584 0.006 0.000 1.119 156 A CA 0.433 52.487 52.037 0.028 0.000 0.670 156 A CB 1.148 20.203 19.000 0.091 0.000 1.280 156 A HN 1.680 nan 8.150 nan 0.000 0.425 157 S N -0.778 114.877 115.700 -0.075 0.000 2.532 157 S HA 0.562 5.032 4.470 0.000 0.000 0.301 157 S C 0.818 175.201 174.600 -0.362 0.000 1.083 157 S CA 0.288 58.410 58.200 -0.130 0.000 1.025 157 S CB 1.396 64.546 63.200 -0.082 0.000 1.056 157 S HN 1.761 nan 8.310 nan 0.000 0.494 158 S N 2.668 118.245 115.700 -0.206 0.000 2.556 158 S HA 0.139 4.609 4.470 0.000 0.000 0.216 158 S C 0.373 174.949 174.600 -0.040 0.000 0.970 158 S CA -0.331 57.779 58.200 -0.150 0.000 0.912 158 S CB -0.727 62.513 63.200 0.067 0.000 0.790 158 S HN 0.764 nan 8.310 nan 0.000 0.504 159 N N 2.353 120.984 118.700 -0.115 0.000 2.411 159 N HA 0.243 4.983 4.740 0.000 0.000 0.259 159 N C -2.116 173.079 175.510 -0.525 0.000 1.103 159 N CA -1.924 50.990 53.050 -0.226 0.000 0.954 159 N CB 1.154 39.552 38.487 -0.149 0.000 1.085 159 N HN -0.065 nan 8.380 nan 0.000 0.485 160 P HA -0.131 nan 4.420 nan 0.000 0.218 160 P C 0.525 177.449 177.300 -0.627 0.000 1.146 160 P CA 0.964 63.248 63.100 -1.360 0.000 0.813 160 P CB 0.203 31.429 31.700 -0.790 0.000 0.778 161 c N -2.168 116.220 118.600 -0.353 0.000 2.539 161 c HA 0.139 4.709 4.570 0.000 0.000 0.268 161 c C 1.594 175.596 174.090 -0.147 0.000 1.395 161 c CA -0.149 56.067 56.329 -0.189 0.000 1.757 161 c CB -1.474 40.956 42.510 -0.133 0.000 1.851 161 c HN 0.225 nan 8.230 nan 0.000 0.545 162 S N 1.057 116.665 115.700 -0.153 0.000 2.572 162 S HA 0.028 4.498 4.470 0.000 0.000 0.279 162 S C 1.210 175.756 174.600 -0.091 0.000 1.341 162 S CA -0.038 58.101 58.200 -0.102 0.000 1.043 162 S CB 0.474 63.625 63.200 -0.082 0.000 0.887 162 S HN 0.437 nan 8.310 nan 0.000 0.516 163 E N 1.890 122.019 120.200 -0.119 0.000 2.338 163 E HA -0.065 4.285 4.350 0.000 0.000 0.197 163 E C 1.322 177.858 176.600 -0.107 0.000 1.007 163 E CA 1.221 57.522 56.400 -0.165 0.000 0.849 163 E CB -0.182 29.409 29.700 -0.181 0.000 0.774 163 E HN 0.839 nan 8.360 nan 0.000 0.506 164 T N -2.183 112.337 114.554 -0.057 0.000 3.248 164 T HA 0.052 4.402 4.350 0.000 0.000 0.271 164 T C 0.183 174.888 174.700 0.008 0.000 1.005 164 T CA -0.679 61.411 62.100 -0.017 0.000 0.902 164 T CB -0.645 68.198 68.868 -0.041 0.000 1.102 164 T HN -0.061 nan 8.240 nan 0.000 0.548 165 Y N 4.438 124.654 120.300 -0.140 0.000 2.632 165 Y HA 0.145 4.695 4.550 0.000 0.000 0.329 165 Y C 1.279 177.105 175.900 -0.123 0.000 1.174 165 Y CA -0.818 57.156 58.100 -0.211 0.000 1.469 165 Y CB 0.393 38.751 38.460 -0.171 0.000 1.242 165 Y HN 0.495 nan 8.280 nan 0.000 0.540 166 H N 3.553 122.390 119.070 -0.387 0.000 2.551 166 H HA 0.423 4.979 4.556 0.000 0.000 0.266 166 H C 1.036 176.081 175.328 -0.472 0.000 0.977 166 H CA -0.320 55.508 56.048 -0.366 0.000 1.163 166 H CB -0.438 29.080 29.762 -0.407 0.000 1.381 166 H HN 0.901 nan 8.280 nan 0.000 0.581 167 G N 0.454 108.614 108.800 -1.067 0.000 2.712 167 G HA2 -0.229 3.731 3.960 0.000 0.000 0.683 167 G HA3 -0.229 3.731 3.960 0.000 0.000 0.683 167 G C 0.328 175.177 174.900 -0.085 0.000 1.320 167 G CA -0.184 44.496 45.100 -0.700 0.000 0.847 167 G HN 0.194 nan 8.290 nan 0.000 0.553 168 K N -0.575 119.788 120.400 -0.063 0.000 2.296 168 K HA 0.186 4.506 4.320 0.000 0.000 0.200 168 K C 0.889 177.670 176.600 0.303 0.000 1.048 168 K CA 2.049 58.450 56.287 0.190 0.000 0.966 168 K CB -0.302 32.355 32.500 0.262 0.000 0.754 168 K HN 0.874 nan 8.250 nan 0.000 0.466 169 F N -2.823 117.147 119.950 0.034 0.000 2.719 169 F HA 0.566 5.093 4.527 0.000 0.000 0.309 169 F C -1.016 174.295 175.800 -0.815 0.000 1.138 169 F CA -2.061 55.753 58.000 -0.310 0.000 0.943 169 F CB 0.444 39.320 39.000 -0.207 0.000 1.304 169 F HN -0.196 nan 8.300 nan 0.000 0.445 170 A N 1.554 123.574 122.820 -1.334 0.000 2.531 170 A HA 0.341 4.661 4.320 0.000 0.000 0.236 170 A C 0.554 177.830 177.584 -0.512 0.000 1.062 170 A CA 0.537 51.880 52.037 -1.155 0.000 0.760 170 A CB -0.958 17.482 19.000 -0.933 0.000 0.995 170 A HN 1.162 nan 8.150 nan 0.000 0.501 171 N N 0.033 118.408 118.700 -0.542 0.000 2.800 171 N HA -0.270 4.470 4.740 0.000 0.000 0.250 171 N C 1.138 176.443 175.510 -0.342 0.000 1.078 171 N CA 0.742 53.517 53.050 -0.458 0.000 0.804 171 N CB -1.381 36.892 38.487 -0.356 0.000 1.135 171 N HN 0.965 nan 8.380 nan 0.000 0.565 172 S N -0.458 114.899 115.700 -0.572 0.000 2.399 172 S HA -0.136 4.334 4.470 0.000 0.000 0.231 172 S C 0.646 175.060 174.600 -0.310 0.000 1.022 172 S CA 0.853 58.628 58.200 -0.708 0.000 0.983 172 S CB 0.173 62.599 63.200 -1.290 0.000 0.803 172 S HN 0.210 nan 8.310 nan 0.000 0.480 173 E N 1.513 121.541 120.200 -0.288 0.000 2.223 173 E HA 0.223 4.573 4.350 0.000 0.000 0.282 173 E C 0.919 177.444 176.600 -0.125 0.000 1.046 173 E CA -0.175 56.131 56.400 -0.156 0.000 0.857 173 E CB 1.565 31.177 29.700 -0.146 0.000 1.055 173 E HN 0.111 nan 8.360 nan 0.000 0.409 174 V N 3.755 123.655 119.914 -0.023 0.000 2.568 174 V HA -0.293 3.827 4.120 0.000 0.000 0.253 174 V C 1.325 177.405 176.094 -0.024 0.000 1.072 174 V CA 2.025 64.317 62.300 -0.013 0.000 1.084 174 V CB -0.023 31.826 31.823 0.044 0.000 0.676 174 V HN 0.533 nan 8.190 nan 0.000 0.469 175 E N -0.351 119.848 120.200 -0.003 0.000 2.150 175 E HA -0.128 4.222 4.350 0.000 0.000 0.193 175 E C 2.028 178.606 176.600 -0.036 0.000 0.985 175 E CA 1.484 57.901 56.400 0.030 0.000 0.814 175 E CB -0.219 29.530 29.700 0.082 0.000 0.752 175 E HN 0.557 nan 8.360 nan 0.000 0.466 176 V N 0.394 120.182 119.914 -0.211 0.000 2.379 176 V HA -0.126 3.994 4.120 0.000 0.000 0.243 176 V C 2.095 177.858 176.094 -0.550 0.000 1.035 176 V CA 1.269 63.236 62.300 -0.555 0.000 1.035 176 V CB -0.268 31.003 31.823 -0.919 0.000 0.673 176 V HN 0.097 nan 8.190 nan 0.000 0.457 177 K N 1.015 121.185 120.400 -0.383 0.000 2.103 177 K HA -0.136 4.184 4.320 0.000 0.000 0.207 177 K C 2.232 178.749 176.600 -0.139 0.000 1.048 177 K CA 1.877 57.997 56.287 -0.279 0.000 0.930 177 K CB -0.650 31.748 32.500 -0.170 0.000 0.716 177 K HN 0.400 nan 8.250 nan 0.000 0.444 178 S N 0.258 115.919 115.700 -0.064 0.000 2.382 178 S HA -0.072 4.398 4.470 0.000 0.000 0.228 178 S C 1.847 176.508 174.600 0.102 0.000 1.027 178 S CA 1.441 59.664 58.200 0.038 0.000 0.991 178 S CB -0.289 62.949 63.200 0.063 0.000 0.823 178 S HN 0.296 nan 8.310 nan 0.000 0.469 179 I N 0.714 121.331 120.570 0.077 0.000 2.286 179 I HA -0.095 4.075 4.170 0.000 0.000 0.245 179 I C 2.159 178.366 176.117 0.150 0.000 1.104 179 I CA 0.634 62.026 61.300 0.154 0.000 1.397 179 I CB -0.422 37.753 38.000 0.291 0.000 1.072 179 I HN 0.125 nan 8.210 nan 0.000 0.417 180 V N 1.080 120.975 119.914 -0.033 0.000 2.287 180 V HA -0.323 3.797 4.120 0.000 0.000 0.248 180 V C 2.102 178.265 176.094 0.115 0.000 1.053 180 V CA 2.140 64.392 62.300 -0.080 0.000 1.027 180 V CB -0.639 30.921 31.823 -0.438 0.000 0.646 180 V HN 0.405 nan 8.190 nan 0.000 0.447 181 D N -0.740 119.703 120.400 0.071 0.000 2.117 181 D HA -0.182 4.458 4.640 0.000 0.000 0.197 181 D C 1.864 178.253 176.300 0.148 0.000 0.987 181 D CA 1.353 55.413 54.000 0.100 0.000 0.829 181 D CB -0.343 40.503 40.800 0.077 0.000 0.961 181 D HN 0.482 nan 8.370 nan 0.000 0.460 182 F N 1.327 121.316 119.950 0.066 0.000 2.102 182 F HA -0.208 4.319 4.527 0.000 0.000 0.298 182 F C 2.194 178.041 175.800 0.079 0.000 1.105 182 F CA 1.048 59.093 58.000 0.075 0.000 1.239 182 F CB -0.234 38.820 39.000 0.090 0.000 0.991 182 F HN -0.220 nan 8.300 nan 0.000 0.474 183 V N 1.003 121.039 119.914 0.204 0.000 2.287 183 V HA -0.331 3.789 4.120 0.000 0.000 0.248 183 V C 2.329 178.466 176.094 0.071 0.000 1.053 183 V CA 2.387 64.769 62.300 0.137 0.000 1.027 183 V CB -0.719 31.282 31.823 0.296 0.000 0.646 183 V HN 0.313 nan 8.190 nan 0.000 0.447 184 K N -0.359 120.116 120.400 0.124 0.000 2.097 184 K HA -0.181 4.139 4.320 0.000 0.000 0.205 184 K C 2.059 178.663 176.600 0.006 0.000 1.050 184 K CA 1.445 57.781 56.287 0.082 0.000 0.938 184 K CB -0.340 32.237 32.500 0.129 0.000 0.718 184 K HN 0.462 nan 8.250 nan 0.000 0.442 185 D N 0.724 121.102 120.400 -0.037 0.000 2.117 185 D HA -0.185 4.455 4.640 0.000 0.000 0.198 185 D C 1.863 178.077 176.300 -0.144 0.000 0.982 185 D CA 1.270 55.221 54.000 -0.083 0.000 0.828 185 D CB 0.116 40.864 40.800 -0.087 0.000 0.967 185 D HN 0.289 nan 8.370 nan 0.000 0.464 186 H N -0.689 118.171 119.070 -0.349 0.000 2.276 186 H HA -0.020 4.536 4.556 0.000 0.000 0.301 186 H C 1.550 176.791 175.328 -0.146 0.000 1.073 186 H CA 3.166 59.008 56.048 -0.345 0.000 1.311 186 H CB -0.328 29.082 29.762 -0.587 0.000 1.379 186 H HN 0.277 nan 8.280 nan 0.000 0.494 187 G N -0.220 108.625 108.800 0.074 0.000 2.212 187 G HA2 -0.364 3.596 3.960 0.000 0.000 0.266 187 G HA3 -0.364 3.596 3.960 0.000 0.000 0.266 187 G C 0.745 175.727 174.900 0.136 0.000 0.978 187 G CA 0.770 45.905 45.100 0.058 0.000 0.632 187 G HN 0.589 nan 8.290 nan 0.000 0.537 188 N N -0.046 118.887 118.700 0.388 0.000 2.433 188 N HA 0.364 5.104 4.740 0.000 0.000 0.270 188 N C 0.076 175.811 175.510 0.376 0.000 1.354 188 N CA -0.373 52.873 53.050 0.327 0.000 0.889 188 N CB 0.090 38.711 38.487 0.224 0.000 1.285 188 N HN 0.397 nan 8.380 nan 0.000 0.503 189 I N 1.051 121.785 120.570 0.273 0.000 2.396 189 I HA 0.115 4.285 4.170 0.000 0.000 0.289 189 I C 1.158 177.414 176.117 0.233 0.000 1.056 189 I CA -0.262 61.169 61.300 0.218 0.000 1.365 189 I CB 1.113 39.239 38.000 0.210 0.000 1.407 189 I HN -0.110 nan 8.210 nan 0.000 0.509 190 K N 4.926 125.487 120.400 0.268 0.000 2.308 190 K HA 0.352 4.672 4.320 0.000 0.000 0.197 190 K C 0.249 177.071 176.600 0.370 0.000 1.049 190 K CA 0.308 56.763 56.287 0.279 0.000 0.991 190 K CB 0.568 33.234 32.500 0.276 0.000 0.836 190 K HN 0.645 nan 8.250 nan 0.000 0.500 191 A N 0.858 123.912 122.820 0.391 0.000 2.449 191 A HA 0.674 4.994 4.320 0.000 0.000 0.302 191 A C -1.756 176.134 177.584 0.508 0.000 1.048 191 A CA -0.583 51.733 52.037 0.465 0.000 0.708 191 A CB 1.147 20.395 19.000 0.414 0.000 1.274 191 A HN 0.098 nan 8.150 nan 0.000 0.410 192 F N 2.484 122.655 119.950 0.369 0.000 2.539 192 F HA 0.697 5.224 4.527 0.000 0.000 0.328 192 F C -1.180 174.888 175.800 0.447 0.000 1.148 192 F CA -0.861 57.384 58.000 0.407 0.000 0.940 192 F CB 1.318 40.444 39.000 0.210 0.000 1.194 192 F HN 0.421 nan 8.300 nan 0.000 0.438 193 I N 4.753 125.622 120.570 0.499 0.000 2.410 193 I HA 0.298 4.468 4.170 0.000 0.000 0.286 193 I C -0.382 176.024 176.117 0.482 0.000 1.009 193 I CA -0.650 60.971 61.300 0.535 0.000 1.111 193 I CB 1.800 40.064 38.000 0.441 0.000 1.262 193 I HN 0.469 nan 8.210 nan 0.000 0.443 194 S N 7.484 123.533 115.700 0.582 0.000 2.438 194 S HA 0.616 5.086 4.470 0.000 0.000 0.316 194 S C -0.446 174.482 174.600 0.547 0.000 1.084 194 S CA -0.506 58.015 58.200 0.535 0.000 1.107 194 S CB 0.360 63.903 63.200 0.571 0.000 0.981 194 S HN 0.425 nan 8.310 nan 0.000 0.466 195 I N 6.167 126.991 120.570 0.422 0.000 2.331 195 I HA 0.440 4.610 4.170 0.000 0.000 0.292 195 I C 0.493 176.802 176.117 0.320 0.000 0.998 195 I CA -0.556 61.006 61.300 0.436 0.000 1.267 195 I CB 0.926 39.128 38.000 0.337 0.000 1.386 195 I HN 0.620 nan 8.210 nan 0.000 0.476 196 H N 3.274 122.551 119.070 0.345 0.000 2.906 196 H HA 0.651 5.207 4.556 0.000 0.000 0.337 196 H C -0.721 174.808 175.328 0.336 0.000 1.257 196 H CA -0.798 55.449 56.048 0.332 0.000 1.192 196 H CB 2.457 32.407 29.762 0.314 0.000 1.912 196 H HN 0.606 nan 8.280 nan 0.000 0.573 197 S N 0.111 116.113 115.700 0.503 0.000 2.556 197 S HA 0.512 4.982 4.470 0.000 0.000 0.271 197 S C -1.438 173.408 174.600 0.410 0.000 1.135 197 S CA -0.888 57.562 58.200 0.417 0.000 0.858 197 S CB 1.827 65.280 63.200 0.423 0.000 1.114 197 S HN 0.638 nan 8.310 nan 0.000 0.468 198 Y N -0.901 119.457 120.300 0.096 0.000 2.659 198 Y HA 0.929 5.479 4.550 0.000 0.000 0.333 198 Y C 0.661 176.523 175.900 -0.062 0.000 1.064 198 Y CA -0.816 57.279 58.100 -0.007 0.000 1.141 198 Y CB 1.356 39.732 38.460 -0.140 0.000 1.316 198 Y HN 0.750 nan 8.280 nan 0.000 0.509 199 S N -1.659 114.053 115.700 0.019 0.000 4.424 199 S HA -0.119 4.351 4.470 0.000 0.000 0.062 199 S C -0.563 173.899 174.600 -0.230 0.000 0.840 199 S CA 0.065 58.202 58.200 -0.104 0.000 1.089 199 S CB -0.819 62.246 63.200 -0.226 0.000 0.540 199 S HN 0.783 nan 8.310 nan 0.000 0.778 200 Q N 0.505 120.048 119.800 -0.429 0.000 2.451 200 Q HA -0.155 4.185 4.340 0.000 0.000 0.334 200 Q C -1.110 174.290 176.000 -1.000 0.000 1.462 200 Q CA 0.888 55.945 55.803 -1.243 0.000 0.876 200 Q CB -1.372 26.874 28.738 -0.821 0.000 1.125 200 Q HN 0.624 nan 8.270 nan 0.000 0.358 201 L N 0.679 121.578 121.223 -0.540 0.000 2.393 201 L HA 0.751 5.091 4.340 0.000 0.000 0.260 201 L C -0.963 176.038 176.870 0.218 0.000 1.002 201 L CA -1.223 53.580 54.840 -0.060 0.000 0.818 201 L CB 1.654 43.654 42.059 -0.099 0.000 1.369 201 L HN 0.166 nan 8.230 nan 0.000 0.412 202 L N 2.714 124.050 121.223 0.188 0.000 2.376 202 L HA 0.704 5.044 4.340 0.000 0.000 0.275 202 L C -1.043 175.850 176.870 0.038 0.000 0.987 202 L CA -0.047 54.767 54.840 -0.044 0.000 0.828 202 L CB 1.533 43.479 42.059 -0.187 0.000 1.249 202 L HN 0.560 nan 8.230 nan 0.000 0.409 203 M N 4.875 124.489 119.600 0.023 0.000 2.644 203 M HA 0.566 5.046 4.480 0.000 0.000 0.304 203 M C -1.355 174.972 176.300 0.045 0.000 1.215 203 M CA -0.668 54.597 55.300 -0.058 0.000 0.871 203 M CB 2.362 34.870 32.600 -0.154 0.000 1.740 203 M HN 0.584 nan 8.290 nan 0.000 0.464 204 Y N -1.681 118.587 120.300 -0.053 0.000 2.693 204 Y HA 0.868 5.418 4.550 0.000 0.000 0.331 204 Y C -3.012 172.703 175.900 -0.308 0.000 1.092 204 Y CA -3.227 54.704 58.100 -0.281 0.000 1.131 204 Y CB -0.488 37.725 38.460 -0.412 0.000 1.318 204 Y HN 0.337 nan 8.280 nan 0.000 0.510 205 P HA 0.126 nan 4.420 nan 0.000 0.270 205 P C -1.474 175.550 177.300 -0.460 0.000 1.223 205 P CA 0.322 63.126 63.100 -0.494 0.000 0.785 205 P CB 0.302 31.372 31.700 -1.050 0.000 0.923 206 Y N -0.949 119.257 120.300 -0.157 0.000 2.528 206 Y HA 0.513 5.063 4.550 0.000 0.000 0.335 206 Y C 1.730 177.564 175.900 -0.110 0.000 1.093 206 Y CA -0.218 57.795 58.100 -0.144 0.000 1.134 206 Y CB 1.306 39.609 38.460 -0.262 0.000 1.253 206 Y HN 0.393 nan 8.280 nan 0.000 0.478 207 G N -0.210 108.700 108.800 0.182 0.000 2.673 207 G HA2 -0.154 3.806 3.960 0.000 0.000 0.208 207 G HA3 -0.154 3.806 3.960 0.000 0.000 0.208 207 G C 1.015 176.020 174.900 0.175 0.000 1.128 207 G CA 0.307 45.490 45.100 0.139 0.000 0.805 207 G HN 0.794 nan 8.290 nan 0.000 0.526 208 Y N 1.499 121.861 120.300 0.103 0.000 2.519 208 Y HA 0.406 4.956 4.550 0.000 0.000 0.287 208 Y C 0.748 176.654 175.900 0.011 0.000 1.128 208 Y CA -0.016 58.115 58.100 0.050 0.000 1.282 208 Y CB 0.044 38.528 38.460 0.039 0.000 1.027 208 Y HN 0.178 nan 8.280 nan 0.000 0.551 209 K N -0.791 119.295 120.400 -0.523 0.000 2.512 209 K HA 0.403 4.723 4.320 0.000 0.000 0.263 209 K C 0.247 176.712 176.600 -0.225 0.000 0.966 209 K CA -0.117 55.911 56.287 -0.431 0.000 0.851 209 K CB 1.556 33.611 32.500 -0.742 0.000 1.395 209 K HN -0.025 nan 8.250 nan 0.000 0.440 210 T N -2.906 111.567 114.554 -0.135 0.000 3.055 210 T HA -0.086 4.265 4.350 0.000 0.000 0.265 210 T C 0.516 175.189 174.700 -0.044 0.000 1.111 210 T CA 0.342 62.402 62.100 -0.066 0.000 1.118 210 T CB -0.202 68.639 68.868 -0.044 0.000 0.909 210 T HN 0.702 nan 8.240 nan 0.000 0.501 211 E N 3.255 123.409 120.200 -0.077 0.000 2.480 211 E HA 0.095 4.445 4.350 0.000 0.000 0.258 211 E C -2.443 174.202 176.600 0.076 0.000 0.984 211 E CA -1.705 54.679 56.400 -0.026 0.000 0.930 211 E CB 0.333 29.986 29.700 -0.079 0.000 0.936 211 E HN 0.211 nan 8.360 nan 0.000 0.466 212 P HA -0.050 nan 4.420 nan 0.000 0.269 212 P C -0.734 176.613 177.300 0.079 0.000 1.209 212 P CA -0.288 62.850 63.100 0.063 0.000 0.776 212 P CB 0.841 32.560 31.700 0.032 0.000 0.876 213 V N 5.895 125.765 119.914 -0.073 0.000 2.715 213 V HA 0.036 4.156 4.120 0.000 0.000 0.299 213 V C -1.272 174.753 176.094 -0.115 0.000 1.054 213 V CA -1.322 60.810 62.300 -0.280 0.000 1.077 213 V CB 0.836 32.191 31.823 -0.779 0.000 0.972 213 V HN 0.582 nan 8.190 nan 0.000 0.484 214 P HA -0.113 nan 4.420 nan 0.000 0.216 214 P C 0.562 177.857 177.300 -0.008 0.000 1.150 214 P CA 1.409 64.536 63.100 0.045 0.000 0.843 214 P CB 0.128 31.906 31.700 0.129 0.000 0.787 215 D N -1.321 119.051 120.400 -0.046 0.000 2.460 215 D HA -0.008 4.633 4.640 0.000 0.000 0.229 215 D C 1.576 177.751 176.300 -0.209 0.000 1.170 215 D CA 0.075 54.019 54.000 -0.093 0.000 0.827 215 D CB 0.002 40.758 40.800 -0.073 0.000 0.973 215 D HN 0.313 nan 8.370 nan 0.000 0.496 216 Q N 1.057 120.729 119.800 -0.213 0.000 2.077 216 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 216 Q C 1.507 177.349 176.000 -0.262 0.000 0.989 216 Q CA 1.916 57.548 55.803 -0.285 0.000 0.853 216 Q CB 0.123 28.791 28.738 -0.117 0.000 0.907 216 Q HN 0.116 nan 8.270 nan 0.000 0.418 217 D N -0.349 119.973 120.400 -0.129 0.000 2.104 217 D HA -0.231 4.409 4.640 0.000 0.000 0.194 217 D C 1.809 178.045 176.300 -0.105 0.000 0.994 217 D CA 1.644 55.594 54.000 -0.084 0.000 0.830 217 D CB -0.093 40.688 40.800 -0.032 0.000 0.959 217 D HN 0.444 nan 8.370 nan 0.000 0.452 218 E N -0.464 119.675 120.200 -0.100 0.000 2.072 218 E HA -0.145 4.205 4.350 0.000 0.000 0.191 218 E C 2.254 178.763 176.600 -0.152 0.000 0.985 218 E CA 0.688 57.045 56.400 -0.072 0.000 0.801 218 E CB -0.088 29.618 29.700 0.010 0.000 0.750 218 E HN 0.372 nan 8.360 nan 0.000 0.452 219 L N 0.491 121.555 121.223 -0.266 0.000 2.141 219 L HA -0.133 4.207 4.340 0.000 0.000 0.209 219 L C 2.225 178.875 176.870 -0.368 0.000 1.094 219 L CA 1.275 55.914 54.840 -0.335 0.000 0.763 219 L CB -0.317 41.318 42.059 -0.707 0.000 0.908 219 L HN 0.204 nan 8.230 nan 0.000 0.437 220 D N -0.133 120.009 120.400 -0.430 0.000 2.123 220 D HA -0.214 4.426 4.640 0.000 0.000 0.200 220 D C 2.326 178.566 176.300 -0.098 0.000 0.976 220 D CA 1.100 55.030 54.000 -0.117 0.000 0.831 220 D CB 0.170 40.993 40.800 0.039 0.000 0.974 220 D HN 0.406 nan 8.370 nan 0.000 0.469 221 Q N -0.182 119.550 119.800 -0.113 0.000 2.119 221 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 221 Q C 2.173 178.055 176.000 -0.196 0.000 0.972 221 Q CA 0.838 56.572 55.803 -0.117 0.000 0.847 221 Q CB -0.418 28.282 28.738 -0.064 0.000 0.903 221 Q HN 0.312 nan 8.270 nan 0.000 0.433 222 L N 1.355 122.439 121.223 -0.232 0.000 2.093 222 L HA -0.070 4.270 4.340 0.000 0.000 0.208 222 L C 2.116 178.791 176.870 -0.324 0.000 1.085 222 L CA 1.837 56.489 54.840 -0.313 0.000 0.755 222 L CB -0.640 41.179 42.059 -0.400 0.000 0.904 222 L HN 0.143 nan 8.230 nan 0.000 0.435 223 S N -0.344 115.185 115.700 -0.285 0.000 2.368 223 S HA -0.242 4.228 4.470 0.000 0.000 0.225 223 S C 1.959 176.165 174.600 -0.657 0.000 1.030 223 S CA 1.634 59.599 58.200 -0.391 0.000 0.999 223 S CB -0.338 62.763 63.200 -0.165 0.000 0.844 223 S HN 0.474 nan 8.310 nan 0.000 0.459 224 K N 1.352 121.256 120.400 -0.826 0.000 2.032 224 K HA -0.096 4.224 4.320 0.000 0.000 0.209 224 K C 2.224 178.635 176.600 -0.314 0.000 1.048 224 K CA 1.270 57.143 56.287 -0.689 0.000 0.927 224 K CB -0.357 31.918 32.500 -0.374 0.000 0.712 224 K HN 0.304 nan 8.250 nan 0.000 0.441 225 A N 0.875 123.544 122.820 -0.253 0.000 1.933 225 A HA -0.086 4.234 4.320 0.000 0.000 0.218 225 A C 2.290 179.767 177.584 -0.179 0.000 1.175 225 A CA 1.817 53.751 52.037 -0.170 0.000 0.628 225 A CB -0.718 18.195 19.000 -0.144 0.000 0.814 225 A HN 0.493 nan 8.150 nan 0.000 0.444 226 A N -0.049 122.627 122.820 -0.240 0.000 1.898 226 A HA 0.010 4.330 4.320 0.000 0.000 0.216 226 A C 2.298 179.778 177.584 -0.174 0.000 1.181 226 A CA 2.075 53.980 52.037 -0.220 0.000 0.620 226 A CB -1.169 17.651 19.000 -0.300 0.000 0.819 226 A HN 1.146 nan 8.150 nan 0.000 0.442 227 V N -3.021 116.789 119.914 -0.172 0.000 2.667 227 V HA -0.108 4.012 4.120 0.000 0.000 0.252 227 V C 2.075 178.136 176.094 -0.056 0.000 1.065 227 V CA 2.486 64.729 62.300 -0.095 0.000 1.083 227 V CB -1.575 30.286 31.823 0.064 0.000 0.692 227 V HN 0.384 nan 8.190 nan 0.000 0.468 228 T N 1.244 115.760 114.554 -0.063 0.000 2.777 228 T HA 0.028 4.378 4.350 0.000 0.000 0.266 228 T C 2.196 176.865 174.700 -0.052 0.000 1.040 228 T CA 1.881 63.960 62.100 -0.035 0.000 1.141 228 T CB -0.486 68.359 68.868 -0.038 0.000 0.868 228 T HN 0.738 nan 8.240 nan 0.000 0.444 229 A N 1.248 124.019 122.820 -0.081 0.000 1.902 229 A HA 0.021 4.341 4.320 0.000 0.000 0.217 229 A C 2.281 179.812 177.584 -0.089 0.000 1.181 229 A CA 1.244 53.230 52.037 -0.085 0.000 0.623 229 A CB -0.896 18.041 19.000 -0.105 0.000 0.818 229 A HN 0.493 nan 8.150 nan 0.000 0.443 230 L N -0.623 120.534 121.223 -0.111 0.000 2.042 230 L HA -0.157 4.183 4.340 0.000 0.000 0.210 230 L C 2.689 179.517 176.870 -0.070 0.000 1.076 230 L CA 1.633 56.396 54.840 -0.128 0.000 0.749 230 L CB -0.309 41.588 42.059 -0.271 0.000 0.893 230 L HN 0.368 nan 8.230 nan 0.000 0.432 231 A N -0.677 122.122 122.820 -0.035 0.000 2.121 231 A HA -0.169 4.152 4.320 0.000 0.000 0.218 231 A C 2.398 179.976 177.584 -0.010 0.000 1.154 231 A CA 1.335 53.385 52.037 0.021 0.000 0.679 231 A CB -0.764 18.268 19.000 0.053 0.000 0.795 231 A HN 0.681 nan 8.150 nan 0.000 0.458 232 S N -0.245 115.427 115.700 -0.047 0.000 2.440 232 S HA -0.094 4.376 4.470 0.000 0.000 0.238 232 S C 1.707 176.234 174.600 -0.122 0.000 1.010 232 S CA 1.396 59.557 58.200 -0.065 0.000 0.972 232 S CB -0.535 62.626 63.200 -0.065 0.000 0.774 232 S HN 0.499 nan 8.310 nan 0.000 0.501 233 L N -1.256 119.842 121.223 -0.208 0.000 2.115 233 L HA 0.174 4.514 4.340 0.000 0.000 0.200 233 L C 1.904 178.498 176.870 -0.460 0.000 1.094 233 L CA 1.126 55.684 54.840 -0.471 0.000 0.769 233 L CB -0.414 41.139 42.059 -0.843 0.000 0.931 233 L HN 0.321 nan 8.230 nan 0.000 0.455 234 Y N -0.996 119.314 120.300 0.017 0.000 2.481 234 Y HA 0.354 4.904 4.550 0.000 0.000 0.247 234 Y C 1.497 177.420 175.900 0.038 0.000 1.151 234 Y CA 0.247 58.362 58.100 0.025 0.000 1.238 234 Y CB 0.739 39.214 38.460 0.024 0.000 1.179 234 Y HN 0.322 nan 8.280 nan 0.000 0.524 235 G N 0.591 109.478 108.800 0.145 0.000 2.159 235 G HA2 -0.289 3.672 3.960 0.000 0.000 0.256 235 G HA3 -0.289 3.672 3.960 0.000 0.000 0.256 235 G C 0.150 175.142 174.900 0.152 0.000 0.977 235 G CA 0.237 45.409 45.100 0.121 0.000 0.652 235 G HN 0.243 nan 8.290 nan 0.000 0.531 236 T N 1.661 116.336 114.554 0.202 0.000 2.867 236 T HA 0.355 4.705 4.350 0.000 0.000 0.297 236 T C 0.580 175.453 174.700 0.288 0.000 0.989 236 T CA 0.529 62.779 62.100 0.250 0.000 1.159 236 T CB 0.765 69.825 68.868 0.320 0.000 0.928 236 T HN 0.387 nan 8.240 nan 0.000 0.538 237 K N 2.939 123.505 120.400 0.277 0.000 2.234 237 K HA 0.410 4.730 4.320 0.000 0.000 0.277 237 K C -0.928 175.900 176.600 0.380 0.000 1.038 237 K CA -0.404 56.049 56.287 0.277 0.000 0.888 237 K CB 0.723 33.316 32.500 0.156 0.000 1.091 237 K HN 0.364 nan 8.250 nan 0.000 0.467 238 F N 1.695 121.714 119.950 0.115 0.000 2.495 238 F HA 0.321 4.848 4.527 0.000 0.000 0.327 238 F C 0.500 176.382 175.800 0.136 0.000 1.103 238 F CA -0.879 57.197 58.000 0.126 0.000 0.949 238 F CB 1.569 40.660 39.000 0.152 0.000 1.142 238 F HN 0.477 nan 8.300 nan 0.000 0.457 239 N N 1.435 120.241 118.700 0.177 0.000 2.476 239 N HA 0.601 5.341 4.740 0.000 0.000 0.276 239 N C -1.610 173.992 175.510 0.153 0.000 1.204 239 N CA -0.511 52.580 53.050 0.067 0.000 0.974 239 N CB 1.445 39.889 38.487 -0.072 0.000 1.204 239 N HN 0.528 nan 8.380 nan 0.000 0.543 240 Y N -2.602 117.713 120.300 0.025 0.000 2.638 240 Y HA 0.853 5.404 4.550 0.000 0.000 0.335 240 Y C -0.112 175.759 175.900 -0.048 0.000 1.155 240 Y CA -0.962 57.142 58.100 0.007 0.000 1.046 240 Y CB 1.146 39.653 38.460 0.080 0.000 1.303 240 Y HN 0.685 nan 8.280 nan 0.000 0.460 241 G N 0.294 109.081 108.800 -0.023 0.000 2.352 241 G HA2 0.420 4.380 3.960 0.000 0.000 0.283 241 G HA3 0.420 4.380 3.960 0.000 0.000 0.283 241 G C -1.241 173.034 174.900 -1.042 0.000 1.308 241 G CA -0.573 44.315 45.100 -0.354 0.000 0.892 241 G HN 1.373 nan 8.290 nan 0.000 0.504 242 S N -0.751 114.405 115.700 -0.906 0.000 2.593 242 S HA 0.453 4.923 4.470 0.000 0.000 0.269 242 S C 1.683 176.039 174.600 -0.406 0.000 1.334 242 S CA 0.090 57.845 58.200 -0.743 0.000 1.015 242 S CB 0.937 63.944 63.200 -0.323 0.000 0.912 242 S HN 0.709 nan 8.310 nan 0.000 0.541 243 I N 1.170 121.567 120.570 -0.288 0.000 2.163 243 I HA -0.183 3.987 4.170 0.000 0.000 0.243 243 I C 2.391 178.428 176.117 -0.132 0.000 1.085 243 I CA 1.597 62.788 61.300 -0.182 0.000 1.347 243 I CB -0.366 37.580 38.000 -0.091 0.000 1.044 243 I HN 0.727 nan 8.210 nan 0.000 0.408 244 I N 0.638 121.161 120.570 -0.078 0.000 2.361 244 I HA -0.304 3.866 4.170 0.000 0.000 0.251 244 I C 2.375 178.460 176.117 -0.053 0.000 1.133 244 I CA 1.676 62.960 61.300 -0.027 0.000 1.413 244 I CB -0.074 37.920 38.000 -0.010 0.000 1.073 244 I HN 0.167 nan 8.210 nan 0.000 0.424 245 K N 0.211 120.551 120.400 -0.100 0.000 2.166 245 K HA 0.101 4.421 4.320 0.000 0.000 0.201 245 K C 2.036 178.562 176.600 -0.123 0.000 1.052 245 K CA 0.984 57.212 56.287 -0.097 0.000 0.969 245 K CB -0.035 32.404 32.500 -0.102 0.000 0.761 245 K HN 0.318 nan 8.250 nan 0.000 0.459 246 A N 0.698 123.415 122.820 -0.172 0.000 2.016 246 A HA 0.023 4.343 4.320 0.000 0.000 0.217 246 A C 1.814 179.279 177.584 -0.199 0.000 1.162 246 A CA 0.984 52.911 52.037 -0.183 0.000 0.662 246 A CB -0.033 18.844 19.000 -0.206 0.000 0.812 246 A HN 0.314 nan 8.150 nan 0.000 0.450 247 I N -4.006 116.420 120.570 -0.240 0.000 3.680 247 I HA 0.324 4.494 4.170 0.000 0.000 0.261 247 I C -0.577 175.373 176.117 -0.278 0.000 1.121 247 I CA -0.108 60.965 61.300 -0.379 0.000 1.429 247 I CB 1.020 38.638 38.000 -0.637 0.000 1.719 247 I HN 0.451 nan 8.210 nan 0.000 0.413 248 Y N -0.457 119.811 120.300 -0.053 0.000 2.932 248 Y HA 0.264 4.814 4.550 0.000 0.000 0.384 248 Y C -1.037 174.851 175.900 -0.021 0.000 1.193 248 Y CA -1.208 56.870 58.100 -0.036 0.000 1.161 248 Y CB 0.097 38.539 38.460 -0.030 0.000 1.500 248 Y HN 0.035 nan 8.280 nan 0.000 0.463 249 Q N 1.708 121.669 119.800 0.268 0.000 2.313 249 Q HA 0.617 4.957 4.340 0.000 0.000 0.266 249 Q C -1.046 175.074 176.000 0.200 0.000 0.989 249 Q CA 0.148 56.053 55.803 0.171 0.000 0.890 249 Q CB 0.990 29.777 28.738 0.083 0.000 1.200 249 Q HN 0.827 nan 8.270 nan 0.000 0.396 250 A N 3.133 126.077 122.820 0.207 0.000 2.402 250 A HA 0.511 4.831 4.320 0.000 0.000 0.291 250 A C -0.912 176.794 177.584 0.203 0.000 1.051 250 A CA -0.631 51.525 52.037 0.198 0.000 0.716 250 A CB 1.481 20.637 19.000 0.261 0.000 1.223 250 A HN 0.763 nan 8.150 nan 0.000 0.425 251 S N 1.171 116.966 115.700 0.158 0.000 2.608 251 S HA 0.702 5.172 4.470 0.000 0.000 0.291 251 S C 0.877 175.552 174.600 0.125 0.000 1.146 251 S CA 0.136 58.422 58.200 0.143 0.000 1.043 251 S CB 1.408 64.638 63.200 0.050 0.000 1.037 251 S HN 2.602 nan 8.310 nan 0.000 0.520 252 G N 1.078 109.952 108.800 0.124 0.000 2.176 252 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 252 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 252 G C 0.145 175.265 174.900 0.367 0.000 1.024 252 G CA 0.229 45.487 45.100 0.264 0.000 0.755 252 G HN 1.724 nan 8.290 nan 0.000 0.507 253 S N -1.223 114.630 115.700 0.254 0.000 2.632 253 S HA 0.646 5.116 4.470 0.000 0.000 0.271 253 S C 1.602 176.120 174.600 -0.135 0.000 1.260 253 S CA 0.679 58.970 58.200 0.153 0.000 1.010 253 S CB 1.609 64.890 63.200 0.135 0.000 0.965 253 S HN 0.502 nan 8.310 nan 0.000 0.534 254 T N 2.442 116.656 114.554 -0.566 0.000 2.597 254 T HA -0.204 4.146 4.350 0.000 0.000 0.267 254 T C 1.762 176.119 174.700 -0.571 0.000 1.053 254 T CA 2.223 63.615 62.100 -1.179 0.000 1.165 254 T CB -0.962 67.397 68.868 -0.848 0.000 0.863 254 T HN 0.832 nan 8.240 nan 0.000 0.427 255 I N -0.000 120.431 120.570 -0.230 0.000 2.614 255 I HA -0.043 4.127 4.170 0.000 0.000 0.258 255 I C 1.599 177.700 176.117 -0.025 0.000 1.189 255 I CA 1.414 62.639 61.300 -0.124 0.000 1.462 255 I CB -0.418 37.583 38.000 0.001 0.000 1.092 255 I HN -0.060 nan 8.210 nan 0.000 0.442 256 D N 0.808 121.256 120.400 0.080 0.000 2.149 256 D HA -0.169 4.471 4.640 0.000 0.000 0.201 256 D C 1.609 178.063 176.300 0.257 0.000 0.972 256 D CA 1.249 55.418 54.000 0.283 0.000 0.835 256 D CB -0.272 40.801 40.800 0.455 0.000 0.966 256 D HN 0.664 nan 8.370 nan 0.000 0.476 257 W N 1.776 123.073 121.300 -0.005 0.000 2.407 257 W HA -0.174 4.486 4.660 0.000 0.000 0.305 257 W C 2.414 178.882 176.519 -0.085 0.000 1.196 257 W CA 2.679 60.026 57.345 0.005 0.000 1.311 257 W CB -0.638 28.877 29.460 0.091 0.000 1.135 257 W HN -0.010 nan 8.180 nan 0.000 0.514 258 T N -2.095 112.274 114.554 -0.309 0.000 2.788 258 T HA -0.348 4.002 4.350 0.000 0.000 0.268 258 T C 1.731 176.182 174.700 -0.415 0.000 1.044 258 T CA 1.602 63.344 62.100 -0.596 0.000 1.139 258 T CB -1.297 67.110 68.868 -0.768 0.000 0.867 258 T HN 0.355 nan 8.240 nan 0.000 0.454 259 Y N 2.896 123.009 120.300 -0.311 0.000 2.242 259 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 259 Y C 2.800 178.574 175.900 -0.209 0.000 1.137 259 Y CA 1.542 59.502 58.100 -0.233 0.000 1.181 259 Y CB -0.449 37.894 38.460 -0.194 0.000 0.989 259 Y HN 0.426 nan 8.280 nan 0.000 0.527 260 S N -0.787 114.842 115.700 -0.118 0.000 2.442 260 S HA -0.168 4.302 4.470 0.000 0.000 0.236 260 S C 1.443 175.828 174.600 -0.358 0.000 1.007 260 S CA 1.024 59.131 58.200 -0.156 0.000 0.965 260 S CB -0.307 62.853 63.200 -0.065 0.000 0.773 260 S HN 0.513 nan 8.310 nan 0.000 0.504 261 Q N 0.580 120.047 119.800 -0.554 0.000 2.403 261 Q HA 0.291 4.631 4.340 0.000 0.000 0.203 261 Q C 1.419 177.194 176.000 -0.375 0.000 0.932 261 Q CA 0.666 56.153 55.803 -0.527 0.000 0.945 261 Q CB 0.126 28.382 28.738 -0.803 0.000 1.045 261 Q HN 0.820 nan 8.270 nan 0.000 0.511 262 G N 1.092 109.643 108.800 -0.415 0.000 2.176 262 G HA2 -0.229 3.731 3.960 0.000 0.000 0.232 262 G HA3 -0.229 3.731 3.960 0.000 0.000 0.232 262 G C 0.184 174.884 174.900 -0.333 0.000 0.986 262 G CA -0.312 44.567 45.100 -0.369 0.000 0.643 262 G HN 0.346 nan 8.290 nan 0.000 0.522 263 I N 1.699 122.076 120.570 -0.322 0.000 2.260 263 I HA 0.176 4.346 4.170 0.000 0.000 0.297 263 I C 1.651 177.640 176.117 -0.213 0.000 1.143 263 I CA -0.083 61.118 61.300 -0.165 0.000 1.271 263 I CB 1.051 39.016 38.000 -0.058 0.000 1.461 263 I HN 0.183 nan 8.210 nan 0.000 0.530 264 K N 5.259 125.480 120.400 -0.298 0.000 2.032 264 K HA -0.169 4.151 4.320 0.000 0.000 0.209 264 K C 0.296 176.664 176.600 -0.386 0.000 1.048 264 K CA 1.661 57.698 56.287 -0.417 0.000 0.927 264 K CB 0.025 32.127 32.500 -0.663 0.000 0.712 264 K HN 0.490 nan 8.250 nan 0.000 0.441 265 Y N 1.431 121.785 120.300 0.090 0.000 2.735 265 Y HA 0.161 4.711 4.550 0.000 0.000 0.354 265 Y C -0.426 175.545 175.900 0.120 0.000 1.288 265 Y CA -0.766 57.399 58.100 0.109 0.000 1.836 265 Y CB 0.551 39.194 38.460 0.307 0.000 1.920 265 Y HN -0.124 nan 8.280 nan 0.000 0.438 266 S N 2.431 118.097 115.700 -0.055 0.000 2.422 266 S HA 0.546 5.016 4.470 0.000 0.000 0.308 266 S C -0.767 173.708 174.600 -0.207 0.000 1.097 266 S CA -0.460 57.769 58.200 0.048 0.000 1.099 266 S CB 0.161 63.381 63.200 0.035 0.000 0.976 266 S HN 0.298 nan 8.310 nan 0.000 0.471 267 F N 0.831 120.937 119.950 0.260 0.000 2.588 267 F HA 0.605 5.132 4.527 0.000 0.000 0.314 267 F C 0.502 176.443 175.800 0.234 0.000 1.069 267 F CA -0.707 57.401 58.000 0.180 0.000 0.931 267 F CB 2.253 41.323 39.000 0.116 0.000 1.260 267 F HN 0.320 nan 8.300 nan 0.000 0.465 268 T N 2.232 117.001 114.554 0.357 0.000 2.881 268 T HA 0.634 4.984 4.350 0.000 0.000 0.290 268 T C -1.315 173.556 174.700 0.285 0.000 1.000 268 T CA -0.341 61.975 62.100 0.361 0.000 0.978 268 T CB 0.328 69.336 68.868 0.233 0.000 0.997 268 T HN 0.311 nan 8.240 nan 0.000 0.443 269 F N 2.495 122.646 119.950 0.336 0.000 2.425 269 F HA 0.580 5.107 4.527 0.000 0.000 0.331 269 F C 0.827 176.821 175.800 0.323 0.000 1.085 269 F CA -0.747 57.459 58.000 0.343 0.000 1.028 269 F CB 1.559 40.778 39.000 0.364 0.000 1.177 269 F HN 0.344 nan 8.300 nan 0.000 0.487 270 E N 3.977 124.461 120.200 0.473 0.000 2.186 270 E HA 0.327 4.677 4.350 0.000 0.000 0.255 270 E C -0.470 176.309 176.600 0.299 0.000 0.881 270 E CA -0.265 56.306 56.400 0.285 0.000 0.752 270 E CB 1.607 31.334 29.700 0.045 0.000 1.176 270 E HN 0.496 nan 8.360 nan 0.000 0.421 271 L N 1.386 122.845 121.223 0.393 0.000 2.540 271 L HA 0.378 4.718 4.340 0.000 0.000 0.215 271 L C 1.257 178.279 176.870 0.254 0.000 1.204 271 L CA -0.725 54.373 54.840 0.429 0.000 0.841 271 L CB 0.215 42.510 42.059 0.392 0.000 1.420 271 L HN 0.241 nan 8.230 nan 0.000 0.519 272 R N 0.517 121.181 120.500 0.273 0.000 2.758 272 R HA -0.017 4.323 4.340 0.000 0.000 0.263 272 R C -0.668 175.736 176.300 0.173 0.000 1.010 272 R CA -0.087 56.121 56.100 0.180 0.000 1.114 272 R CB 0.122 30.526 30.300 0.172 0.000 0.985 272 R HN 0.624 nan 8.270 nan 0.000 0.439 273 D N -0.435 120.020 120.400 0.092 0.000 2.489 273 D HA 0.044 4.684 4.640 0.000 0.000 0.232 273 D C 0.795 177.135 176.300 0.067 0.000 1.230 273 D CA -0.282 53.749 54.000 0.052 0.000 1.101 273 D CB -0.343 40.477 40.800 0.033 0.000 1.198 273 D HN 0.471 nan 8.370 nan 0.000 0.611 274 T N -5.368 109.192 114.554 0.010 0.000 3.092 274 T HA 0.537 4.887 4.350 0.000 0.000 0.258 274 T C 1.198 175.921 174.700 0.038 0.000 1.031 274 T CA 0.343 62.481 62.100 0.063 0.000 0.925 274 T CB 0.096 68.966 68.868 0.004 0.000 1.036 274 T HN 0.878 nan 8.240 nan 0.000 0.544 275 G N 1.642 110.293 108.800 -0.248 0.000 2.738 275 G HA2 -0.184 3.776 3.960 0.000 0.000 0.195 275 G HA3 -0.184 3.776 3.960 0.000 0.000 0.195 275 G C 0.896 175.564 174.900 -0.386 0.000 1.001 275 G CA 0.231 45.077 45.100 -0.423 0.000 0.759 275 G HN 0.446 nan 8.290 nan 0.000 0.494 276 R N -0.433 119.882 120.500 -0.307 0.000 2.094 276 R HA -0.081 4.259 4.340 0.000 0.000 0.239 276 R C 1.938 177.907 176.300 -0.550 0.000 1.137 276 R CA 2.534 58.389 56.100 -0.408 0.000 0.943 276 R CB -0.252 29.789 30.300 -0.433 0.000 0.850 276 R HN 0.504 nan 8.270 nan 0.000 0.433 277 Y N -1.342 118.807 120.300 -0.252 0.000 2.483 277 Y HA 0.314 4.864 4.550 0.000 0.000 0.258 277 Y C 1.547 177.218 175.900 -0.382 0.000 1.083 277 Y CA 0.349 58.311 58.100 -0.229 0.000 1.283 277 Y CB 0.474 38.849 38.460 -0.141 0.000 1.178 277 Y HN 0.429 nan 8.280 nan 0.000 0.515 278 G N 1.191 109.647 108.800 -0.574 0.000 2.591 278 G HA2 -0.398 3.562 3.960 0.000 0.000 0.298 278 G HA3 -0.398 3.562 3.960 0.000 0.000 0.298 278 G C 0.748 175.299 174.900 -0.581 0.000 1.195 278 G CA 0.801 45.107 45.100 -1.324 0.000 0.989 278 G HN 0.208 nan 8.290 nan 0.000 0.551 279 F N 0.967 120.891 119.950 -0.042 0.000 2.365 279 F HA 0.258 4.785 4.527 0.000 0.000 0.300 279 F C 2.232 177.981 175.800 -0.084 0.000 1.090 279 F CA 1.029 59.056 58.000 0.044 0.000 1.408 279 F CB -0.231 38.785 39.000 0.026 0.000 1.060 279 F HN 0.151 nan 8.300 nan 0.000 0.534 280 L N 1.078 122.324 121.223 0.039 0.000 2.968 280 L HA 0.159 4.499 4.340 0.000 0.000 0.235 280 L C -0.006 176.864 176.870 -0.001 0.000 1.323 280 L CA -0.557 54.263 54.840 -0.034 0.000 1.159 280 L CB -0.557 41.493 42.059 -0.015 0.000 1.523 280 L HN 0.017 nan 8.230 nan 0.000 0.468 281 L N 2.134 123.375 121.223 0.030 0.000 2.559 281 L HA 0.159 4.499 4.340 0.000 0.000 0.274 281 L C -1.921 174.948 176.870 -0.002 0.000 1.205 281 L CA -0.869 53.968 54.840 -0.006 0.000 0.907 281 L CB 0.119 42.246 42.059 0.113 0.000 1.153 281 L HN -0.026 nan 8.230 nan 0.000 0.490 282 P HA 0.023 nan 4.420 nan 0.000 0.266 282 P C -0.041 177.255 177.300 -0.007 0.000 1.195 282 P CA 0.266 63.265 63.100 -0.167 0.000 0.768 282 P CB 0.768 32.229 31.700 -0.398 0.000 0.838 283 A N 2.939 125.782 122.820 0.038 0.000 2.024 283 A HA -0.196 4.124 4.320 0.000 0.000 0.220 283 A C 2.074 179.540 177.584 -0.197 0.000 1.164 283 A CA 2.138 54.050 52.037 -0.209 0.000 0.643 283 A CB -1.583 17.278 19.000 -0.232 0.000 0.806 283 A HN 0.613 nan 8.150 nan 0.000 0.451 284 S N -0.665 114.951 115.700 -0.140 0.000 2.469 284 S HA -0.180 4.290 4.470 0.000 0.000 0.238 284 S C 1.502 176.010 174.600 -0.153 0.000 0.998 284 S CA 1.319 59.439 58.200 -0.134 0.000 0.957 284 S CB -0.371 62.760 63.200 -0.114 0.000 0.764 284 S HN 0.733 nan 8.310 nan 0.000 0.514 285 Q N -0.124 119.585 119.800 -0.152 0.000 2.319 285 Q HA 0.361 4.701 4.340 0.000 0.000 0.202 285 Q C 1.538 177.453 176.000 -0.141 0.000 0.896 285 Q CA -0.071 55.643 55.803 -0.148 0.000 0.942 285 Q CB -0.103 28.569 28.738 -0.109 0.000 1.083 285 Q HN 0.586 nan 8.270 nan 0.000 0.510 286 I N 0.713 121.183 120.570 -0.166 0.000 2.099 286 I HA -0.327 3.843 4.170 0.000 0.000 0.239 286 I C 2.129 178.092 176.117 -0.257 0.000 1.066 286 I CA 1.544 62.735 61.300 -0.182 0.000 1.324 286 I CB -0.186 37.662 38.000 -0.253 0.000 1.037 286 I HN 0.211 nan 8.210 nan 0.000 0.401 287 I N 0.339 120.734 120.570 -0.293 0.000 2.226 287 I HA -0.179 3.991 4.170 0.000 0.000 0.245 287 I C -0.445 175.400 176.117 -0.453 0.000 1.100 287 I CA 1.472 62.478 61.300 -0.489 0.000 1.374 287 I CB -1.621 36.183 38.000 -0.326 0.000 1.057 287 I HN 0.151 nan 8.210 nan 0.000 0.413 288 P HA -0.120 nan 4.420 nan 0.000 0.217 288 P C 1.672 178.910 177.300 -0.103 0.000 1.150 288 P CA 1.522 64.475 63.100 -0.246 0.000 0.832 288 P CB -0.073 31.284 31.700 -0.572 0.000 0.787 289 T N -0.602 113.874 114.554 -0.131 0.000 2.708 289 T HA -0.152 4.198 4.350 0.000 0.000 0.266 289 T C 1.876 176.550 174.700 -0.042 0.000 1.037 289 T CA 1.741 63.831 62.100 -0.015 0.000 1.146 289 T CB -0.942 67.937 68.868 0.019 0.000 0.865 289 T HN 0.035 nan 8.240 nan 0.000 0.435 290 A N 1.583 124.259 122.820 -0.240 0.000 1.902 290 A HA -0.108 4.212 4.320 0.000 0.000 0.217 290 A C 2.260 179.719 177.584 -0.208 0.000 1.181 290 A CA 1.520 53.384 52.037 -0.289 0.000 0.623 290 A CB -0.400 18.173 19.000 -0.710 0.000 0.818 290 A HN 0.446 nan 8.150 nan 0.000 0.443 291 K N -0.083 120.016 120.400 -0.503 0.000 2.026 291 K HA -0.194 4.126 4.320 0.000 0.000 0.208 291 K C 2.119 178.763 176.600 0.074 0.000 1.048 291 K CA 1.647 57.788 56.287 -0.242 0.000 0.929 291 K CB -0.232 32.159 32.500 -0.181 0.000 0.713 291 K HN 0.856 nan 8.250 nan 0.000 0.439 292 E N 0.322 120.577 120.200 0.090 0.000 2.106 292 E HA -0.130 4.220 4.350 0.000 0.000 0.192 292 E C 1.601 178.209 176.600 0.014 0.000 0.984 292 E CA 1.407 57.844 56.400 0.060 0.000 0.806 292 E CB -0.370 29.409 29.700 0.130 0.000 0.750 292 E HN 0.048 nan 8.360 nan 0.000 0.458 293 T N 0.780 115.366 114.554 0.054 0.000 2.821 293 T HA -0.173 4.177 4.350 0.000 0.000 0.267 293 T C 1.178 175.856 174.700 -0.037 0.000 1.046 293 T CA 1.153 63.231 62.100 -0.036 0.000 1.139 293 T CB -0.483 68.433 68.868 0.081 0.000 0.871 293 T HN 0.413 nan 8.240 nan 0.000 0.454 294 W N 1.788 123.062 121.300 -0.044 0.000 2.363 294 W HA -0.093 4.567 4.660 0.000 0.000 0.296 294 W C 1.503 177.948 176.519 -0.123 0.000 1.212 294 W CA 0.772 58.046 57.345 -0.118 0.000 1.260 294 W CB -0.302 29.255 29.460 0.162 0.000 1.131 294 W HN 0.248 nan 8.180 nan 0.000 0.530 295 L N 0.707 121.894 121.223 -0.060 0.000 2.083 295 L HA -0.191 4.149 4.340 0.000 0.000 0.209 295 L C 2.807 179.543 176.870 -0.224 0.000 1.083 295 L CA 1.342 56.082 54.840 -0.166 0.000 0.752 295 L CB -1.321 40.692 42.059 -0.076 0.000 0.899 295 L HN -0.068 nan 8.230 nan 0.000 0.433 296 A N 0.258 122.970 122.820 -0.180 0.000 1.898 296 A HA -0.132 4.188 4.320 0.000 0.000 0.216 296 A C 2.252 179.737 177.584 -0.165 0.000 1.181 296 A CA 1.198 53.162 52.037 -0.121 0.000 0.620 296 A CB -0.585 18.445 19.000 0.051 0.000 0.819 296 A HN 0.333 nan 8.150 nan 0.000 0.442 297 L N -0.600 120.437 121.223 -0.309 0.000 2.046 297 L HA -0.178 4.162 4.340 0.000 0.000 0.208 297 L C 2.538 179.126 176.870 -0.471 0.000 1.077 297 L CA 1.002 55.602 54.840 -0.400 0.000 0.747 297 L CB -0.524 41.155 42.059 -0.632 0.000 0.896 297 L HN 0.371 nan 8.230 nan 0.000 0.432 298 L N -0.890 119.960 121.223 -0.622 0.000 2.046 298 L HA -0.212 4.128 4.340 0.000 0.000 0.208 298 L C 2.621 179.330 176.870 -0.268 0.000 1.077 298 L CA 1.489 56.038 54.840 -0.485 0.000 0.747 298 L CB -0.873 40.896 42.059 -0.484 0.000 0.896 298 L HN 0.274 nan 8.230 nan 0.000 0.432 299 T N 0.153 114.564 114.554 -0.238 0.000 2.720 299 T HA -0.169 4.181 4.350 0.000 0.000 0.268 299 T C 1.891 176.486 174.700 -0.175 0.000 1.037 299 T CA 1.440 63.434 62.100 -0.177 0.000 1.144 299 T CB -0.198 68.561 68.868 -0.180 0.000 0.864 299 T HN 0.206 nan 8.240 nan 0.000 0.444 300 I N 0.580 121.020 120.570 -0.216 0.000 2.252 300 I HA -0.138 4.032 4.170 0.000 0.000 0.245 300 I C 2.522 178.557 176.117 -0.136 0.000 1.102 300 I CA 1.214 62.387 61.300 -0.212 0.000 1.385 300 I CB -0.334 37.532 38.000 -0.223 0.000 1.064 300 I HN 0.245 nan 8.210 nan 0.000 0.414 301 M N -0.079 119.443 119.600 -0.131 0.000 2.117 301 M HA -0.204 4.276 4.480 0.000 0.000 0.262 301 M C 2.101 178.358 176.300 -0.072 0.000 1.065 301 M CA 1.790 57.038 55.300 -0.087 0.000 1.114 301 M CB -0.499 32.035 32.600 -0.110 0.000 1.361 301 M HN 0.198 nan 8.290 nan 0.000 0.408 302 E N -0.839 119.313 120.200 -0.080 0.000 2.106 302 E HA -0.224 4.127 4.350 0.000 0.000 0.192 302 E C 1.826 178.413 176.600 -0.022 0.000 0.984 302 E CA 1.177 57.547 56.400 -0.050 0.000 0.806 302 E CB -0.252 29.417 29.700 -0.051 0.000 0.750 302 E HN 0.581 nan 8.360 nan 0.000 0.458 303 H N 0.345 119.326 119.070 -0.147 0.000 2.357 303 H HA -0.058 4.498 4.556 0.000 0.000 0.301 303 H C 2.017 177.219 175.328 -0.211 0.000 1.082 303 H CA 2.039 57.971 56.048 -0.193 0.000 1.342 303 H CB 0.080 29.605 29.762 -0.396 0.000 1.389 303 H HN -0.030 nan 8.280 nan 0.000 0.511 304 T N 1.132 115.569 114.554 -0.195 0.000 2.720 304 T HA -0.163 4.187 4.350 0.000 0.000 0.268 304 T C 1.961 176.663 174.700 0.004 0.000 1.037 304 T CA 1.271 63.253 62.100 -0.197 0.000 1.144 304 T CB -0.396 68.434 68.868 -0.063 0.000 0.864 304 T HN 0.193 nan 8.240 nan 0.000 0.444 305 L N 2.013 123.234 121.223 -0.004 0.000 2.017 305 L HA 0.020 4.361 4.340 0.000 0.000 0.208 305 L C 1.576 178.442 176.870 -0.007 0.000 1.073 305 L CA 1.772 56.615 54.840 0.006 0.000 0.745 305 L CB -0.742 41.307 42.059 -0.017 0.000 0.894 305 L HN 0.143 nan 8.230 nan 0.000 0.432 306 N N -0.973 117.716 118.700 -0.017 0.000 2.398 306 N HA -0.012 4.728 4.740 0.000 0.000 0.188 306 N C -0.495 174.819 175.510 -0.326 0.000 1.122 306 N CA 0.300 53.275 53.050 -0.125 0.000 0.866 306 N CB -0.150 38.252 38.487 -0.142 0.000 0.970 306 N HN 0.521 nan 8.380 nan 0.000 0.462 307 H N 0.058 119.044 119.070 -0.140 0.000 2.761 307 H HA 0.270 4.826 4.556 0.000 0.000 0.263 307 H C -1.920 173.461 175.328 0.089 0.000 1.292 307 H CA -1.405 54.609 56.048 -0.057 0.000 1.540 307 H CB 1.037 30.727 29.762 -0.121 0.000 1.569 307 H HN 0.085 nan 8.280 nan 0.000 0.510 308 P HA 0.000 nan 4.420 nan 0.000 0.216 308 P CA 0.000 63.170 63.100 0.116 0.000 0.800 308 P CB 0.000 31.730 31.700 0.051 0.000 0.726