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 1t06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFKTVMQEL EALGKERTKK IYISNGAHEP VFGVATGAMK PIAKKIKLNQ DATA SEQUENCE ELAEELYATG NYDAMYFAGI IADPKAMSES DFDRWIDGAY FYMLSDYVVA DATA SEQUENCE VTLSESNIAQ DVADKWIASG DELKMSAGWS CYCWLLGNRK DNAFSESKIS DATA SEQUENCE DMLEMVKDTI HHSPERTKSA MNNFLNTVAI SYVPLHEKAV EIAKEVGIVE DATA SEQUENCE VKRDNKKSSL LNASESIQKE LDRGRLGFKR KYVRC 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 D N 0.691 121.146 120.400 0.091 0.000 2.758 2 D HA 0.475 5.115 4.640 -0.001 0.000 0.279 2 D C 0.622 177.024 176.300 0.171 0.000 1.111 2 D CA -0.667 53.415 54.000 0.137 0.000 1.109 2 D CB 0.471 41.346 40.800 0.126 0.000 1.428 2 D HN 0.293 nan 8.370 nan 0.000 0.586 3 F N 0.578 120.568 119.950 0.067 0.000 2.091 3 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 3 F C 2.193 178.025 175.800 0.053 0.000 1.103 3 F CA 2.298 60.340 58.000 0.071 0.000 1.228 3 F CB -0.071 38.968 39.000 0.064 0.000 0.984 3 F HN 0.421 nan 8.300 nan 0.000 0.477 4 K N -0.354 120.083 120.400 0.062 0.000 2.001 4 K HA -0.239 4.080 4.320 -0.001 0.000 0.214 4 K C 2.123 178.649 176.600 -0.123 0.000 1.050 4 K CA 2.530 58.782 56.287 -0.058 0.000 0.934 4 K CB -0.661 31.870 32.500 0.051 0.000 0.718 4 K HN 0.496 nan 8.250 nan 0.000 0.443 5 T N -1.460 113.058 114.554 -0.060 0.000 2.867 5 T HA -0.070 4.280 4.350 -0.001 0.000 0.268 5 T C 2.027 176.657 174.700 -0.116 0.000 1.057 5 T CA 1.266 63.324 62.100 -0.070 0.000 1.136 5 T CB -0.466 68.385 68.868 -0.027 0.000 0.874 5 T HN 0.040 nan 8.240 nan 0.000 0.466 6 V N 1.530 121.369 119.914 -0.124 0.000 2.307 6 V HA -0.119 4.000 4.120 -0.001 0.000 0.245 6 V C 2.876 178.828 176.094 -0.236 0.000 1.045 6 V CA 1.663 63.858 62.300 -0.176 0.000 1.024 6 V CB -0.658 31.112 31.823 -0.089 0.000 0.651 6 V HN 0.389 nan 8.190 nan 0.000 0.449 7 M N -0.354 119.059 119.600 -0.311 0.000 2.149 7 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 7 M C 2.215 178.391 176.300 -0.205 0.000 1.064 7 M CA 1.667 56.810 55.300 -0.262 0.000 1.102 7 M CB -1.260 31.063 32.600 -0.462 0.000 1.369 7 M HN 0.466 nan 8.290 nan 0.000 0.408 8 Q N 0.656 120.329 119.800 -0.211 0.000 2.046 8 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 8 Q C 1.685 177.553 176.000 -0.219 0.000 0.975 8 Q CA 1.441 57.123 55.803 -0.201 0.000 0.836 8 Q CB -0.055 28.598 28.738 -0.142 0.000 0.896 8 Q HN 0.579 nan 8.270 nan 0.000 0.428 9 E N 0.360 120.446 120.200 -0.189 0.000 2.072 9 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 9 E C 2.314 178.793 176.600 -0.202 0.000 0.985 9 E CA 0.790 57.084 56.400 -0.176 0.000 0.801 9 E CB -0.041 29.567 29.700 -0.154 0.000 0.750 9 E HN 0.341 nan 8.360 nan 0.000 0.452 10 L N 1.184 122.277 121.223 -0.216 0.000 2.012 10 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 10 L C 2.761 179.477 176.870 -0.257 0.000 1.073 10 L CA 1.117 55.872 54.840 -0.142 0.000 0.748 10 L CB -0.412 41.655 42.059 0.014 0.000 0.891 10 L HN 0.170 nan 8.230 nan 0.000 0.431 11 E N 0.550 120.345 120.200 -0.674 0.000 2.077 11 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 11 E C 2.140 178.439 176.600 -0.501 0.000 0.989 11 E CA 1.500 57.191 56.400 -1.182 0.000 0.800 11 E CB 0.054 29.026 29.700 -1.214 0.000 0.746 11 E HN 0.435 nan 8.360 nan 0.000 0.452 12 A N 1.108 123.735 122.820 -0.322 0.000 1.933 12 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 12 A C 2.407 179.914 177.584 -0.128 0.000 1.175 12 A CA 1.153 53.077 52.037 -0.188 0.000 0.628 12 A CB -0.620 18.293 19.000 -0.146 0.000 0.814 12 A HN 0.309 nan 8.150 nan 0.000 0.444 13 L N -0.392 120.762 121.223 -0.115 0.000 2.376 13 L HA 0.037 4.377 4.340 -0.001 0.000 0.219 13 L C 1.737 178.601 176.870 -0.011 0.000 1.133 13 L CA -0.027 54.782 54.840 -0.051 0.000 0.816 13 L CB -0.777 41.261 42.059 -0.035 0.000 0.933 13 L HN 0.453 nan 8.230 nan 0.000 0.449 14 G N 0.800 109.596 108.800 -0.008 0.000 2.614 14 G HA2 0.229 4.188 3.960 -0.001 0.000 0.239 14 G HA3 0.229 4.188 3.960 -0.001 0.000 0.239 14 G C -0.377 174.541 174.900 0.030 0.000 1.240 14 G CA -0.159 44.983 45.100 0.070 0.000 0.842 14 G HN 0.140 nan 8.290 nan 0.000 0.584 15 K N 0.118 120.540 120.400 0.037 0.000 2.502 15 K HA 0.175 4.494 4.320 -0.001 0.000 0.257 15 K C 0.298 176.899 176.600 0.002 0.000 0.938 15 K CA -0.809 55.481 56.287 0.006 0.000 0.819 15 K CB 2.545 35.038 32.500 -0.013 0.000 1.333 15 K HN 0.435 nan 8.250 nan 0.000 0.434 16 E N 2.281 122.481 120.200 -0.001 0.000 2.118 16 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 16 E C 1.673 178.258 176.600 -0.026 0.000 0.992 16 E CA 1.885 58.284 56.400 -0.002 0.000 0.804 16 E CB 0.184 29.884 29.700 0.000 0.000 0.741 16 E HN 0.570 nan 8.360 nan 0.000 0.458 17 R N -1.095 119.381 120.500 -0.040 0.000 2.073 17 R HA 0.002 4.341 4.340 -0.001 0.000 0.229 17 R C 2.135 178.367 176.300 -0.112 0.000 1.120 17 R CA 1.718 57.784 56.100 -0.057 0.000 0.967 17 R CB -0.951 29.321 30.300 -0.046 0.000 0.862 17 R HN -0.002 nan 8.270 nan 0.000 0.436 18 T N 1.268 115.729 114.554 -0.155 0.000 2.867 18 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 18 T C 1.650 176.080 174.700 -0.451 0.000 1.057 18 T CA 1.615 63.513 62.100 -0.337 0.000 1.136 18 T CB -0.081 68.603 68.868 -0.306 0.000 0.874 18 T HN 0.377 nan 8.240 nan 0.000 0.466 19 K N 1.240 121.534 120.400 -0.177 0.000 2.057 19 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 19 K C 2.179 178.762 176.600 -0.028 0.000 1.050 19 K CA 1.179 57.444 56.287 -0.037 0.000 0.935 19 K CB 0.003 32.535 32.500 0.052 0.000 0.715 19 K HN 0.192 nan 8.250 nan 0.000 0.439 20 K N 0.450 120.823 120.400 -0.045 0.000 2.097 20 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 20 K C 2.090 178.676 176.600 -0.022 0.000 1.050 20 K CA 1.387 57.662 56.287 -0.020 0.000 0.938 20 K CB -0.104 32.386 32.500 -0.017 0.000 0.718 20 K HN 0.178 nan 8.250 nan 0.000 0.442 21 I N 0.177 120.701 120.570 -0.077 0.000 2.142 21 I HA -0.316 3.853 4.170 -0.001 0.000 0.240 21 I C 2.028 178.180 176.117 0.059 0.000 1.078 21 I CA 1.349 62.622 61.300 -0.044 0.000 1.343 21 I CB -0.395 37.528 38.000 -0.130 0.000 1.046 21 I HN 0.102 nan 8.210 nan 0.000 0.405 22 Y N 0.785 121.085 120.300 -0.001 0.000 2.165 22 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 22 Y C 2.482 178.301 175.900 -0.134 0.000 1.155 22 Y CA 1.036 59.095 58.100 -0.068 0.000 1.164 22 Y CB -0.991 37.411 38.460 -0.096 0.000 0.978 22 Y HN 0.143 nan 8.280 nan 0.000 0.513 23 I N -1.167 119.441 120.570 0.063 0.000 2.286 23 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 23 I C 2.636 178.744 176.117 -0.015 0.000 1.115 23 I CA 1.621 62.904 61.300 -0.028 0.000 1.392 23 I CB -0.491 37.510 38.000 0.002 0.000 1.065 23 I HN 0.146 nan 8.210 nan 0.000 0.418 24 S N 1.270 116.990 115.700 0.033 0.000 2.399 24 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 24 S C 1.710 176.367 174.600 0.095 0.000 1.022 24 S CA 1.593 59.826 58.200 0.054 0.000 0.983 24 S CB -0.289 62.947 63.200 0.060 0.000 0.803 24 S HN 0.434 nan 8.310 nan 0.000 0.480 25 N N 0.613 119.394 118.700 0.135 0.000 2.494 25 N HA 0.133 4.873 4.740 -0.001 0.000 0.182 25 N C 1.313 176.962 175.510 0.231 0.000 1.076 25 N CA 1.001 54.209 53.050 0.263 0.000 0.908 25 N CB 0.158 38.844 38.487 0.332 0.000 0.967 25 N HN 0.618 nan 8.380 nan 0.000 0.449 26 G N -1.173 107.591 108.800 -0.059 0.000 2.273 26 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.162 26 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.162 26 G C 0.122 174.500 174.900 -0.869 0.000 1.006 26 G CA -0.038 44.921 45.100 -0.234 0.000 0.704 26 G HN 0.541 nan 8.290 nan 0.000 0.487 27 A N 0.609 122.725 122.820 -1.173 0.000 2.386 27 A HA 0.724 5.044 4.320 -0.001 0.000 0.248 27 A C 0.251 177.619 177.584 -0.360 0.000 1.082 27 A CA 0.747 52.103 52.037 -1.135 0.000 0.789 27 A CB 0.140 18.669 19.000 -0.784 0.000 1.025 27 A HN 1.715 nan 8.150 nan 0.000 0.490 28 H N -0.936 118.043 119.070 -0.151 0.000 2.946 28 H HA 0.635 5.190 4.556 -0.001 0.000 0.365 28 H C -0.743 174.510 175.328 -0.126 0.000 1.197 28 H CA -1.242 54.705 56.048 -0.168 0.000 1.131 28 H CB 0.331 29.939 29.762 -0.257 0.000 1.849 28 H HN 0.490 nan 8.280 nan 0.000 0.555 29 E N 2.081 122.345 120.200 0.108 0.000 2.437 29 E HA 0.088 4.438 4.350 -0.001 0.000 0.263 29 E C -1.996 174.638 176.600 0.056 0.000 1.030 29 E CA -1.181 55.246 56.400 0.045 0.000 0.934 29 E CB 0.307 30.006 29.700 -0.000 0.000 0.943 29 E HN 0.574 nan 8.360 nan 0.000 0.444 30 P HA 0.222 nan 4.420 nan 0.000 0.284 30 P C -0.734 176.486 177.300 -0.134 0.000 1.253 30 P CA -0.303 62.758 63.100 -0.065 0.000 0.800 30 P CB 1.347 32.990 31.700 -0.095 0.000 0.961 31 V N 3.541 123.350 119.914 -0.176 0.000 3.023 31 V HA 0.282 4.401 4.120 -0.001 0.000 0.294 31 V C -0.546 175.506 176.094 -0.069 0.000 1.324 31 V CA -0.470 61.733 62.300 -0.163 0.000 0.979 31 V CB 1.693 33.553 31.823 0.062 0.000 1.093 31 V HN 0.299 nan 8.190 nan 0.000 0.434 32 F N 3.286 123.326 119.950 0.149 0.000 2.622 32 F HA 0.565 5.091 4.527 -0.001 0.000 0.288 32 F C 1.750 177.629 175.800 0.132 0.000 1.120 32 F CA 0.260 58.324 58.000 0.106 0.000 1.423 32 F CB -0.150 38.888 39.000 0.062 0.000 1.127 32 F HN 1.014 nan 8.300 nan 0.000 0.588 33 G N 1.683 110.730 108.800 0.411 0.000 2.452 33 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.275 33 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.275 33 G C -0.601 174.450 174.900 0.252 0.000 1.131 33 G CA -0.140 45.147 45.100 0.312 0.000 1.031 33 G HN 0.146 nan 8.290 nan 0.000 0.511 34 V N 0.730 120.890 119.914 0.410 0.000 2.407 34 V HA 0.735 4.855 4.120 -0.001 0.000 0.278 34 V C 1.021 177.270 176.094 0.257 0.000 1.037 34 V CA -0.264 62.188 62.300 0.252 0.000 0.900 34 V CB 1.454 33.399 31.823 0.203 0.000 0.983 34 V HN 1.372 nan 8.190 nan 0.000 0.459 35 A N 3.590 126.488 122.820 0.129 0.000 2.450 35 A HA 0.393 4.712 4.320 -0.001 0.000 0.255 35 A C 1.611 179.247 177.584 0.086 0.000 1.096 35 A CA 0.372 52.471 52.037 0.104 0.000 0.778 35 A CB 0.284 19.309 19.000 0.041 0.000 1.031 35 A HN 1.134 nan 8.150 nan 0.000 0.494 36 T N 1.123 115.710 114.554 0.054 0.000 2.685 36 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 36 T C 1.834 176.596 174.700 0.102 0.000 1.034 36 T CA 1.946 64.068 62.100 0.037 0.000 1.149 36 T CB -0.820 68.053 68.868 0.009 0.000 0.860 36 T HN 0.967 nan 8.240 nan 0.000 0.449 37 G N 1.165 110.010 108.800 0.075 0.000 2.448 37 G HA2 0.082 4.042 3.960 -0.001 0.000 0.219 37 G HA3 0.082 4.042 3.960 -0.001 0.000 0.219 37 G C 1.823 176.768 174.900 0.074 0.000 1.127 37 G CA 0.697 45.839 45.100 0.070 0.000 0.766 37 G HN 0.818 nan 8.290 nan 0.000 0.552 38 A N 0.341 123.202 122.820 0.069 0.000 2.172 38 A HA 0.210 4.529 4.320 -0.001 0.000 0.216 38 A C 2.288 179.915 177.584 0.072 0.000 1.154 38 A CA 1.166 53.236 52.037 0.056 0.000 0.701 38 A CB -0.264 18.760 19.000 0.040 0.000 0.789 38 A HN 0.429 nan 8.150 nan 0.000 0.465 39 M N -1.282 118.394 119.600 0.127 0.000 2.514 39 M HA 0.043 4.522 4.480 -0.001 0.000 0.258 39 M C 1.949 178.396 176.300 0.246 0.000 1.119 39 M CA 0.726 56.146 55.300 0.200 0.000 1.111 39 M CB -0.115 32.706 32.600 0.369 0.000 1.390 39 M HN 0.337 nan 8.290 nan 0.000 0.475 40 K N 1.499 122.003 120.400 0.174 0.000 2.044 40 K HA -0.154 4.166 4.320 -0.001 0.000 0.210 40 K C -0.762 175.915 176.600 0.128 0.000 1.049 40 K CA 1.590 57.963 56.287 0.144 0.000 0.927 40 K CB -0.814 31.744 32.500 0.097 0.000 0.713 40 K HN 0.185 nan 8.250 nan 0.000 0.443 41 P HA -0.148 nan 4.420 nan 0.000 0.217 41 P C 1.429 178.788 177.300 0.098 0.000 1.150 41 P CA 1.412 64.559 63.100 0.078 0.000 0.832 41 P CB -0.084 31.646 31.700 0.049 0.000 0.787 42 I N 0.094 120.737 120.570 0.122 0.000 2.286 42 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 42 I C 2.726 179.027 176.117 0.307 0.000 1.104 42 I CA 1.246 62.634 61.300 0.146 0.000 1.397 42 I CB -1.078 36.925 38.000 0.005 0.000 1.072 42 I HN -0.114 nan 8.210 nan 0.000 0.417 43 A N 1.181 124.241 122.820 0.400 0.000 1.865 43 A HA -0.292 4.027 4.320 -0.001 0.000 0.217 43 A C 2.417 180.090 177.584 0.148 0.000 1.191 43 A CA 2.107 54.314 52.037 0.283 0.000 0.623 43 A CB -0.686 18.425 19.000 0.184 0.000 0.826 43 A HN 0.358 nan 8.150 nan 0.000 0.444 44 K N -0.068 120.405 120.400 0.122 0.000 2.160 44 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 44 K C 1.500 178.145 176.600 0.075 0.000 1.047 44 K CA 1.792 58.126 56.287 0.079 0.000 0.930 44 K CB -0.144 32.397 32.500 0.068 0.000 0.720 44 K HN 0.506 nan 8.250 nan 0.000 0.450 45 K N -0.091 120.366 120.400 0.095 0.000 2.426 45 K HA 0.140 4.459 4.320 -0.001 0.000 0.193 45 K C 0.196 176.850 176.600 0.090 0.000 1.028 45 K CA 0.219 56.555 56.287 0.082 0.000 1.047 45 K CB 0.469 33.016 32.500 0.077 0.000 0.821 45 K HN 0.145 nan 8.250 nan 0.000 0.513 46 I N 1.590 122.225 120.570 0.109 0.000 2.406 46 I HA 0.162 4.332 4.170 -0.001 0.000 0.290 46 I C -0.286 175.864 176.117 0.055 0.000 0.999 46 I CA -0.894 60.466 61.300 0.101 0.000 1.124 46 I CB 1.754 39.852 38.000 0.163 0.000 1.289 46 I HN -0.124 nan 8.210 nan 0.000 0.441 47 K N 6.578 127.004 120.400 0.043 0.000 2.218 47 K HA 0.422 4.741 4.320 -0.001 0.000 0.276 47 K C -0.329 176.278 176.600 0.012 0.000 1.022 47 K CA -0.621 55.680 56.287 0.022 0.000 0.946 47 K CB 0.818 33.331 32.500 0.022 0.000 1.000 47 K HN 0.535 nan 8.250 nan 0.000 0.468 48 L N 3.811 125.030 121.223 -0.007 0.000 2.747 48 L HA -0.140 4.199 4.340 -0.001 0.000 0.286 48 L C 0.275 177.143 176.870 -0.003 0.000 1.216 48 L CA 0.410 55.239 54.840 -0.019 0.000 0.930 48 L CB -0.426 41.616 42.059 -0.030 0.000 1.216 48 L HN 0.638 nan 8.230 nan 0.000 0.486 49 N N 2.855 121.559 118.700 0.007 0.000 2.549 49 N HA 0.086 4.826 4.740 -0.001 0.000 0.281 49 N C 0.218 175.747 175.510 0.033 0.000 1.084 49 N CA -0.430 52.636 53.050 0.026 0.000 0.862 49 N CB 1.752 40.272 38.487 0.055 0.000 1.333 49 N HN 0.500 nan 8.380 nan 0.000 0.523 50 Q N 2.062 121.869 119.800 0.011 0.000 2.167 50 Q HA -0.023 4.316 4.340 -0.001 0.000 0.202 50 Q C 0.648 176.680 176.000 0.054 0.000 0.970 50 Q CA 1.837 57.648 55.803 0.013 0.000 0.855 50 Q CB 0.354 29.067 28.738 -0.041 0.000 0.911 50 Q HN 0.560 nan 8.270 nan 0.000 0.438 51 E N -0.129 120.096 120.200 0.042 0.000 2.051 51 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 51 E C 1.693 178.335 176.600 0.071 0.000 0.991 51 E CA 1.056 57.483 56.400 0.045 0.000 0.799 51 E CB -0.520 29.197 29.700 0.028 0.000 0.748 51 E HN 0.316 nan 8.360 nan 0.000 0.449 52 L N 0.631 121.912 121.223 0.097 0.000 2.017 52 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 52 L C 2.051 179.036 176.870 0.192 0.000 1.073 52 L CA 2.163 57.096 54.840 0.155 0.000 0.745 52 L CB -1.057 41.109 42.059 0.179 0.000 0.894 52 L HN 0.118 nan 8.230 nan 0.000 0.432 53 A N -0.712 122.216 122.820 0.179 0.000 1.892 53 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 53 A C 2.132 179.868 177.584 0.252 0.000 1.188 53 A CA 1.864 54.043 52.037 0.236 0.000 0.631 53 A CB -0.677 18.483 19.000 0.267 0.000 0.822 53 A HN 0.561 nan 8.150 nan 0.000 0.447 54 E N -0.320 120.019 120.200 0.232 0.000 2.058 54 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 54 E C 1.962 178.620 176.600 0.097 0.000 0.997 54 E CA 1.445 57.960 56.400 0.193 0.000 0.801 54 E CB -0.458 29.328 29.700 0.143 0.000 0.746 54 E HN 0.804 nan 8.360 nan 0.000 0.450 55 E N 0.423 120.648 120.200 0.042 0.000 2.058 55 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 55 E C 2.384 179.009 176.600 0.042 0.000 0.997 55 E CA 0.813 57.150 56.400 -0.106 0.000 0.801 55 E CB -0.070 29.447 29.700 -0.304 0.000 0.746 55 E HN 0.151 nan 8.360 nan 0.000 0.450 56 L N -0.330 121.047 121.223 0.256 0.000 2.017 56 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 56 L C 2.502 179.455 176.870 0.138 0.000 1.073 56 L CA 1.308 56.358 54.840 0.351 0.000 0.745 56 L CB -0.520 41.746 42.059 0.345 0.000 0.894 56 L HN 0.247 nan 8.230 nan 0.000 0.432 57 Y N 0.518 120.758 120.300 -0.100 0.000 2.224 57 Y HA -0.257 4.292 4.550 -0.001 0.000 0.289 57 Y C 2.453 178.232 175.900 -0.201 0.000 1.146 57 Y CA 1.207 59.117 58.100 -0.315 0.000 1.182 57 Y CB -0.174 37.810 38.460 -0.793 0.000 0.983 57 Y HN 0.133 nan 8.280 nan 0.000 0.524 58 A N -0.915 121.897 122.820 -0.013 0.000 2.121 58 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 58 A C 2.197 179.762 177.584 -0.032 0.000 1.154 58 A CA 1.727 53.750 52.037 -0.024 0.000 0.679 58 A CB -1.314 17.681 19.000 -0.008 0.000 0.795 58 A HN 0.580 nan 8.150 nan 0.000 0.458 59 T N -3.708 110.847 114.554 0.002 0.000 2.881 59 T HA 0.217 4.566 4.350 -0.001 0.000 0.270 59 T C 1.672 176.357 174.700 -0.026 0.000 1.068 59 T CA 1.366 63.491 62.100 0.041 0.000 1.131 59 T CB -0.590 68.349 68.868 0.118 0.000 0.871 59 T HN 1.673 nan 8.240 nan 0.000 0.479 60 G N 1.554 110.295 108.800 -0.098 0.000 2.162 60 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 60 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 60 G C -0.002 174.883 174.900 -0.026 0.000 0.976 60 G CA 0.124 45.183 45.100 -0.069 0.000 0.655 60 G HN 0.825 nan 8.290 nan 0.000 0.533 61 N N 0.129 118.781 118.700 -0.080 0.000 2.420 61 N HA 0.282 5.021 4.740 -0.001 0.000 0.249 61 N C 1.196 176.649 175.510 -0.095 0.000 1.033 61 N CA -0.295 52.683 53.050 -0.120 0.000 0.944 61 N CB 0.495 38.832 38.487 -0.250 0.000 1.113 61 N HN 0.226 nan 8.380 nan 0.000 0.502 62 Y N 4.855 125.106 120.300 -0.083 0.000 2.062 62 Y HA -0.320 4.229 4.550 -0.001 0.000 0.276 62 Y C 1.374 177.247 175.900 -0.045 0.000 1.189 62 Y CA 2.172 60.241 58.100 -0.051 0.000 1.130 62 Y CB -0.025 38.426 38.460 -0.015 0.000 0.959 62 Y HN 0.583 nan 8.280 nan 0.000 0.499 63 D N -0.079 120.166 120.400 -0.259 0.000 2.123 63 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 63 D C 2.240 178.495 176.300 -0.075 0.000 0.992 63 D CA 1.544 55.420 54.000 -0.206 0.000 0.833 63 D CB -0.421 40.407 40.800 0.046 0.000 0.954 63 D HN 0.530 nan 8.370 nan 0.000 0.455 64 A N 0.797 123.574 122.820 -0.071 0.000 1.930 64 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 64 A C 2.256 179.870 177.584 0.049 0.000 1.175 64 A CA 0.972 53.039 52.037 0.050 0.000 0.627 64 A CB -0.439 18.581 19.000 0.033 0.000 0.815 64 A HN 0.116 nan 8.150 nan 0.000 0.443 65 M N -2.383 117.140 119.600 -0.128 0.000 2.175 65 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 65 M C 2.183 178.442 176.300 -0.068 0.000 1.063 65 M CA 1.653 56.831 55.300 -0.203 0.000 1.119 65 M CB -0.436 31.863 32.600 -0.501 0.000 1.377 65 M HN 0.593 nan 8.290 nan 0.000 0.415 66 Y N 0.049 120.163 120.300 -0.309 0.000 2.200 66 Y HA -0.264 4.285 4.550 -0.002 0.000 0.290 66 Y C 2.146 178.050 175.900 0.007 0.000 1.137 66 Y CA 1.656 59.617 58.100 -0.231 0.000 1.163 66 Y CB -0.223 37.959 38.460 -0.464 0.000 0.988 66 Y HN 0.109 nan 8.280 nan 0.000 0.518 67 F N 0.375 120.391 119.950 0.110 0.000 2.234 67 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 67 F C 2.282 178.128 175.800 0.077 0.000 1.087 67 F CA 1.066 59.135 58.000 0.114 0.000 1.340 67 F CB -0.714 38.358 39.000 0.120 0.000 1.031 67 F HN 0.102 nan 8.300 nan 0.000 0.500 68 A N 0.177 123.074 122.820 0.128 0.000 1.902 68 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 68 A C 2.531 180.201 177.584 0.143 0.000 1.181 68 A CA 1.690 53.807 52.037 0.134 0.000 0.623 68 A CB -1.758 17.346 19.000 0.173 0.000 0.818 68 A HN 0.462 nan 8.150 nan 0.000 0.443 69 G N -0.064 108.807 108.800 0.117 0.000 2.422 69 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 69 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 69 G C 1.517 176.368 174.900 -0.082 0.000 1.146 69 G CA 1.099 46.274 45.100 0.125 0.000 0.769 69 G HN 0.490 nan 8.290 nan 0.000 0.547 70 I N 1.259 121.690 120.570 -0.231 0.000 2.179 70 I HA -0.116 4.053 4.170 -0.001 0.000 0.242 70 I C 2.484 178.449 176.117 -0.254 0.000 1.088 70 I CA 1.218 62.358 61.300 -0.267 0.000 1.357 70 I CB -0.153 37.635 38.000 -0.354 0.000 1.051 70 I HN 0.323 nan 8.210 nan 0.000 0.409 71 I N -1.314 119.059 120.570 -0.327 0.000 3.812 71 I HA 0.333 4.502 4.170 -0.001 0.000 0.320 71 I C 1.184 177.251 176.117 -0.083 0.000 1.276 71 I CA -0.398 60.774 61.300 -0.214 0.000 1.164 71 I CB -0.432 37.417 38.000 -0.251 0.000 1.009 71 I HN -0.044 nan 8.210 nan 0.000 0.431 72 A N 1.632 124.423 122.820 -0.050 0.000 2.366 72 A HA 0.152 4.471 4.320 -0.001 0.000 0.250 72 A C -0.222 177.310 177.584 -0.088 0.000 1.099 72 A CA 0.080 52.092 52.037 -0.043 0.000 0.794 72 A CB 0.160 19.109 19.000 -0.085 0.000 1.056 72 A HN 0.474 nan 8.150 nan 0.000 0.499 73 D N -0.149 120.180 120.400 -0.118 0.000 2.483 73 D HA 0.314 4.953 4.640 -0.001 0.000 0.281 73 D C -1.499 174.717 176.300 -0.141 0.000 1.174 73 D CA -1.735 52.203 54.000 -0.103 0.000 0.938 73 D CB 0.716 41.468 40.800 -0.079 0.000 1.002 73 D HN 0.146 nan 8.370 nan 0.000 0.501 74 P HA -0.254 nan 4.420 nan 0.000 0.217 74 P C 0.997 178.284 177.300 -0.021 0.000 1.148 74 P CA 1.260 64.327 63.100 -0.055 0.000 0.834 74 P CB 0.123 31.833 31.700 0.017 0.000 0.783 75 K N -0.229 120.145 120.400 -0.043 0.000 2.283 75 K HA 0.097 4.417 4.320 -0.001 0.000 0.202 75 K C 1.923 178.491 176.600 -0.053 0.000 1.048 75 K CA 1.275 57.538 56.287 -0.039 0.000 0.948 75 K CB -0.547 31.928 32.500 -0.041 0.000 0.742 75 K HN -0.004 nan 8.250 nan 0.000 0.458 76 A N 0.927 123.697 122.820 -0.083 0.000 2.267 76 A HA 0.288 4.607 4.320 -0.001 0.000 0.213 76 A C 0.620 178.118 177.584 -0.144 0.000 1.192 76 A CA -0.383 51.596 52.037 -0.096 0.000 0.851 76 A CB -0.121 18.825 19.000 -0.091 0.000 0.881 76 A HN 0.211 nan 8.150 nan 0.000 0.494 77 M N 1.652 121.128 119.600 -0.206 0.000 2.180 77 M HA 0.268 4.747 4.480 -0.001 0.000 0.358 77 M C 0.497 176.692 176.300 -0.174 0.000 1.233 77 M CA -0.295 54.782 55.300 -0.372 0.000 1.114 77 M CB 1.473 33.526 32.600 -0.911 0.000 1.594 77 M HN 0.376 nan 8.290 nan 0.000 0.467 78 S N 0.929 116.530 115.700 -0.164 0.000 2.707 78 S HA 0.225 4.694 4.470 -0.001 0.000 0.276 78 S C 0.876 175.513 174.600 0.061 0.000 1.179 78 S CA -0.741 57.441 58.200 -0.031 0.000 0.992 78 S CB 1.317 64.490 63.200 -0.044 0.000 1.030 78 S HN 0.854 nan 8.310 nan 0.000 0.554 79 E N 0.685 120.934 120.200 0.083 0.000 2.130 79 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 79 E C 1.926 178.602 176.600 0.127 0.000 0.998 79 E CA 1.555 58.019 56.400 0.108 0.000 0.806 79 E CB -0.415 29.290 29.700 0.009 0.000 0.738 79 E HN 0.658 nan 8.360 nan 0.000 0.459 80 S N 0.252 115.988 115.700 0.061 0.000 2.356 80 S HA -0.189 4.281 4.470 -0.001 0.000 0.223 80 S C 1.547 176.174 174.600 0.046 0.000 1.032 80 S CA 1.638 59.875 58.200 0.061 0.000 1.005 80 S CB -0.427 62.789 63.200 0.027 0.000 0.867 80 S HN 0.373 nan 8.310 nan 0.000 0.449 81 D N 0.334 120.692 120.400 -0.071 0.000 2.123 81 D HA -0.087 4.552 4.640 -0.001 0.000 0.196 81 D C 1.599 177.745 176.300 -0.257 0.000 0.992 81 D CA 1.137 55.003 54.000 -0.223 0.000 0.833 81 D CB -0.473 40.028 40.800 -0.497 0.000 0.954 81 D HN 0.467 nan 8.370 nan 0.000 0.455 82 F N 1.495 121.401 119.950 -0.074 0.000 2.234 82 F HA -0.085 4.442 4.527 -0.001 0.000 0.299 82 F C 2.230 178.245 175.800 0.360 0.000 1.087 82 F CA 0.761 58.802 58.000 0.068 0.000 1.340 82 F CB -0.169 38.848 39.000 0.029 0.000 1.031 82 F HN -0.119 nan 8.300 nan 0.000 0.500 83 D N -0.287 120.393 120.400 0.467 0.000 2.183 83 D HA -0.092 4.547 4.640 -0.001 0.000 0.203 83 D C 2.326 178.790 176.300 0.272 0.000 0.969 83 D CA 0.762 55.007 54.000 0.408 0.000 0.842 83 D CB -0.149 40.838 40.800 0.311 0.000 0.957 83 D HN 0.301 nan 8.370 nan 0.000 0.484 84 R N -0.216 120.436 120.500 0.253 0.000 2.075 84 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 84 R C 2.287 178.776 176.300 0.315 0.000 1.126 84 R CA 0.958 57.206 56.100 0.246 0.000 0.963 84 R CB -0.217 30.227 30.300 0.239 0.000 0.858 84 R HN 0.229 nan 8.270 nan 0.000 0.435 85 W N 0.755 122.045 121.300 -0.017 0.000 2.354 85 W HA -0.116 4.543 4.660 -0.001 0.000 0.315 85 W C 2.039 178.614 176.519 0.092 0.000 1.206 85 W CA 0.327 57.598 57.345 -0.123 0.000 1.290 85 W CB -0.838 28.405 29.460 -0.361 0.000 1.152 85 W HN 0.025 nan 8.180 nan 0.000 0.489 86 I N 0.654 121.393 120.570 0.282 0.000 2.361 86 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 86 I C 1.570 177.691 176.117 0.006 0.000 1.133 86 I CA 1.775 63.072 61.300 -0.005 0.000 1.413 86 I CB -0.647 37.029 38.000 -0.541 0.000 1.073 86 I HN -0.159 nan 8.210 nan 0.000 0.424 87 D N 0.068 120.517 120.400 0.081 0.000 2.310 87 D HA -0.036 4.603 4.640 -0.001 0.000 0.212 87 D C 2.020 178.395 176.300 0.125 0.000 0.965 87 D CA 1.258 55.305 54.000 0.078 0.000 0.879 87 D CB -0.256 40.601 40.800 0.096 0.000 0.921 87 D HN 0.498 nan 8.370 nan 0.000 0.510 88 G N -0.315 108.603 108.800 0.195 0.000 3.126 88 G HA2 0.254 4.214 3.960 -0.001 0.000 0.224 88 G HA3 0.254 4.214 3.960 -0.001 0.000 0.224 88 G C 0.581 175.596 174.900 0.191 0.000 1.142 88 G CA 0.155 45.378 45.100 0.204 0.000 0.759 88 G HN 0.255 nan 8.290 nan 0.000 0.550 89 A N 1.165 124.083 122.820 0.163 0.000 2.805 89 A HA 0.462 4.782 4.320 -0.001 0.000 0.301 89 A C 0.936 178.546 177.584 0.044 0.000 1.557 89 A CA -0.651 51.418 52.037 0.053 0.000 1.254 89 A CB -0.611 18.403 19.000 0.024 0.000 1.114 89 A HN 0.597 nan 8.150 nan 0.000 0.553 90 Y N 1.014 121.376 120.300 0.103 0.000 2.509 90 Y HA 0.305 4.855 4.550 -0.000 0.000 0.293 90 Y C 0.146 176.180 175.900 0.225 0.000 1.133 90 Y CA -0.151 58.027 58.100 0.130 0.000 1.283 90 Y CB -0.753 37.763 38.460 0.093 0.000 1.001 90 Y HN 0.522 nan 8.280 nan 0.000 0.555 91 F N -2.891 116.803 119.950 -0.426 0.000 2.685 91 F HA 0.379 4.906 4.527 -0.000 0.000 0.315 91 F C 1.014 176.645 175.800 -0.282 0.000 1.126 91 F CA -2.027 55.809 58.000 -0.274 0.000 0.950 91 F CB 0.421 39.229 39.000 -0.319 0.000 1.360 91 F HN -0.112 nan 8.300 nan 0.000 0.469 92 Y N 0.754 120.855 120.300 -0.332 0.000 2.193 92 Y HA -0.191 4.358 4.550 -0.001 0.000 0.285 92 Y C 1.932 177.395 175.900 -0.728 0.000 1.166 92 Y CA 1.948 59.788 58.100 -0.432 0.000 1.181 92 Y CB -0.805 37.509 38.460 -0.244 0.000 0.976 92 Y HN 0.601 nan 8.280 nan 0.000 0.520 93 M N 0.070 118.518 119.600 -1.919 0.000 2.202 93 M HA -0.171 4.309 4.480 -0.001 0.000 0.262 93 M C 2.007 177.920 176.300 -0.645 0.000 1.063 93 M CA 1.700 56.233 55.300 -1.278 0.000 1.097 93 M CB -0.361 31.468 32.600 -1.285 0.000 1.382 93 M HN 0.428 nan 8.290 nan 0.000 0.413 94 L N -0.798 119.955 121.223 -0.783 0.000 2.102 94 L HA -0.117 4.222 4.340 -0.001 0.000 0.202 94 L C 2.830 179.617 176.870 -0.139 0.000 1.076 94 L CA 1.290 55.959 54.840 -0.287 0.000 0.761 94 L CB -0.600 41.283 42.059 -0.293 0.000 0.921 94 L HN 0.354 nan 8.230 nan 0.000 0.444 95 S N -0.672 114.909 115.700 -0.199 0.000 2.368 95 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 95 S C 1.482 176.082 174.600 -0.000 0.000 1.029 95 S CA 1.357 59.514 58.200 -0.072 0.000 0.988 95 S CB -0.376 62.768 63.200 -0.093 0.000 0.838 95 S HN 0.350 nan 8.310 nan 0.000 0.462 96 D N 0.564 120.902 120.400 -0.102 0.000 2.149 96 D HA 0.060 4.699 4.640 -0.001 0.000 0.206 96 D C 1.400 177.835 176.300 0.224 0.000 0.967 96 D CA 1.069 55.076 54.000 0.012 0.000 0.848 96 D CB -0.416 40.258 40.800 -0.210 0.000 0.998 96 D HN 0.530 nan 8.370 nan 0.000 0.474 97 Y N 0.036 120.400 120.300 0.107 0.000 2.478 97 Y HA 0.210 4.760 4.550 -0.001 0.000 0.261 97 Y C 1.926 177.700 175.900 -0.209 0.000 1.127 97 Y CA -0.286 57.742 58.100 -0.120 0.000 1.288 97 Y CB -0.107 38.389 38.460 0.060 0.000 1.084 97 Y HN -0.172 nan 8.280 nan 0.000 0.530 98 V N -2.181 117.758 119.914 0.043 0.000 3.097 98 V HA -0.029 4.091 4.120 -0.001 0.000 0.223 98 V C 1.968 178.144 176.094 0.137 0.000 1.199 98 V CA 0.676 62.968 62.300 -0.013 0.000 1.260 98 V CB -0.638 31.207 31.823 0.037 0.000 1.155 98 V HN -0.032 nan 8.190 nan 0.000 0.509 99 V N 1.093 121.152 119.914 0.242 0.000 2.295 99 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 99 V C 2.776 179.061 176.094 0.318 0.000 1.049 99 V CA 2.377 64.896 62.300 0.365 0.000 1.024 99 V CB -1.148 30.899 31.823 0.373 0.000 0.648 99 V HN 0.548 nan 8.190 nan 0.000 0.447 100 A N 0.502 123.498 122.820 0.293 0.000 1.933 100 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 100 A C 2.393 180.186 177.584 0.350 0.000 1.175 100 A CA 2.131 54.364 52.037 0.328 0.000 0.628 100 A CB -0.718 18.506 19.000 0.374 0.000 0.814 100 A HN 0.620 nan 8.150 nan 0.000 0.444 101 V N -2.983 117.063 119.914 0.221 0.000 2.427 101 V HA -0.150 3.969 4.120 -0.001 0.000 0.248 101 V C 2.165 178.273 176.094 0.022 0.000 1.051 101 V CA 2.635 64.928 62.300 -0.012 0.000 1.048 101 V CB -1.757 29.804 31.823 -0.436 0.000 0.666 101 V HN 0.379 nan 8.190 nan 0.000 0.456 102 T N 1.266 115.852 114.554 0.052 0.000 2.777 102 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 102 T C 1.849 176.594 174.700 0.074 0.000 1.040 102 T CA 2.055 64.193 62.100 0.064 0.000 1.141 102 T CB -0.418 68.501 68.868 0.085 0.000 0.868 102 T HN 0.442 nan 8.240 nan 0.000 0.444 103 L N 2.147 123.372 121.223 0.003 0.000 2.083 103 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 103 L C 2.485 179.186 176.870 -0.282 0.000 1.083 103 L CA 2.036 56.602 54.840 -0.456 0.000 0.752 103 L CB -0.933 40.768 42.059 -0.596 0.000 0.899 103 L HN 0.330 nan 8.230 nan 0.000 0.433 104 S N -1.432 114.221 115.700 -0.078 0.000 2.469 104 S HA -0.157 4.313 4.470 -0.001 0.000 0.238 104 S C 1.412 175.990 174.600 -0.037 0.000 0.998 104 S CA 1.259 59.445 58.200 -0.023 0.000 0.957 104 S CB -0.618 62.680 63.200 0.164 0.000 0.764 104 S HN 0.722 nan 8.310 nan 0.000 0.514 105 E N 1.531 121.706 120.200 -0.042 0.000 2.501 105 E HA 0.163 4.512 4.350 -0.001 0.000 0.201 105 E C 0.568 177.140 176.600 -0.047 0.000 1.016 105 E CA 0.067 56.447 56.400 -0.033 0.000 0.920 105 E CB 0.634 30.325 29.700 -0.016 0.000 1.023 105 E HN 0.706 nan 8.360 nan 0.000 0.474 106 S N 0.054 115.703 115.700 -0.086 0.000 2.694 106 S HA 0.206 4.676 4.470 -0.001 0.000 0.278 106 S C 0.655 175.190 174.600 -0.109 0.000 1.152 106 S CA -0.588 57.570 58.200 -0.069 0.000 1.010 106 S CB 0.867 64.009 63.200 -0.097 0.000 1.104 106 S HN -0.034 nan 8.310 nan 0.000 0.547 107 N N -0.141 118.503 118.700 -0.095 0.000 2.299 107 N HA 0.274 5.014 4.740 -0.001 0.000 0.187 107 N C 0.791 176.217 175.510 -0.140 0.000 1.099 107 N CA 0.463 53.450 53.050 -0.106 0.000 0.867 107 N CB -0.129 38.312 38.487 -0.077 0.000 0.974 107 N HN 0.716 nan 8.380 nan 0.000 0.477 108 I N -3.764 116.697 120.570 -0.181 0.000 3.856 108 I HA 0.538 4.708 4.170 -0.001 0.000 0.330 108 I C 1.381 177.291 176.117 -0.345 0.000 1.546 108 I CA -0.409 60.754 61.300 -0.228 0.000 1.132 108 I CB 0.215 38.099 38.000 -0.194 0.000 1.157 108 I HN -0.163 nan 8.210 nan 0.000 0.440 109 A N 1.846 124.453 122.820 -0.354 0.000 1.859 109 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 109 A C 2.331 179.650 177.584 -0.442 0.000 1.209 109 A CA 2.339 54.122 52.037 -0.425 0.000 0.639 109 A CB -0.764 18.042 19.000 -0.323 0.000 0.835 109 A HN 0.652 nan 8.150 nan 0.000 0.450 110 Q N -0.891 118.689 119.800 -0.366 0.000 2.124 110 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 110 Q C 1.667 177.521 176.000 -0.242 0.000 0.977 110 Q CA 1.423 57.026 55.803 -0.334 0.000 0.850 110 Q CB -0.271 28.355 28.738 -0.187 0.000 0.901 110 Q HN 0.669 nan 8.270 nan 0.000 0.429 111 D N -0.007 120.245 120.400 -0.247 0.000 2.084 111 D HA -0.126 4.513 4.640 -0.001 0.000 0.194 111 D C 2.067 178.176 176.300 -0.318 0.000 0.990 111 D CA 1.089 54.954 54.000 -0.224 0.000 0.826 111 D CB -0.144 40.539 40.800 -0.194 0.000 0.971 111 D HN 0.062 nan 8.370 nan 0.000 0.453 112 V N 1.854 121.484 119.914 -0.474 0.000 2.295 112 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 112 V C 2.641 178.219 176.094 -0.859 0.000 1.049 112 V CA 1.786 63.622 62.300 -0.773 0.000 1.024 112 V CB -0.905 30.292 31.823 -1.043 0.000 0.648 112 V HN 0.164 nan 8.190 nan 0.000 0.447 113 A N 0.167 122.612 122.820 -0.625 0.000 1.892 113 A HA -0.320 3.999 4.320 -0.001 0.000 0.218 113 A C 1.997 179.475 177.584 -0.177 0.000 1.188 113 A CA 2.349 54.187 52.037 -0.332 0.000 0.631 113 A CB -0.799 18.040 19.000 -0.268 0.000 0.822 113 A HN 0.556 nan 8.150 nan 0.000 0.447 114 D N -0.102 120.203 120.400 -0.157 0.000 2.123 114 D HA -0.181 4.458 4.640 -0.001 0.000 0.196 114 D C 2.053 178.278 176.300 -0.125 0.000 0.992 114 D CA 1.863 55.780 54.000 -0.138 0.000 0.833 114 D CB -0.315 40.422 40.800 -0.104 0.000 0.954 114 D HN 0.831 nan 8.370 nan 0.000 0.455 115 K N -0.381 119.939 120.400 -0.134 0.000 2.148 115 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 115 K C 2.014 178.687 176.600 0.122 0.000 1.050 115 K CA 0.728 56.992 56.287 -0.038 0.000 0.942 115 K CB -0.442 32.021 32.500 -0.062 0.000 0.724 115 K HN 0.099 nan 8.250 nan 0.000 0.446 116 W N 1.769 123.018 121.300 -0.084 0.000 2.388 116 W HA 0.105 4.764 4.660 -0.001 0.000 0.294 116 W C 1.925 178.388 176.519 -0.094 0.000 1.212 116 W CA -0.002 57.303 57.345 -0.067 0.000 1.271 116 W CB -0.542 28.881 29.460 -0.062 0.000 1.126 116 W HN -0.004 nan 8.180 nan 0.000 0.535 117 I N 0.065 120.653 120.570 0.031 0.000 2.493 117 I HA -0.202 3.967 4.170 -0.001 0.000 0.254 117 I C 2.274 178.369 176.117 -0.037 0.000 1.160 117 I CA 1.395 62.609 61.300 -0.142 0.000 1.445 117 I CB -0.565 37.097 38.000 -0.563 0.000 1.086 117 I HN -0.143 nan 8.210 nan 0.000 0.433 118 A N -0.025 122.783 122.820 -0.019 0.000 2.238 118 A HA -0.036 4.284 4.320 -0.001 0.000 0.210 118 A C 2.317 179.925 177.584 0.040 0.000 1.179 118 A CA 0.829 52.867 52.037 0.003 0.000 0.827 118 A CB -0.420 18.569 19.000 -0.019 0.000 0.856 118 A HN 0.453 nan 8.150 nan 0.000 0.488 119 S N -0.988 114.756 115.700 0.073 0.000 2.399 119 S HA 0.192 4.662 4.470 -0.001 0.000 0.231 119 S C 1.722 176.353 174.600 0.052 0.000 1.022 119 S CA 1.557 59.802 58.200 0.076 0.000 0.983 119 S CB -0.573 62.685 63.200 0.098 0.000 0.803 119 S HN 1.856 nan 8.310 nan 0.000 0.480 120 G N 0.737 109.570 108.800 0.054 0.000 2.176 120 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.253 120 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.253 120 G C -0.234 174.691 174.900 0.041 0.000 0.979 120 G CA 0.244 45.373 45.100 0.048 0.000 0.641 120 G HN 0.773 nan 8.290 nan 0.000 0.530 121 D N 0.040 120.459 120.400 0.033 0.000 2.274 121 D HA 0.498 5.138 4.640 -0.001 0.000 0.239 121 D C 1.333 177.644 176.300 0.019 0.000 1.104 121 D CA 0.207 54.216 54.000 0.015 0.000 0.840 121 D CB 0.755 41.545 40.800 -0.017 0.000 1.100 121 D HN 0.282 nan 8.370 nan 0.000 0.477 122 E N 3.491 123.707 120.200 0.028 0.000 2.068 122 E HA -0.256 4.093 4.350 -0.001 0.000 0.207 122 E C 1.309 177.927 176.600 0.029 0.000 1.032 122 E CA 1.360 57.782 56.400 0.037 0.000 0.839 122 E CB 0.050 29.773 29.700 0.037 0.000 0.758 122 E HN 0.499 nan 8.360 nan 0.000 0.457 123 L N 0.663 121.888 121.223 0.003 0.000 2.093 123 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 123 L C 2.447 179.265 176.870 -0.088 0.000 1.085 123 L CA 1.613 56.438 54.840 -0.024 0.000 0.755 123 L CB -1.038 41.003 42.059 -0.029 0.000 0.904 123 L HN 0.208 nan 8.230 nan 0.000 0.435 124 K N -0.589 119.719 120.400 -0.154 0.000 2.026 124 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 124 K C 2.164 178.736 176.600 -0.046 0.000 1.048 124 K CA 1.248 57.349 56.287 -0.311 0.000 0.929 124 K CB -0.071 32.207 32.500 -0.369 0.000 0.713 124 K HN 0.238 nan 8.250 nan 0.000 0.439 125 M N 0.027 119.657 119.600 0.051 0.000 2.117 125 M HA -0.170 4.309 4.480 -0.001 0.000 0.262 125 M C 2.479 178.936 176.300 0.262 0.000 1.065 125 M CA 1.270 56.667 55.300 0.162 0.000 1.114 125 M CB -0.313 32.406 32.600 0.198 0.000 1.361 125 M HN 0.111 nan 8.290 nan 0.000 0.408 126 S N 0.366 116.172 115.700 0.178 0.000 2.368 126 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 126 S C 1.973 176.668 174.600 0.159 0.000 1.030 126 S CA 1.452 59.752 58.200 0.167 0.000 0.999 126 S CB -0.139 63.105 63.200 0.072 0.000 0.844 126 S HN 0.504 nan 8.310 nan 0.000 0.459 127 A N 0.700 123.590 122.820 0.116 0.000 1.933 127 A HA 0.148 4.467 4.320 -0.001 0.000 0.218 127 A C 2.305 180.038 177.584 0.248 0.000 1.175 127 A CA 1.743 53.880 52.037 0.166 0.000 0.628 127 A CB -1.540 17.522 19.000 0.104 0.000 0.814 127 A HN 0.622 nan 8.150 nan 0.000 0.444 128 G N -1.384 107.573 108.800 0.262 0.000 2.414 128 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.215 128 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.215 128 G C 1.391 176.308 174.900 0.028 0.000 1.188 128 G CA 0.914 46.099 45.100 0.141 0.000 0.783 128 G HN 0.653 nan 8.290 nan 0.000 0.537 129 W N 1.257 122.568 121.300 0.019 0.000 2.363 129 W HA 0.029 4.688 4.660 -0.002 0.000 0.296 129 W C 3.147 179.623 176.519 -0.072 0.000 1.212 129 W CA 1.154 58.455 57.345 -0.075 0.000 1.260 129 W CB -0.218 29.156 29.460 -0.143 0.000 1.131 129 W HN 0.119 nan 8.180 nan 0.000 0.530 130 S N -0.546 115.207 115.700 0.088 0.000 2.368 130 S HA -0.274 4.195 4.470 -0.001 0.000 0.225 130 S C 1.831 176.084 174.600 -0.580 0.000 1.030 130 S CA 1.347 59.375 58.200 -0.286 0.000 0.999 130 S CB -1.088 62.076 63.200 -0.060 0.000 0.844 130 S HN 0.479 nan 8.310 nan 0.000 0.459 131 C N 0.880 120.083 119.300 -0.160 0.000 2.413 131 C HA -0.148 4.311 4.460 -0.001 0.000 0.276 131 C C 2.276 177.173 174.990 -0.155 0.000 1.248 131 C CA 0.723 59.678 59.018 -0.106 0.000 1.742 131 C CB -1.570 26.120 27.740 -0.083 0.000 2.017 131 C HN 0.643 nan 8.230 nan 0.000 0.481 132 Y N 0.297 120.530 120.300 -0.112 0.000 2.274 132 Y HA -0.181 4.368 4.550 -0.002 0.000 0.290 132 Y C 2.840 178.720 175.900 -0.034 0.000 1.145 132 Y CA 2.006 60.095 58.100 -0.018 0.000 1.203 132 Y CB -0.585 37.918 38.460 0.073 0.000 0.984 132 Y HN 0.441 nan 8.280 nan 0.000 0.533 133 C N -1.509 117.765 119.300 -0.043 0.000 2.429 133 C HA -0.224 4.236 4.460 -0.001 0.000 0.277 133 C C 2.509 177.527 174.990 0.046 0.000 1.262 133 C CA 0.731 59.645 59.018 -0.173 0.000 1.733 133 C CB -1.536 25.849 27.740 -0.590 0.000 2.010 133 C HN 0.724 nan 8.230 nan 0.000 0.483 134 W N 0.511 121.908 121.300 0.162 0.000 2.418 134 W HA 0.023 4.681 4.660 -0.003 0.000 0.292 134 W C 2.385 178.963 176.519 0.098 0.000 1.213 134 W CA -0.188 57.239 57.345 0.137 0.000 1.283 134 W CB -0.596 28.929 29.460 0.108 0.000 1.119 134 W HN 0.217 nan 8.180 nan 0.000 0.542 135 L N 0.355 121.733 121.223 0.259 0.000 2.042 135 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 135 L C 2.282 179.326 176.870 0.290 0.000 1.076 135 L CA 1.279 56.259 54.840 0.232 0.000 0.749 135 L CB -0.836 41.315 42.059 0.152 0.000 0.893 135 L HN 0.090 nan 8.230 nan 0.000 0.432 136 L N -0.764 120.503 121.223 0.073 0.000 2.353 136 L HA -0.116 4.223 4.340 -0.001 0.000 0.220 136 L C 2.295 179.234 176.870 0.114 0.000 1.133 136 L CA 0.921 55.730 54.840 -0.051 0.000 0.798 136 L CB -0.688 41.259 42.059 -0.187 0.000 0.922 136 L HN 0.309 nan 8.230 nan 0.000 0.445 137 G N -1.079 107.824 108.800 0.172 0.000 2.656 137 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.211 137 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.211 137 G C 1.279 176.243 174.900 0.107 0.000 1.137 137 G CA -0.057 45.122 45.100 0.131 0.000 0.802 137 G HN 0.275 nan 8.290 nan 0.000 0.527 138 N N 0.422 119.217 118.700 0.158 0.000 2.333 138 N HA 0.100 4.839 4.740 -0.001 0.000 0.178 138 N C 0.879 176.453 175.510 0.106 0.000 1.018 138 N CA 0.399 53.517 53.050 0.114 0.000 0.882 138 N CB 0.243 38.800 38.487 0.116 0.000 0.984 138 N HN 0.297 nan 8.380 nan 0.000 0.434 139 R N 0.295 120.909 120.500 0.190 0.000 2.832 139 R HA 0.380 4.719 4.340 -0.001 0.000 0.271 139 R C -0.144 176.301 176.300 0.242 0.000 0.996 139 R CA -0.890 55.305 56.100 0.158 0.000 0.977 139 R CB 1.401 31.731 30.300 0.051 0.000 1.168 139 R HN -0.180 nan 8.270 nan 0.000 0.482 140 K N 1.323 121.805 120.400 0.135 0.000 2.276 140 K HA 0.004 4.324 4.320 -0.001 0.000 0.259 140 K C 0.430 177.208 176.600 0.297 0.000 1.001 140 K CA 0.009 56.389 56.287 0.155 0.000 0.927 140 K CB 0.507 33.048 32.500 0.069 0.000 0.969 140 K HN 0.559 nan 8.250 nan 0.000 0.490 141 D N 1.036 121.627 120.400 0.318 0.000 2.221 141 D HA -0.148 4.491 4.640 -0.001 0.000 0.204 141 D C 0.953 177.516 176.300 0.438 0.000 0.982 141 D CA 1.009 55.317 54.000 0.513 0.000 0.857 141 D CB 0.053 40.976 40.800 0.207 0.000 0.934 141 D HN 0.461 nan 8.370 nan 0.000 0.475 142 N N 0.741 119.558 118.700 0.195 0.000 2.585 142 N HA -0.077 4.663 4.740 -0.001 0.000 0.188 142 N C 1.323 176.837 175.510 0.007 0.000 1.102 142 N CA 0.450 53.559 53.050 0.098 0.000 0.920 142 N CB 0.201 38.714 38.487 0.043 0.000 0.963 142 N HN 0.115 nan 8.380 nan 0.000 0.447 143 A N 0.011 122.766 122.820 -0.109 0.000 2.275 143 A HA 0.265 4.584 4.320 -0.001 0.000 0.212 143 A C 0.133 177.297 177.584 -0.700 0.000 1.201 143 A CA 0.030 51.805 52.037 -0.437 0.000 0.843 143 A CB 0.075 18.696 19.000 -0.631 0.000 0.873 143 A HN 0.052 nan 8.150 nan 0.000 0.492 144 F N -1.573 118.427 119.950 0.083 0.000 2.611 144 F HA 0.556 5.081 4.527 -0.003 0.000 0.324 144 F C 0.593 176.442 175.800 0.081 0.000 1.061 144 F CA -1.020 57.015 58.000 0.058 0.000 0.954 144 F CB 1.641 40.637 39.000 -0.008 0.000 1.301 144 F HN -0.146 nan 8.300 nan 0.000 0.482 145 S N 0.580 116.428 115.700 0.247 0.000 2.438 145 S HA 0.155 4.625 4.470 -0.001 0.000 0.293 145 S C 0.858 175.560 174.600 0.171 0.000 1.141 145 S CA -0.457 57.843 58.200 0.167 0.000 1.080 145 S CB 0.818 64.079 63.200 0.103 0.000 0.978 145 S HN 0.819 nan 8.310 nan 0.000 0.479 146 E N 3.494 123.830 120.200 0.226 0.000 2.077 146 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 146 E C 1.842 178.532 176.600 0.149 0.000 0.989 146 E CA 1.732 58.292 56.400 0.267 0.000 0.800 146 E CB -0.167 29.690 29.700 0.263 0.000 0.746 146 E HN 0.875 nan 8.360 nan 0.000 0.452 147 S N 0.482 116.245 115.700 0.105 0.000 2.399 147 S HA -0.194 4.275 4.470 -0.001 0.000 0.231 147 S C 1.960 176.588 174.600 0.047 0.000 1.022 147 S CA 1.306 59.547 58.200 0.069 0.000 0.983 147 S CB -0.215 63.016 63.200 0.052 0.000 0.803 147 S HN 0.195 nan 8.310 nan 0.000 0.480 148 K N 0.866 121.290 120.400 0.041 0.000 2.001 148 K HA -0.022 4.297 4.320 -0.001 0.000 0.208 148 K C 2.027 178.619 176.600 -0.014 0.000 1.048 148 K CA 1.421 57.712 56.287 0.006 0.000 0.932 148 K CB -0.259 32.253 32.500 0.020 0.000 0.715 148 K HN 0.275 nan 8.250 nan 0.000 0.437 149 I N 1.369 121.932 120.570 -0.013 0.000 2.208 149 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 149 I C 2.559 178.723 176.117 0.078 0.000 1.097 149 I CA 1.289 62.584 61.300 -0.007 0.000 1.363 149 I CB -1.464 36.395 38.000 -0.235 0.000 1.051 149 I HN 0.292 nan 8.210 nan 0.000 0.413 150 S N 0.643 116.385 115.700 0.070 0.000 2.370 150 S HA -0.201 4.269 4.470 -0.001 0.000 0.226 150 S C 1.630 176.272 174.600 0.069 0.000 1.033 150 S CA 1.722 59.972 58.200 0.082 0.000 1.011 150 S CB -0.176 63.072 63.200 0.080 0.000 0.852 150 S HN 0.392 nan 8.310 nan 0.000 0.457 151 D N 0.781 121.208 120.400 0.044 0.000 2.219 151 D HA -0.007 4.632 4.640 -0.001 0.000 0.205 151 D C 1.915 178.237 176.300 0.037 0.000 0.970 151 D CA 0.909 54.925 54.000 0.028 0.000 0.851 151 D CB -0.284 40.518 40.800 0.003 0.000 0.943 151 D HN 0.491 nan 8.370 nan 0.000 0.488 152 M N -0.070 119.555 119.600 0.042 0.000 2.175 152 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 152 M C 2.222 178.639 176.300 0.196 0.000 1.063 152 M CA 0.882 56.222 55.300 0.066 0.000 1.119 152 M CB -0.109 32.431 32.600 -0.100 0.000 1.377 152 M HN -0.017 nan 8.290 nan 0.000 0.415 153 L N -0.222 121.148 121.223 0.244 0.000 2.017 153 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 153 L C 2.623 179.542 176.870 0.082 0.000 1.073 153 L CA 1.082 56.042 54.840 0.200 0.000 0.745 153 L CB -0.695 41.445 42.059 0.135 0.000 0.894 153 L HN 0.278 nan 8.230 nan 0.000 0.432 154 E N -0.360 119.877 120.200 0.062 0.000 2.077 154 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 154 E C 2.128 178.739 176.600 0.019 0.000 0.989 154 E CA 1.375 57.794 56.400 0.031 0.000 0.800 154 E CB -0.235 29.482 29.700 0.027 0.000 0.746 154 E HN 0.471 nan 8.360 nan 0.000 0.452 155 M N 0.283 119.904 119.600 0.035 0.000 2.117 155 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 155 M C 2.201 178.489 176.300 -0.020 0.000 1.065 155 M CA 1.104 56.424 55.300 0.033 0.000 1.114 155 M CB 0.067 32.722 32.600 0.092 0.000 1.361 155 M HN -0.069 nan 8.290 nan 0.000 0.408 156 V N 0.559 120.430 119.914 -0.071 0.000 2.343 156 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 156 V C 2.297 178.299 176.094 -0.153 0.000 1.051 156 V CA 2.077 64.246 62.300 -0.219 0.000 1.036 156 V CB -0.862 30.806 31.823 -0.259 0.000 0.654 156 V HN 0.519 nan 8.190 nan 0.000 0.451 157 K N -0.165 120.188 120.400 -0.079 0.000 2.063 157 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 157 K C 1.659 178.238 176.600 -0.035 0.000 1.048 157 K CA 1.946 58.197 56.287 -0.060 0.000 0.928 157 K CB -0.166 32.322 32.500 -0.020 0.000 0.713 157 K HN 0.461 nan 8.250 nan 0.000 0.442 158 D N -0.762 119.627 120.400 -0.017 0.000 2.333 158 D HA -0.053 4.587 4.640 -0.001 0.000 0.208 158 D C 1.421 177.736 176.300 0.026 0.000 0.984 158 D CA 1.313 55.319 54.000 0.009 0.000 0.873 158 D CB 0.688 41.487 40.800 -0.002 0.000 0.935 158 D HN 0.462 nan 8.370 nan 0.000 0.521 159 T N -2.631 111.924 114.554 0.001 0.000 3.016 159 T HA 0.165 4.515 4.350 -0.001 0.000 0.271 159 T C 1.846 176.557 174.700 0.018 0.000 0.968 159 T CA -0.324 61.803 62.100 0.044 0.000 0.891 159 T CB -0.130 68.742 68.868 0.006 0.000 1.149 159 T HN 0.023 nan 8.240 nan 0.000 0.524 160 I N 1.509 121.996 120.570 -0.138 0.000 2.194 160 I HA -0.247 3.923 4.170 -0.001 0.000 0.246 160 I C 2.252 178.252 176.117 -0.193 0.000 1.093 160 I CA 1.596 62.746 61.300 -0.250 0.000 1.355 160 I CB -0.106 37.658 38.000 -0.393 0.000 1.046 160 I HN 0.298 nan 8.210 nan 0.000 0.413 161 H N -0.359 118.672 119.070 -0.065 0.000 2.521 161 H HA -0.105 4.450 4.556 -0.001 0.000 0.286 161 H C 1.169 176.287 175.328 -0.350 0.000 1.034 161 H CA 1.307 57.224 56.048 -0.217 0.000 1.278 161 H CB -0.315 29.267 29.762 -0.299 0.000 1.386 161 H HN 0.626 nan 8.280 nan 0.000 0.567 162 H N -1.392 117.710 119.070 0.053 0.000 2.652 162 H HA 0.247 4.802 4.556 -0.001 0.000 0.274 162 H C 0.678 176.008 175.328 0.005 0.000 1.021 162 H CA -0.156 55.910 56.048 0.029 0.000 1.187 162 H CB 0.705 30.482 29.762 0.025 0.000 1.505 162 H HN -0.036 nan 8.280 nan 0.000 0.530 163 S N 1.650 117.392 115.700 0.070 0.000 2.614 163 S HA 0.206 4.675 4.470 -0.001 0.000 0.265 163 S C -2.202 172.406 174.600 0.013 0.000 1.303 163 S CA -1.123 57.093 58.200 0.027 0.000 1.000 163 S CB 0.895 64.073 63.200 -0.037 0.000 0.935 163 S HN 0.076 nan 8.310 nan 0.000 0.551 164 P HA 0.109 nan 4.420 nan 0.000 0.269 164 P C 0.736 178.033 177.300 -0.006 0.000 1.209 164 P CA -0.136 62.974 63.100 0.016 0.000 0.776 164 P CB 0.427 32.144 31.700 0.028 0.000 0.876 165 E N 2.247 122.444 120.200 -0.005 0.000 2.035 165 E HA -0.245 4.104 4.350 -0.001 0.000 0.204 165 E C 1.816 178.387 176.600 -0.047 0.000 1.025 165 E CA 1.652 58.038 56.400 -0.024 0.000 0.835 165 E CB -0.461 29.231 29.700 -0.013 0.000 0.764 165 E HN 0.336 nan 8.360 nan 0.000 0.457 166 R N 0.195 120.675 120.500 -0.032 0.000 2.120 166 R HA -0.033 4.307 4.340 -0.001 0.000 0.234 166 R C 2.365 178.637 176.300 -0.047 0.000 1.123 166 R CA 1.206 57.274 56.100 -0.053 0.000 0.975 166 R CB -1.102 29.201 30.300 0.005 0.000 0.866 166 R HN 0.263 nan 8.270 nan 0.000 0.446 167 T N 0.993 115.531 114.554 -0.025 0.000 2.821 167 T HA -0.066 4.284 4.350 -0.001 0.000 0.267 167 T C 1.742 176.354 174.700 -0.146 0.000 1.046 167 T CA 1.077 63.157 62.100 -0.032 0.000 1.139 167 T CB 0.045 68.920 68.868 0.012 0.000 0.871 167 T HN 0.294 nan 8.240 nan 0.000 0.454 168 K N 1.132 121.452 120.400 -0.134 0.000 2.063 168 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 168 K C 2.755 179.255 176.600 -0.168 0.000 1.048 168 K CA 1.410 57.593 56.287 -0.174 0.000 0.928 168 K CB -0.336 32.095 32.500 -0.116 0.000 0.713 168 K HN 0.217 nan 8.250 nan 0.000 0.442 169 S N 0.704 116.330 115.700 -0.123 0.000 2.359 169 S HA -0.192 4.277 4.470 -0.001 0.000 0.224 169 S C 2.111 176.667 174.600 -0.073 0.000 1.035 169 S CA 1.424 59.566 58.200 -0.096 0.000 1.018 169 S CB -0.236 62.892 63.200 -0.120 0.000 0.876 169 S HN 0.382 nan 8.310 nan 0.000 0.448 170 A N 1.399 124.175 122.820 -0.072 0.000 1.902 170 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 170 A C 2.297 179.820 177.584 -0.101 0.000 1.181 170 A CA 1.758 53.783 52.037 -0.021 0.000 0.623 170 A CB -0.717 18.325 19.000 0.071 0.000 0.818 170 A HN 0.652 nan 8.150 nan 0.000 0.443 171 M N -0.520 118.856 119.600 -0.374 0.000 2.159 171 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 171 M C 2.156 178.299 176.300 -0.263 0.000 1.063 171 M CA 1.543 56.455 55.300 -0.647 0.000 1.110 171 M CB -0.484 31.586 32.600 -0.884 0.000 1.374 171 M HN 0.586 nan 8.290 nan 0.000 0.411 172 N N 0.570 119.165 118.700 -0.175 0.000 2.216 172 N HA -0.167 4.573 4.740 -0.001 0.000 0.183 172 N C 1.469 176.966 175.510 -0.021 0.000 1.017 172 N CA 1.117 54.112 53.050 -0.093 0.000 0.861 172 N CB -0.145 38.296 38.487 -0.077 0.000 0.986 172 N HN 0.285 nan 8.380 nan 0.000 0.428 173 N N 0.542 119.247 118.700 0.008 0.000 2.244 173 N HA -0.150 4.589 4.740 -0.001 0.000 0.183 173 N C 1.539 177.078 175.510 0.049 0.000 1.016 173 N CA 0.708 53.786 53.050 0.047 0.000 0.866 173 N CB -0.554 37.968 38.487 0.059 0.000 0.980 173 N HN 0.220 nan 8.380 nan 0.000 0.430 174 F N 0.965 120.868 119.950 -0.079 0.000 2.102 174 F HA 0.002 4.530 4.527 0.002 0.000 0.298 174 F C 1.990 177.764 175.800 -0.043 0.000 1.105 174 F CA 1.081 59.058 58.000 -0.039 0.000 1.239 174 F CB -0.361 38.644 39.000 0.009 0.000 0.991 174 F HN 0.028 nan 8.300 nan 0.000 0.474 175 L N 0.117 121.320 121.223 -0.034 0.000 2.012 175 L HA -0.298 4.042 4.340 -0.001 0.000 0.210 175 L C 2.422 179.220 176.870 -0.119 0.000 1.073 175 L CA 1.531 56.308 54.840 -0.104 0.000 0.748 175 L CB -0.911 41.117 42.059 -0.051 0.000 0.891 175 L HN 0.218 nan 8.230 nan 0.000 0.431 176 N N -0.455 118.209 118.700 -0.060 0.000 2.043 176 N HA -0.158 4.581 4.740 -0.001 0.000 0.193 176 N C 1.763 177.260 175.510 -0.022 0.000 1.037 176 N CA 2.160 55.201 53.050 -0.016 0.000 0.851 176 N CB -0.400 38.105 38.487 0.030 0.000 1.027 176 N HN 0.334 nan 8.380 nan 0.000 0.422 177 T N 1.176 115.696 114.554 -0.057 0.000 2.788 177 T HA -0.045 4.304 4.350 -0.001 0.000 0.268 177 T C 2.216 176.848 174.700 -0.113 0.000 1.044 177 T CA 0.708 62.777 62.100 -0.052 0.000 1.139 177 T CB -0.315 68.517 68.868 -0.059 0.000 0.867 177 T HN -0.018 nan 8.240 nan 0.000 0.454 178 V N 1.676 121.423 119.914 -0.279 0.000 2.307 178 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 178 V C 2.931 179.014 176.094 -0.019 0.000 1.045 178 V CA 1.600 63.762 62.300 -0.229 0.000 1.024 178 V CB -1.202 30.360 31.823 -0.435 0.000 0.651 178 V HN 0.533 nan 8.190 nan 0.000 0.449 179 A N -0.203 122.600 122.820 -0.028 0.000 1.940 179 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 179 A C 2.083 179.796 177.584 0.216 0.000 1.176 179 A CA 1.901 53.982 52.037 0.073 0.000 0.631 179 A CB -0.344 18.663 19.000 0.012 0.000 0.814 179 A HN 0.441 nan 8.150 nan 0.000 0.446 180 I N -1.399 119.247 120.570 0.126 0.000 2.927 180 I HA 0.046 4.215 4.170 -0.001 0.000 0.268 180 I C 1.579 177.764 176.117 0.113 0.000 1.153 180 I CA 1.064 62.442 61.300 0.129 0.000 1.459 180 I CB -0.806 37.271 38.000 0.129 0.000 1.149 180 I HN 0.167 nan 8.210 nan 0.000 0.443 181 S N -0.743 115.016 115.700 0.098 0.000 2.540 181 S HA 0.092 4.562 4.470 -0.001 0.000 0.218 181 S C 0.284 174.959 174.600 0.125 0.000 0.977 181 S CA -0.077 58.179 58.200 0.094 0.000 0.918 181 S CB 0.102 63.351 63.200 0.081 0.000 0.806 181 S HN 0.358 nan 8.310 nan 0.000 0.496 182 Y N 2.117 122.397 120.300 -0.034 0.000 2.584 182 Y HA 0.314 4.866 4.550 0.004 0.000 0.358 182 Y C 1.009 176.914 175.900 0.009 0.000 1.028 182 Y CA -1.178 56.899 58.100 -0.038 0.000 1.148 182 Y CB -0.087 38.301 38.460 -0.121 0.000 1.126 182 Y HN -0.017 nan 8.280 nan 0.000 0.658 183 V N 0.888 120.713 119.914 -0.149 0.000 2.439 183 V HA -0.159 3.960 4.120 -0.001 0.000 0.253 183 V C -1.018 174.973 176.094 -0.172 0.000 1.074 183 V CA 1.532 63.767 62.300 -0.109 0.000 1.076 183 V CB -1.537 30.224 31.823 -0.103 0.000 0.664 183 V HN 0.441 nan 8.190 nan 0.000 0.461 184 P HA -0.081 nan 4.420 nan 0.000 0.218 184 P C 1.294 178.533 177.300 -0.103 0.000 1.146 184 P CA 1.415 64.328 63.100 -0.311 0.000 0.813 184 P CB -0.132 31.247 31.700 -0.534 0.000 0.778 185 L N -2.558 118.648 121.223 -0.028 0.000 3.066 185 L HA 0.160 4.499 4.340 -0.001 0.000 0.265 185 L C 2.015 178.929 176.870 0.074 0.000 1.232 185 L CA -0.245 54.656 54.840 0.101 0.000 1.031 185 L CB -0.585 41.613 42.059 0.230 0.000 1.379 185 L HN 0.124 nan 8.230 nan 0.000 0.563 186 H N 1.350 120.413 119.070 -0.012 0.000 2.290 186 H HA -0.215 4.344 4.556 0.005 0.000 0.298 186 H C 1.450 176.777 175.328 -0.002 0.000 1.087 186 H CA 2.404 58.447 56.048 -0.009 0.000 1.291 186 H CB 0.572 30.323 29.762 -0.019 0.000 1.369 186 H HN 0.364 nan 8.280 nan 0.000 0.492 187 E N 0.761 120.892 120.200 -0.115 0.000 2.058 187 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 187 E C 2.438 178.959 176.600 -0.132 0.000 0.997 187 E CA 1.243 57.555 56.400 -0.147 0.000 0.801 187 E CB -0.175 29.518 29.700 -0.010 0.000 0.746 187 E HN 0.414 nan 8.360 nan 0.000 0.450 188 K N 0.194 120.555 120.400 -0.064 0.000 2.057 188 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 188 K C 2.097 178.660 176.600 -0.062 0.000 1.049 188 K CA 1.221 57.484 56.287 -0.040 0.000 0.931 188 K CB -0.158 32.344 32.500 0.004 0.000 0.714 188 K HN 0.151 nan 8.250 nan 0.000 0.440 189 A N 0.688 123.458 122.820 -0.083 0.000 1.908 189 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 189 A C 2.235 179.746 177.584 -0.122 0.000 1.181 189 A CA 1.685 53.667 52.037 -0.092 0.000 0.627 189 A CB -0.672 18.270 19.000 -0.097 0.000 0.818 189 A HN 0.185 nan 8.150 nan 0.000 0.445 190 V N 0.371 120.162 119.914 -0.206 0.000 2.343 190 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 190 V C 2.602 178.634 176.094 -0.103 0.000 1.051 190 V CA 2.306 64.495 62.300 -0.185 0.000 1.036 190 V CB -0.674 30.973 31.823 -0.293 0.000 0.654 190 V HN 0.824 nan 8.190 nan 0.000 0.451 191 E N 0.264 120.409 120.200 -0.092 0.000 2.051 191 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 191 E C 2.230 178.808 176.600 -0.036 0.000 0.991 191 E CA 1.899 58.268 56.400 -0.051 0.000 0.799 191 E CB -0.198 29.478 29.700 -0.040 0.000 0.748 191 E HN 0.602 nan 8.360 nan 0.000 0.449 192 I N 1.111 121.658 120.570 -0.037 0.000 2.315 192 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 192 I C 2.646 178.744 176.117 -0.032 0.000 1.117 192 I CA 0.857 62.141 61.300 -0.027 0.000 1.404 192 I CB -0.327 37.660 38.000 -0.022 0.000 1.071 192 I HN 0.194 nan 8.210 nan 0.000 0.419 193 A N 0.688 123.483 122.820 -0.041 0.000 1.933 193 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 193 A C 2.369 179.941 177.584 -0.020 0.000 1.175 193 A CA 1.768 53.783 52.037 -0.037 0.000 0.628 193 A CB -0.447 18.529 19.000 -0.041 0.000 0.814 193 A HN 0.340 nan 8.150 nan 0.000 0.444 194 K N -0.412 119.976 120.400 -0.020 0.000 2.097 194 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 194 K C 1.954 178.557 176.600 0.004 0.000 1.050 194 K CA 1.513 57.795 56.287 -0.008 0.000 0.938 194 K CB -0.133 32.360 32.500 -0.013 0.000 0.718 194 K HN 0.596 nan 8.250 nan 0.000 0.442 195 E N -0.247 119.955 120.200 0.003 0.000 2.107 195 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 195 E C 1.807 178.432 176.600 0.042 0.000 0.982 195 E CA 0.874 57.284 56.400 0.017 0.000 0.809 195 E CB 0.288 29.994 29.700 0.010 0.000 0.756 195 E HN 0.099 nan 8.360 nan 0.000 0.459 196 V N 0.125 120.055 119.914 0.027 0.000 2.379 196 V HA -0.069 4.050 4.120 -0.001 0.000 0.245 196 V C 1.380 177.562 176.094 0.146 0.000 1.044 196 V CA 1.199 63.528 62.300 0.048 0.000 1.036 196 V CB -0.858 30.921 31.823 -0.074 0.000 0.664 196 V HN 0.593 nan 8.190 nan 0.000 0.453 197 G N 0.347 109.189 108.800 0.070 0.000 2.562 197 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.250 197 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.250 197 G C -0.244 174.700 174.900 0.073 0.000 1.269 197 G CA -0.233 44.906 45.100 0.064 0.000 0.919 197 G HN 0.193 nan 8.290 nan 0.000 0.574 198 I N 0.834 121.441 120.570 0.061 0.000 2.556 198 I HA 0.305 4.474 4.170 -0.001 0.000 0.284 198 I C 0.954 177.138 176.117 0.112 0.000 1.114 198 I CA -0.039 61.293 61.300 0.053 0.000 1.418 198 I CB 0.584 38.596 38.000 0.019 0.000 1.394 198 I HN 0.363 nan 8.210 nan 0.000 0.552 199 V N 6.886 126.847 119.914 0.078 0.000 2.370 199 V HA 0.246 4.366 4.120 -0.001 0.000 0.283 199 V C 0.323 176.437 176.094 0.033 0.000 1.023 199 V CA -0.766 61.584 62.300 0.084 0.000 0.857 199 V CB 1.645 33.461 31.823 -0.011 0.000 0.985 199 V HN 0.729 nan 8.190 nan 0.000 0.443 200 E N 4.292 124.513 120.200 0.034 0.000 2.174 200 E HA 0.513 4.862 4.350 -0.001 0.000 0.282 200 E C -1.430 175.163 176.600 -0.011 0.000 0.992 200 E CA -0.478 55.924 56.400 0.003 0.000 0.803 200 E CB 1.729 31.424 29.700 -0.008 0.000 1.090 200 E HN 0.470 nan 8.360 nan 0.000 0.396 201 V N 5.906 125.807 119.914 -0.022 0.000 2.313 201 V HA 0.218 4.337 4.120 -0.001 0.000 0.278 201 V C -0.302 175.775 176.094 -0.027 0.000 1.017 201 V CA -0.808 61.469 62.300 -0.038 0.000 0.823 201 V CB 1.113 32.896 31.823 -0.067 0.000 1.010 201 V HN 0.662 nan 8.190 nan 0.000 0.443 202 K N 5.301 125.690 120.400 -0.018 0.000 2.322 202 K HA 0.541 4.861 4.320 -0.001 0.000 0.283 202 K C -0.171 176.430 176.600 0.002 0.000 1.042 202 K CA -0.217 56.066 56.287 -0.006 0.000 0.958 202 K CB 0.959 33.458 32.500 -0.002 0.000 0.984 202 K HN 0.559 nan 8.250 nan 0.000 0.473 203 R N 1.768 122.276 120.500 0.013 0.000 2.740 203 R HA 0.194 4.533 4.340 -0.001 0.000 0.282 203 R C -1.087 175.238 176.300 0.040 0.000 0.969 203 R CA -1.113 55.007 56.100 0.033 0.000 0.918 203 R CB 1.384 31.707 30.300 0.040 0.000 1.175 203 R HN 0.541 nan 8.270 nan 0.000 0.464 204 D N 2.360 122.792 120.400 0.054 0.000 2.401 204 D HA 0.038 4.677 4.640 -0.001 0.000 0.254 204 D C -0.109 176.216 176.300 0.042 0.000 1.192 204 D CA 0.710 54.738 54.000 0.047 0.000 0.885 204 D CB 0.298 41.131 40.800 0.054 0.000 1.147 204 D HN 0.390 nan 8.370 nan 0.000 0.478 205 N N 2.315 121.034 118.700 0.031 0.000 2.727 205 N HA -0.238 4.501 4.740 -0.001 0.000 0.249 205 N C -0.831 174.696 175.510 0.029 0.000 1.048 205 N CA 1.048 54.114 53.050 0.027 0.000 0.714 205 N CB -0.994 37.508 38.487 0.025 0.000 0.959 205 N HN 0.702 nan 8.380 nan 0.000 0.544 206 K N -2.052 118.366 120.400 0.030 0.000 2.660 206 K HA 0.321 4.641 4.320 -0.001 0.000 0.285 206 K C -1.011 175.604 176.600 0.026 0.000 0.997 206 K CA -1.023 55.282 56.287 0.031 0.000 0.861 206 K CB 1.407 33.932 32.500 0.043 0.000 1.469 206 K HN -0.140 nan 8.250 nan 0.000 0.395 207 K N 1.642 122.056 120.400 0.023 0.000 2.489 207 K HA 0.035 4.354 4.320 -0.001 0.000 0.278 207 K C 0.241 176.851 176.600 0.017 0.000 1.000 207 K CA 0.239 56.537 56.287 0.018 0.000 1.012 207 K CB 0.438 32.948 32.500 0.017 0.000 0.903 207 K HN 0.705 nan 8.250 nan 0.000 0.485 208 S N 1.290 116.997 115.700 0.010 0.000 2.584 208 S HA 0.080 4.550 4.470 -0.001 0.000 0.270 208 S C -0.000 174.603 174.600 0.005 0.000 1.346 208 S CA -0.932 57.271 58.200 0.005 0.000 1.018 208 S CB 1.069 64.268 63.200 -0.001 0.000 0.899 208 S HN 0.407 nan 8.310 nan 0.000 0.542 209 S N 1.622 117.321 115.700 -0.002 0.000 2.465 209 S HA 0.306 4.775 4.470 -0.001 0.000 0.279 209 S C -0.157 174.443 174.600 -0.001 0.000 1.201 209 S CA -0.649 57.551 58.200 0.000 0.000 1.053 209 S CB -0.217 62.977 63.200 -0.011 0.000 0.953 209 S HN 0.578 nan 8.310 nan 0.000 0.488 210 L N 5.042 126.268 121.223 0.006 0.000 2.315 210 L HA 0.353 4.693 4.340 -0.001 0.000 0.278 210 L C -0.440 176.436 176.870 0.010 0.000 1.088 210 L CA -0.322 54.521 54.840 0.006 0.000 0.899 210 L CB 0.001 42.064 42.059 0.005 0.000 1.277 210 L HN 0.424 nan 8.230 nan 0.000 0.431 211 L N 3.287 124.515 121.223 0.007 0.000 2.380 211 L HA 0.260 4.599 4.340 -0.001 0.000 0.273 211 L C 0.468 177.345 176.870 0.011 0.000 1.138 211 L CA -0.008 54.837 54.840 0.009 0.000 0.832 211 L CB 0.501 42.559 42.059 -0.001 0.000 1.124 211 L HN 0.499 nan 8.230 nan 0.000 0.454 212 N N 1.628 120.336 118.700 0.013 0.000 2.664 212 N HA 0.304 5.043 4.740 -0.001 0.000 0.257 212 N C 0.351 175.867 175.510 0.010 0.000 1.108 212 N CA -0.094 52.963 53.050 0.012 0.000 0.822 212 N CB 1.769 40.264 38.487 0.013 0.000 1.199 212 N HN 0.705 nan 8.380 nan 0.000 0.529 213 A N 1.968 124.789 122.820 0.002 0.000 1.902 213 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 213 A C 2.080 179.664 177.584 0.001 0.000 1.181 213 A CA 1.758 53.794 52.037 -0.002 0.000 0.623 213 A CB -0.370 18.618 19.000 -0.020 0.000 0.818 213 A HN 0.589 nan 8.150 nan 0.000 0.443 214 S N -0.724 114.975 115.700 -0.002 0.000 2.359 214 S HA -0.214 4.255 4.470 -0.001 0.000 0.224 214 S C 1.990 176.596 174.600 0.009 0.000 1.035 214 S CA 1.539 59.738 58.200 -0.001 0.000 1.018 214 S CB -0.312 62.887 63.200 -0.002 0.000 0.876 214 S HN 0.753 nan 8.310 nan 0.000 0.448 215 E N 0.951 121.157 120.200 0.011 0.000 2.051 215 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 215 E C 2.051 178.663 176.600 0.021 0.000 0.991 215 E CA 1.373 57.782 56.400 0.015 0.000 0.799 215 E CB -0.117 29.591 29.700 0.014 0.000 0.748 215 E HN 0.406 nan 8.360 nan 0.000 0.449 216 S N 0.812 116.526 115.700 0.024 0.000 2.359 216 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 216 S C 2.014 176.636 174.600 0.037 0.000 1.035 216 S CA 1.358 59.577 58.200 0.032 0.000 1.018 216 S CB -0.322 62.901 63.200 0.038 0.000 0.876 216 S HN 0.297 nan 8.310 nan 0.000 0.448 217 I N 1.275 121.866 120.570 0.036 0.000 2.127 217 I HA -0.245 3.924 4.170 -0.001 0.000 0.241 217 I C 2.827 178.977 176.117 0.056 0.000 1.075 217 I CA 1.392 62.722 61.300 0.050 0.000 1.334 217 I CB -0.410 37.614 38.000 0.040 0.000 1.040 217 I HN 0.252 nan 8.210 nan 0.000 0.405 218 Q N 1.457 121.283 119.800 0.042 0.000 2.096 218 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 218 Q C 2.037 178.053 176.000 0.028 0.000 0.982 218 Q CA 1.801 57.627 55.803 0.038 0.000 0.850 218 Q CB -0.141 28.613 28.738 0.027 0.000 0.901 218 Q HN 0.343 nan 8.270 nan 0.000 0.422 219 K N -0.197 120.216 120.400 0.023 0.000 2.097 219 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 219 K C 1.927 178.532 176.600 0.008 0.000 1.049 219 K CA 1.212 57.507 56.287 0.013 0.000 0.933 219 K CB 0.017 32.525 32.500 0.014 0.000 0.717 219 K HN 0.220 nan 8.250 nan 0.000 0.442 220 E N 1.008 121.220 120.200 0.019 0.000 2.106 220 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 220 E C 2.115 178.717 176.600 0.002 0.000 0.984 220 E CA 0.865 57.272 56.400 0.012 0.000 0.806 220 E CB -0.121 29.605 29.700 0.044 0.000 0.750 220 E HN 0.311 nan 8.360 nan 0.000 0.458 221 L N 1.140 122.374 121.223 0.020 0.000 2.093 221 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 221 L C 1.947 178.813 176.870 -0.007 0.000 1.085 221 L CA 1.010 55.856 54.840 0.009 0.000 0.755 221 L CB -0.420 41.660 42.059 0.035 0.000 0.904 221 L HN -0.023 nan 8.230 nan 0.000 0.435 222 D N 0.367 120.765 120.400 -0.003 0.000 2.218 222 D HA -0.149 4.490 4.640 -0.001 0.000 0.204 222 D C 2.117 178.403 176.300 -0.025 0.000 0.976 222 D CA 1.107 55.101 54.000 -0.010 0.000 0.853 222 D CB -0.095 40.702 40.800 -0.006 0.000 0.939 222 D HN 0.290 nan 8.370 nan 0.000 0.481 223 R N -0.443 120.035 120.500 -0.036 0.000 2.310 223 R HA 0.196 4.535 4.340 -0.001 0.000 0.202 223 R C 1.163 177.417 176.300 -0.076 0.000 0.933 223 R CA 0.487 56.550 56.100 -0.062 0.000 1.054 223 R CB 0.315 30.565 30.300 -0.084 0.000 0.985 223 R HN 0.091 nan 8.270 nan 0.000 0.489 224 G N 1.639 110.406 108.800 -0.055 0.000 2.176 224 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.252 224 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.252 224 G C 0.511 175.375 174.900 -0.060 0.000 1.024 224 G CA 0.156 45.225 45.100 -0.051 0.000 0.755 224 G HN 0.356 nan 8.290 nan 0.000 0.507 225 R N -1.080 119.381 120.500 -0.065 0.000 2.388 225 R HA 0.325 4.664 4.340 -0.001 0.000 0.247 225 R C 1.162 177.503 176.300 0.069 0.000 0.931 225 R CA -0.460 55.614 56.100 -0.044 0.000 1.082 225 R CB 0.245 30.455 30.300 -0.150 0.000 1.135 225 R HN 0.421 nan 8.270 nan 0.000 0.525 226 L N 0.473 121.705 121.223 0.014 0.000 2.540 226 L HA 0.112 4.452 4.340 -0.001 0.000 0.276 226 L C 1.133 178.021 176.870 0.030 0.000 1.212 226 L CA 1.517 56.347 54.840 -0.016 0.000 0.893 226 L CB 0.533 42.510 42.059 -0.137 0.000 1.138 226 L HN 0.463 nan 8.230 nan 0.000 0.491 227 G N 3.436 112.266 108.800 0.050 0.000 2.199 227 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.254 227 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.254 227 G C 0.223 175.196 174.900 0.121 0.000 0.982 227 G CA 0.155 45.289 45.100 0.058 0.000 0.632 227 G HN 0.721 nan 8.290 nan 0.000 0.529 228 F N 2.664 122.622 119.950 0.014 0.000 2.541 228 F HA 0.556 5.079 4.527 -0.007 0.000 0.378 228 F C 0.642 176.473 175.800 0.052 0.000 1.068 228 F CA 0.045 58.062 58.000 0.028 0.000 1.199 228 F CB 0.440 39.455 39.000 0.024 0.000 1.091 228 F HN 0.055 nan 8.300 nan 0.000 0.555 229 K N 6.703 126.767 120.400 -0.560 0.000 2.324 229 K HA 0.613 4.932 4.320 -0.001 0.000 0.253 229 K C -0.943 175.278 176.600 -0.631 0.000 0.932 229 K CA -1.126 54.919 56.287 -0.404 0.000 0.799 229 K CB 1.971 34.382 32.500 -0.149 0.000 1.154 229 K HN 0.594 nan 8.250 nan 0.000 0.425 230 R N 1.624 121.905 120.500 -0.366 0.000 2.634 230 R HA 0.285 4.624 4.340 -0.001 0.000 0.263 230 R C -1.377 174.897 176.300 -0.044 0.000 1.060 230 R CA -0.906 55.045 56.100 -0.250 0.000 0.898 230 R CB 0.332 30.450 30.300 -0.303 0.000 1.253 230 R HN 0.442 nan 8.270 nan 0.000 0.461 231 K N 1.381 121.773 120.400 -0.013 0.000 2.276 231 K HA 0.075 4.394 4.320 -0.001 0.000 0.259 231 K C -0.266 176.350 176.600 0.026 0.000 1.001 231 K CA -0.291 56.020 56.287 0.040 0.000 0.927 231 K CB 0.266 32.781 32.500 0.024 0.000 0.969 231 K HN 0.536 nan 8.250 nan 0.000 0.490 232 Y N 1.258 121.480 120.300 -0.130 0.000 2.610 232 Y HA -0.029 4.521 4.550 -0.001 0.000 0.332 232 Y C -0.172 175.624 175.900 -0.173 0.000 1.201 232 Y CA -0.079 57.852 58.100 -0.281 0.000 1.465 232 Y CB 0.549 38.589 38.460 -0.699 0.000 1.283 232 Y HN 0.176 nan 8.280 nan 0.000 0.563 233 V N 9.331 128.923 119.914 -0.536 0.000 2.356 233 V HA 0.142 4.261 4.120 -0.001 0.000 0.258 233 V C 0.857 176.851 176.094 -0.167 0.000 1.065 233 V CA 0.043 62.185 62.300 -0.264 0.000 0.935 233 V CB 0.362 32.045 31.823 -0.234 0.000 1.061 233 V HN 0.877 nan 8.190 nan 0.000 0.484 234 R N 2.829 123.397 120.500 0.113 0.000 2.153 234 R HA 0.113 4.452 4.340 -0.001 0.000 0.218 234 R C 0.759 177.238 176.300 0.299 0.000 1.072 234 R CA 1.038 57.311 56.100 0.289 0.000 0.990 234 R CB 0.002 30.395 30.300 0.155 0.000 0.889 234 R HN 0.814 nan 8.270 nan 0.000 0.452 235 C N 0.000 119.400 119.300 0.167 0.000 2.653 235 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 235 C CA 0.000 59.114 59.018 0.160 0.000 1.963 235 C CB 0.000 27.870 27.740 0.217 0.000 2.134 235 C HN 0.000 nan 8.230 nan 0.000 0.568