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 2c8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLD YMKKNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLKXX XXXXXXXXXX STRERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMGLL 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 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 E N 0.444 120.586 120.200 -0.096 0.000 2.283 2 E HA 0.676 5.036 4.350 0.018 0.000 0.278 2 E C -0.532 175.981 176.600 -0.145 0.000 1.027 2 E CA -0.254 56.079 56.400 -0.111 0.000 0.843 2 E CB 1.571 31.240 29.700 -0.052 0.000 1.062 2 E HN 0.781 nan 8.360 nan 0.000 0.401 3 G N 3.156 111.816 108.800 -0.234 0.000 2.644 3 G HA2 0.476 4.447 3.960 0.018 0.000 0.307 3 G HA3 0.476 4.447 3.960 0.018 0.000 0.307 3 G C -0.979 174.001 174.900 0.132 0.000 1.250 3 G CA -0.813 44.187 45.100 -0.167 0.000 0.996 3 G HN 0.506 nan 8.290 nan 0.000 0.489 4 R N -0.301 120.379 120.500 0.301 0.000 2.295 4 R HA 0.362 4.713 4.340 0.018 0.000 0.324 4 R C -1.178 175.316 176.300 0.323 0.000 0.968 4 R CA -0.695 55.559 56.100 0.256 0.000 0.837 4 R CB 1.836 32.241 30.300 0.175 0.000 1.133 4 R HN 0.301 nan 8.270 nan 0.000 0.450 5 L N 5.427 126.802 121.223 0.254 0.000 2.255 5 L HA 0.375 4.726 4.340 0.018 0.000 0.289 5 L C -1.242 175.689 176.870 0.101 0.000 1.046 5 L CA -0.067 54.865 54.840 0.153 0.000 0.816 5 L CB 0.766 42.923 42.059 0.164 0.000 1.197 5 L HN 0.523 nan 8.230 nan 0.000 0.427 6 L N 6.745 128.010 121.223 0.070 0.000 2.280 6 L HA 0.371 4.722 4.340 0.018 0.000 0.287 6 L C 0.027 176.935 176.870 0.064 0.000 1.023 6 L CA -0.439 54.426 54.840 0.043 0.000 0.819 6 L CB 1.402 43.466 42.059 0.009 0.000 1.212 6 L HN 0.603 nan 8.230 nan 0.000 0.420 7 L N 5.532 126.783 121.223 0.047 0.000 3.064 7 L HA 0.270 4.621 4.340 0.018 0.000 0.233 7 L C -0.251 176.626 176.870 0.011 0.000 1.333 7 L CA -0.167 54.708 54.840 0.058 0.000 1.140 7 L CB 0.248 42.325 42.059 0.031 0.000 1.519 7 L HN 0.474 nan 8.230 nan 0.000 0.493 8 L N 1.399 122.607 121.223 -0.024 0.000 2.265 8 L HA 0.476 4.826 4.340 0.018 0.000 0.289 8 L C -0.158 176.654 176.870 -0.096 0.000 1.033 8 L CA 0.187 54.954 54.840 -0.123 0.000 0.814 8 L CB 1.021 42.922 42.059 -0.264 0.000 1.203 8 L HN 0.328 nan 8.230 nan 0.000 0.423 9 E N 1.830 121.997 120.200 -0.055 0.000 2.331 9 E HA 0.601 4.962 4.350 0.018 0.000 0.275 9 E C -1.248 175.374 176.600 0.038 0.000 0.895 9 E CA -0.717 55.700 56.400 0.028 0.000 0.753 9 E CB 1.819 31.560 29.700 0.070 0.000 1.216 9 E HN 0.475 nan 8.360 nan 0.000 0.434 10 T N -0.576 114.040 114.554 0.104 0.000 3.410 10 T HA 0.317 4.677 4.350 0.018 0.000 0.328 10 T C -2.311 172.471 174.700 0.137 0.000 1.567 10 T CA -1.749 60.411 62.100 0.099 0.000 1.626 10 T CB 0.754 69.685 68.868 0.106 0.000 0.939 10 T HN 0.191 nan 8.240 nan 0.000 0.656 11 P HA 0.041 nan 4.420 nan 0.000 0.221 11 P C 1.736 179.109 177.300 0.121 0.000 1.145 11 P CA 0.833 64.025 63.100 0.155 0.000 0.795 11 P CB -0.228 31.526 31.700 0.090 0.000 0.775 12 G N -1.582 107.266 108.800 0.080 0.000 2.813 12 G HA2 -0.095 3.876 3.960 0.018 0.000 0.209 12 G HA3 -0.095 3.876 3.960 0.018 0.000 0.209 12 G C 0.579 175.509 174.900 0.050 0.000 1.150 12 G CA 0.149 45.283 45.100 0.057 0.000 0.785 12 G HN 0.235 nan 8.290 nan 0.000 0.535 13 N N -0.322 118.408 118.700 0.050 0.000 2.675 13 N HA 0.159 4.910 4.740 0.018 0.000 0.254 13 N C 1.009 176.533 175.510 0.023 0.000 1.224 13 N CA -0.303 52.764 53.050 0.028 0.000 0.777 13 N CB 0.782 39.242 38.487 -0.046 0.000 1.256 13 N HN -0.166 nan 8.380 nan 0.000 0.531 14 T N 1.527 116.077 114.554 -0.008 0.000 2.788 14 T HA -0.085 4.276 4.350 0.018 0.000 0.268 14 T C 1.710 176.337 174.700 -0.121 0.000 1.044 14 T CA 1.280 63.266 62.100 -0.190 0.000 1.139 14 T CB 0.154 68.851 68.868 -0.284 0.000 0.867 14 T HN 0.446 nan 8.240 nan 0.000 0.454 15 R N 0.289 120.820 120.500 0.053 0.000 2.096 15 R HA -0.006 4.345 4.340 0.018 0.000 0.235 15 R C 2.396 178.787 176.300 0.152 0.000 1.127 15 R CA 1.410 57.632 56.100 0.203 0.000 0.968 15 R CB -0.356 30.172 30.300 0.380 0.000 0.861 15 R HN 0.278 nan 8.270 nan 0.000 0.440 16 M N 0.369 119.986 119.600 0.029 0.000 2.175 16 M HA -0.088 4.403 4.480 0.018 0.000 0.264 16 M C 2.224 178.397 176.300 -0.211 0.000 1.063 16 M CA 1.566 56.697 55.300 -0.282 0.000 1.119 16 M CB -0.249 32.002 32.600 -0.580 0.000 1.377 16 M HN -0.003 nan 8.290 nan 0.000 0.415 17 S N -0.171 115.510 115.700 -0.031 0.000 2.370 17 S HA -0.118 4.362 4.470 0.018 0.000 0.226 17 S C 1.849 176.413 174.600 -0.061 0.000 1.033 17 S CA 1.486 59.743 58.200 0.095 0.000 1.011 17 S CB -0.454 62.923 63.200 0.295 0.000 0.852 17 S HN 0.604 nan 8.310 nan 0.000 0.457 18 L N 0.776 121.888 121.223 -0.185 0.000 2.141 18 L HA 0.000 4.351 4.340 0.018 0.000 0.209 18 L C 2.878 179.342 176.870 -0.678 0.000 1.094 18 L CA 1.001 55.655 54.840 -0.309 0.000 0.763 18 L CB -0.636 41.313 42.059 -0.184 0.000 0.908 18 L HN 0.394 nan 8.230 nan 0.000 0.437 19 A N -0.650 121.633 122.820 -0.895 0.000 1.898 19 A HA -0.227 4.104 4.320 0.018 0.000 0.216 19 A C 2.000 179.351 177.584 -0.388 0.000 1.181 19 A CA 1.268 52.803 52.037 -0.837 0.000 0.620 19 A CB -0.777 17.918 19.000 -0.509 0.000 0.819 19 A HN 0.338 nan 8.150 nan 0.000 0.442 20 Y N -0.139 120.005 120.300 -0.260 0.000 2.403 20 Y HA -0.157 4.398 4.550 0.007 0.000 0.291 20 Y C 2.169 177.967 175.900 -0.170 0.000 1.143 20 Y CA 1.524 59.516 58.100 -0.179 0.000 1.257 20 Y CB -0.344 38.017 38.460 -0.164 0.000 0.984 20 Y HN 0.521 nan 8.280 nan 0.000 0.550 21 D N -0.812 119.555 120.400 -0.054 0.000 2.277 21 D HA -0.099 4.552 4.640 0.018 0.000 0.209 21 D C 2.062 178.345 176.300 -0.028 0.000 0.970 21 D CA 0.716 54.673 54.000 -0.071 0.000 0.874 21 D CB -0.021 40.685 40.800 -0.157 0.000 0.982 21 D HN 0.348 nan 8.370 nan 0.000 0.504 22 E N -0.103 120.048 120.200 -0.082 0.000 2.077 22 E HA -0.203 4.158 4.350 0.018 0.000 0.193 22 E C 1.931 178.471 176.600 -0.100 0.000 0.989 22 E CA 1.055 57.367 56.400 -0.147 0.000 0.800 22 E CB -0.101 29.517 29.700 -0.137 0.000 0.746 22 E HN 0.295 nan 8.360 nan 0.000 0.452 23 A N 0.999 123.780 122.820 -0.065 0.000 1.877 23 A HA -0.168 4.162 4.320 0.018 0.000 0.216 23 A C 2.160 179.752 177.584 0.013 0.000 1.186 23 A CA 1.393 53.411 52.037 -0.032 0.000 0.620 23 A CB -0.618 18.376 19.000 -0.011 0.000 0.822 23 A HN 0.335 nan 8.150 nan 0.000 0.443 24 I N -1.833 118.770 120.570 0.056 0.000 2.226 24 I HA -0.247 3.933 4.170 0.018 0.000 0.245 24 I C 2.476 178.684 176.117 0.152 0.000 1.100 24 I CA 1.602 62.961 61.300 0.098 0.000 1.374 24 I CB -0.362 37.690 38.000 0.086 0.000 1.057 24 I HN 0.558 nan 8.210 nan 0.000 0.413 25 Y N 1.966 122.252 120.300 -0.023 0.000 2.181 25 Y HA -0.184 4.376 4.550 0.016 0.000 0.288 25 Y C 2.536 178.447 175.900 0.017 0.000 1.146 25 Y CA 1.514 59.592 58.100 -0.036 0.000 1.164 25 Y CB -0.351 38.032 38.460 -0.128 0.000 0.982 25 Y HN -0.018 nan 8.280 nan 0.000 0.515 26 R N -0.864 119.471 120.500 -0.275 0.000 2.161 26 R HA -0.014 4.337 4.340 0.018 0.000 0.213 26 R C 2.326 178.542 176.300 -0.139 0.000 1.055 26 R CA 1.010 56.899 56.100 -0.351 0.000 0.996 26 R CB -0.188 29.957 30.300 -0.258 0.000 0.901 26 R HN 0.186 nan 8.270 nan 0.000 0.456 27 S N 0.493 116.169 115.700 -0.040 0.000 2.453 27 S HA -0.045 4.435 4.470 0.018 0.000 0.231 27 S C 0.332 174.951 174.600 0.031 0.000 1.005 27 S CA 0.282 58.481 58.200 -0.002 0.000 0.949 27 S CB -0.138 63.072 63.200 0.018 0.000 0.774 27 S HN 0.164 nan 8.310 nan 0.000 0.510 28 F N 3.037 122.949 119.950 -0.062 0.000 2.578 28 F HA 0.109 4.645 4.527 0.016 0.000 0.376 28 F C 0.523 176.312 175.800 -0.017 0.000 1.085 28 F CA 0.081 58.069 58.000 -0.020 0.000 1.260 28 F CB 0.360 39.372 39.000 0.019 0.000 1.095 28 F HN 0.066 nan 8.300 nan 0.000 0.573 29 Q N 5.584 125.164 119.800 -0.366 0.000 2.316 29 Q HA 0.141 4.492 4.340 0.018 0.000 0.264 29 Q C -1.170 174.738 176.000 -0.154 0.000 0.987 29 Q CA -1.124 54.591 55.803 -0.146 0.000 0.852 29 Q CB 1.868 30.528 28.738 -0.131 0.000 1.287 29 Q HN 0.692 nan 8.270 nan 0.000 0.448 30 Y N 1.237 121.567 120.300 0.049 0.000 2.969 30 Y HA -0.042 4.519 4.550 0.018 0.000 0.339 30 Y C 1.288 177.198 175.900 0.017 0.000 1.272 30 Y CA 2.392 60.573 58.100 0.135 0.000 1.577 30 Y CB 0.166 38.688 38.460 0.104 0.000 1.234 30 Y HN 0.940 nan 8.280 nan 0.000 0.590 31 G N 3.253 111.802 108.800 -0.419 0.000 2.234 31 G HA2 -0.276 3.695 3.960 0.018 0.000 0.235 31 G HA3 -0.276 3.695 3.960 0.018 0.000 0.235 31 G C -0.029 174.739 174.900 -0.221 0.000 0.997 31 G CA -0.011 44.920 45.100 -0.282 0.000 0.623 31 G HN 0.649 nan 8.290 nan 0.000 0.514 32 D N 1.316 121.468 120.400 -0.413 0.000 2.362 32 D HA 0.366 5.016 4.640 0.018 0.000 0.238 32 D C 0.983 177.219 176.300 -0.108 0.000 1.212 32 D CA 0.172 53.886 54.000 -0.476 0.000 0.902 32 D CB 0.419 40.503 40.800 -1.194 0.000 1.180 32 D HN 0.385 nan 8.370 nan 0.000 0.445 33 K N 2.151 122.535 120.400 -0.027 0.000 2.451 33 K HA 0.113 4.444 4.320 0.018 0.000 0.280 33 K C -2.051 174.727 176.600 0.297 0.000 1.020 33 K CA -0.945 55.396 56.287 0.090 0.000 1.008 33 K CB 0.066 32.600 32.500 0.055 0.000 0.917 33 K HN 0.269 nan 8.250 nan 0.000 0.478 34 P HA 0.055 nan 4.420 nan 0.000 0.269 34 P C -0.483 177.033 177.300 0.360 0.000 1.215 34 P CA 0.287 63.558 63.100 0.284 0.000 0.780 34 P CB 0.581 32.386 31.700 0.176 0.000 0.898 35 I N 1.947 122.702 120.570 0.309 0.000 2.474 35 I HA 0.351 4.532 4.170 0.018 0.000 0.294 35 I C -0.183 176.020 176.117 0.143 0.000 1.005 35 I CA -1.033 60.427 61.300 0.266 0.000 1.113 35 I CB 1.882 39.993 38.000 0.185 0.000 1.289 35 I HN 0.146 nan 8.210 nan 0.000 0.436 36 L N 6.998 128.200 121.223 -0.035 0.000 2.325 36 L HA 0.570 4.921 4.340 0.018 0.000 0.281 36 L C -0.654 176.056 176.870 -0.266 0.000 1.004 36 L CA -0.204 54.419 54.840 -0.361 0.000 0.823 36 L CB 1.244 42.747 42.059 -0.926 0.000 1.236 36 L HN 0.604 nan 8.230 nan 0.000 0.415 37 R N 4.410 124.749 120.500 -0.267 0.000 2.534 37 R HA 0.558 4.908 4.340 0.018 0.000 0.301 37 R C -1.822 174.374 176.300 -0.173 0.000 0.961 37 R CA -0.496 55.539 56.100 -0.109 0.000 0.871 37 R CB 1.065 31.348 30.300 -0.027 0.000 1.170 37 R HN 0.545 nan 8.270 nan 0.000 0.446 38 F N 4.613 124.622 119.950 0.097 0.000 2.469 38 F HA 0.484 5.018 4.527 0.011 0.000 0.332 38 F C -0.507 175.373 175.800 0.134 0.000 1.103 38 F CA -0.410 57.624 58.000 0.056 0.000 0.979 38 F CB 1.488 40.434 39.000 -0.090 0.000 1.137 38 F HN 0.451 nan 8.300 nan 0.000 0.463 39 Y N -0.435 119.893 120.300 0.047 0.000 2.609 39 Y HA 0.810 5.364 4.550 0.007 0.000 0.336 39 Y C -1.204 174.584 175.900 -0.187 0.000 1.129 39 Y CA -1.626 56.423 58.100 -0.084 0.000 1.040 39 Y CB 1.562 39.937 38.460 -0.140 0.000 1.310 39 Y HN 0.447 nan 8.280 nan 0.000 0.460 40 R N 0.948 121.380 120.500 -0.113 0.000 2.686 40 R HA 0.483 4.833 4.340 0.018 0.000 0.283 40 R C -1.698 174.523 176.300 -0.132 0.000 0.978 40 R CA -1.127 54.843 56.100 -0.217 0.000 0.897 40 R CB 2.258 32.488 30.300 -0.117 0.000 1.192 40 R HN 0.882 nan 8.270 nan 0.000 0.457 41 H N -0.247 118.852 119.070 0.048 0.000 2.492 41 H HA 0.169 4.730 4.556 0.007 0.000 0.345 41 H C -0.566 174.772 175.328 0.017 0.000 1.136 41 H CA -0.943 55.152 56.048 0.078 0.000 1.202 41 H CB 1.826 31.686 29.762 0.164 0.000 1.524 41 H HN 0.410 nan 8.280 nan 0.000 0.506 42 D N 0.945 121.437 120.400 0.153 0.000 2.384 42 D HA 0.020 4.671 4.640 0.018 0.000 0.244 42 D C -0.075 176.253 176.300 0.047 0.000 1.251 42 D CA -0.469 53.577 54.000 0.077 0.000 0.961 42 D CB 0.767 41.610 40.800 0.072 0.000 1.116 42 D HN 0.457 nan 8.370 nan 0.000 0.484 43 R N 0.468 120.988 120.500 0.034 0.000 2.526 43 R HA 0.137 4.488 4.340 0.018 0.000 0.319 43 R C -0.169 176.137 176.300 0.011 0.000 0.888 43 R CA 0.466 56.575 56.100 0.014 0.000 1.127 43 R CB -0.502 29.902 30.300 0.174 0.000 0.888 43 R HN 0.364 nan 8.270 nan 0.000 0.410 44 S N 0.310 115.941 115.700 -0.114 0.000 2.596 44 S HA 0.559 5.039 4.470 0.018 0.000 0.270 44 S C -0.586 173.986 174.600 -0.046 0.000 1.155 44 S CA -1.205 56.973 58.200 -0.036 0.000 0.827 44 S CB 1.689 64.842 63.200 -0.078 0.000 1.130 44 S HN 0.323 nan 8.310 nan 0.000 0.467 45 V N -0.423 119.504 119.914 0.021 0.000 2.448 45 V HA 0.701 4.832 4.120 0.018 0.000 0.295 45 V C -0.840 175.202 176.094 -0.086 0.000 1.025 45 V CA -0.823 61.486 62.300 0.016 0.000 0.859 45 V CB 1.035 32.922 31.823 0.106 0.000 0.988 45 V HN 0.844 nan 8.190 nan 0.000 0.431 46 I N 6.204 126.672 120.570 -0.171 0.000 2.339 46 I HA 0.518 4.699 4.170 0.018 0.000 0.290 46 I C 0.095 176.164 176.117 -0.080 0.000 0.994 46 I CA -0.351 60.855 61.300 -0.158 0.000 1.191 46 I CB 1.449 39.287 38.000 -0.269 0.000 1.343 46 I HN 0.806 nan 8.210 nan 0.000 0.458 47 I N 1.980 122.518 120.570 -0.054 0.000 2.676 47 I HA 0.846 5.026 4.170 0.018 0.000 0.309 47 I C 0.649 176.751 176.117 -0.026 0.000 0.990 47 I CA -0.690 60.583 61.300 -0.044 0.000 1.168 47 I CB 1.776 39.731 38.000 -0.074 0.000 1.343 47 I HN 0.511 nan 8.210 nan 0.000 0.482 48 G N 1.718 110.522 108.800 0.007 0.000 2.572 48 G HA2 0.090 4.060 3.960 0.018 0.000 0.261 48 G HA3 0.090 4.060 3.960 0.018 0.000 0.261 48 G C 0.026 174.915 174.900 -0.017 0.000 1.197 48 G CA -0.373 44.764 45.100 0.061 0.000 0.870 48 G HN 0.867 nan 8.290 nan 0.000 0.548 49 Y N 0.371 120.568 120.300 -0.173 0.000 2.193 49 Y HA -0.192 4.368 4.550 0.016 0.000 0.285 49 Y C 1.847 177.431 175.900 -0.527 0.000 1.166 49 Y CA 1.875 59.706 58.100 -0.448 0.000 1.181 49 Y CB -0.134 37.937 38.460 -0.648 0.000 0.976 49 Y HN 0.368 nan 8.280 nan 0.000 0.520 50 F N 0.219 120.124 119.950 -0.076 0.000 2.765 50 F HA 0.182 4.720 4.527 0.019 0.000 0.302 50 F C 0.768 176.471 175.800 -0.161 0.000 1.111 50 F CA -0.197 57.715 58.000 -0.147 0.000 1.359 50 F CB -0.279 38.724 39.000 0.006 0.000 1.097 50 F HN -0.066 nan 8.300 nan 0.000 0.577 51 Q N 0.803 120.578 119.800 -0.042 0.000 2.259 51 Q HA 0.362 4.713 4.340 0.018 0.000 0.246 51 Q C -0.340 175.597 176.000 -0.104 0.000 0.920 51 Q CA -0.607 55.170 55.803 -0.042 0.000 0.895 51 Q CB 2.554 31.271 28.738 -0.034 0.000 1.220 51 Q HN -0.068 nan 8.270 nan 0.000 0.439 52 V N 2.582 122.454 119.914 -0.070 0.000 2.389 52 V HA 0.073 4.204 4.120 0.018 0.000 0.264 52 V C 1.017 177.068 176.094 -0.072 0.000 1.049 52 V CA 0.207 62.459 62.300 -0.080 0.000 0.932 52 V CB 0.390 32.180 31.823 -0.055 0.000 1.011 52 V HN 1.013 nan 8.190 nan 0.000 0.475 53 A N 4.860 127.627 122.820 -0.089 0.000 1.873 53 A HA -0.207 4.123 4.320 0.018 0.000 0.218 53 A C 2.047 179.605 177.584 -0.044 0.000 1.193 53 A CA 1.995 53.989 52.037 -0.071 0.000 0.629 53 A CB -0.361 18.590 19.000 -0.081 0.000 0.826 53 A HN 0.952 nan 8.150 nan 0.000 0.447 54 E N -0.183 119.992 120.200 -0.041 0.000 2.333 54 E HA -0.193 4.168 4.350 0.018 0.000 0.198 54 E C 1.333 177.918 176.600 -0.025 0.000 1.007 54 E CA 1.281 57.665 56.400 -0.027 0.000 0.845 54 E CB -0.318 29.367 29.700 -0.026 0.000 0.766 54 E HN 0.786 nan 8.360 nan 0.000 0.507 55 E N 0.090 120.272 120.200 -0.029 0.000 2.478 55 E HA -0.026 4.335 4.350 0.018 0.000 0.194 55 E C 1.214 177.801 176.600 -0.022 0.000 1.045 55 E CA 0.211 56.596 56.400 -0.025 0.000 0.868 55 E CB 0.373 30.058 29.700 -0.026 0.000 0.885 55 E HN 0.240 nan 8.360 nan 0.000 0.505 56 E N -0.135 120.051 120.200 -0.023 0.000 2.364 56 E HA 0.062 4.422 4.350 0.018 0.000 0.203 56 E C 0.547 177.138 176.600 -0.015 0.000 0.888 56 E CA 0.269 56.658 56.400 -0.018 0.000 0.989 56 E CB 1.283 30.972 29.700 -0.019 0.000 0.985 56 E HN 0.086 nan 8.360 nan 0.000 0.499 57 V N 0.147 120.053 119.914 -0.013 0.000 2.925 57 V HA 0.451 4.581 4.120 0.018 0.000 0.311 57 V C -1.263 174.831 176.094 -0.001 0.000 1.104 57 V CA -1.042 61.256 62.300 -0.004 0.000 0.954 57 V CB 2.563 34.395 31.823 0.016 0.000 1.022 57 V HN -0.169 nan 8.190 nan 0.000 0.427 58 D N 3.788 124.185 120.400 -0.004 0.000 2.383 58 D HA 0.235 4.886 4.640 0.018 0.000 0.245 58 D C 0.998 177.344 176.300 0.077 0.000 1.263 58 D CA 0.257 54.268 54.000 0.018 0.000 0.936 58 D CB 0.922 41.708 40.800 -0.024 0.000 1.053 58 D HN 0.682 nan 8.370 nan 0.000 0.507 59 L N 2.840 124.094 121.223 0.052 0.000 2.156 59 L HA -0.107 4.244 4.340 0.018 0.000 0.208 59 L C 1.884 178.793 176.870 0.066 0.000 1.095 59 L CA 0.902 55.773 54.840 0.053 0.000 0.770 59 L CB -0.059 42.014 42.059 0.023 0.000 0.914 59 L HN 0.393 nan 8.230 nan 0.000 0.439 60 D N -0.778 119.663 120.400 0.068 0.000 2.084 60 D HA -0.313 4.338 4.640 0.018 0.000 0.194 60 D C 2.145 178.497 176.300 0.087 0.000 0.990 60 D CA 1.273 55.311 54.000 0.063 0.000 0.826 60 D CB -0.176 40.657 40.800 0.055 0.000 0.971 60 D HN 0.292 nan 8.370 nan 0.000 0.453 61 Y N 0.375 120.671 120.300 -0.007 0.000 2.193 61 Y HA -0.244 4.316 4.550 0.017 0.000 0.285 61 Y C 2.182 178.081 175.900 -0.001 0.000 1.166 61 Y CA 1.673 59.767 58.100 -0.009 0.000 1.181 61 Y CB -0.171 38.276 38.460 -0.021 0.000 0.976 61 Y HN 0.049 nan 8.280 nan 0.000 0.520 62 M N 0.349 120.065 119.600 0.193 0.000 2.067 62 M HA -0.233 4.258 4.480 0.018 0.000 0.260 62 M C 2.597 178.907 176.300 0.016 0.000 1.069 62 M CA 2.538 57.909 55.300 0.118 0.000 1.117 62 M CB -0.482 32.196 32.600 0.130 0.000 1.334 62 M HN 0.287 nan 8.290 nan 0.000 0.407 63 K N 0.908 121.316 120.400 0.014 0.000 2.063 63 K HA -0.158 4.173 4.320 0.018 0.000 0.208 63 K C 2.062 178.637 176.600 -0.041 0.000 1.048 63 K CA 2.316 58.600 56.287 -0.004 0.000 0.928 63 K CB -1.772 30.730 32.500 0.003 0.000 0.713 63 K HN 0.546 nan 8.250 nan 0.000 0.442 64 K N 1.327 121.678 120.400 -0.081 0.000 2.209 64 K HA -0.038 4.292 4.320 0.018 0.000 0.204 64 K C 1.712 178.213 176.600 -0.165 0.000 1.048 64 K CA 1.435 57.650 56.287 -0.120 0.000 0.940 64 K CB -0.442 31.970 32.500 -0.146 0.000 0.729 64 K HN 0.643 nan 8.250 nan 0.000 0.451 65 N N -0.748 117.824 118.700 -0.213 0.000 2.204 65 N HA 0.137 4.887 4.740 0.018 0.000 0.219 65 N C 0.540 176.013 175.510 -0.062 0.000 1.151 65 N CA 0.598 53.528 53.050 -0.199 0.000 0.867 65 N CB 1.071 39.324 38.487 -0.390 0.000 1.043 65 N HN 0.520 nan 8.380 nan 0.000 0.516 66 G N 1.830 110.612 108.800 -0.030 0.000 2.249 66 G HA2 -0.273 3.698 3.960 0.018 0.000 0.273 66 G HA3 -0.273 3.698 3.960 0.018 0.000 0.273 66 G C -0.026 174.905 174.900 0.052 0.000 1.036 66 G CA 0.033 45.141 45.100 0.013 0.000 0.824 66 G HN 0.338 nan 8.290 nan 0.000 0.504 67 I N 0.277 120.890 120.570 0.071 0.000 2.331 67 I HA 0.366 4.547 4.170 0.018 0.000 0.292 67 I C 0.894 177.066 176.117 0.092 0.000 0.998 67 I CA -0.635 60.743 61.300 0.130 0.000 1.267 67 I CB 1.523 39.657 38.000 0.223 0.000 1.386 67 I HN 0.265 nan 8.210 nan 0.000 0.476 68 M N 6.916 126.560 119.600 0.074 0.000 2.211 68 M HA 0.294 4.785 4.480 0.018 0.000 0.356 68 M C -0.910 175.414 176.300 0.040 0.000 1.216 68 M CA -0.624 54.706 55.300 0.050 0.000 1.134 68 M CB 1.124 33.747 32.600 0.039 0.000 1.564 68 M HN 0.474 nan 8.290 nan 0.000 0.463 69 L N 5.616 126.860 121.223 0.035 0.000 2.305 69 L HA 0.745 5.095 4.340 0.018 0.000 0.281 69 L C -1.057 175.824 176.870 0.018 0.000 1.085 69 L CA 0.256 55.107 54.840 0.018 0.000 0.813 69 L CB 1.099 43.162 42.059 0.008 0.000 1.157 69 L HN 0.792 nan 8.230 nan 0.000 0.436 70 A N 5.640 128.460 122.820 0.001 0.000 2.488 70 A HA 0.646 4.977 4.320 0.018 0.000 0.298 70 A C -1.047 176.557 177.584 0.034 0.000 1.044 70 A CA -0.786 51.283 52.037 0.053 0.000 0.693 70 A CB 1.162 20.189 19.000 0.045 0.000 1.272 70 A HN 0.736 nan 8.150 nan 0.000 0.402 71 R N 1.952 122.491 120.500 0.065 0.000 2.294 71 R HA 0.475 4.826 4.340 0.018 0.000 0.319 71 R C 0.306 176.814 176.300 0.347 0.000 0.984 71 R CA -0.529 55.547 56.100 -0.040 0.000 0.861 71 R CB 0.776 30.730 30.300 -0.576 0.000 1.104 71 R HN 0.953 nan 8.270 nan 0.000 0.451 72 R N 2.694 123.375 120.500 0.302 0.000 2.541 72 R HA 0.062 4.413 4.340 0.018 0.000 0.263 72 R C 0.462 177.136 176.300 0.623 0.000 1.112 72 R CA -0.584 55.815 56.100 0.498 0.000 1.170 72 R CB 0.048 30.520 30.300 0.287 0.000 1.167 72 R HN 0.647 nan 8.270 nan 0.000 0.582 73 Y N 0.800 121.415 120.300 0.525 0.000 2.314 73 Y HA -0.057 4.504 4.550 0.018 0.000 0.293 73 Y C 0.506 176.538 175.900 0.220 0.000 1.129 73 Y CA 1.380 59.736 58.100 0.427 0.000 1.201 73 Y CB -0.024 38.642 38.460 0.344 0.000 0.999 73 Y HN 0.751 nan 8.280 nan 0.000 0.541 74 T N -1.209 113.455 114.554 0.184 0.000 2.874 74 T HA 0.587 4.948 4.350 0.018 0.000 0.281 74 T C 0.904 175.677 174.700 0.120 0.000 0.994 74 T CA -0.421 61.706 62.100 0.045 0.000 1.015 74 T CB 1.239 70.219 68.868 0.186 0.000 1.028 74 T HN 0.347 nan 8.240 nan 0.000 0.523 75 G N -0.882 108.033 108.800 0.191 0.000 2.489 75 G HA2 0.569 4.540 3.960 0.018 0.000 0.271 75 G HA3 0.569 4.540 3.960 0.018 0.000 0.271 75 G C 0.568 175.624 174.900 0.260 0.000 1.427 75 G CA -0.246 45.082 45.100 0.380 0.000 1.057 75 G HN 1.736 nan 8.290 nan 0.000 0.532 76 G N -2.474 106.464 108.800 0.231 0.000 2.582 76 G HA2 0.448 4.419 3.960 0.018 0.000 0.222 76 G HA3 0.448 4.419 3.960 0.018 0.000 0.222 76 G C 0.275 175.241 174.900 0.110 0.000 1.311 76 G CA 0.023 45.206 45.100 0.138 0.000 0.915 76 G HN 1.727 nan 8.290 nan 0.000 0.528 77 G N -0.908 107.936 108.800 0.074 0.000 2.642 77 G HA2 0.873 4.844 3.960 0.018 0.000 0.291 77 G HA3 0.873 4.844 3.960 0.018 0.000 0.291 77 G C 0.300 175.224 174.900 0.040 0.000 1.345 77 G CA 0.527 45.657 45.100 0.050 0.000 1.043 77 G HN 2.088 nan 8.290 nan 0.000 0.528 78 A N -0.956 121.880 122.820 0.027 0.000 2.309 78 A HA 0.668 4.999 4.320 0.018 0.000 0.298 78 A C -0.026 177.579 177.584 0.036 0.000 1.165 78 A CA -0.238 51.810 52.037 0.018 0.000 0.821 78 A CB 0.730 19.737 19.000 0.012 0.000 1.102 78 A HN 1.862 nan 8.150 nan 0.000 0.500 79 V N -0.098 119.830 119.914 0.024 0.000 2.925 79 V HA 0.688 4.819 4.120 0.018 0.000 0.311 79 V C -1.000 175.147 176.094 0.088 0.000 1.104 79 V CA -0.941 61.404 62.300 0.075 0.000 0.954 79 V CB 1.325 33.209 31.823 0.102 0.000 1.022 79 V HN 0.889 nan 8.190 nan 0.000 0.427 80 Y N 2.620 122.965 120.300 0.075 0.000 2.330 80 Y HA 0.648 5.212 4.550 0.024 0.000 0.336 80 Y C -0.008 176.055 175.900 0.270 0.000 1.036 80 Y CA -0.236 57.923 58.100 0.098 0.000 1.125 80 Y CB 1.106 39.616 38.460 0.084 0.000 1.194 80 Y HN 0.877 nan 8.280 nan 0.000 0.469 81 H N 4.734 123.400 119.070 -0.673 0.000 2.569 81 H HA 0.392 4.956 4.556 0.014 0.000 0.357 81 H C -1.047 173.843 175.328 -0.729 0.000 1.153 81 H CA -0.982 54.773 56.048 -0.488 0.000 1.193 81 H CB 1.825 31.504 29.762 -0.138 0.000 1.602 81 H HN 0.776 nan 8.280 nan 0.000 0.523 82 D N 1.128 121.357 120.400 -0.284 0.000 2.798 82 D HA 0.061 4.712 4.640 0.018 0.000 0.308 82 D C 0.502 176.738 176.300 -0.107 0.000 1.187 82 D CA -0.832 53.077 54.000 -0.152 0.000 1.033 82 D CB 0.475 41.257 40.800 -0.031 0.000 1.445 82 D HN 0.360 nan 8.370 nan 0.000 0.550 83 L N -0.111 121.078 121.223 -0.057 0.000 2.549 83 L HA 0.169 4.520 4.340 0.018 0.000 0.229 83 L C 2.013 178.751 176.870 -0.221 0.000 1.158 83 L CA 1.213 56.007 54.840 -0.078 0.000 0.842 83 L CB -0.417 41.644 42.059 0.003 0.000 0.952 83 L HN 0.666 nan 8.230 nan 0.000 0.452 84 G N -1.411 107.185 108.800 -0.340 0.000 2.985 84 G HA2 -0.117 3.854 3.960 0.018 0.000 0.209 84 G HA3 -0.117 3.854 3.960 0.018 0.000 0.209 84 G C 0.286 174.911 174.900 -0.458 0.000 1.165 84 G CA -0.136 44.487 45.100 -0.795 0.000 0.776 84 G HN 0.262 nan 8.290 nan 0.000 0.541 85 D N 0.417 120.633 120.400 -0.305 0.000 2.256 85 D HA 0.314 4.965 4.640 0.018 0.000 0.240 85 D C -0.985 175.128 176.300 -0.310 0.000 1.062 85 D CA -0.650 53.178 54.000 -0.286 0.000 0.832 85 D CB 1.995 42.585 40.800 -0.351 0.000 1.135 85 D HN -0.054 nan 8.370 nan 0.000 0.484 86 L N 4.655 125.740 121.223 -0.230 0.000 2.272 86 L HA 0.407 4.758 4.340 0.018 0.000 0.289 86 L C -0.857 175.884 176.870 -0.215 0.000 1.032 86 L CA -0.512 54.217 54.840 -0.185 0.000 0.810 86 L CB 1.023 43.053 42.059 -0.049 0.000 1.205 86 L HN 0.285 nan 8.230 nan 0.000 0.422 87 N N 5.231 123.600 118.700 -0.551 0.000 2.430 87 N HA 0.655 5.406 4.740 0.018 0.000 0.298 87 N C -1.254 173.725 175.510 -0.885 0.000 1.130 87 N CA -0.105 52.367 53.050 -0.964 0.000 0.894 87 N CB 1.828 39.277 38.487 -1.730 0.000 1.209 87 N HN 0.547 nan 8.380 nan 0.000 0.503 88 F N -1.708 117.773 119.950 -0.781 0.000 2.641 88 F HA 0.626 5.161 4.527 0.013 0.000 0.308 88 F C -0.564 175.117 175.800 -0.199 0.000 1.105 88 F CA -1.144 56.531 58.000 -0.542 0.000 0.964 88 F CB 1.343 39.790 39.000 -0.922 0.000 1.294 88 F HN 0.346 nan 8.300 nan 0.000 0.442 89 S N 0.822 116.531 115.700 0.014 0.000 2.548 89 S HA 0.895 5.375 4.470 0.018 0.000 0.286 89 S C -1.671 172.916 174.600 -0.021 0.000 1.098 89 S CA -0.815 57.389 58.200 0.006 0.000 0.930 89 S CB 1.880 65.126 63.200 0.076 0.000 1.070 89 S HN 0.792 nan 8.310 nan 0.000 0.480 90 V N 2.003 121.960 119.914 0.071 0.000 2.531 90 V HA 0.603 4.733 4.120 0.018 0.000 0.301 90 V C -0.876 175.230 176.094 0.021 0.000 1.034 90 V CA -0.608 61.741 62.300 0.082 0.000 0.865 90 V CB 1.664 33.619 31.823 0.221 0.000 0.995 90 V HN 0.871 nan 8.190 nan 0.000 0.424 91 V N 5.910 125.802 119.914 -0.038 0.000 2.487 91 V HA 0.681 4.811 4.120 0.018 0.000 0.298 91 V C -0.109 175.770 176.094 -0.358 0.000 1.028 91 V CA -0.667 61.514 62.300 -0.198 0.000 0.860 91 V CB 1.912 33.619 31.823 -0.194 0.000 0.991 91 V HN 0.878 nan 8.190 nan 0.000 0.427 92 R N 1.928 122.167 120.500 -0.436 0.000 2.774 92 R HA 0.566 4.917 4.340 0.018 0.000 0.272 92 R C -0.644 175.445 176.300 -0.350 0.000 1.000 92 R CA -0.835 55.052 56.100 -0.355 0.000 0.906 92 R CB 2.284 32.532 30.300 -0.086 0.000 1.227 92 R HN 0.665 nan 8.270 nan 0.000 0.468 93 S N 0.741 116.394 115.700 -0.080 0.000 2.563 93 S HA 0.080 4.561 4.470 0.018 0.000 0.284 93 S C 0.026 174.680 174.600 0.090 0.000 1.331 93 S CA 0.089 58.325 58.200 0.059 0.000 1.047 93 S CB 0.837 63.875 63.200 -0.269 0.000 0.859 93 S HN 0.490 nan 8.310 nan 0.000 0.514 94 S N 0.257 116.117 115.700 0.266 0.000 2.538 94 S HA 0.376 4.857 4.470 0.018 0.000 0.288 94 S C -0.821 173.962 174.600 0.305 0.000 1.108 94 S CA -0.782 57.555 58.200 0.229 0.000 0.971 94 S CB 1.051 64.344 63.200 0.156 0.000 1.041 94 S HN 0.617 nan 8.310 nan 0.000 0.483 95 D N 2.627 123.156 120.400 0.216 0.000 2.440 95 D HA 0.243 4.894 4.640 0.018 0.000 0.216 95 D C -0.551 175.800 176.300 0.084 0.000 1.150 95 D CA 0.294 54.384 54.000 0.150 0.000 0.832 95 D CB 0.500 41.390 40.800 0.151 0.000 0.992 95 D HN 0.806 nan 8.370 nan 0.000 0.502 96 D N -1.874 118.577 120.400 0.085 0.000 2.713 96 D HA 0.156 4.807 4.640 0.018 0.000 0.306 96 D C -0.197 176.144 176.300 0.068 0.000 1.299 96 D CA -0.606 53.431 54.000 0.063 0.000 0.823 96 D CB 0.651 41.484 40.800 0.055 0.000 1.353 96 D HN -0.352 nan 8.370 nan 0.000 0.447 97 M N 0.546 120.182 119.600 0.060 0.000 2.869 97 M HA 0.239 4.729 4.480 0.018 0.000 0.338 97 M C -0.492 175.847 176.300 0.065 0.000 1.227 97 M CA -0.337 55.002 55.300 0.066 0.000 0.946 97 M CB -0.602 32.035 32.600 0.061 0.000 1.299 97 M HN 0.432 nan 8.290 nan 0.000 0.518 98 D N 1.466 121.902 120.400 0.061 0.000 2.522 98 D HA 0.187 4.838 4.640 0.018 0.000 0.218 98 D C 0.938 177.285 176.300 0.077 0.000 1.149 98 D CA 0.002 54.039 54.000 0.062 0.000 0.981 98 D CB 0.321 41.151 40.800 0.049 0.000 1.041 98 D HN 0.353 nan 8.370 nan 0.000 0.518 99 I N 1.799 122.434 120.570 0.109 0.000 2.439 99 I HA -0.210 3.970 4.170 0.018 0.000 0.251 99 I C 1.636 177.910 176.117 0.262 0.000 1.139 99 I CA 0.806 62.208 61.300 0.169 0.000 1.438 99 I CB 0.307 38.442 38.000 0.225 0.000 1.085 99 I HN 0.249 nan 8.210 nan 0.000 0.427 100 T N 0.050 114.722 114.554 0.196 0.000 2.684 100 T HA -0.188 4.172 4.350 0.018 0.000 0.267 100 T C 1.996 176.785 174.700 0.148 0.000 1.036 100 T CA 1.942 64.150 62.100 0.180 0.000 1.148 100 T CB -0.260 68.662 68.868 0.089 0.000 0.863 100 T HN 0.333 nan 8.240 nan 0.000 0.436 101 S N 0.908 116.658 115.700 0.084 0.000 2.383 101 S HA 0.001 4.482 4.470 0.018 0.000 0.227 101 S C 1.991 176.589 174.600 -0.004 0.000 1.026 101 S CA 1.010 59.231 58.200 0.035 0.000 0.981 101 S CB -0.381 62.831 63.200 0.020 0.000 0.818 101 S HN 0.473 nan 8.310 nan 0.000 0.472 102 M N 0.191 119.783 119.600 -0.014 0.000 2.086 102 M HA -0.133 4.358 4.480 0.018 0.000 0.261 102 M C 1.535 177.679 176.300 -0.260 0.000 1.067 102 M CA 1.743 56.955 55.300 -0.146 0.000 1.116 102 M CB -0.262 32.232 32.600 -0.176 0.000 1.348 102 M HN 0.267 nan 8.290 nan 0.000 0.407 103 F N 0.368 120.253 119.950 -0.108 0.000 2.171 103 F HA -0.125 4.412 4.527 0.018 0.000 0.300 103 F C 2.595 178.302 175.800 -0.154 0.000 1.090 103 F CA 1.539 59.470 58.000 -0.116 0.000 1.293 103 F CB -0.463 38.569 39.000 0.053 0.000 1.013 103 F HN 0.124 nan 8.300 nan 0.000 0.486 104 R N -0.720 119.825 120.500 0.075 0.000 2.092 104 R HA -0.114 4.237 4.340 0.018 0.000 0.231 104 R C 2.141 178.381 176.300 -0.101 0.000 1.119 104 R CA 1.815 57.914 56.100 -0.001 0.000 0.970 104 R CB -0.699 29.607 30.300 0.009 0.000 0.864 104 R HN 0.203 nan 8.270 nan 0.000 0.440 105 T N 0.930 115.392 114.554 -0.153 0.000 2.737 105 T HA -0.091 4.270 4.350 0.018 0.000 0.265 105 T C 1.827 176.320 174.700 -0.345 0.000 1.038 105 T CA 1.088 63.064 62.100 -0.208 0.000 1.144 105 T CB -0.003 68.759 68.868 -0.177 0.000 0.866 105 T HN 0.074 nan 8.240 nan 0.000 0.434 106 M N 1.750 121.040 119.600 -0.516 0.000 2.159 106 M HA -0.028 4.463 4.480 0.018 0.000 0.263 106 M C 1.965 177.938 176.300 -0.545 0.000 1.063 106 M CA 1.192 56.021 55.300 -0.785 0.000 1.110 106 M CB -1.418 30.128 32.600 -1.758 0.000 1.374 106 M HN 0.172 nan 8.290 nan 0.000 0.411 107 N N 0.537 119.051 118.700 -0.310 0.000 2.166 107 N HA -0.171 4.579 4.740 0.018 0.000 0.186 107 N C 1.688 177.130 175.510 -0.113 0.000 1.019 107 N CA 1.190 54.194 53.050 -0.077 0.000 0.856 107 N CB -0.291 38.214 38.487 0.031 0.000 0.993 107 N HN 0.529 nan 8.380 nan 0.000 0.426 108 E N 0.588 120.685 120.200 -0.172 0.000 2.106 108 E HA -0.066 4.295 4.350 0.018 0.000 0.192 108 E C 1.792 178.247 176.600 -0.242 0.000 0.984 108 E CA 1.007 57.310 56.400 -0.162 0.000 0.806 108 E CB -0.020 29.593 29.700 -0.146 0.000 0.750 108 E HN 0.317 nan 8.360 nan 0.000 0.458 109 A N 0.320 122.881 122.820 -0.433 0.000 1.902 109 A HA -0.142 4.188 4.320 0.018 0.000 0.217 109 A C 2.382 179.682 177.584 -0.473 0.000 1.181 109 A CA 1.493 53.110 52.037 -0.701 0.000 0.623 109 A CB -0.623 17.428 19.000 -1.582 0.000 0.818 109 A HN 0.228 nan 8.150 nan 0.000 0.443 110 V N -0.446 119.334 119.914 -0.223 0.000 2.307 110 V HA -0.217 3.914 4.120 0.018 0.000 0.245 110 V C 2.573 178.698 176.094 0.051 0.000 1.045 110 V CA 1.866 64.243 62.300 0.128 0.000 1.024 110 V CB -0.810 31.206 31.823 0.322 0.000 0.651 110 V HN 0.365 nan 8.190 nan 0.000 0.449 111 V N 0.802 120.713 119.914 -0.005 0.000 2.282 111 V HA -0.297 3.834 4.120 0.018 0.000 0.249 111 V C 2.380 178.456 176.094 -0.031 0.000 1.057 111 V CA 2.358 64.648 62.300 -0.016 0.000 1.032 111 V CB -0.897 30.907 31.823 -0.031 0.000 0.645 111 V HN 0.568 nan 8.190 nan 0.000 0.447 112 N N 0.137 118.798 118.700 -0.065 0.000 2.120 112 N HA -0.126 4.624 4.740 0.018 0.000 0.188 112 N C 2.103 177.595 175.510 -0.030 0.000 1.024 112 N CA 1.776 54.790 53.050 -0.060 0.000 0.852 112 N CB -0.451 37.977 38.487 -0.099 0.000 1.003 112 N HN 0.433 nan 8.380 nan 0.000 0.424 113 S N 0.959 116.652 115.700 -0.012 0.000 2.368 113 S HA 0.015 4.496 4.470 0.018 0.000 0.225 113 S C 2.071 176.683 174.600 0.021 0.000 1.030 113 S CA 0.676 58.895 58.200 0.031 0.000 0.999 113 S CB -0.196 63.067 63.200 0.105 0.000 0.844 113 S HN 0.263 nan 8.310 nan 0.000 0.459 114 L N 0.734 121.971 121.223 0.022 0.000 2.217 114 L HA 0.044 4.395 4.340 0.018 0.000 0.211 114 L C 2.645 179.512 176.870 -0.005 0.000 1.107 114 L CA 0.653 55.499 54.840 0.011 0.000 0.783 114 L CB -0.347 41.719 42.059 0.010 0.000 0.919 114 L HN 0.227 nan 8.230 nan 0.000 0.442 115 R N 0.862 121.356 120.500 -0.009 0.000 2.103 115 R HA -0.196 4.155 4.340 0.018 0.000 0.242 115 R C 2.250 178.547 176.300 -0.005 0.000 1.142 115 R CA 1.587 57.680 56.100 -0.012 0.000 0.960 115 R CB -0.264 30.026 30.300 -0.015 0.000 0.858 115 R HN 0.299 nan 8.270 nan 0.000 0.439 116 I N 0.685 121.253 120.570 -0.003 0.000 2.264 116 I HA -0.301 3.880 4.170 0.018 0.000 0.248 116 I C 1.737 177.854 176.117 -0.000 0.000 1.111 116 I CA 1.206 62.505 61.300 -0.002 0.000 1.382 116 I CB -0.161 37.838 38.000 -0.001 0.000 1.060 116 I HN 0.244 nan 8.210 nan 0.000 0.418 117 L N 0.428 121.652 121.223 0.002 0.000 2.599 117 L HA 0.148 4.499 4.340 0.018 0.000 0.230 117 L C 1.522 178.400 176.870 0.013 0.000 1.141 117 L CA 0.550 55.394 54.840 0.007 0.000 0.877 117 L CB -0.481 41.584 42.059 0.010 0.000 1.009 117 L HN 0.521 nan 8.230 nan 0.000 0.447 118 G N 1.049 109.854 108.800 0.009 0.000 2.136 118 G HA2 -0.279 3.692 3.960 0.018 0.000 0.242 118 G HA3 -0.279 3.692 3.960 0.018 0.000 0.242 118 G C -0.310 174.596 174.900 0.011 0.000 0.989 118 G CA 0.116 45.224 45.100 0.013 0.000 0.682 118 G HN 0.192 nan 8.290 nan 0.000 0.522 119 L N 1.121 122.339 121.223 -0.007 0.000 2.313 119 L HA 0.731 5.081 4.340 0.018 0.000 0.283 119 L C -0.505 176.319 176.870 -0.076 0.000 1.013 119 L CA -1.357 53.454 54.840 -0.047 0.000 0.816 119 L CB 1.655 43.681 42.059 -0.055 0.000 1.236 119 L HN 0.127 nan 8.230 nan 0.000 0.419 120 D N 4.732 125.069 120.400 -0.105 0.000 2.313 120 D HA 0.631 5.282 4.640 0.018 0.000 0.239 120 D C -1.154 175.064 176.300 -0.136 0.000 1.142 120 D CA 0.101 54.047 54.000 -0.090 0.000 0.847 120 D CB 1.568 42.332 40.800 -0.060 0.000 1.082 120 D HN 0.781 nan 8.370 nan 0.000 0.480 121 A N 4.329 127.095 122.820 -0.091 0.000 2.539 121 A HA 0.845 5.175 4.320 0.018 0.000 0.296 121 A C -0.829 176.735 177.584 -0.033 0.000 1.073 121 A CA -0.840 51.148 52.037 -0.081 0.000 0.700 121 A CB 1.642 20.594 19.000 -0.080 0.000 1.296 121 A HN 0.586 nan 8.150 nan 0.000 0.405 122 R N 0.980 121.471 120.500 -0.016 0.000 2.668 122 R HA 0.529 4.879 4.340 0.018 0.000 0.272 122 R C -3.084 173.229 176.300 0.022 0.000 1.019 122 R CA -1.991 54.110 56.100 0.002 0.000 0.894 122 R CB 2.157 32.454 30.300 -0.005 0.000 1.228 122 R HN 0.541 nan 8.270 nan 0.000 0.460 123 P HA -0.038 nan 4.420 nan 0.000 0.265 123 P C 0.252 177.573 177.300 0.035 0.000 1.193 123 P CA 0.221 63.352 63.100 0.052 0.000 0.765 123 P CB 0.509 32.241 31.700 0.052 0.000 0.823 124 G N 2.843 111.666 108.800 0.039 0.000 2.720 124 G HA2 -0.021 3.949 3.960 0.018 0.000 0.237 124 G HA3 -0.021 3.949 3.960 0.018 0.000 0.237 124 G C 0.761 175.669 174.900 0.013 0.000 1.239 124 G CA -0.285 44.829 45.100 0.024 0.000 0.847 124 G HN 0.659 nan 8.290 nan 0.000 0.593 125 E N -0.522 119.682 120.200 0.007 0.000 2.447 125 E HA 0.148 4.509 4.350 0.018 0.000 0.204 125 E C 0.532 177.129 176.600 -0.004 0.000 0.977 125 E CA -0.273 56.129 56.400 0.002 0.000 0.950 125 E CB 0.131 29.833 29.700 0.004 0.000 0.975 125 E HN 0.326 nan 8.360 nan 0.000 0.496 126 L N 1.900 123.119 121.223 -0.007 0.000 2.357 126 L HA 0.276 4.627 4.340 0.018 0.000 0.273 126 L C 0.838 177.694 176.870 -0.023 0.000 1.080 126 L CA -0.757 54.076 54.840 -0.012 0.000 0.803 126 L CB 0.755 42.809 42.059 -0.009 0.000 1.174 126 L HN -0.010 nan 8.230 nan 0.000 0.443 127 N N 0.011 118.696 118.700 -0.025 0.000 2.415 127 N HA -0.064 4.687 4.740 0.018 0.000 0.176 127 N C 0.158 175.644 175.510 -0.039 0.000 1.042 127 N CA 0.427 53.456 53.050 -0.035 0.000 0.902 127 N CB 0.046 38.517 38.487 -0.028 0.000 0.986 127 N HN 0.577 nan 8.380 nan 0.000 0.447 128 D N 1.085 121.467 120.400 -0.030 0.000 2.434 128 D HA -0.030 4.620 4.640 0.018 0.000 0.252 128 D C 1.315 177.594 176.300 -0.036 0.000 1.185 128 D CA 0.019 54.001 54.000 -0.030 0.000 0.886 128 D CB 1.269 42.056 40.800 -0.022 0.000 1.148 128 D HN -0.000 nan 8.370 nan 0.000 0.483 129 V N 1.881 121.770 119.914 -0.042 0.000 3.649 129 V HA 0.023 4.153 4.120 0.018 0.000 0.275 129 V C 1.378 177.454 176.094 -0.029 0.000 1.281 129 V CA 1.165 63.437 62.300 -0.045 0.000 1.143 129 V CB -0.203 31.584 31.823 -0.060 0.000 0.892 129 V HN 0.489 nan 8.190 nan 0.000 0.441 130 S N 1.120 116.806 115.700 -0.024 0.000 2.524 130 S HA 0.348 4.829 4.470 0.018 0.000 0.215 130 S C 0.793 175.387 174.600 -0.010 0.000 0.986 130 S CA 0.068 58.258 58.200 -0.016 0.000 0.911 130 S CB -0.602 62.586 63.200 -0.019 0.000 0.805 130 S HN 0.801 nan 8.310 nan 0.000 0.501 131 I N -0.754 119.810 120.570 -0.010 0.000 2.581 131 I HA 0.420 4.601 4.170 0.018 0.000 0.288 131 I C -1.513 174.606 176.117 0.003 0.000 1.047 131 I CA -2.319 58.978 61.300 -0.004 0.000 1.374 131 I CB 0.703 38.700 38.000 -0.005 0.000 1.423 131 I HN -0.192 nan 8.210 nan 0.000 0.549 132 P HA -0.067 nan 4.420 nan 0.000 0.217 132 P C 0.382 177.696 177.300 0.023 0.000 1.151 132 P CA 1.146 64.255 63.100 0.015 0.000 0.828 132 P CB -0.056 31.653 31.700 0.014 0.000 0.788 133 V N -6.239 113.688 119.914 0.021 0.000 3.181 133 V HA 0.637 4.768 4.120 0.018 0.000 0.308 133 V C 0.139 176.246 176.094 0.021 0.000 1.214 133 V CA -0.782 61.535 62.300 0.028 0.000 1.053 133 V CB 1.109 32.953 31.823 0.035 0.000 1.069 133 V HN -0.030 nan 8.190 nan 0.000 0.441 134 N N -0.003 118.712 118.700 0.026 0.000 2.829 134 N HA -0.175 4.576 4.740 0.018 0.000 0.250 134 N C -0.035 175.481 175.510 0.010 0.000 1.090 134 N CA 1.524 54.586 53.050 0.020 0.000 0.781 134 N CB -1.075 37.422 38.487 0.016 0.000 1.124 134 N HN 0.968 nan 8.380 nan 0.000 0.559 135 K N 0.474 120.879 120.400 0.008 0.000 2.126 135 K HA 0.193 4.524 4.320 0.018 0.000 0.257 135 K C 1.236 177.830 176.600 -0.010 0.000 1.007 135 K CA -0.480 55.800 56.287 -0.012 0.000 0.928 135 K CB 0.685 33.171 32.500 -0.023 0.000 1.013 135 K HN 0.079 nan 8.250 nan 0.000 0.473 136 K N 0.452 120.829 120.400 -0.038 0.000 2.442 136 K HA -0.105 4.226 4.320 0.018 0.000 0.198 136 K C 1.507 178.094 176.600 -0.021 0.000 1.044 136 K CA 1.516 57.784 56.287 -0.032 0.000 0.948 136 K CB -0.061 32.404 32.500 -0.059 0.000 0.762 136 K HN 0.694 nan 8.250 nan 0.000 0.472 137 T N -1.853 112.665 114.554 -0.059 0.000 3.060 137 T HA 0.049 4.410 4.350 0.018 0.000 0.249 137 T C 0.336 175.135 174.700 0.165 0.000 1.079 137 T CA -0.310 61.810 62.100 0.034 0.000 1.013 137 T CB 0.131 68.915 68.868 -0.140 0.000 0.975 137 T HN -0.123 nan 8.240 nan 0.000 0.518 138 D N 1.369 121.829 120.400 0.100 0.000 2.283 138 D HA 0.387 5.038 4.640 0.018 0.000 0.248 138 D C -0.258 176.116 176.300 0.124 0.000 1.072 138 D CA -0.550 53.516 54.000 0.109 0.000 0.929 138 D CB 1.180 42.022 40.800 0.069 0.000 1.182 138 D HN 0.133 nan 8.370 nan 0.000 0.433 139 I N 1.969 122.617 120.570 0.130 0.000 2.404 139 I HA 0.257 4.438 4.170 0.018 0.000 0.293 139 I C -0.222 175.936 176.117 0.068 0.000 0.992 139 I CA -0.486 60.880 61.300 0.110 0.000 1.149 139 I CB 1.288 39.379 38.000 0.152 0.000 1.315 139 I HN 0.140 nan 8.210 nan 0.000 0.446 140 M N 5.367 124.988 119.600 0.035 0.000 2.321 140 M HA 0.433 4.924 4.480 0.018 0.000 0.315 140 M C -0.141 176.134 176.300 -0.043 0.000 1.052 140 M CA -0.686 54.623 55.300 0.015 0.000 0.936 140 M CB 1.759 34.372 32.600 0.022 0.000 1.639 140 M HN 0.563 nan 8.290 nan 0.000 0.433 141 A N 2.755 125.520 122.820 -0.093 0.000 2.621 141 A HA 0.630 4.961 4.320 0.018 0.000 0.329 141 A C 1.076 178.603 177.584 -0.096 0.000 1.458 141 A CA 0.459 52.338 52.037 -0.263 0.000 1.052 141 A CB -0.675 17.856 19.000 -0.783 0.000 1.142 141 A HN 1.171 nan 8.150 nan 0.000 0.523 142 G N 2.507 111.278 108.800 -0.049 0.000 2.622 142 G HA2 -0.411 3.560 3.960 0.018 0.000 0.307 142 G HA3 -0.411 3.560 3.960 0.018 0.000 0.307 142 G C 0.985 175.909 174.900 0.040 0.000 1.226 142 G CA 0.758 45.869 45.100 0.018 0.000 0.997 142 G HN 1.204 nan 8.290 nan 0.000 0.551 143 E N 0.715 120.956 120.200 0.069 0.000 2.482 143 E HA 0.094 4.454 4.350 0.018 0.000 0.196 143 E C 0.331 176.978 176.600 0.078 0.000 1.047 143 E CA 0.641 57.080 56.400 0.064 0.000 0.869 143 E CB 0.053 29.790 29.700 0.061 0.000 0.836 143 E HN 0.308 nan 8.360 nan 0.000 0.520 144 K N 2.187 122.655 120.400 0.112 0.000 2.185 144 K HA 0.237 4.568 4.320 0.018 0.000 0.269 144 K C -0.487 176.178 176.600 0.109 0.000 0.987 144 K CA -0.571 55.797 56.287 0.136 0.000 0.865 144 K CB 2.021 34.671 32.500 0.250 0.000 1.090 144 K HN -0.015 nan 8.250 nan 0.000 0.450 145 K N 3.684 124.140 120.400 0.094 0.000 2.339 145 K HA 0.129 4.459 4.320 0.018 0.000 0.286 145 K C 0.913 177.576 176.600 0.106 0.000 1.050 145 K CA -0.038 56.300 56.287 0.085 0.000 0.956 145 K CB 0.272 32.816 32.500 0.073 0.000 0.990 145 K HN 0.681 nan 8.250 nan 0.000 0.475 146 I N 1.418 122.047 120.570 0.098 0.000 4.227 146 I HA 0.298 4.479 4.170 0.018 0.000 0.334 146 I C -0.004 176.173 176.117 0.101 0.000 1.341 146 I CA -0.476 60.891 61.300 0.111 0.000 1.123 146 I CB 0.532 38.594 38.000 0.104 0.000 1.097 146 I HN 0.506 nan 8.210 nan 0.000 0.399 147 M N 1.465 121.124 119.600 0.098 0.000 2.414 147 M HA 0.626 5.117 4.480 0.018 0.000 0.287 147 M C -1.639 174.716 176.300 0.090 0.000 1.181 147 M CA -0.340 55.017 55.300 0.095 0.000 0.933 147 M CB 2.406 35.097 32.600 0.151 0.000 1.732 147 M HN 0.131 nan 8.290 nan 0.000 0.486 148 G N 1.781 110.613 108.800 0.054 0.000 2.537 148 G HA2 0.932 4.903 3.960 0.018 0.000 0.308 148 G HA3 0.932 4.903 3.960 0.018 0.000 0.308 148 G C -1.909 172.997 174.900 0.009 0.000 1.237 148 G CA -0.413 44.725 45.100 0.063 0.000 0.968 148 G HN 0.945 nan 8.290 nan 0.000 0.481 149 A N -0.933 121.933 122.820 0.077 0.000 2.556 149 A HA 1.023 5.354 4.320 0.018 0.000 0.294 149 A C -0.380 177.315 177.584 0.184 0.000 1.091 149 A CA -0.014 52.016 52.037 -0.011 0.000 0.704 149 A CB 1.602 20.675 19.000 0.123 0.000 1.300 149 A HN 2.240 nan 8.150 nan 0.000 0.406 150 A N -0.635 122.269 122.820 0.140 0.000 2.564 150 A HA 1.021 5.352 4.320 0.018 0.000 0.288 150 A C -0.106 177.523 177.584 0.074 0.000 1.164 150 A CA -0.237 51.981 52.037 0.301 0.000 0.712 150 A CB 1.487 20.660 19.000 0.289 0.000 1.303 150 A HN 2.490 nan 8.150 nan 0.000 0.418 151 G N -1.833 107.049 108.800 0.136 0.000 2.623 151 G HA2 0.844 4.815 3.960 0.018 0.000 0.290 151 G HA3 0.844 4.815 3.960 0.018 0.000 0.290 151 G C -1.020 173.841 174.900 -0.065 0.000 1.437 151 G CA 0.274 45.299 45.100 -0.126 0.000 0.798 151 G HN 2.073 nan 8.290 nan 0.000 0.488 152 A N -0.080 122.640 122.820 -0.167 0.000 2.606 152 A HA 0.927 5.257 4.320 0.018 0.000 0.293 152 A C -0.546 177.002 177.584 -0.060 0.000 1.082 152 A CA -0.314 51.674 52.037 -0.083 0.000 0.685 152 A CB 1.743 20.702 19.000 -0.069 0.000 1.284 152 A HN 1.904 nan 8.150 nan 0.000 0.408 153 M N 0.531 120.186 119.600 0.091 0.000 2.531 153 M HA 0.896 5.387 4.480 0.018 0.000 0.286 153 M C -0.802 175.643 176.300 0.241 0.000 1.232 153 M CA -0.733 54.664 55.300 0.162 0.000 0.877 153 M CB 2.403 35.068 32.600 0.107 0.000 1.726 153 M HN 0.965 nan 8.290 nan 0.000 0.463 154 R N 0.254 120.912 120.500 0.262 0.000 2.795 154 R HA 0.538 4.888 4.340 0.018 0.000 0.268 154 R C -1.523 174.865 176.300 0.146 0.000 1.041 154 R CA -1.219 54.996 56.100 0.192 0.000 0.927 154 R CB 1.553 31.965 30.300 0.187 0.000 1.235 154 R HN 0.824 nan 8.270 nan 0.000 0.463 155 K N 0.403 120.863 120.400 0.101 0.000 2.453 155 K HA 0.163 4.494 4.320 0.018 0.000 0.280 155 K C 0.582 177.248 176.600 0.110 0.000 1.045 155 K CA 1.519 57.854 56.287 0.081 0.000 1.059 155 K CB -0.092 32.435 32.500 0.045 0.000 0.901 155 K HN 0.845 nan 8.250 nan 0.000 0.475 156 G N 1.961 110.852 108.800 0.152 0.000 2.258 156 G HA2 -0.192 3.779 3.960 0.018 0.000 0.233 156 G HA3 -0.192 3.779 3.960 0.018 0.000 0.233 156 G C -0.118 175.007 174.900 0.374 0.000 1.006 156 G CA -0.064 45.207 45.100 0.285 0.000 0.620 156 G HN 1.102 nan 8.290 nan 0.000 0.511 157 A N -0.418 122.557 122.820 0.259 0.000 2.574 157 A HA 0.791 5.121 4.320 0.018 0.000 0.297 157 A C -0.685 177.040 177.584 0.234 0.000 1.062 157 A CA -0.340 51.828 52.037 0.219 0.000 0.686 157 A CB 1.507 20.646 19.000 0.232 0.000 1.285 157 A HN 0.327 nan 8.150 nan 0.000 0.403 158 K N 0.331 120.795 120.400 0.106 0.000 2.385 158 K HA 0.697 5.027 4.320 0.018 0.000 0.248 158 K C -1.749 174.772 176.600 -0.132 0.000 0.955 158 K CA -0.774 55.528 56.287 0.026 0.000 0.816 158 K CB 2.628 35.120 32.500 -0.013 0.000 1.250 158 K HN 0.611 nan 8.250 nan 0.000 0.434 159 L N 1.502 122.520 121.223 -0.343 0.000 2.386 159 L HA 0.610 4.961 4.340 0.018 0.000 0.271 159 L C -2.031 174.666 176.870 -0.287 0.000 0.993 159 L CA -0.226 54.363 54.840 -0.419 0.000 0.819 159 L CB 1.489 43.031 42.059 -0.861 0.000 1.294 159 L HN 0.796 nan 8.230 nan 0.000 0.414 160 W N 6.664 127.722 121.300 -0.402 0.000 2.884 160 W HA 0.560 5.232 4.660 0.020 0.000 0.336 160 W C -1.563 174.817 176.519 -0.231 0.000 1.038 160 W CA -0.319 56.782 57.345 -0.407 0.000 1.247 160 W CB 0.842 30.041 29.460 -0.436 0.000 1.351 160 W HN 0.803 nan 8.180 nan 0.000 0.446 161 H N 3.705 122.243 119.070 -0.886 0.000 2.690 161 H HA 0.940 5.508 4.556 0.020 0.000 0.368 161 H C -1.222 173.420 175.328 -1.142 0.000 1.150 161 H CA -1.449 54.075 56.048 -0.873 0.000 1.174 161 H CB 1.995 31.561 29.762 -0.326 0.000 1.684 161 H HN 0.515 nan 8.280 nan 0.000 0.538 162 A N 1.640 123.807 122.820 -1.089 0.000 2.498 162 A HA 0.753 5.084 4.320 0.018 0.000 0.298 162 A C -1.198 175.896 177.584 -0.817 0.000 1.075 162 A CA -0.437 50.962 52.037 -1.062 0.000 0.714 162 A CB 1.738 19.904 19.000 -1.390 0.000 1.299 162 A HN 0.982 nan 8.150 nan 0.000 0.407 163 A N 1.806 124.361 122.820 -0.443 0.000 2.310 163 A HA 0.667 4.998 4.320 0.018 0.000 0.304 163 A C -0.473 177.010 177.584 -0.168 0.000 1.231 163 A CA -0.245 51.591 52.037 -0.334 0.000 0.799 163 A CB 0.459 19.376 19.000 -0.138 0.000 1.162 163 A HN 1.118 nan 8.150 nan 0.000 0.486 164 M N 3.876 123.425 119.600 -0.085 0.000 2.268 164 M HA 0.516 5.007 4.480 0.018 0.000 0.344 164 M C -1.459 174.837 176.300 -0.006 0.000 1.106 164 M CA -0.664 54.667 55.300 0.052 0.000 1.010 164 M CB 0.763 33.499 32.600 0.226 0.000 1.649 164 M HN 0.608 nan 8.290 nan 0.000 0.443 165 L N 6.157 127.396 121.223 0.028 0.000 2.342 165 L HA 0.184 4.535 4.340 0.018 0.000 0.285 165 L C 0.408 177.306 176.870 0.046 0.000 1.095 165 L CA -0.580 54.275 54.840 0.025 0.000 0.843 165 L CB 0.469 42.571 42.059 0.071 0.000 1.201 165 L HN 0.719 nan 8.230 nan 0.000 0.445 166 V N 1.721 121.632 119.914 -0.004 0.000 2.627 166 V HA -0.039 4.092 4.120 0.018 0.000 0.239 166 V C 0.552 176.717 176.094 0.118 0.000 1.077 166 V CA 0.701 63.030 62.300 0.048 0.000 1.103 166 V CB -0.164 31.673 31.823 0.023 0.000 0.802 166 V HN 1.058 nan 8.190 nan 0.000 0.482 167 H N -1.800 117.290 119.070 0.034 0.000 2.947 167 H HA 0.487 5.052 4.556 0.014 0.000 0.222 167 H C -0.313 175.045 175.328 0.051 0.000 1.414 167 H CA -0.324 55.747 56.048 0.038 0.000 1.224 167 H CB -0.762 29.015 29.762 0.026 0.000 2.100 167 H HN 0.073 nan 8.280 nan 0.000 0.524 168 T N 0.732 115.294 114.554 0.012 0.000 2.899 168 T HA 0.008 4.369 4.350 0.018 0.000 0.295 168 T C 0.108 174.888 174.700 0.133 0.000 1.033 168 T CA -0.284 61.850 62.100 0.057 0.000 1.084 168 T CB 0.847 69.758 68.868 0.072 0.000 0.979 168 T HN 0.518 nan 8.240 nan 0.000 0.532 169 D N 2.485 122.995 120.400 0.183 0.000 2.367 169 D HA 0.057 4.708 4.640 0.018 0.000 0.255 169 D C 1.093 177.464 176.300 0.119 0.000 1.300 169 D CA -0.030 54.061 54.000 0.151 0.000 0.959 169 D CB 0.060 40.958 40.800 0.163 0.000 1.064 169 D HN 0.428 nan 8.370 nan 0.000 0.509 170 L N 2.468 123.741 121.223 0.084 0.000 2.376 170 L HA -0.076 4.275 4.340 0.018 0.000 0.219 170 L C 1.622 178.495 176.870 0.005 0.000 1.133 170 L CA 0.475 55.350 54.840 0.058 0.000 0.816 170 L CB -0.027 42.064 42.059 0.054 0.000 0.933 170 L HN 0.275 nan 8.230 nan 0.000 0.449 171 D N 0.033 120.432 120.400 -0.001 0.000 2.123 171 D HA -0.188 4.462 4.640 0.018 0.000 0.200 171 D C 2.158 178.410 176.300 -0.080 0.000 0.976 171 D CA 1.200 55.184 54.000 -0.028 0.000 0.831 171 D CB 0.044 40.843 40.800 -0.002 0.000 0.974 171 D HN 0.288 nan 8.370 nan 0.000 0.469 172 M N 0.647 120.189 119.600 -0.096 0.000 2.132 172 M HA -0.092 4.399 4.480 0.018 0.000 0.263 172 M C 2.157 178.163 176.300 -0.491 0.000 1.065 172 M CA 0.917 56.087 55.300 -0.217 0.000 1.122 172 M CB 0.073 32.538 32.600 -0.224 0.000 1.365 172 M HN -0.013 nan 8.290 nan 0.000 0.411 173 L N -0.616 120.348 121.223 -0.431 0.000 2.012 173 L HA -0.241 4.110 4.340 0.018 0.000 0.210 173 L C 2.138 178.901 176.870 -0.178 0.000 1.073 173 L CA 1.970 56.645 54.840 -0.275 0.000 0.748 173 L CB -0.359 41.737 42.059 0.062 0.000 0.891 173 L HN 0.304 nan 8.230 nan 0.000 0.431 174 S N -0.029 115.588 115.700 -0.138 0.000 2.402 174 S HA -0.075 4.406 4.470 0.018 0.000 0.229 174 S C 1.999 176.481 174.600 -0.198 0.000 1.021 174 S CA 1.007 59.136 58.200 -0.119 0.000 0.974 174 S CB -0.341 62.811 63.200 -0.080 0.000 0.800 174 S HN 0.670 nan 8.310 nan 0.000 0.484 175 A N 0.998 123.635 122.820 -0.306 0.000 1.930 175 A HA 0.067 4.398 4.320 0.018 0.000 0.215 175 A C 2.187 179.365 177.584 -0.678 0.000 1.176 175 A CA 1.047 52.775 52.037 -0.515 0.000 0.632 175 A CB -0.488 18.110 19.000 -0.670 0.000 0.819 175 A HN 0.367 nan 8.150 nan 0.000 0.445 176 V N 0.013 119.605 119.914 -0.537 0.000 2.788 176 V HA 0.063 4.194 4.120 0.018 0.000 0.251 176 V C 0.919 176.925 176.094 -0.145 0.000 1.068 176 V CA 0.460 62.570 62.300 -0.317 0.000 1.090 176 V CB -0.735 31.039 31.823 -0.082 0.000 0.710 176 V HN 0.412 nan 8.190 nan 0.000 0.467 177 L N 2.173 123.320 121.223 -0.127 0.000 2.295 177 L HA 0.614 4.964 4.340 0.018 0.000 0.288 177 L C 0.247 177.076 176.870 -0.068 0.000 1.079 177 L CA 0.474 55.279 54.840 -0.057 0.000 0.830 177 L CB -0.167 41.879 42.059 -0.021 0.000 1.200 177 L HN 0.404 nan 8.230 nan 0.000 0.438 192 T N 1.593 116.139 114.554 -0.014 0.000 2.759 192 T HA -0.128 4.233 4.350 0.018 0.000 0.269 192 T C 2.156 176.858 174.700 0.004 0.000 1.042 192 T CA 1.984 64.082 62.100 -0.004 0.000 1.140 192 T CB -0.207 68.655 68.868 -0.011 0.000 0.864 192 T HN 0.729 nan 8.240 nan 0.000 0.455 193 R N 1.697 122.194 120.500 -0.006 0.000 2.120 193 R HA -0.063 4.288 4.340 0.018 0.000 0.234 193 R C 2.449 178.756 176.300 0.011 0.000 1.123 193 R CA 2.157 58.258 56.100 0.001 0.000 0.975 193 R CB -0.703 29.590 30.300 -0.012 0.000 0.866 193 R HN 0.440 nan 8.270 nan 0.000 0.446 194 E N 0.089 120.294 120.200 0.008 0.000 2.171 194 E HA -0.211 4.150 4.350 0.018 0.000 0.197 194 E C 2.150 178.766 176.600 0.027 0.000 0.997 194 E CA 1.998 58.406 56.400 0.013 0.000 0.810 194 E CB -0.923 28.783 29.700 0.009 0.000 0.738 194 E HN 0.731 nan 8.360 nan 0.000 0.467 195 R N -0.134 120.385 120.500 0.031 0.000 2.362 195 R HA 0.536 4.887 4.340 0.018 0.000 0.227 195 R C 1.329 177.666 176.300 0.062 0.000 0.905 195 R CA 0.753 56.879 56.100 0.043 0.000 1.067 195 R CB -0.939 29.381 30.300 0.034 0.000 1.078 195 R HN 0.828 nan 8.270 nan 0.000 0.516 196 V N -4.141 115.811 119.914 0.063 0.000 2.994 196 V HA 1.002 5.133 4.120 0.018 0.000 0.318 196 V C -0.107 176.046 176.094 0.099 0.000 1.085 196 V CA -1.154 61.197 62.300 0.085 0.000 0.998 196 V CB 1.627 33.497 31.823 0.078 0.000 1.063 196 V HN 0.618 nan 8.190 nan 0.000 0.447 197 A N 2.067 124.970 122.820 0.138 0.000 2.609 197 A HA 0.733 5.064 4.320 0.018 0.000 0.291 197 A C -0.899 176.796 177.584 0.184 0.000 1.096 197 A CA -0.930 51.200 52.037 0.156 0.000 0.684 197 A CB 1.221 20.367 19.000 0.244 0.000 1.282 197 A HN 0.955 nan 8.150 nan 0.000 0.412 198 N N -0.444 118.349 118.700 0.155 0.000 2.509 198 N HA 0.398 5.149 4.740 0.018 0.000 0.287 198 N C 1.140 176.811 175.510 0.267 0.000 1.121 198 N CA -0.660 52.490 53.050 0.166 0.000 0.977 198 N CB 1.700 40.259 38.487 0.121 0.000 1.167 198 N HN 0.306 nan 8.380 nan 0.000 0.476 199 V N 0.732 120.784 119.914 0.231 0.000 2.380 199 V HA -0.271 3.860 4.120 0.018 0.000 0.251 199 V C 2.246 178.497 176.094 0.262 0.000 1.063 199 V CA 2.246 64.701 62.300 0.258 0.000 1.055 199 V CB -0.940 30.971 31.823 0.147 0.000 0.657 199 V HN 0.947 nan 8.190 nan 0.000 0.455 200 T N -3.223 111.434 114.554 0.172 0.000 3.113 200 T HA -0.123 4.237 4.350 0.018 0.000 0.263 200 T C 1.290 176.023 174.700 0.055 0.000 1.143 200 T CA 0.996 63.164 62.100 0.114 0.000 1.090 200 T CB -0.385 68.540 68.868 0.096 0.000 0.922 200 T HN 0.407 nan 8.240 nan 0.000 0.521 201 D N 0.361 120.771 120.400 0.017 0.000 2.310 201 D HA 0.074 4.725 4.640 0.018 0.000 0.212 201 D C 0.910 176.988 176.300 -0.370 0.000 0.965 201 D CA 0.767 54.635 54.000 -0.219 0.000 0.879 201 D CB -0.102 40.462 40.800 -0.392 0.000 0.921 201 D HN 0.537 nan 8.370 nan 0.000 0.510 202 F N -0.550 119.417 119.950 0.028 0.000 2.592 202 F HA 0.097 4.634 4.527 0.016 0.000 0.280 202 F C 0.790 176.601 175.800 0.019 0.000 1.083 202 F CA -0.190 57.825 58.000 0.024 0.000 1.365 202 F CB 0.621 39.638 39.000 0.027 0.000 1.100 202 F HN -0.277 nan 8.300 nan 0.000 0.633 203 V N -2.264 117.774 119.914 0.207 0.000 2.888 203 V HA 0.482 4.612 4.120 0.018 0.000 0.309 203 V C -1.362 174.778 176.094 0.077 0.000 1.114 203 V CA -1.037 61.335 62.300 0.120 0.000 0.940 203 V CB 1.906 33.794 31.823 0.107 0.000 1.021 203 V HN -0.054 nan 8.190 nan 0.000 0.426 204 D N 3.239 123.667 120.400 0.046 0.000 2.435 204 D HA 0.482 5.133 4.640 0.018 0.000 0.230 204 D C -0.123 176.189 176.300 0.020 0.000 1.215 204 D CA 0.395 54.410 54.000 0.025 0.000 0.947 204 D CB 0.581 41.388 40.800 0.012 0.000 1.048 204 D HN 1.075 nan 8.370 nan 0.000 0.512 205 V N 0.672 120.601 119.914 0.025 0.000 3.114 205 V HA 0.755 4.885 4.120 0.018 0.000 0.308 205 V C -0.057 176.046 176.094 0.015 0.000 1.168 205 V CA -0.968 61.342 62.300 0.016 0.000 1.015 205 V CB 1.509 33.346 31.823 0.023 0.000 1.050 205 V HN 0.393 nan 8.190 nan 0.000 0.433 206 S N 2.398 118.097 115.700 -0.000 0.000 2.646 206 S HA 0.539 5.020 4.470 0.018 0.000 0.276 206 S C 1.071 175.679 174.600 0.014 0.000 1.222 206 S CA -0.786 57.416 58.200 0.003 0.000 1.014 206 S CB 1.270 64.458 63.200 -0.020 0.000 0.991 206 S HN 0.771 nan 8.310 nan 0.000 0.533 207 I N 0.907 121.505 120.570 0.047 0.000 2.248 207 I HA -0.207 3.974 4.170 0.018 0.000 0.248 207 I C 1.741 177.811 176.117 -0.079 0.000 1.107 207 I CA 1.649 62.952 61.300 0.004 0.000 1.373 207 I CB -0.824 37.190 38.000 0.024 0.000 1.055 207 I HN 0.740 nan 8.210 nan 0.000 0.418 208 D N 0.424 120.778 120.400 -0.076 0.000 2.149 208 D HA -0.132 4.518 4.640 0.018 0.000 0.201 208 D C 2.061 178.281 176.300 -0.132 0.000 0.972 208 D CA 0.941 54.869 54.000 -0.121 0.000 0.835 208 D CB 0.067 40.814 40.800 -0.087 0.000 0.966 208 D HN 0.453 nan 8.370 nan 0.000 0.476 209 E N 0.238 120.385 120.200 -0.088 0.000 2.106 209 E HA -0.098 4.263 4.350 0.018 0.000 0.192 209 E C 2.313 178.856 176.600 -0.095 0.000 0.984 209 E CA 0.418 56.771 56.400 -0.078 0.000 0.806 209 E CB 0.246 29.920 29.700 -0.043 0.000 0.750 209 E HN 0.047 nan 8.360 nan 0.000 0.458 210 V N 1.452 121.311 119.914 -0.091 0.000 2.261 210 V HA -0.294 3.837 4.120 0.018 0.000 0.246 210 V C 2.489 178.461 176.094 -0.202 0.000 1.047 210 V CA 2.054 64.293 62.300 -0.101 0.000 1.015 210 V CB -0.558 31.228 31.823 -0.061 0.000 0.642 210 V HN 0.245 nan 8.190 nan 0.000 0.446 211 R N 0.344 120.652 120.500 -0.319 0.000 2.091 211 R HA -0.208 4.142 4.340 0.018 0.000 0.238 211 R C 2.155 178.133 176.300 -0.536 0.000 1.136 211 R CA 2.113 57.821 56.100 -0.654 0.000 0.959 211 R CB -0.365 29.464 30.300 -0.785 0.000 0.856 211 R HN 0.540 nan 8.270 nan 0.000 0.437 212 N N 0.552 119.060 118.700 -0.320 0.000 2.166 212 N HA -0.128 4.623 4.740 0.018 0.000 0.186 212 N C 1.582 177.020 175.510 -0.120 0.000 1.019 212 N CA 1.435 54.364 53.050 -0.202 0.000 0.856 212 N CB -0.319 38.088 38.487 -0.134 0.000 0.993 212 N HN 0.336 nan 8.380 nan 0.000 0.426 213 A N 1.033 123.791 122.820 -0.103 0.000 1.930 213 A HA -0.002 4.328 4.320 0.018 0.000 0.217 213 A C 2.367 179.950 177.584 -0.002 0.000 1.175 213 A CA 0.745 52.758 52.037 -0.041 0.000 0.627 213 A CB -0.620 18.361 19.000 -0.032 0.000 0.815 213 A HN 0.186 nan 8.150 nan 0.000 0.443 214 L N -0.548 120.650 121.223 -0.041 0.000 2.093 214 L HA -0.163 4.188 4.340 0.018 0.000 0.208 214 L C 2.433 179.402 176.870 0.165 0.000 1.085 214 L CA 1.116 55.993 54.840 0.063 0.000 0.755 214 L CB -0.474 41.499 42.059 -0.144 0.000 0.904 214 L HN 0.375 nan 8.230 nan 0.000 0.435 215 I N -0.405 120.193 120.570 0.046 0.000 2.179 215 I HA -0.329 3.852 4.170 0.018 0.000 0.242 215 I C 2.839 179.047 176.117 0.152 0.000 1.088 215 I CA 1.353 62.705 61.300 0.086 0.000 1.357 215 I CB -0.306 37.692 38.000 -0.003 0.000 1.051 215 I HN 0.237 nan 8.210 nan 0.000 0.409 216 R N 1.140 121.696 120.500 0.094 0.000 2.073 216 R HA -0.134 4.217 4.340 0.018 0.000 0.234 216 R C 2.318 178.681 176.300 0.105 0.000 1.134 216 R CA 1.826 57.981 56.100 0.090 0.000 0.952 216 R CB -0.662 29.663 30.300 0.042 0.000 0.850 216 R HN 0.377 nan 8.270 nan 0.000 0.433 217 G N -0.353 108.513 108.800 0.110 0.000 2.402 217 G HA2 -0.222 3.749 3.960 0.018 0.000 0.216 217 G HA3 -0.222 3.749 3.960 0.018 0.000 0.216 217 G C 1.120 176.036 174.900 0.027 0.000 1.162 217 G CA 0.512 45.645 45.100 0.055 0.000 0.777 217 G HN 0.283 nan 8.290 nan 0.000 0.539 218 F N 1.768 121.734 119.950 0.027 0.000 2.146 218 F HA -0.022 4.519 4.527 0.023 0.000 0.298 218 F C 3.109 179.013 175.800 0.175 0.000 1.096 218 F CA 1.392 59.433 58.000 0.068 0.000 1.275 218 F CB -0.379 38.640 39.000 0.031 0.000 1.008 218 F HN 0.072 nan 8.300 nan 0.000 0.480 219 S N -0.207 115.733 115.700 0.399 0.000 2.353 219 S HA -0.223 4.258 4.470 0.018 0.000 0.222 219 S C 1.915 176.566 174.600 0.084 0.000 1.035 219 S CA 1.698 60.090 58.200 0.321 0.000 1.025 219 S CB -0.420 62.950 63.200 0.284 0.000 0.902 219 S HN 0.448 nan 8.310 nan 0.000 0.440 220 E N 0.134 120.349 120.200 0.025 0.000 2.106 220 E HA -0.068 4.293 4.350 0.018 0.000 0.192 220 E C 2.045 178.473 176.600 -0.287 0.000 0.984 220 E CA 1.324 57.681 56.400 -0.072 0.000 0.806 220 E CB -0.166 29.516 29.700 -0.030 0.000 0.750 220 E HN 0.396 nan 8.360 nan 0.000 0.458 221 T N 1.034 115.429 114.554 -0.265 0.000 2.937 221 T HA 0.044 4.405 4.350 0.018 0.000 0.260 221 T C 1.737 176.161 174.700 -0.460 0.000 1.051 221 T CA 0.560 62.441 62.100 -0.364 0.000 1.141 221 T CB 0.093 68.768 68.868 -0.322 0.000 0.879 221 T HN 0.067 nan 8.240 nan 0.000 0.459 222 L N 0.417 121.473 121.223 -0.278 0.000 2.591 222 L HA 0.174 4.524 4.340 0.018 0.000 0.228 222 L C 0.030 176.840 176.870 -0.100 0.000 1.133 222 L CA 0.096 54.852 54.840 -0.140 0.000 0.880 222 L CB -0.515 41.580 42.059 0.060 0.000 1.033 222 L HN 0.417 nan 8.230 nan 0.000 0.450 223 H N 0.187 119.260 119.070 0.005 0.000 2.677 223 H HA -0.107 4.460 4.556 0.018 0.000 0.321 223 H C -0.181 175.107 175.328 -0.066 0.000 1.171 223 H CA 0.616 56.652 56.048 -0.021 0.000 1.139 223 H CB -1.913 27.834 29.762 -0.025 0.000 1.515 223 H HN 0.332 nan 8.280 nan 0.000 0.423 224 I N 0.711 121.249 120.570 -0.054 0.000 2.545 224 I HA 0.119 4.299 4.170 0.018 0.000 0.292 224 I C 0.461 176.390 176.117 -0.314 0.000 1.040 224 I CA -0.671 60.455 61.300 -0.290 0.000 1.068 224 I CB 2.216 39.825 38.000 -0.651 0.000 1.251 224 I HN -0.046 nan 8.210 nan 0.000 0.424 225 D N 6.320 126.558 120.400 -0.269 0.000 2.494 225 D HA 0.222 4.873 4.640 0.018 0.000 0.217 225 D C -0.788 175.420 176.300 -0.152 0.000 1.153 225 D CA -0.272 53.649 54.000 -0.132 0.000 0.954 225 D CB 0.051 40.818 40.800 -0.057 0.000 1.034 225 D HN 0.063 nan 8.370 nan 0.000 0.518 226 F N 2.989 122.977 119.950 0.063 0.000 2.471 226 F HA 0.278 4.818 4.527 0.020 0.000 0.365 226 F C 1.314 177.146 175.800 0.053 0.000 1.095 226 F CA -0.089 57.951 58.000 0.066 0.000 1.174 226 F CB 0.558 39.610 39.000 0.087 0.000 1.105 226 F HN -0.030 nan 8.300 nan 0.000 0.535 227 R N 1.927 122.546 120.500 0.198 0.000 2.711 227 R HA 0.311 4.661 4.340 0.018 0.000 0.284 227 R C -0.502 175.872 176.300 0.123 0.000 0.968 227 R CA -1.207 54.970 56.100 0.128 0.000 0.924 227 R CB 1.670 32.013 30.300 0.072 0.000 1.162 227 R HN 0.560 nan 8.270 nan 0.000 0.465 228 E N 1.313 121.565 120.200 0.088 0.000 2.502 228 E HA -0.098 4.263 4.350 0.018 0.000 0.261 228 E C -0.802 175.833 176.600 0.059 0.000 0.974 228 E CA 0.814 57.256 56.400 0.070 0.000 0.936 228 E CB 0.510 30.235 29.700 0.042 0.000 0.926 228 E HN 0.337 nan 8.360 nan 0.000 0.459 229 D N 1.037 121.470 120.400 0.055 0.000 2.615 229 D HA 0.356 5.007 4.640 0.018 0.000 0.267 229 D C -1.329 174.983 176.300 0.021 0.000 1.236 229 D CA -0.323 53.700 54.000 0.039 0.000 0.839 229 D CB 1.598 42.429 40.800 0.052 0.000 1.380 229 D HN 0.432 nan 8.370 nan 0.000 0.433 230 T N -1.608 112.950 114.554 0.007 0.000 2.910 230 T HA 0.684 5.044 4.350 0.018 0.000 0.287 230 T C 0.770 175.461 174.700 -0.015 0.000 1.050 230 T CA -0.898 61.193 62.100 -0.016 0.000 1.011 230 T CB 0.604 69.458 68.868 -0.022 0.000 1.195 230 T HN 0.464 nan 8.240 nan 0.000 0.540 231 I N 0.046 120.592 120.570 -0.039 0.000 2.882 231 I HA 0.502 4.682 4.170 0.018 0.000 0.286 231 I C 0.738 176.854 176.117 -0.002 0.000 1.139 231 I CA -0.865 60.422 61.300 -0.022 0.000 1.379 231 I CB 0.465 38.437 38.000 -0.048 0.000 1.410 231 I HN 0.879 nan 8.210 nan 0.000 0.594 232 T N 0.190 114.751 114.554 0.011 0.000 2.847 232 T HA 0.288 4.649 4.350 0.018 0.000 0.279 232 T C 0.720 175.432 174.700 0.019 0.000 0.984 232 T CA -0.455 61.652 62.100 0.010 0.000 0.988 232 T CB 1.399 70.270 68.868 0.005 0.000 1.040 232 T HN 0.762 nan 8.240 nan 0.000 0.528 233 E N 0.582 120.790 120.200 0.013 0.000 2.153 233 E HA -0.113 4.247 4.350 0.018 0.000 0.194 233 E C 2.651 179.262 176.600 0.018 0.000 0.988 233 E CA 1.396 57.807 56.400 0.017 0.000 0.811 233 E CB -0.310 29.396 29.700 0.010 0.000 0.746 233 E HN 0.804 nan 8.360 nan 0.000 0.466 234 K N 1.503 121.910 120.400 0.011 0.000 2.025 234 K HA -0.198 4.133 4.320 0.018 0.000 0.207 234 K C 1.745 178.355 176.600 0.018 0.000 1.049 234 K CA 1.652 57.943 56.287 0.007 0.000 0.933 234 K CB -0.814 31.685 32.500 -0.003 0.000 0.714 234 K HN 0.158 nan 8.250 nan 0.000 0.438 235 E N -0.157 120.061 120.200 0.030 0.000 2.051 235 E HA -0.213 4.148 4.350 0.018 0.000 0.192 235 E C 2.315 178.969 176.600 0.090 0.000 0.991 235 E CA 1.350 57.783 56.400 0.055 0.000 0.799 235 E CB -0.051 29.686 29.700 0.062 0.000 0.748 235 E HN 0.705 nan 8.360 nan 0.000 0.449 236 E N 0.888 121.151 120.200 0.105 0.000 2.058 236 E HA -0.194 4.167 4.350 0.018 0.000 0.194 236 E C 2.009 178.643 176.600 0.057 0.000 0.997 236 E CA 2.026 58.516 56.400 0.150 0.000 0.801 236 E CB -0.161 29.613 29.700 0.125 0.000 0.746 236 E HN 0.198 nan 8.360 nan 0.000 0.450 237 S N -0.121 115.597 115.700 0.030 0.000 2.406 237 S HA -0.114 4.367 4.470 0.018 0.000 0.228 237 S C 1.993 176.587 174.600 -0.010 0.000 1.020 237 S CA 0.894 59.097 58.200 0.006 0.000 0.965 237 S CB -0.493 62.711 63.200 0.006 0.000 0.798 237 S HN 0.315 nan 8.310 nan 0.000 0.488 238 L N 2.250 123.468 121.223 -0.008 0.000 2.056 238 L HA 0.205 4.556 4.340 0.018 0.000 0.207 238 L C 2.650 179.492 176.870 -0.046 0.000 1.078 238 L CA 1.645 56.471 54.840 -0.023 0.000 0.749 238 L CB -1.298 40.748 42.059 -0.021 0.000 0.901 238 L HN 0.344 nan 8.230 nan 0.000 0.433 239 A N -0.568 122.209 122.820 -0.071 0.000 1.902 239 A HA -0.173 4.157 4.320 0.018 0.000 0.217 239 A C 2.301 179.770 177.584 -0.192 0.000 1.181 239 A CA 1.405 53.324 52.037 -0.198 0.000 0.623 239 A CB -0.490 18.273 19.000 -0.395 0.000 0.818 239 A HN 0.416 nan 8.150 nan 0.000 0.443 240 R N -0.289 120.129 120.500 -0.136 0.000 2.115 240 R HA -0.098 4.252 4.340 0.018 0.000 0.230 240 R C 2.040 178.354 176.300 0.024 0.000 1.111 240 R CA 1.406 57.470 56.100 -0.060 0.000 0.976 240 R CB -0.720 29.555 30.300 -0.041 0.000 0.870 240 R HN 0.848 nan 8.270 nan 0.000 0.445 241 E N 0.764 120.962 120.200 -0.003 0.000 2.072 241 E HA -0.109 4.251 4.350 0.018 0.000 0.191 241 E C 2.034 178.631 176.600 -0.005 0.000 0.985 241 E CA 0.723 57.122 56.400 -0.003 0.000 0.801 241 E CB 0.034 29.724 29.700 -0.016 0.000 0.750 241 E HN 0.213 nan 8.360 nan 0.000 0.452 242 L N 0.147 121.370 121.223 0.000 0.000 2.093 242 L HA -0.138 4.213 4.340 0.018 0.000 0.208 242 L C 2.438 179.366 176.870 0.096 0.000 1.085 242 L CA 0.862 55.717 54.840 0.024 0.000 0.755 242 L CB -0.409 41.686 42.059 0.060 0.000 0.904 242 L HN 0.227 nan 8.230 nan 0.000 0.435 243 F N 1.326 121.248 119.950 -0.045 0.000 2.075 243 F HA -0.248 4.301 4.527 0.036 0.000 0.297 243 F C 2.231 178.012 175.800 -0.030 0.000 1.113 243 F CA 1.824 59.806 58.000 -0.030 0.000 1.218 243 F CB -0.245 38.682 39.000 -0.122 0.000 0.984 243 F HN 0.095 nan 8.300 nan 0.000 0.472 244 D N 0.387 120.786 120.400 -0.002 0.000 2.104 244 D HA -0.182 4.469 4.640 0.018 0.000 0.194 244 D C 2.151 178.356 176.300 -0.159 0.000 0.994 244 D CA 1.667 55.612 54.000 -0.091 0.000 0.830 244 D CB -0.316 40.491 40.800 0.011 0.000 0.959 244 D HN 0.364 nan 8.370 nan 0.000 0.452 245 K N -0.393 119.931 120.400 -0.126 0.000 2.262 245 K HA 0.039 4.370 4.320 0.018 0.000 0.200 245 K C 1.877 178.365 176.600 -0.187 0.000 1.049 245 K CA 0.522 56.732 56.287 -0.128 0.000 0.979 245 K CB 0.673 33.116 32.500 -0.095 0.000 0.773 245 K HN -0.027 nan 8.250 nan 0.000 0.474 246 K N -1.000 119.234 120.400 -0.277 0.000 2.642 246 K HA 0.085 4.415 4.320 0.018 0.000 0.214 246 K C 1.400 177.670 176.600 -0.550 0.000 1.451 246 K CA -0.085 55.921 56.287 -0.469 0.000 0.917 246 K CB 0.011 32.047 32.500 -0.773 0.000 1.779 246 K HN -0.137 nan 8.250 nan 0.000 0.447 247 Y N 1.844 121.834 120.300 -0.518 0.000 2.403 247 Y HA -0.137 4.427 4.550 0.023 0.000 0.291 247 Y C 2.256 177.998 175.900 -0.263 0.000 1.143 247 Y CA 1.602 59.505 58.100 -0.328 0.000 1.257 247 Y CB 0.135 38.525 38.460 -0.117 0.000 0.984 247 Y HN 0.234 nan 8.280 nan 0.000 0.550 248 S N -1.337 114.054 115.700 -0.516 0.000 2.558 248 S HA 0.010 4.490 4.470 0.018 0.000 0.217 248 S C 0.896 175.356 174.600 -0.235 0.000 0.975 248 S CA 0.129 57.953 58.200 -0.626 0.000 0.912 248 S CB -0.917 61.594 63.200 -1.148 0.000 0.776 248 S HN 0.305 nan 8.310 nan 0.000 0.526 249 T N -0.577 113.901 114.554 -0.126 0.000 2.907 249 T HA 0.472 4.833 4.350 0.018 0.000 0.284 249 T C 0.577 175.292 174.700 0.026 0.000 1.004 249 T CA -0.700 61.372 62.100 -0.047 0.000 1.063 249 T CB 1.344 70.188 68.868 -0.040 0.000 0.992 249 T HN -0.118 nan 8.240 nan 0.000 0.483 250 E N 1.412 121.614 120.200 0.003 0.000 2.204 250 E HA -0.060 4.301 4.350 0.018 0.000 0.194 250 E C 1.801 178.397 176.600 -0.006 0.000 0.989 250 E CA 0.950 57.349 56.400 -0.000 0.000 0.824 250 E CB -0.105 29.588 29.700 -0.011 0.000 0.756 250 E HN 0.819 nan 8.360 nan 0.000 0.477 251 E N 0.470 120.675 120.200 0.010 0.000 2.031 251 E HA -0.153 4.208 4.350 0.018 0.000 0.193 251 E C 1.747 178.361 176.600 0.023 0.000 0.994 251 E CA 0.994 57.398 56.400 0.007 0.000 0.800 251 E CB -0.450 29.261 29.700 0.018 0.000 0.752 251 E HN 0.379 nan 8.360 nan 0.000 0.447 252 W N 1.736 122.956 121.300 -0.132 0.000 2.329 252 W HA -0.298 4.371 4.660 0.015 0.000 0.324 252 W C 1.451 177.880 176.519 -0.150 0.000 1.222 252 W CA 2.064 59.307 57.345 -0.169 0.000 1.270 252 W CB -0.463 28.861 29.460 -0.226 0.000 1.167 252 W HN 0.085 nan 8.180 nan 0.000 0.467 253 N N -0.363 118.242 118.700 -0.157 0.000 2.171 253 N HA -0.166 4.585 4.740 0.018 0.000 0.184 253 N C 1.776 177.134 175.510 -0.253 0.000 1.021 253 N CA 1.900 54.792 53.050 -0.265 0.000 0.854 253 N CB -0.513 37.959 38.487 -0.025 0.000 0.994 253 N HN -0.032 nan 8.380 nan 0.000 0.426 254 M N -0.557 118.948 119.600 -0.157 0.000 2.509 254 M HA 0.237 4.728 4.480 0.018 0.000 0.250 254 M C 0.798 177.004 176.300 -0.156 0.000 1.132 254 M CA 0.376 55.596 55.300 -0.133 0.000 1.080 254 M CB -0.538 32.016 32.600 -0.075 0.000 1.408 254 M HN 0.290 nan 8.290 nan 0.000 0.484 255 G N 1.995 110.678 108.800 -0.195 0.000 2.198 255 G HA2 -0.224 3.747 3.960 0.018 0.000 0.257 255 G HA3 -0.224 3.747 3.960 0.018 0.000 0.257 255 G C -0.017 174.817 174.900 -0.110 0.000 1.042 255 G CA -0.125 44.864 45.100 -0.185 0.000 0.791 255 G HN 0.422 nan 8.290 nan 0.000 0.502 256 L N -0.669 120.508 121.223 -0.078 0.000 2.397 256 L HA 0.680 5.030 4.340 0.018 0.000 0.271 256 L C 1.478 178.325 176.870 -0.039 0.000 1.148 256 L CA -0.217 54.593 54.840 -0.051 0.000 0.825 256 L CB 0.446 42.482 42.059 -0.038 0.000 1.117 256 L HN 0.349 nan 8.230 nan 0.000 0.456 257 L N 0.000 121.204 121.223 -0.032 0.000 2.949 257 L HA 0.000 4.351 4.340 0.018 0.000 0.249 257 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 257 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502