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 3e47_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.946 174.900 0.077 0.000 0.946 4 G CA 0.000 45.124 45.100 0.041 0.000 0.502 5 S N -0.566 115.189 115.700 0.091 0.000 2.425 5 S HA 0.024 4.494 4.470 0.000 0.000 0.225 5 S C 2.151 176.803 174.600 0.086 0.000 1.024 5 S CA 0.727 59.026 58.200 0.165 0.000 0.951 5 S CB -0.148 63.128 63.200 0.127 0.000 0.796 5 S HN 0.538 nan 8.310 nan 0.000 0.498 6 R N 1.775 122.283 120.500 0.013 0.000 2.198 6 R HA -0.225 4.116 4.340 0.000 0.000 0.258 6 R C 2.357 178.601 176.300 -0.093 0.000 1.173 6 R CA 1.469 57.554 56.100 -0.025 0.000 0.991 6 R CB -0.301 29.980 30.300 -0.032 0.000 0.879 6 R HN 0.345 nan 8.270 nan 0.000 0.460 7 R N -0.383 119.989 120.500 -0.215 0.000 2.094 7 R HA -0.202 4.138 4.340 0.000 0.000 0.239 7 R C 1.492 177.510 176.300 -0.469 0.000 1.137 7 R CA 2.267 58.098 56.100 -0.449 0.000 0.943 7 R CB -0.360 29.452 30.300 -0.812 0.000 0.850 7 R HN 0.353 nan 8.270 nan 0.000 0.433 8 Y N 0.029 120.323 120.300 -0.010 0.000 2.502 8 Y HA 0.114 4.664 4.550 0.000 0.000 0.295 8 Y C 0.121 176.013 175.900 -0.013 0.000 1.193 8 Y CA -0.509 57.584 58.100 -0.011 0.000 1.295 8 Y CB -0.160 38.294 38.460 -0.011 0.000 1.059 8 Y HN 0.022 nan 8.280 nan 0.000 0.514 9 D N 0.127 120.565 120.400 0.064 0.000 2.339 9 D HA 0.049 4.689 4.640 0.000 0.000 0.256 9 D C 0.741 177.050 176.300 0.016 0.000 1.214 9 D CA 0.197 54.222 54.000 0.042 0.000 0.877 9 D CB 1.224 42.036 40.800 0.021 0.000 1.111 9 D HN 0.096 nan 8.370 nan 0.000 0.478 10 S N 3.364 119.076 115.700 0.020 0.000 2.522 10 S HA -0.027 4.443 4.470 0.000 0.000 0.227 10 S C 0.431 175.028 174.600 -0.005 0.000 0.986 10 S CA -0.177 58.026 58.200 0.004 0.000 0.929 10 S CB -0.199 63.009 63.200 0.013 0.000 0.769 10 S HN 0.664 nan 8.310 nan 0.000 0.529 11 R N 1.293 121.795 120.500 0.002 0.000 3.079 11 R HA -0.129 4.211 4.340 0.000 0.000 0.254 11 R C 0.889 177.195 176.300 0.009 0.000 0.900 11 R CA 0.707 56.809 56.100 0.004 0.000 0.641 11 R CB -2.683 27.621 30.300 0.007 0.000 1.307 11 R HN 0.642 nan 8.270 nan 0.000 0.477 12 T N -3.574 110.983 114.554 0.005 0.000 2.977 12 T HA -0.133 4.217 4.350 0.000 0.000 0.271 12 T C 1.124 175.821 174.700 -0.006 0.000 1.105 12 T CA 1.272 63.378 62.100 0.011 0.000 1.116 12 T CB -0.115 68.757 68.868 0.006 0.000 0.878 12 T HN 0.624 nan 8.240 nan 0.000 0.509 13 T N -2.259 112.277 114.554 -0.031 0.000 2.940 13 T HA 0.632 4.982 4.350 0.000 0.000 0.288 13 T C -0.353 174.272 174.700 -0.125 0.000 1.045 13 T CA -0.754 61.293 62.100 -0.089 0.000 1.018 13 T CB 2.115 70.919 68.868 -0.107 0.000 1.151 13 T HN 0.275 nan 8.240 nan 0.000 0.529 14 Y N -1.227 118.973 120.300 -0.167 0.000 2.927 14 Y HA 0.107 4.657 4.550 0.000 0.000 0.464 14 Y C -1.045 174.764 175.900 -0.151 0.000 1.224 14 Y CA -0.415 57.617 58.100 -0.113 0.000 2.408 14 Y CB -1.062 37.362 38.460 -0.060 0.000 1.264 14 Y HN 0.844 nan 8.280 nan 0.000 0.636 15 F N 0.222 120.177 119.950 0.008 0.000 2.619 15 F HA 0.559 5.086 4.527 0.000 0.000 0.308 15 F C -0.200 175.502 175.800 -0.163 0.000 1.097 15 F CA -0.697 57.242 58.000 -0.101 0.000 0.953 15 F CB 1.918 40.877 39.000 -0.068 0.000 1.287 15 F HN 0.290 nan 8.300 nan 0.000 0.446 16 S N 1.573 117.154 115.700 -0.199 0.000 2.632 16 S HA 0.440 4.910 4.470 0.000 0.000 0.271 16 S C -2.240 172.315 174.600 -0.075 0.000 1.260 16 S CA -1.150 56.824 58.200 -0.377 0.000 1.010 16 S CB 1.605 64.359 63.200 -0.742 0.000 0.965 16 S HN 0.384 nan 8.310 nan 0.000 0.534 17 P HA -0.076 nan 4.420 nan 0.000 0.220 17 P C 0.431 177.700 177.300 -0.051 0.000 1.144 17 P CA 1.126 64.225 63.100 -0.001 0.000 0.800 17 P CB -0.031 31.688 31.700 0.033 0.000 0.772 18 E N -2.020 118.136 120.200 -0.073 0.000 2.489 18 E HA 0.206 4.556 4.350 0.000 0.000 0.193 18 E C 1.659 178.183 176.600 -0.128 0.000 1.057 18 E CA 0.673 57.022 56.400 -0.085 0.000 0.866 18 E CB -0.700 28.961 29.700 -0.065 0.000 0.916 18 E HN 0.144 nan 8.360 nan 0.000 0.500 19 G N 0.547 109.248 108.800 -0.166 0.000 2.304 19 G HA2 -0.382 3.578 3.960 0.000 0.000 0.252 19 G HA3 -0.382 3.578 3.960 0.000 0.000 0.252 19 G C 0.813 175.671 174.900 -0.069 0.000 1.014 19 G CA 0.173 45.103 45.100 -0.283 0.000 0.619 19 G HN 0.618 nan 8.290 nan 0.000 0.525 20 A N -0.168 122.656 122.820 0.007 0.000 2.422 20 A HA 0.566 4.886 4.320 0.000 0.000 0.278 20 A C 1.597 179.188 177.584 0.013 0.000 1.181 20 A CA 1.052 53.096 52.037 0.012 0.000 0.866 20 A CB -0.098 18.913 19.000 0.018 0.000 1.113 20 A HN 1.202 nan 8.150 nan 0.000 0.523 21 V N -1.381 118.498 119.914 -0.059 0.000 4.690 21 V HA 0.020 4.140 4.120 0.000 0.000 0.267 21 V C 1.657 177.837 176.094 0.143 0.000 1.088 21 V CA 0.758 63.042 62.300 -0.027 0.000 0.686 21 V CB -1.122 30.613 31.823 -0.146 0.000 1.152 21 V HN 0.890 nan 8.190 nan 0.000 0.353 22 Y N 0.018 120.175 120.300 -0.237 0.000 1.987 22 Y HA -0.391 4.159 4.550 0.000 0.000 0.222 22 Y C 2.711 178.181 175.900 -0.718 0.000 1.222 22 Y CA 2.513 60.294 58.100 -0.530 0.000 1.007 22 Y CB -1.057 37.204 38.460 -0.332 0.000 0.811 22 Y HN 0.413 nan 8.280 nan 0.000 0.530 23 Q N -0.274 119.445 119.800 -0.135 0.000 2.152 23 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 23 Q C 2.499 178.473 176.000 -0.043 0.000 0.985 23 Q CA 1.792 57.568 55.803 -0.045 0.000 0.863 23 Q CB -0.890 27.867 28.738 0.032 0.000 0.904 23 Q HN 0.490 nan 8.270 nan 0.000 0.422 24 V N 1.632 121.505 119.914 -0.070 0.000 2.295 24 V HA -0.228 3.892 4.120 0.000 0.000 0.246 24 V C 2.291 178.367 176.094 -0.031 0.000 1.049 24 V CA 1.777 64.059 62.300 -0.029 0.000 1.024 24 V CB -0.514 31.291 31.823 -0.031 0.000 0.648 24 V HN 0.306 nan 8.190 nan 0.000 0.447 25 E N -0.223 119.914 120.200 -0.105 0.000 2.058 25 E HA -0.229 4.121 4.350 0.000 0.000 0.194 25 E C 2.195 178.846 176.600 0.085 0.000 0.997 25 E CA 1.680 58.045 56.400 -0.058 0.000 0.801 25 E CB -0.538 29.078 29.700 -0.139 0.000 0.746 25 E HN 0.691 nan 8.360 nan 0.000 0.450 26 Y N 0.695 121.031 120.300 0.059 0.000 2.242 26 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 26 Y C 2.491 178.411 175.900 0.032 0.000 1.137 26 Y CA 0.313 58.443 58.100 0.051 0.000 1.181 26 Y CB -1.292 37.205 38.460 0.061 0.000 0.989 26 Y HN 0.024 nan 8.280 nan 0.000 0.527 27 A N 0.233 123.156 122.820 0.171 0.000 1.877 27 A HA -0.133 4.187 4.320 0.000 0.000 0.216 27 A C 2.372 179.991 177.584 0.057 0.000 1.186 27 A CA 1.361 53.456 52.037 0.096 0.000 0.620 27 A CB -1.156 17.884 19.000 0.067 0.000 0.822 27 A HN 0.436 nan 8.150 nan 0.000 0.443 28 L N -0.708 120.543 121.223 0.047 0.000 2.081 28 L HA -0.248 4.092 4.340 0.000 0.000 0.212 28 L C 2.679 179.541 176.870 -0.015 0.000 1.080 28 L CA 1.867 56.714 54.840 0.011 0.000 0.754 28 L CB -0.381 41.686 42.059 0.014 0.000 0.893 28 L HN 0.556 nan 8.230 nan 0.000 0.433 29 E N -0.371 119.845 120.200 0.026 0.000 2.047 29 E HA -0.219 4.131 4.350 0.000 0.000 0.191 29 E C 2.293 178.835 176.600 -0.098 0.000 0.987 29 E CA 1.661 58.045 56.400 -0.025 0.000 0.799 29 E CB -0.208 29.544 29.700 0.087 0.000 0.752 29 E HN 0.223 nan 8.360 nan 0.000 0.449 30 S N -0.566 115.151 115.700 0.027 0.000 2.370 30 S HA -0.118 4.352 4.470 0.000 0.000 0.226 30 S C 1.868 176.468 174.600 -0.000 0.000 1.033 30 S CA 1.342 59.589 58.200 0.078 0.000 1.011 30 S CB -0.376 62.870 63.200 0.077 0.000 0.852 30 S HN 0.358 nan 8.310 nan 0.000 0.457 31 I N 2.398 122.941 120.570 -0.045 0.000 2.264 31 I HA -0.124 4.046 4.170 0.000 0.000 0.248 31 I C 2.690 178.739 176.117 -0.115 0.000 1.111 31 I CA 1.696 62.954 61.300 -0.070 0.000 1.382 31 I CB -1.933 36.025 38.000 -0.071 0.000 1.060 31 I HN 0.527 nan 8.210 nan 0.000 0.418 32 S N 0.432 116.011 115.700 -0.202 0.000 2.440 32 S HA -0.198 4.272 4.470 0.000 0.000 0.238 32 S C 1.612 176.055 174.600 -0.261 0.000 1.010 32 S CA 1.040 59.085 58.200 -0.258 0.000 0.972 32 S CB -0.720 62.279 63.200 -0.335 0.000 0.774 32 S HN 0.507 nan 8.310 nan 0.000 0.501 33 H N 1.356 120.413 119.070 -0.021 0.000 2.526 33 H HA 0.589 5.145 4.556 0.000 0.000 0.274 33 H C 0.903 176.214 175.328 -0.028 0.000 0.999 33 H CA 0.318 56.352 56.048 -0.022 0.000 1.157 33 H CB -0.540 29.211 29.762 -0.018 0.000 1.407 33 H HN 0.588 nan 8.280 nan 0.000 0.568 34 A N 0.633 123.470 122.820 0.029 0.000 2.279 34 A HA 0.536 4.856 4.320 0.000 0.000 0.303 34 A C 0.975 178.548 177.584 -0.017 0.000 1.108 34 A CA -0.066 51.972 52.037 0.001 0.000 0.830 34 A CB 0.286 19.267 19.000 -0.031 0.000 1.106 34 A HN 0.321 nan 8.150 nan 0.000 0.493 35 G N 0.907 109.694 108.800 -0.021 0.000 2.265 35 G HA2 0.384 4.344 3.960 0.000 0.000 0.240 35 G HA3 0.384 4.344 3.960 0.000 0.000 0.240 35 G C 0.268 175.140 174.900 -0.046 0.000 1.270 35 G CA 0.301 45.383 45.100 -0.029 0.000 0.901 35 G HN 0.763 nan 8.290 nan 0.000 0.507 36 T N 1.225 115.751 114.554 -0.046 0.000 2.901 36 T HA 0.479 4.829 4.350 0.000 0.000 0.301 36 T C 0.576 175.230 174.700 -0.076 0.000 1.012 36 T CA 0.610 62.672 62.100 -0.062 0.000 1.135 36 T CB 1.289 70.124 68.868 -0.055 0.000 0.936 36 T HN 0.917 nan 8.240 nan 0.000 0.539 37 A N 3.564 126.327 122.820 -0.096 0.000 2.365 37 A HA 0.811 5.131 4.320 0.000 0.000 0.318 37 A C -0.650 176.855 177.584 -0.131 0.000 1.091 37 A CA -0.802 51.166 52.037 -0.114 0.000 0.763 37 A CB 1.006 19.939 19.000 -0.112 0.000 1.248 37 A HN 0.805 nan 8.150 nan 0.000 0.442 38 I N 1.405 121.885 120.570 -0.150 0.000 2.545 38 I HA 0.579 4.749 4.170 0.000 0.000 0.292 38 I C 0.284 176.297 176.117 -0.174 0.000 1.040 38 I CA -0.534 60.673 61.300 -0.155 0.000 1.068 38 I CB 2.430 40.353 38.000 -0.128 0.000 1.251 38 I HN 0.784 nan 8.210 nan 0.000 0.424 39 G N 6.854 115.563 108.800 -0.153 0.000 2.626 39 G HA2 0.740 4.700 3.960 0.000 0.000 0.304 39 G HA3 0.740 4.700 3.960 0.000 0.000 0.304 39 G C -1.091 173.739 174.900 -0.116 0.000 1.385 39 G CA -0.279 44.745 45.100 -0.126 0.000 0.957 39 G HN 0.439 nan 8.290 nan 0.000 0.504 40 I N 2.968 123.480 120.570 -0.097 0.000 2.466 40 I HA 0.382 4.552 4.170 0.000 0.000 0.289 40 I C -0.214 175.889 176.117 -0.023 0.000 1.026 40 I CA -0.751 60.502 61.300 -0.079 0.000 1.078 40 I CB 2.412 40.397 38.000 -0.026 0.000 1.249 40 I HN 0.262 nan 8.210 nan 0.000 0.429 41 M N 6.316 125.915 119.600 -0.001 0.000 2.149 41 M HA 0.642 5.122 4.480 0.000 0.000 0.342 41 M C -0.597 175.781 176.300 0.130 0.000 1.068 41 M CA -0.158 55.167 55.300 0.043 0.000 0.991 41 M CB 1.410 34.044 32.600 0.057 0.000 1.596 41 M HN 0.783 nan 8.290 nan 0.000 0.439 42 A N 3.264 126.106 122.820 0.036 0.000 2.378 42 A HA 0.592 4.912 4.320 0.000 0.000 0.293 42 A C 0.957 178.549 177.584 0.014 0.000 1.250 42 A CA 0.182 52.246 52.037 0.046 0.000 0.915 42 A CB 0.209 19.209 19.000 -0.000 0.000 1.402 42 A HN 0.932 nan 8.150 nan 0.000 0.502 43 S N -0.534 115.181 115.700 0.026 0.000 2.425 43 S HA -0.075 4.395 4.470 0.000 0.000 0.225 43 S C 0.588 175.242 174.600 0.090 0.000 1.024 43 S CA 1.233 59.478 58.200 0.074 0.000 0.951 43 S CB -0.252 62.986 63.200 0.063 0.000 0.796 43 S HN 0.751 nan 8.310 nan 0.000 0.498 44 D N 0.452 120.847 120.400 -0.008 0.000 2.462 44 D HA 0.475 5.115 4.640 0.000 0.000 0.221 44 D C 0.701 176.830 176.300 -0.285 0.000 1.173 44 D CA 0.176 54.180 54.000 0.008 0.000 0.831 44 D CB 0.259 41.086 40.800 0.044 0.000 1.001 44 D HN 0.562 nan 8.370 nan 0.000 0.499 45 G N -0.387 107.961 108.800 -0.753 0.000 2.315 45 G HA2 0.415 4.375 3.960 0.000 0.000 0.294 45 G HA3 0.415 4.375 3.960 0.000 0.000 0.294 45 G C -1.965 172.578 174.900 -0.595 0.000 1.300 45 G CA -0.976 43.564 45.100 -0.933 0.000 0.843 45 G HN 0.093 nan 8.290 nan 0.000 0.527 46 I N -0.376 120.011 120.570 -0.305 0.000 2.647 46 I HA 0.602 4.772 4.170 0.000 0.000 0.295 46 I C -0.629 175.450 176.117 -0.064 0.000 1.078 46 I CA -1.244 59.987 61.300 -0.114 0.000 1.048 46 I CB 2.464 40.464 38.000 -0.001 0.000 1.239 46 I HN 0.303 nan 8.210 nan 0.000 0.421 47 V N 6.228 126.097 119.914 -0.076 0.000 2.487 47 V HA 0.491 4.611 4.120 0.000 0.000 0.298 47 V C -0.397 175.543 176.094 -0.257 0.000 1.028 47 V CA -0.500 61.713 62.300 -0.146 0.000 0.860 47 V CB 2.116 33.891 31.823 -0.081 0.000 0.991 47 V HN 0.448 nan 8.190 nan 0.000 0.427 48 L N 4.315 125.297 121.223 -0.402 0.000 2.333 48 L HA 0.919 5.259 4.340 0.000 0.000 0.280 48 L C -0.028 176.385 176.870 -0.761 0.000 1.004 48 L CA -0.436 54.153 54.840 -0.420 0.000 0.820 48 L CB 1.876 43.774 42.059 -0.268 0.000 1.247 48 L HN 0.768 nan 8.230 nan 0.000 0.416 49 A N 3.111 125.551 122.820 -0.633 0.000 2.422 49 A HA 0.967 5.287 4.320 0.000 0.000 0.302 49 A C -1.156 176.253 177.584 -0.290 0.000 1.041 49 A CA -0.361 51.267 52.037 -0.682 0.000 0.708 49 A CB 1.970 20.556 19.000 -0.689 0.000 1.257 49 A HN 0.764 nan 8.150 nan 0.000 0.414 50 A N 1.135 123.846 122.820 -0.181 0.000 2.549 50 A HA 0.728 5.048 4.320 0.000 0.000 0.297 50 A C -0.883 176.671 177.584 -0.051 0.000 1.061 50 A CA -0.415 51.558 52.037 -0.107 0.000 0.690 50 A CB 1.194 20.125 19.000 -0.116 0.000 1.287 50 A HN 0.842 nan 8.150 nan 0.000 0.402 51 E N 1.389 121.564 120.200 -0.041 0.000 2.115 51 E HA 0.299 4.649 4.350 0.000 0.000 0.282 51 E C -0.398 176.183 176.600 -0.033 0.000 0.987 51 E CA -0.551 55.834 56.400 -0.025 0.000 0.797 51 E CB 0.532 30.220 29.700 -0.020 0.000 1.086 51 E HN 0.538 nan 8.360 nan 0.000 0.397 52 R N 3.823 124.302 120.500 -0.034 0.000 2.404 52 R HA 0.014 4.354 4.340 0.000 0.000 0.315 52 R C 0.220 176.501 176.300 -0.031 0.000 1.032 52 R CA 0.211 56.289 56.100 -0.037 0.000 0.992 52 R CB 0.411 30.685 30.300 -0.045 0.000 0.959 52 R HN 0.317 nan 8.270 nan 0.000 0.428 53 K N 3.550 123.935 120.400 -0.025 0.000 2.339 53 K HA 0.061 4.381 4.320 0.000 0.000 0.286 53 K C -0.525 176.063 176.600 -0.019 0.000 1.050 53 K CA -0.204 56.072 56.287 -0.018 0.000 0.956 53 K CB 0.554 33.048 32.500 -0.011 0.000 0.990 53 K HN 0.331 nan 8.250 nan 0.000 0.475 54 V N 2.259 122.161 119.914 -0.020 0.000 3.673 54 V HA -0.293 3.827 4.120 0.000 0.000 0.521 54 V C 0.035 176.113 176.094 -0.026 0.000 0.682 54 V CA 1.261 63.548 62.300 -0.022 0.000 2.075 54 V CB -1.516 30.297 31.823 -0.017 0.000 2.486 54 V HN 1.147 nan 8.190 nan 0.000 0.514 55 T N 1.255 115.791 114.554 -0.030 0.000 2.654 55 T HA 0.910 5.260 4.350 0.000 0.000 0.289 55 T C -0.440 174.241 174.700 -0.031 0.000 1.062 55 T CA -0.077 62.002 62.100 -0.036 0.000 1.041 55 T CB 2.286 71.121 68.868 -0.054 0.000 1.417 55 T HN 1.814 nan 8.240 nan 0.000 0.510 56 S N -1.915 113.765 115.700 -0.033 0.000 2.656 56 S HA 0.532 5.002 4.470 0.000 0.000 0.273 56 S C 0.663 175.246 174.600 -0.029 0.000 1.168 56 S CA -0.090 58.095 58.200 -0.026 0.000 0.817 56 S CB 1.224 64.413 63.200 -0.018 0.000 1.146 56 S HN 0.804 nan 8.310 nan 0.000 0.475 57 T N 2.155 116.698 114.554 -0.019 0.000 2.985 57 T HA 0.071 4.421 4.350 0.000 0.000 0.266 57 T C 1.233 175.927 174.700 -0.010 0.000 1.076 57 T CA 0.894 62.985 62.100 -0.015 0.000 1.135 57 T CB -0.202 68.663 68.868 -0.006 0.000 0.890 57 T HN 0.331 nan 8.240 nan 0.000 0.480 58 L N 0.454 121.671 121.223 -0.009 0.000 2.558 58 L HA 0.359 4.699 4.340 0.000 0.000 0.225 58 L C 0.481 177.347 176.870 -0.006 0.000 1.128 58 L CA 0.123 54.960 54.840 -0.004 0.000 0.868 58 L CB -0.926 41.132 42.059 -0.002 0.000 1.006 58 L HN 0.242 nan 8.230 nan 0.000 0.454 59 L N 1.071 122.286 121.223 -0.014 0.000 2.477 59 L HA 0.068 4.408 4.340 0.000 0.000 0.272 59 L C 0.544 177.407 176.870 -0.013 0.000 1.157 59 L CA 0.106 54.937 54.840 -0.015 0.000 0.889 59 L CB 0.119 42.164 42.059 -0.025 0.000 1.158 59 L HN 0.071 nan 8.230 nan 0.000 0.473 60 E N 3.560 123.758 120.200 -0.004 0.000 2.159 60 E HA -0.008 4.342 4.350 0.000 0.000 0.272 60 E C 0.497 177.097 176.600 -0.000 0.000 1.138 60 E CA 0.631 57.033 56.400 0.003 0.000 0.915 60 E CB 0.639 30.345 29.700 0.009 0.000 1.028 60 E HN 0.714 nan 8.360 nan 0.000 0.423 61 Q N 3.109 122.908 119.800 -0.001 0.000 2.250 61 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 61 Q C -0.009 176.001 176.000 0.017 0.000 0.941 61 Q CA 0.694 56.493 55.803 -0.006 0.000 0.872 61 Q CB 0.350 29.069 28.738 -0.031 0.000 0.965 61 Q HN 0.596 nan 8.270 nan 0.000 0.480 62 D N 1.127 121.547 120.400 0.033 0.000 2.404 62 D HA -0.023 4.617 4.640 0.000 0.000 0.256 62 D C -0.018 176.300 176.300 0.029 0.000 1.189 62 D CA 0.438 54.463 54.000 0.042 0.000 0.965 62 D CB -0.290 40.537 40.800 0.045 0.000 0.901 62 D HN 0.067 nan 8.370 nan 0.000 0.517 63 S N -0.901 114.802 115.700 0.005 0.000 3.535 63 S HA -0.196 4.274 4.470 0.000 0.000 0.851 63 S C -0.368 174.211 174.600 -0.035 0.000 1.248 63 S CA 0.588 58.783 58.200 -0.007 0.000 0.856 63 S CB -0.146 63.047 63.200 -0.012 0.000 0.517 63 S HN 0.295 nan 8.310 nan 0.000 0.312 64 T N 2.974 117.494 114.554 -0.058 0.000 3.842 64 T HA 0.448 4.798 4.350 0.000 0.000 0.336 64 T C 0.108 174.705 174.700 -0.172 0.000 0.900 64 T CA -0.028 61.971 62.100 -0.168 0.000 1.022 64 T CB 1.121 69.861 68.868 -0.213 0.000 1.068 64 T HN 0.777 nan 8.240 nan 0.000 0.464 65 E N 1.282 121.376 120.200 -0.176 0.000 2.676 65 E HA 0.324 4.674 4.350 0.000 0.000 0.225 65 E C 0.857 177.440 176.600 -0.027 0.000 0.944 65 E CA -0.460 55.925 56.400 -0.025 0.000 1.156 65 E CB 0.515 30.222 29.700 0.012 0.000 1.117 65 E HN 0.355 nan 8.360 nan 0.000 0.523 66 K N -0.100 120.175 120.400 -0.208 0.000 2.548 66 K HA 0.241 4.561 4.320 0.000 0.000 0.209 66 K C -0.502 175.996 176.600 -0.169 0.000 1.420 66 K CA -0.253 55.967 56.287 -0.112 0.000 0.985 66 K CB 1.121 33.566 32.500 -0.092 0.000 1.249 66 K HN -0.043 nan 8.250 nan 0.000 0.557 67 L N 1.882 122.885 121.223 -0.367 0.000 2.316 67 L HA 0.395 4.735 4.340 0.000 0.000 0.280 67 L C -1.223 175.394 176.870 -0.422 0.000 1.006 67 L CA -0.559 54.119 54.840 -0.271 0.000 0.836 67 L CB 0.548 42.486 42.059 -0.203 0.000 1.221 67 L HN -0.004 nan 8.230 nan 0.000 0.418 68 Y N 1.906 122.201 120.300 -0.008 0.000 2.446 68 Y HA 0.469 5.019 4.550 0.000 0.000 0.345 68 Y C 0.267 176.160 175.900 -0.011 0.000 0.984 68 Y CA -0.839 57.261 58.100 -0.001 0.000 1.058 68 Y CB 2.005 40.474 38.460 0.016 0.000 1.220 68 Y HN 0.356 nan 8.280 nan 0.000 0.455 69 K N 3.229 123.721 120.400 0.153 0.000 2.262 69 K HA 0.376 4.696 4.320 0.000 0.000 0.282 69 K C 0.008 176.654 176.600 0.078 0.000 1.066 69 K CA -0.076 56.260 56.287 0.082 0.000 0.901 69 K CB 0.435 32.966 32.500 0.053 0.000 1.089 69 K HN 0.826 nan 8.250 nan 0.000 0.476 70 L N 2.601 123.855 121.223 0.051 0.000 2.253 70 L HA 0.164 4.504 4.340 0.000 0.000 0.205 70 L C 1.150 178.037 176.870 0.029 0.000 1.078 70 L CA 0.401 55.256 54.840 0.026 0.000 0.805 70 L CB -0.063 41.998 42.059 0.004 0.000 0.963 70 L HN 0.716 nan 8.230 nan 0.000 0.459 71 N N -1.544 117.179 118.700 0.037 0.000 3.387 71 N HA 0.110 4.850 4.740 0.000 0.000 0.322 71 N C -0.566 174.971 175.510 0.045 0.000 1.588 71 N CA -0.620 52.454 53.050 0.040 0.000 0.778 71 N CB 1.725 40.236 38.487 0.039 0.000 1.883 71 N HN -0.160 nan 8.380 nan 0.000 0.628 72 D N -0.127 120.304 120.400 0.052 0.000 2.350 72 D HA 0.100 4.740 4.640 0.000 0.000 0.213 72 D C 0.128 176.468 176.300 0.067 0.000 1.031 72 D CA 0.798 54.830 54.000 0.052 0.000 0.861 72 D CB 0.573 41.410 40.800 0.062 0.000 0.926 72 D HN 0.353 nan 8.370 nan 0.000 0.520 73 K N -0.196 120.254 120.400 0.083 0.000 2.477 73 K HA 0.278 4.598 4.320 0.000 0.000 0.208 73 K C 0.177 176.854 176.600 0.128 0.000 1.117 73 K CA 0.041 56.402 56.287 0.124 0.000 1.039 73 K CB 2.042 34.635 32.500 0.155 0.000 0.937 73 K HN -0.054 nan 8.250 nan 0.000 0.570 74 I N 1.098 121.723 120.570 0.093 0.000 2.498 74 I HA 0.416 4.586 4.170 0.000 0.000 0.290 74 I C -1.044 175.120 176.117 0.079 0.000 1.032 74 I CA -0.821 60.538 61.300 0.099 0.000 1.073 74 I CB 2.173 40.220 38.000 0.078 0.000 1.251 74 I HN -0.078 nan 8.210 nan 0.000 0.426 75 A N 5.365 128.236 122.820 0.085 0.000 2.515 75 A HA 0.947 5.267 4.320 0.000 0.000 0.296 75 A C -1.057 176.553 177.584 0.042 0.000 1.094 75 A CA -0.657 51.413 52.037 0.055 0.000 0.718 75 A CB 1.984 21.003 19.000 0.031 0.000 1.307 75 A HN 0.659 nan 8.150 nan 0.000 0.408 76 V N -2.052 117.876 119.914 0.023 0.000 2.962 76 V HA 0.973 5.093 4.120 0.000 0.000 0.313 76 V C -0.054 176.071 176.094 0.051 0.000 1.099 76 V CA -0.464 61.821 62.300 -0.026 0.000 0.971 76 V CB 1.390 33.100 31.823 -0.189 0.000 1.028 76 V HN 2.000 nan 8.190 nan 0.000 0.430 77 A N 2.612 125.447 122.820 0.025 0.000 2.303 77 A HA 0.856 5.176 4.320 0.000 0.000 0.320 77 A C -0.504 177.102 177.584 0.036 0.000 1.192 77 A CA -0.660 51.380 52.037 0.004 0.000 0.821 77 A CB 1.341 20.298 19.000 -0.070 0.000 1.188 77 A HN 1.273 nan 8.150 nan 0.000 0.492 78 V N 1.210 121.144 119.914 0.033 0.000 2.532 78 V HA 0.754 4.874 4.120 0.000 0.000 0.295 78 V C 0.440 176.454 176.094 -0.133 0.000 1.041 78 V CA -0.065 62.181 62.300 -0.090 0.000 0.926 78 V CB 1.475 33.313 31.823 0.025 0.000 0.992 78 V HN 1.248 nan 8.190 nan 0.000 0.457 79 A N 2.935 125.621 122.820 -0.223 0.000 2.414 79 A HA 0.938 5.258 4.320 0.000 0.000 0.286 79 A C 0.133 177.614 177.584 -0.171 0.000 1.073 79 A CA 0.226 52.169 52.037 -0.157 0.000 0.727 79 A CB 1.232 20.147 19.000 -0.140 0.000 1.215 79 A HN 1.942 nan 8.150 nan 0.000 0.430 80 G N 0.613 109.347 108.800 -0.110 0.000 2.297 80 G HA2 0.217 4.177 3.960 0.000 0.000 0.209 80 G HA3 0.217 4.177 3.960 0.000 0.000 0.209 80 G C -0.977 173.886 174.900 -0.062 0.000 1.267 80 G CA -0.850 44.198 45.100 -0.086 0.000 1.127 80 G HN 1.047 nan 8.290 nan 0.000 0.498 81 L N 2.398 123.593 121.223 -0.048 0.000 2.638 81 L HA 0.149 4.489 4.340 0.000 0.000 0.273 81 L C 2.329 179.183 176.870 -0.028 0.000 1.147 81 L CA 1.439 56.266 54.840 -0.022 0.000 0.941 81 L CB -0.512 41.545 42.059 -0.002 0.000 1.251 81 L HN 0.815 nan 8.230 nan 0.000 0.479 82 T N 3.002 117.553 114.554 -0.006 0.000 2.607 82 T HA -0.260 4.090 4.350 0.000 0.000 0.267 82 T C 1.895 176.593 174.700 -0.003 0.000 1.049 82 T CA 1.890 63.999 62.100 0.014 0.000 1.162 82 T CB 0.107 69.005 68.868 0.050 0.000 0.863 82 T HN 0.753 nan 8.240 nan 0.000 0.424 83 A N 1.919 124.745 122.820 0.010 0.000 1.917 83 A HA -0.209 4.111 4.320 0.000 0.000 0.219 83 A C 2.107 179.709 177.584 0.030 0.000 1.182 83 A CA 2.158 54.203 52.037 0.015 0.000 0.633 83 A CB -0.873 18.139 19.000 0.021 0.000 0.819 83 A HN 0.412 nan 8.150 nan 0.000 0.448 84 D N -0.151 120.280 120.400 0.053 0.000 2.144 84 D HA -0.020 4.620 4.640 0.000 0.000 0.199 84 D C 2.231 178.579 176.300 0.080 0.000 0.984 84 D CA 1.496 55.588 54.000 0.154 0.000 0.834 84 D CB -0.392 40.520 40.800 0.188 0.000 0.955 84 D HN 0.441 nan 8.370 nan 0.000 0.465 85 A N 1.062 123.865 122.820 -0.029 0.000 1.858 85 A HA -0.226 4.094 4.320 0.000 0.000 0.216 85 A C 2.031 179.575 177.584 -0.067 0.000 1.190 85 A CA 1.539 53.536 52.037 -0.067 0.000 0.617 85 A CB -0.614 18.292 19.000 -0.157 0.000 0.827 85 A HN 0.186 nan 8.150 nan 0.000 0.443 86 E N -0.352 119.763 120.200 -0.142 0.000 2.130 86 E HA -0.205 4.145 4.350 0.000 0.000 0.196 86 E C 1.938 178.482 176.600 -0.094 0.000 0.998 86 E CA 1.238 57.528 56.400 -0.183 0.000 0.806 86 E CB -0.339 29.280 29.700 -0.135 0.000 0.738 86 E HN 0.565 nan 8.360 nan 0.000 0.459 87 I N 1.072 121.625 120.570 -0.030 0.000 2.142 87 I HA -0.268 3.902 4.170 0.000 0.000 0.240 87 I C 2.522 178.592 176.117 -0.078 0.000 1.078 87 I CA 1.294 62.592 61.300 -0.003 0.000 1.343 87 I CB -1.178 36.890 38.000 0.113 0.000 1.046 87 I HN 0.165 nan 8.210 nan 0.000 0.405 88 L N 0.204 121.335 121.223 -0.153 0.000 2.017 88 L HA -0.214 4.126 4.340 0.000 0.000 0.208 88 L C 2.655 179.426 176.870 -0.165 0.000 1.073 88 L CA 1.355 56.063 54.840 -0.221 0.000 0.745 88 L CB -0.490 41.441 42.059 -0.214 0.000 0.894 88 L HN 0.148 nan 8.230 nan 0.000 0.432 89 I N 0.262 120.755 120.570 -0.129 0.000 2.151 89 I HA -0.366 3.804 4.170 0.000 0.000 0.243 89 I C 2.377 178.420 176.117 -0.123 0.000 1.080 89 I CA 1.895 63.091 61.300 -0.173 0.000 1.339 89 I CB -0.426 37.437 38.000 -0.228 0.000 1.039 89 I HN 0.393 nan 8.210 nan 0.000 0.409 90 N N 0.507 119.150 118.700 -0.095 0.000 2.084 90 N HA -0.218 4.522 4.740 0.000 0.000 0.190 90 N C 1.908 177.396 175.510 -0.036 0.000 1.030 90 N CA 2.381 55.400 53.050 -0.052 0.000 0.849 90 N CB -0.267 38.200 38.487 -0.033 0.000 1.012 90 N HN 0.443 nan 8.380 nan 0.000 0.423 91 T N -2.548 111.977 114.554 -0.048 0.000 2.833 91 T HA 0.002 4.352 4.350 0.000 0.000 0.269 91 T C 1.909 176.595 174.700 -0.023 0.000 1.054 91 T CA 1.258 63.342 62.100 -0.027 0.000 1.135 91 T CB -0.731 68.111 68.868 -0.044 0.000 0.869 91 T HN 0.264 nan 8.240 nan 0.000 0.466 92 A N 2.211 124.989 122.820 -0.071 0.000 1.877 92 A HA -0.035 4.285 4.320 0.000 0.000 0.216 92 A C 2.603 180.187 177.584 -0.001 0.000 1.186 92 A CA 1.508 53.507 52.037 -0.065 0.000 0.620 92 A CB -0.698 18.215 19.000 -0.145 0.000 0.822 92 A HN 0.589 nan 8.150 nan 0.000 0.443 93 R N -0.536 119.956 120.500 -0.014 0.000 2.120 93 R HA -0.082 4.258 4.340 0.000 0.000 0.234 93 R C 1.885 178.202 176.300 0.029 0.000 1.123 93 R CA 1.344 57.449 56.100 0.008 0.000 0.975 93 R CB -0.386 29.916 30.300 0.003 0.000 0.866 93 R HN 0.456 nan 8.270 nan 0.000 0.446 94 I N -0.103 120.489 120.570 0.036 0.000 2.163 94 I HA -0.231 3.939 4.170 0.000 0.000 0.240 94 I C 2.312 178.471 176.117 0.070 0.000 1.081 94 I CA 1.623 62.951 61.300 0.046 0.000 1.353 94 I CB -1.271 36.758 38.000 0.047 0.000 1.054 94 I HN 0.204 nan 8.210 nan 0.000 0.407 95 H N 1.642 120.712 119.070 -0.000 0.000 2.319 95 H HA -0.160 4.396 4.556 0.000 0.000 0.297 95 H C 2.195 177.553 175.328 0.050 0.000 1.097 95 H CA 2.268 58.326 56.048 0.017 0.000 1.285 95 H CB -0.028 29.721 29.762 -0.020 0.000 1.368 95 H HN 0.285 nan 8.280 nan 0.000 0.495 96 A N 0.296 123.133 122.820 0.028 0.000 1.908 96 A HA -0.226 4.094 4.320 0.000 0.000 0.218 96 A C 2.267 179.865 177.584 0.022 0.000 1.181 96 A CA 1.883 53.917 52.037 -0.005 0.000 0.627 96 A CB -0.379 18.631 19.000 0.017 0.000 0.818 96 A HN 0.530 nan 8.150 nan 0.000 0.445 97 Q N -0.301 119.511 119.800 0.019 0.000 2.245 97 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 97 Q C 1.605 177.608 176.000 0.005 0.000 0.955 97 Q CA 0.955 56.771 55.803 0.023 0.000 0.870 97 Q CB -0.432 28.317 28.738 0.019 0.000 0.945 97 Q HN 0.665 nan 8.270 nan 0.000 0.461 98 N N 0.195 118.881 118.700 -0.024 0.000 2.142 98 N HA -0.153 4.587 4.740 0.000 0.000 0.186 98 N C 1.652 177.125 175.510 -0.063 0.000 1.023 98 N CA 0.869 53.888 53.050 -0.052 0.000 0.852 98 N CB -0.479 37.971 38.487 -0.062 0.000 0.998 98 N HN 0.285 nan 8.380 nan 0.000 0.424 99 Y N 1.375 121.574 120.300 -0.169 0.000 2.097 99 Y HA -0.185 4.365 4.550 0.000 0.000 0.282 99 Y C 2.311 178.230 175.900 0.033 0.000 1.152 99 Y CA 1.210 59.281 58.100 -0.048 0.000 1.136 99 Y CB -0.491 37.913 38.460 -0.094 0.000 0.975 99 Y HN -0.016 nan 8.280 nan 0.000 0.498 100 L N 1.124 122.457 121.223 0.183 0.000 2.042 100 L HA -0.228 4.112 4.340 0.000 0.000 0.210 100 L C 2.378 179.247 176.870 -0.002 0.000 1.076 100 L CA 2.207 57.116 54.840 0.115 0.000 0.749 100 L CB -0.885 41.233 42.059 0.098 0.000 0.893 100 L HN 0.250 nan 8.230 nan 0.000 0.432 101 K N -1.818 118.557 120.400 -0.043 0.000 2.148 101 K HA -0.126 4.194 4.320 0.000 0.000 0.204 101 K C 1.809 178.311 176.600 -0.164 0.000 1.050 101 K CA 1.641 57.880 56.287 -0.080 0.000 0.942 101 K CB -0.045 32.413 32.500 -0.069 0.000 0.724 101 K HN 0.389 nan 8.250 nan 0.000 0.446 102 T N -0.476 113.909 114.554 -0.282 0.000 2.851 102 T HA -0.059 4.291 4.350 0.000 0.000 0.262 102 T C 0.852 175.166 174.700 -0.644 0.000 1.043 102 T CA 1.109 62.895 62.100 -0.524 0.000 1.140 102 T CB -0.098 68.293 68.868 -0.795 0.000 0.872 102 T HN 0.257 nan 8.240 nan 0.000 0.446 103 Y N 0.317 120.429 120.300 -0.313 0.000 2.430 103 Y HA 0.401 4.951 4.550 0.000 0.000 0.248 103 Y C 1.039 176.851 175.900 -0.146 0.000 1.108 103 Y CA -0.937 56.995 58.100 -0.279 0.000 1.264 103 Y CB 0.136 38.297 38.460 -0.499 0.000 1.172 103 Y HN 0.020 nan 8.280 nan 0.000 0.520 104 N N 1.988 120.697 118.700 0.016 0.000 2.758 104 N HA -0.204 4.536 4.740 0.000 0.000 0.248 104 N C -0.985 174.570 175.510 0.076 0.000 1.076 104 N CA 1.174 54.246 53.050 0.036 0.000 0.696 104 N CB -1.044 37.452 38.487 0.015 0.000 0.979 104 N HN 0.571 nan 8.380 nan 0.000 0.550 105 E N -0.381 119.896 120.200 0.129 0.000 2.372 105 E HA 0.206 4.556 4.350 0.000 0.000 0.279 105 E C -1.321 175.431 176.600 0.253 0.000 0.946 105 E CA -0.820 55.677 56.400 0.163 0.000 0.769 105 E CB 1.342 31.142 29.700 0.165 0.000 1.230 105 E HN 0.019 nan 8.360 nan 0.000 0.442 106 D N 1.699 122.200 120.400 0.169 0.000 2.414 106 D HA 0.055 4.695 4.640 0.000 0.000 0.242 106 D C 0.235 176.568 176.300 0.054 0.000 1.129 106 D CA -0.013 54.065 54.000 0.130 0.000 0.885 106 D CB 0.925 41.769 40.800 0.073 0.000 1.198 106 D HN 0.248 nan 8.370 nan 0.000 0.437 107 I N 3.143 123.658 120.570 -0.092 0.000 2.668 107 I HA -0.001 4.169 4.170 0.000 0.000 0.285 107 I C -2.135 173.744 176.117 -0.397 0.000 1.168 107 I CA -1.406 59.530 61.300 -0.608 0.000 1.424 107 I CB 0.187 37.927 38.000 -0.434 0.000 1.377 107 I HN 0.006 nan 8.210 nan 0.000 0.560 108 P HA 0.040 nan 4.420 nan 0.000 0.267 108 P C 1.153 178.333 177.300 -0.201 0.000 1.205 108 P CA -0.244 62.716 63.100 -0.235 0.000 0.765 108 P CB 0.696 32.276 31.700 -0.199 0.000 0.828 109 V N 3.621 123.471 119.914 -0.106 0.000 2.277 109 V HA -0.314 3.806 4.120 0.000 0.000 0.253 109 V C 2.126 178.046 176.094 -0.289 0.000 1.067 109 V CA 2.273 64.512 62.300 -0.101 0.000 1.047 109 V CB -0.992 30.878 31.823 0.077 0.000 0.649 109 V HN 0.706 nan 8.190 nan 0.000 0.447 110 E N -0.218 119.824 120.200 -0.264 0.000 2.150 110 E HA -0.177 4.173 4.350 0.000 0.000 0.193 110 E C 2.200 178.520 176.600 -0.466 0.000 0.985 110 E CA 1.267 57.358 56.400 -0.515 0.000 0.814 110 E CB -0.105 29.461 29.700 -0.224 0.000 0.752 110 E HN 0.665 nan 8.360 nan 0.000 0.466 111 I N 1.100 121.491 120.570 -0.298 0.000 2.286 111 I HA -0.265 3.905 4.170 0.000 0.000 0.248 111 I C 2.640 178.593 176.117 -0.272 0.000 1.115 111 I CA 0.687 61.843 61.300 -0.241 0.000 1.392 111 I CB -0.213 37.661 38.000 -0.210 0.000 1.065 111 I HN 0.244 nan 8.210 nan 0.000 0.418 112 L N 0.308 121.352 121.223 -0.297 0.000 2.027 112 L HA -0.153 4.187 4.340 0.000 0.000 0.206 112 L C 2.517 179.099 176.870 -0.481 0.000 1.074 112 L CA 1.204 55.891 54.840 -0.255 0.000 0.745 112 L CB -0.068 41.880 42.059 -0.184 0.000 0.898 112 L HN -0.061 nan 8.230 nan 0.000 0.433 113 V N 0.310 119.774 119.914 -0.749 0.000 2.407 113 V HA -0.291 3.829 4.120 0.000 0.000 0.248 113 V C 2.744 178.202 176.094 -1.059 0.000 1.055 113 V CA 2.170 63.773 62.300 -1.163 0.000 1.049 113 V CB -0.839 30.021 31.823 -1.605 0.000 0.662 113 V HN 0.517 nan 8.190 nan 0.000 0.455 114 R N 0.284 120.197 120.500 -0.977 0.000 2.066 114 R HA -0.206 4.134 4.340 0.000 0.000 0.232 114 R C 2.490 178.531 176.300 -0.432 0.000 1.131 114 R CA 1.865 57.502 56.100 -0.772 0.000 0.955 114 R CB -0.298 29.737 30.300 -0.442 0.000 0.851 114 R HN 0.351 nan 8.270 nan 0.000 0.432 115 R N 1.146 121.399 120.500 -0.411 0.000 2.096 115 R HA -0.120 4.220 4.340 0.000 0.000 0.240 115 R C 2.208 178.306 176.300 -0.335 0.000 1.139 115 R CA 1.745 57.601 56.100 -0.407 0.000 0.952 115 R CB -1.041 28.805 30.300 -0.757 0.000 0.854 115 R HN 0.404 nan 8.270 nan 0.000 0.436 116 L N -0.280 120.733 121.223 -0.350 0.000 2.093 116 L HA -0.120 4.220 4.340 0.000 0.000 0.208 116 L C 1.996 178.764 176.870 -0.170 0.000 1.085 116 L CA 1.670 56.358 54.840 -0.254 0.000 0.755 116 L CB -0.215 41.697 42.059 -0.245 0.000 0.904 116 L HN 0.283 nan 8.230 nan 0.000 0.435 117 S N -0.446 115.143 115.700 -0.186 0.000 2.383 117 S HA -0.173 4.297 4.470 0.000 0.000 0.227 117 S C 1.414 176.010 174.600 -0.008 0.000 1.026 117 S CA 1.156 59.326 58.200 -0.050 0.000 0.981 117 S CB -0.256 62.932 63.200 -0.020 0.000 0.818 117 S HN 0.468 nan 8.310 nan 0.000 0.472 118 D N 1.515 121.885 120.400 -0.049 0.000 2.144 118 D HA -0.015 4.625 4.640 0.000 0.000 0.199 118 D C 1.774 178.090 176.300 0.027 0.000 0.984 118 D CA 0.743 54.742 54.000 -0.002 0.000 0.834 118 D CB -0.275 40.508 40.800 -0.029 0.000 0.955 118 D HN 0.362 nan 8.370 nan 0.000 0.465 119 I N 0.769 121.335 120.570 -0.007 0.000 2.202 119 I HA -0.246 3.924 4.170 0.000 0.000 0.242 119 I C 2.296 178.479 176.117 0.109 0.000 1.091 119 I CA 1.055 62.384 61.300 0.049 0.000 1.368 119 I CB -0.092 37.878 38.000 -0.050 0.000 1.058 119 I HN -0.069 nan 8.210 nan 0.000 0.410 120 K N 0.241 120.656 120.400 0.024 0.000 2.032 120 K HA -0.252 4.068 4.320 0.000 0.000 0.209 120 K C 2.203 178.895 176.600 0.153 0.000 1.048 120 K CA 1.264 57.603 56.287 0.086 0.000 0.927 120 K CB -0.281 32.255 32.500 0.061 0.000 0.712 120 K HN 0.260 nan 8.250 nan 0.000 0.441 121 Q N 0.787 120.647 119.800 0.100 0.000 2.181 121 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 121 Q C 1.962 177.979 176.000 0.028 0.000 0.980 121 Q CA 1.892 57.735 55.803 0.067 0.000 0.862 121 Q CB -0.302 28.470 28.738 0.056 0.000 0.905 121 Q HN 0.420 nan 8.270 nan 0.000 0.429 122 G N -0.439 108.405 108.800 0.073 0.000 2.421 122 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 122 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 122 G C 0.924 175.691 174.900 -0.221 0.000 1.171 122 G CA 0.699 45.755 45.100 -0.073 0.000 0.775 122 G HN 0.399 nan 8.290 nan 0.000 0.543 123 Y N 1.222 121.473 120.300 -0.082 0.000 2.651 123 Y HA 0.014 4.564 4.550 0.000 0.000 0.296 123 Y C 2.941 178.770 175.900 -0.118 0.000 1.150 123 Y CA 1.174 59.236 58.100 -0.062 0.000 1.348 123 Y CB -0.223 38.272 38.460 0.058 0.000 0.983 123 Y HN 0.139 nan 8.280 nan 0.000 0.555 124 T N -1.639 112.901 114.554 -0.023 0.000 3.044 124 T HA -0.062 4.288 4.350 0.000 0.000 0.255 124 T C 1.708 176.299 174.700 -0.181 0.000 1.073 124 T CA 0.784 62.837 62.100 -0.079 0.000 1.125 124 T CB 0.175 69.017 68.868 -0.044 0.000 0.908 124 T HN 0.334 nan 8.240 nan 0.000 0.480 125 Q N 0.041 119.671 119.800 -0.283 0.000 2.280 125 Q HA 0.105 4.445 4.340 0.000 0.000 0.228 125 Q C -0.528 175.364 176.000 -0.180 0.000 0.857 125 Q CA -0.019 55.639 55.803 -0.243 0.000 0.939 125 Q CB 0.548 29.189 28.738 -0.162 0.000 1.114 125 Q HN 0.732 nan 8.270 nan 0.000 0.514 126 H N -5.172 113.860 119.070 -0.063 0.000 3.037 126 H HA 0.554 5.110 4.556 0.000 0.000 0.336 126 H C 0.189 175.441 175.328 -0.126 0.000 1.323 126 H CA -0.345 55.657 56.048 -0.077 0.000 1.159 126 H CB 0.816 30.543 29.762 -0.058 0.000 1.882 126 H HN 0.013 nan 8.280 nan 0.000 0.535 127 G N -0.525 108.324 108.800 0.081 0.000 2.253 127 G HA2 0.123 4.083 3.960 0.000 0.000 0.209 127 G HA3 0.123 4.083 3.960 0.000 0.000 0.209 127 G C 1.327 176.185 174.900 -0.071 0.000 0.997 127 G CA 0.743 45.825 45.100 -0.029 0.000 0.640 127 G HN 1.995 nan 8.290 nan 0.000 0.496 128 G N -0.218 108.549 108.800 -0.055 0.000 2.187 128 G HA2 -0.240 3.720 3.960 0.000 0.000 0.261 128 G HA3 -0.240 3.720 3.960 0.000 0.000 0.261 128 G C 0.437 175.307 174.900 -0.050 0.000 1.000 128 G CA 1.173 46.248 45.100 -0.041 0.000 0.718 128 G HN 1.329 nan 8.290 nan 0.000 0.519 129 L N -0.518 120.652 121.223 -0.088 0.000 2.358 129 L HA 0.627 4.967 4.340 0.000 0.000 0.268 129 L C 1.336 178.203 176.870 -0.006 0.000 1.032 129 L CA -1.391 53.412 54.840 -0.062 0.000 0.805 129 L CB 1.041 43.028 42.059 -0.121 0.000 1.253 129 L HN 0.404 nan 8.230 nan 0.000 0.452 130 R N 0.544 121.046 120.500 0.003 0.000 2.582 130 R HA 0.462 4.802 4.340 0.000 0.000 0.271 130 R C -2.642 173.652 176.300 -0.009 0.000 1.078 130 R CA -1.432 54.668 56.100 -0.000 0.000 1.127 130 R CB -0.106 30.180 30.300 -0.023 0.000 1.038 130 R HN 0.211 nan 8.270 nan 0.000 0.500 131 P HA 0.045 nan 4.420 nan 0.000 0.274 131 P C -1.005 176.211 177.300 -0.140 0.000 1.260 131 P CA -0.208 62.896 63.100 0.007 0.000 0.793 131 P CB 0.317 32.056 31.700 0.066 0.000 1.048 132 F N -0.404 119.491 119.950 -0.092 0.000 2.420 132 F HA 0.360 4.887 4.527 0.000 0.000 0.352 132 F C 1.589 177.342 175.800 -0.078 0.000 1.108 132 F CA -0.006 57.925 58.000 -0.114 0.000 1.162 132 F CB 0.181 39.080 39.000 -0.168 0.000 1.118 132 F HN 0.212 nan 8.300 nan 0.000 0.510 133 G N 3.382 112.228 108.800 0.078 0.000 3.213 133 G HA2 0.448 4.408 3.960 0.000 0.000 0.263 133 G HA3 0.448 4.408 3.960 0.000 0.000 0.263 133 G C -0.868 174.016 174.900 -0.027 0.000 0.829 133 G CA -0.089 45.026 45.100 0.026 0.000 1.983 133 G HN 0.442 nan 8.290 nan 0.000 0.616 134 V N 0.023 119.901 119.914 -0.061 0.000 2.932 134 V HA 0.612 4.732 4.120 0.000 0.000 0.307 134 V C -0.366 175.560 176.094 -0.280 0.000 1.147 134 V CA -0.831 61.323 62.300 -0.243 0.000 0.951 134 V CB 2.311 33.894 31.823 -0.400 0.000 1.031 134 V HN 0.352 nan 8.190 nan 0.000 0.426 135 S N 2.603 118.079 115.700 -0.375 0.000 2.526 135 S HA 0.857 5.327 4.470 0.000 0.000 0.293 135 S C -1.262 173.103 174.600 -0.392 0.000 1.092 135 S CA -0.342 57.714 58.200 -0.241 0.000 0.980 135 S CB 1.262 64.389 63.200 -0.121 0.000 1.048 135 S HN 0.466 nan 8.310 nan 0.000 0.483 136 F N 1.845 121.731 119.950 -0.106 0.000 2.561 136 F HA 0.636 5.163 4.527 0.000 0.000 0.321 136 F C -0.080 175.588 175.800 -0.221 0.000 1.065 136 F CA -0.867 56.961 58.000 -0.287 0.000 0.934 136 F CB 1.374 39.964 39.000 -0.684 0.000 1.215 136 F HN 0.291 nan 8.300 nan 0.000 0.471 137 I N 2.723 123.276 120.570 -0.028 0.000 2.410 137 I HA 0.269 4.439 4.170 0.000 0.000 0.286 137 I C -1.394 174.719 176.117 -0.007 0.000 1.009 137 I CA -0.775 60.553 61.300 0.047 0.000 1.111 137 I CB 1.314 39.310 38.000 -0.006 0.000 1.262 137 I HN 0.431 nan 8.210 nan 0.000 0.443 138 Y N 4.861 125.262 120.300 0.170 0.000 2.328 138 Y HA 0.653 5.204 4.550 0.000 0.000 0.337 138 Y C 0.409 176.400 175.900 0.152 0.000 1.008 138 Y CA -0.926 57.253 58.100 0.132 0.000 1.129 138 Y CB 1.604 40.133 38.460 0.115 0.000 1.185 138 Y HN 0.544 nan 8.280 nan 0.000 0.476 139 A N 2.597 125.559 122.820 0.236 0.000 2.311 139 A HA 0.873 5.193 4.320 0.000 0.000 0.306 139 A C 0.029 177.738 177.584 0.208 0.000 1.189 139 A CA -0.047 52.104 52.037 0.189 0.000 0.791 139 A CB 0.393 19.451 19.000 0.098 0.000 1.172 139 A HN 0.918 nan 8.150 nan 0.000 0.481 140 G N 0.019 108.970 108.800 0.251 0.000 2.649 140 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 140 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 140 G C -2.011 173.072 174.900 0.307 0.000 1.426 140 G CA -0.480 44.770 45.100 0.249 0.000 0.794 140 G HN 1.092 nan 8.290 nan 0.000 0.483 141 Y N 0.901 121.266 120.300 0.109 0.000 2.457 141 Y HA 0.585 5.135 4.550 0.000 0.000 0.343 141 Y C -1.560 174.335 175.900 -0.007 0.000 0.994 141 Y CA -0.895 57.215 58.100 0.016 0.000 1.031 141 Y CB 2.286 40.688 38.460 -0.097 0.000 1.246 141 Y HN 0.883 nan 8.280 nan 0.000 0.449 142 D N 2.299 122.214 120.400 -0.808 0.000 2.602 142 D HA 0.168 4.808 4.640 0.000 0.000 0.236 142 D C -0.882 174.952 176.300 -0.775 0.000 1.209 142 D CA -0.717 52.961 54.000 -0.536 0.000 0.831 142 D CB 1.201 41.871 40.800 -0.216 0.000 1.478 142 D HN 0.498 nan 8.370 nan 0.000 0.438 143 D N 0.208 120.374 120.400 -0.391 0.000 2.494 143 D HA -0.063 4.577 4.640 0.000 0.000 0.249 143 D C 0.600 176.752 176.300 -0.247 0.000 1.223 143 D CA -0.090 53.752 54.000 -0.263 0.000 0.865 143 D CB 0.043 40.795 40.800 -0.080 0.000 0.974 143 D HN 0.520 nan 8.370 nan 0.000 0.491 144 R N -0.725 119.585 120.500 -0.316 0.000 2.531 144 R HA 0.314 4.654 4.340 0.000 0.000 0.316 144 R C 0.453 176.426 176.300 -0.546 0.000 0.955 144 R CA 0.078 55.929 56.100 -0.415 0.000 1.120 144 R CB 0.830 30.852 30.300 -0.464 0.000 1.361 144 R HN 0.227 nan 8.270 nan 0.000 0.534 145 G N -0.603 108.055 108.800 -0.236 0.000 2.793 145 G HA2 0.159 4.119 3.960 0.000 0.000 0.248 145 G HA3 0.159 4.119 3.960 0.000 0.000 0.248 145 G C -1.516 173.269 174.900 -0.192 0.000 1.198 145 G CA -0.713 44.153 45.100 -0.389 0.000 0.865 145 G HN 0.031 nan 8.290 nan 0.000 0.534 146 Y N 1.697 122.152 120.300 0.258 0.000 2.717 146 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 146 Y C 1.104 177.071 175.900 0.111 0.000 1.217 146 Y CA 0.687 58.934 58.100 0.245 0.000 1.506 146 Y CB 0.363 38.959 38.460 0.227 0.000 1.268 146 Y HN 0.261 nan 8.280 nan 0.000 0.561 147 Q N 2.042 121.994 119.800 0.253 0.000 2.451 147 Q HA 0.719 5.060 4.340 0.000 0.000 0.281 147 Q C -1.838 174.197 176.000 0.058 0.000 1.099 147 Q CA -1.320 54.523 55.803 0.068 0.000 0.806 147 Q CB 2.946 31.723 28.738 0.066 0.000 1.419 147 Q HN 0.516 nan 8.270 nan 0.000 0.427 148 L N 1.529 122.669 121.223 -0.138 0.000 2.476 148 L HA 0.539 4.879 4.340 0.000 0.000 0.269 148 L C -2.050 174.769 176.870 -0.086 0.000 0.965 148 L CA -0.149 54.696 54.840 0.008 0.000 0.845 148 L CB 1.373 43.464 42.059 0.053 0.000 1.259 148 L HN 0.600 nan 8.230 nan 0.000 0.403 149 Y N 1.735 122.213 120.300 0.297 0.000 2.662 149 Y HA 0.837 5.387 4.550 0.000 0.000 0.335 149 Y C 0.119 176.329 175.900 0.517 0.000 1.066 149 Y CA -0.729 57.597 58.100 0.376 0.000 1.116 149 Y CB 2.554 41.118 38.460 0.173 0.000 1.308 149 Y HN 0.488 nan 8.280 nan 0.000 0.502 150 T N 1.030 116.039 114.554 0.759 0.000 2.982 150 T HA 0.602 4.952 4.350 0.000 0.000 0.321 150 T C -1.645 173.399 174.700 0.573 0.000 1.229 150 T CA -0.703 61.743 62.100 0.577 0.000 1.044 150 T CB 0.725 69.813 68.868 0.367 0.000 1.184 150 T HN 0.757 nan 8.240 nan 0.000 0.477 151 S N 3.083 119.094 115.700 0.519 0.000 2.546 151 S HA 0.844 5.314 4.470 0.000 0.000 0.274 151 S C -0.894 173.873 174.600 0.277 0.000 1.121 151 S CA -0.961 57.497 58.200 0.429 0.000 0.887 151 S CB 1.632 65.129 63.200 0.496 0.000 1.094 151 S HN 0.943 nan 8.310 nan 0.000 0.474 152 N N -0.030 118.789 118.700 0.198 0.000 2.629 152 N HA 0.667 5.407 4.740 0.000 0.000 0.279 152 N C -2.740 172.833 175.510 0.104 0.000 1.344 152 N CA -2.168 50.947 53.050 0.110 0.000 0.789 152 N CB 0.302 38.836 38.487 0.079 0.000 1.508 152 N HN 0.236 nan 8.380 nan 0.000 0.516 153 P HA -0.254 nan 4.420 nan 0.000 0.217 153 P C 1.054 178.407 177.300 0.088 0.000 1.148 153 P CA 1.932 65.084 63.100 0.086 0.000 0.834 153 P CB -0.004 31.735 31.700 0.065 0.000 0.783 154 S N -1.698 114.046 115.700 0.074 0.000 2.399 154 S HA -0.013 4.457 4.470 0.000 0.000 0.231 154 S C 1.747 176.394 174.600 0.078 0.000 1.022 154 S CA 1.262 59.499 58.200 0.062 0.000 0.983 154 S CB -1.428 61.806 63.200 0.057 0.000 0.803 154 S HN 0.316 nan 8.310 nan 0.000 0.480 155 G N 1.026 109.889 108.800 0.105 0.000 2.138 155 G HA2 -0.206 3.754 3.960 0.000 0.000 0.193 155 G HA3 -0.206 3.754 3.960 0.000 0.000 0.193 155 G C -0.262 174.730 174.900 0.153 0.000 0.998 155 G CA -0.009 45.161 45.100 0.118 0.000 0.668 155 G HN 0.700 nan 8.290 nan 0.000 0.516 156 N N -0.194 118.598 118.700 0.154 0.000 2.456 156 N HA 0.719 5.459 4.740 0.000 0.000 0.296 156 N C -0.376 175.281 175.510 0.245 0.000 1.102 156 N CA -0.755 52.383 53.050 0.146 0.000 0.924 156 N CB 0.988 39.522 38.487 0.079 0.000 1.186 156 N HN 0.468 nan 8.380 nan 0.000 0.492 157 Y N -0.716 119.631 120.300 0.079 0.000 2.553 157 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 157 Y C -1.109 174.872 175.900 0.137 0.000 1.019 157 Y CA -0.831 57.346 58.100 0.128 0.000 1.032 157 Y CB 1.361 39.839 38.460 0.030 0.000 1.284 157 Y HN 0.409 nan 8.280 nan 0.000 0.466 158 T N -0.694 114.042 114.554 0.302 0.000 2.821 158 T HA 0.750 5.100 4.350 0.000 0.000 0.306 158 T C -0.378 174.364 174.700 0.070 0.000 1.313 158 T CA -0.520 61.608 62.100 0.047 0.000 1.012 158 T CB 1.273 70.076 68.868 -0.107 0.000 1.298 158 T HN 1.288 nan 8.240 nan 0.000 0.502 159 G N -0.605 107.957 108.800 -0.397 0.000 2.410 159 G HA2 0.646 4.606 3.960 0.000 0.000 0.330 159 G HA3 0.646 4.606 3.960 0.000 0.000 0.330 159 G C -1.793 172.571 174.900 -0.893 0.000 1.142 159 G CA -0.948 43.814 45.100 -0.564 0.000 0.902 159 G HN 0.672 nan 8.290 nan 0.000 0.491 160 W N -0.512 120.667 121.300 -0.200 0.000 3.062 160 W HA 0.529 5.189 4.660 0.000 0.000 0.336 160 W C 0.797 177.219 176.519 -0.161 0.000 1.224 160 W CA -0.864 56.392 57.345 -0.147 0.000 1.159 160 W CB 2.053 31.444 29.460 -0.116 0.000 1.454 160 W HN 0.451 nan 8.180 nan 0.000 0.569 161 K N 0.931 121.377 120.400 0.077 0.000 2.308 161 K HA 0.544 4.864 4.320 0.000 0.000 0.197 161 K C 0.142 176.566 176.600 -0.293 0.000 1.049 161 K CA 0.605 56.844 56.287 -0.081 0.000 0.991 161 K CB 0.717 33.174 32.500 -0.072 0.000 0.836 161 K HN 0.324 nan 8.250 nan 0.000 0.500 162 A N 1.268 123.942 122.820 -0.242 0.000 2.532 162 A HA 0.628 4.948 4.320 0.000 0.000 0.296 162 A C -1.564 175.900 177.584 -0.200 0.000 1.058 162 A CA -0.635 51.228 52.037 -0.289 0.000 0.729 162 A CB 1.121 19.793 19.000 -0.547 0.000 1.285 162 A HN 0.143 nan 8.150 nan 0.000 0.396 163 I N 0.914 121.335 120.570 -0.248 0.000 3.149 163 I HA 0.736 4.906 4.170 0.000 0.000 0.310 163 I C -0.708 175.218 176.117 -0.319 0.000 1.343 163 I CA -0.328 60.718 61.300 -0.423 0.000 0.955 163 I CB 2.411 39.898 38.000 -0.855 0.000 1.309 163 I HN 1.091 nan 8.210 nan 0.000 0.478 164 S N 3.259 118.754 115.700 -0.342 0.000 2.588 164 S HA 0.897 5.367 4.470 0.000 0.000 0.275 164 S C -1.084 173.381 174.600 -0.224 0.000 1.130 164 S CA -0.518 57.543 58.200 -0.232 0.000 0.855 164 S CB 1.803 64.896 63.200 -0.177 0.000 1.116 164 S HN 0.965 nan 8.310 nan 0.000 0.472 165 V N -2.016 117.799 119.914 -0.164 0.000 3.114 165 V HA 1.021 5.141 4.120 0.000 0.000 0.308 165 V C 0.505 176.530 176.094 -0.115 0.000 1.168 165 V CA 0.161 62.377 62.300 -0.140 0.000 1.015 165 V CB 0.695 32.442 31.823 -0.126 0.000 1.050 165 V HN 2.442 nan 8.190 nan 0.000 0.433 166 G N 1.181 109.918 108.800 -0.106 0.000 2.464 166 G HA2 0.394 4.354 3.960 0.000 0.000 0.216 166 G HA3 0.394 4.354 3.960 0.000 0.000 0.216 166 G C 0.273 175.121 174.900 -0.086 0.000 1.186 166 G CA -0.128 44.917 45.100 -0.091 0.000 1.010 166 G HN 2.429 nan 8.290 nan 0.000 0.585 167 A N 0.134 122.915 122.820 -0.065 0.000 2.407 167 A HA 0.546 4.866 4.320 0.000 0.000 0.248 167 A C 1.097 178.650 177.584 -0.052 0.000 1.082 167 A CA 0.979 52.985 52.037 -0.051 0.000 0.785 167 A CB -0.233 18.756 19.000 -0.018 0.000 1.020 167 A HN 1.887 nan 8.150 nan 0.000 0.489 168 N N 1.033 119.706 118.700 -0.046 0.000 2.714 168 N HA -0.195 4.545 4.740 0.000 0.000 0.252 168 N C 1.021 176.497 175.510 -0.056 0.000 1.014 168 N CA 1.305 54.330 53.050 -0.041 0.000 0.735 168 N CB -1.859 36.612 38.487 -0.027 0.000 0.924 168 N HN 0.998 nan 8.380 nan 0.000 0.540 169 T N -4.196 110.316 114.554 -0.071 0.000 2.777 169 T HA -0.149 4.201 4.350 0.000 0.000 0.266 169 T C 1.873 176.524 174.700 -0.081 0.000 1.040 169 T CA 1.522 63.567 62.100 -0.092 0.000 1.141 169 T CB -0.174 68.626 68.868 -0.112 0.000 0.868 169 T HN 0.314 nan 8.240 nan 0.000 0.444 170 S N 1.756 117.420 115.700 -0.060 0.000 2.359 170 S HA -0.100 4.370 4.470 0.000 0.000 0.223 170 S C 2.493 177.071 174.600 -0.036 0.000 1.039 170 S CA 1.595 59.768 58.200 -0.044 0.000 1.042 170 S CB -1.052 62.130 63.200 -0.030 0.000 0.915 170 S HN 0.732 nan 8.310 nan 0.000 0.439 171 A N 1.316 124.117 122.820 -0.031 0.000 1.883 171 A HA 0.128 4.448 4.320 0.000 0.000 0.217 171 A C 2.476 180.044 177.584 -0.027 0.000 1.186 171 A CA 2.099 54.122 52.037 -0.023 0.000 0.624 171 A CB -1.428 17.561 19.000 -0.018 0.000 0.822 171 A HN 0.788 nan 8.150 nan 0.000 0.444 172 A N -1.483 121.312 122.820 -0.041 0.000 1.898 172 A HA -0.155 4.165 4.320 0.000 0.000 0.216 172 A C 2.121 179.671 177.584 -0.057 0.000 1.181 172 A CA 1.986 53.995 52.037 -0.048 0.000 0.620 172 A CB -0.524 18.438 19.000 -0.065 0.000 0.819 172 A HN 0.461 nan 8.150 nan 0.000 0.442 173 Q N -0.338 119.417 119.800 -0.075 0.000 2.234 173 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 173 Q C 1.983 177.960 176.000 -0.038 0.000 0.980 173 Q CA 2.235 57.989 55.803 -0.083 0.000 0.869 173 Q CB -0.742 27.935 28.738 -0.102 0.000 0.912 173 Q HN 0.635 nan 8.270 nan 0.000 0.436 174 T N -0.072 114.468 114.554 -0.022 0.000 2.851 174 T HA 0.032 4.383 4.350 0.000 0.000 0.262 174 T C 1.595 176.300 174.700 0.008 0.000 1.043 174 T CA 0.767 62.867 62.100 -0.002 0.000 1.140 174 T CB -0.067 68.800 68.868 -0.000 0.000 0.872 174 T HN 0.221 nan 8.240 nan 0.000 0.446 175 L N 0.568 121.792 121.223 0.002 0.000 2.191 175 L HA -0.001 4.339 4.340 0.000 0.000 0.212 175 L C 2.302 179.188 176.870 0.027 0.000 1.103 175 L CA 0.985 55.833 54.840 0.013 0.000 0.769 175 L CB -0.640 41.424 42.059 0.008 0.000 0.908 175 L HN 0.260 nan 8.230 nan 0.000 0.438 176 L N -0.718 120.513 121.223 0.014 0.000 2.068 176 L HA -0.158 4.182 4.340 0.000 0.000 0.204 176 L C 2.562 179.477 176.870 0.074 0.000 1.076 176 L CA 0.962 55.819 54.840 0.028 0.000 0.753 176 L CB -0.432 41.602 42.059 -0.040 0.000 0.910 176 L HN 0.255 nan 8.230 nan 0.000 0.439 177 Q N -0.124 119.706 119.800 0.049 0.000 2.439 177 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 177 Q C 2.071 178.125 176.000 0.090 0.000 0.978 177 Q CA 1.160 57.011 55.803 0.080 0.000 0.897 177 Q CB 0.108 28.879 28.738 0.054 0.000 0.956 177 Q HN 0.481 nan 8.270 nan 0.000 0.483 178 M N -0.924 118.721 119.600 0.075 0.000 2.556 178 M HA -0.019 4.461 4.480 0.000 0.000 0.264 178 M C 0.133 176.474 176.300 0.069 0.000 1.163 178 M CA 1.053 56.390 55.300 0.062 0.000 1.186 178 M CB 0.717 33.342 32.600 0.042 0.000 1.321 178 M HN 0.011 nan 8.290 nan 0.000 0.485 179 D N -0.431 120.020 120.400 0.086 0.000 2.402 179 D HA 0.063 4.703 4.640 0.000 0.000 0.216 179 D C -0.742 175.624 176.300 0.109 0.000 1.128 179 D CA 0.020 54.066 54.000 0.077 0.000 0.833 179 D CB 0.147 40.985 40.800 0.063 0.000 0.971 179 D HN 0.272 nan 8.370 nan 0.000 0.503 180 Y N 3.038 123.349 120.300 0.018 0.000 2.304 180 Y HA 0.237 4.787 4.550 0.000 0.000 0.328 180 Y C 0.030 175.944 175.900 0.022 0.000 1.123 180 Y CA -0.712 57.401 58.100 0.021 0.000 1.218 180 Y CB 0.657 39.133 38.460 0.026 0.000 1.207 180 Y HN -0.218 nan 8.280 nan 0.000 0.495 181 K N 3.735 123.653 120.400 -0.803 0.000 2.482 181 K HA 0.344 4.664 4.320 0.000 0.000 0.251 181 K C -0.477 175.668 176.600 -0.758 0.000 0.936 181 K CA -0.839 55.099 56.287 -0.582 0.000 0.791 181 K CB 1.933 34.279 32.500 -0.256 0.000 1.213 181 K HN 0.439 nan 8.250 nan 0.000 0.428 182 D N 2.415 122.536 120.400 -0.466 0.000 2.204 182 D HA -0.261 4.379 4.640 0.000 0.000 0.189 182 D C 0.720 176.926 176.300 -0.156 0.000 1.006 182 D CA 2.594 56.453 54.000 -0.235 0.000 0.855 182 D CB -0.311 40.448 40.800 -0.069 0.000 0.946 182 D HN 0.913 nan 8.370 nan 0.000 0.448 183 D N -0.543 119.783 120.400 -0.122 0.000 2.370 183 D HA -0.052 4.589 4.640 0.000 0.000 0.256 183 D C 0.843 177.100 176.300 -0.073 0.000 1.197 183 D CA 0.033 53.994 54.000 -0.066 0.000 0.922 183 D CB -0.454 40.319 40.800 -0.045 0.000 0.911 183 D HN 0.200 nan 8.370 nan 0.000 0.517 184 M N 0.105 119.631 119.600 -0.123 0.000 2.081 184 M HA 0.051 4.531 4.480 0.000 0.000 0.259 184 M C 0.687 176.976 176.300 -0.018 0.000 1.274 184 M CA 0.432 55.684 55.300 -0.080 0.000 1.103 184 M CB 0.480 33.029 32.600 -0.085 0.000 1.349 184 M HN -0.043 nan 8.290 nan 0.000 0.435 185 K N 0.025 120.427 120.400 0.003 0.000 2.477 185 K HA 0.294 4.614 4.320 0.000 0.000 0.255 185 K C 0.215 176.831 176.600 0.027 0.000 0.952 185 K CA -0.421 55.874 56.287 0.014 0.000 0.826 185 K CB 1.864 34.372 32.500 0.015 0.000 1.331 185 K HN 0.497 nan 8.250 nan 0.000 0.437 186 V N 2.433 122.359 119.914 0.020 0.000 2.250 186 V HA -0.330 3.790 4.120 0.000 0.000 0.250 186 V C 1.267 177.405 176.094 0.074 0.000 1.060 186 V CA 2.607 64.930 62.300 0.037 0.000 1.030 186 V CB -0.424 31.418 31.823 0.033 0.000 0.643 186 V HN 0.762 nan 8.190 nan 0.000 0.445 187 D N -0.222 120.218 120.400 0.068 0.000 2.149 187 D HA -0.166 4.474 4.640 0.000 0.000 0.198 187 D C 1.849 178.189 176.300 0.068 0.000 0.990 187 D CA 1.457 55.501 54.000 0.073 0.000 0.839 187 D CB -0.338 40.492 40.800 0.050 0.000 0.948 187 D HN 0.504 nan 8.370 nan 0.000 0.460 188 D N 0.116 120.549 120.400 0.055 0.000 2.097 188 D HA -0.089 4.551 4.640 0.000 0.000 0.197 188 D C 2.069 178.416 176.300 0.078 0.000 0.984 188 D CA 1.381 55.412 54.000 0.052 0.000 0.826 188 D CB -0.563 40.256 40.800 0.031 0.000 0.973 188 D HN 0.191 nan 8.370 nan 0.000 0.460 189 A N 1.005 123.881 122.820 0.092 0.000 1.883 189 A HA -0.161 4.159 4.320 0.000 0.000 0.217 189 A C 2.391 180.055 177.584 0.133 0.000 1.186 189 A CA 1.052 53.159 52.037 0.116 0.000 0.624 189 A CB -0.860 18.203 19.000 0.105 0.000 0.822 189 A HN 0.197 nan 8.150 nan 0.000 0.444 190 I N -0.704 119.963 120.570 0.163 0.000 2.145 190 I HA -0.346 3.824 4.170 0.000 0.000 0.244 190 I C 2.612 178.845 176.117 0.194 0.000 1.075 190 I CA 2.158 63.613 61.300 0.258 0.000 1.332 190 I CB -0.510 37.624 38.000 0.223 0.000 1.033 190 I HN 0.525 nan 8.210 nan 0.000 0.410 191 E N 1.056 121.323 120.200 0.112 0.000 2.038 191 E HA -0.248 4.102 4.350 0.000 0.000 0.195 191 E C 2.384 179.034 176.600 0.083 0.000 1.000 191 E CA 1.180 57.624 56.400 0.074 0.000 0.803 191 E CB -0.070 29.662 29.700 0.052 0.000 0.750 191 E HN 0.421 nan 8.360 nan 0.000 0.448 192 L N 0.207 121.483 121.223 0.090 0.000 2.042 192 L HA -0.213 4.127 4.340 0.000 0.000 0.210 192 L C 2.428 179.347 176.870 0.082 0.000 1.076 192 L CA 1.456 56.346 54.840 0.083 0.000 0.749 192 L CB -0.434 41.686 42.059 0.102 0.000 0.893 192 L HN 0.242 nan 8.230 nan 0.000 0.432 193 A N 0.194 123.077 122.820 0.105 0.000 1.873 193 A HA -0.255 4.065 4.320 0.000 0.000 0.218 193 A C 2.148 179.806 177.584 0.123 0.000 1.193 193 A CA 1.960 54.054 52.037 0.095 0.000 0.629 193 A CB -0.903 18.165 19.000 0.114 0.000 0.826 193 A HN 0.497 nan 8.150 nan 0.000 0.447 194 L N -0.827 120.502 121.223 0.176 0.000 2.046 194 L HA -0.215 4.125 4.340 0.000 0.000 0.208 194 L C 2.653 179.565 176.870 0.071 0.000 1.077 194 L CA 1.471 56.390 54.840 0.131 0.000 0.747 194 L CB -0.502 41.600 42.059 0.071 0.000 0.896 194 L HN 0.279 nan 8.230 nan 0.000 0.432 195 K N -0.181 120.254 120.400 0.058 0.000 2.009 195 K HA -0.127 4.193 4.320 0.000 0.000 0.210 195 K C 2.104 178.723 176.600 0.032 0.000 1.049 195 K CA 1.953 58.264 56.287 0.039 0.000 0.929 195 K CB -0.964 31.558 32.500 0.037 0.000 0.714 195 K HN 0.327 nan 8.250 nan 0.000 0.440 196 T N 2.858 117.432 114.554 0.032 0.000 2.635 196 T HA -0.137 4.213 4.350 0.000 0.000 0.267 196 T C 2.131 176.837 174.700 0.010 0.000 1.040 196 T CA 1.313 63.422 62.100 0.015 0.000 1.156 196 T CB -0.370 68.501 68.868 0.004 0.000 0.863 196 T HN 0.102 nan 8.240 nan 0.000 0.430 197 L N 0.832 122.065 121.223 0.018 0.000 2.046 197 L HA -0.119 4.222 4.340 0.000 0.000 0.208 197 L C 2.932 179.811 176.870 0.016 0.000 1.077 197 L CA 1.225 56.073 54.840 0.013 0.000 0.747 197 L CB -0.701 41.376 42.059 0.030 0.000 0.896 197 L HN 0.298 nan 8.230 nan 0.000 0.432 198 S N -0.231 115.484 115.700 0.025 0.000 2.419 198 S HA -0.193 4.277 4.470 0.000 0.000 0.235 198 S C 1.785 176.393 174.600 0.014 0.000 1.019 198 S CA 1.470 59.682 58.200 0.021 0.000 0.982 198 S CB -0.039 63.176 63.200 0.025 0.000 0.789 198 S HN 0.380 nan 8.310 nan 0.000 0.490 199 K N 0.602 121.009 120.400 0.011 0.000 2.358 199 K HA 0.110 4.430 4.320 0.000 0.000 0.197 199 K C 0.756 177.357 176.600 0.003 0.000 1.025 199 K CA 0.455 56.746 56.287 0.008 0.000 1.104 199 K CB 0.748 33.253 32.500 0.009 0.000 0.855 199 K HN 0.530 nan 8.250 nan 0.000 0.531 203 D N -0.200 120.200 120.400 -0.001 0.000 2.503 203 D HA 0.329 4.969 4.640 0.000 0.000 0.218 203 D C 0.866 177.165 176.300 -0.001 0.000 1.183 203 D CA 0.152 54.153 54.000 0.001 0.000 0.827 203 D CB 0.908 41.710 40.800 0.003 0.000 1.034 203 D HN 0.255 nan 8.370 nan 0.000 0.510 204 S N 0.079 115.778 115.700 -0.002 0.000 3.026 204 S HA 0.300 4.770 4.470 0.000 0.000 0.169 204 S C -0.012 174.588 174.600 -0.001 0.000 0.680 204 S CA -0.159 58.039 58.200 -0.004 0.000 0.826 204 S CB 1.154 64.349 63.200 -0.007 0.000 0.779 204 S HN 0.048 nan 8.310 nan 0.000 0.664 205 L N 3.120 124.356 121.223 0.021 0.000 2.529 205 L HA 0.453 4.793 4.340 0.000 0.000 0.260 205 L C -0.765 176.131 176.870 0.043 0.000 0.997 205 L CA 0.022 54.877 54.840 0.025 0.000 0.885 205 L CB 0.921 42.997 42.059 0.028 0.000 1.185 205 L HN 0.449 nan 8.230 nan 0.000 0.442 206 T N -0.420 114.156 114.554 0.037 0.000 2.944 206 T HA 0.275 4.625 4.350 0.000 0.000 0.284 206 T C 1.200 175.944 174.700 0.073 0.000 1.010 206 T CA -0.031 62.123 62.100 0.090 0.000 1.025 206 T CB 0.788 69.695 68.868 0.065 0.000 1.079 206 T HN 0.465 nan 8.240 nan 0.000 0.516 207 Y N 1.272 121.575 120.300 0.006 0.000 2.165 207 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 207 Y C 1.897 177.809 175.900 0.020 0.000 1.155 207 Y CA 1.585 59.693 58.100 0.013 0.000 1.164 207 Y CB -1.381 37.086 38.460 0.011 0.000 0.978 207 Y HN 0.707 nan 8.280 nan 0.000 0.513 208 D N 0.927 120.624 120.400 -1.171 0.000 2.411 208 D HA -0.208 4.432 4.640 0.000 0.000 0.226 208 D C 0.825 176.934 176.300 -0.318 0.000 0.988 208 D CA 0.898 54.410 54.000 -0.813 0.000 0.938 208 D CB -0.388 39.928 40.800 -0.806 0.000 0.883 208 D HN 0.567 nan 8.370 nan 0.000 0.525 209 R N -0.473 119.909 120.500 -0.196 0.000 2.629 209 R HA 0.436 4.776 4.340 0.000 0.000 0.386 209 R C -0.336 175.939 176.300 -0.042 0.000 1.071 209 R CA -0.222 55.820 56.100 -0.097 0.000 1.104 209 R CB 0.906 31.163 30.300 -0.072 0.000 1.370 209 R HN 0.090 nan 8.270 nan 0.000 0.574 210 L N 0.110 121.321 121.223 -0.021 0.000 2.376 210 L HA 0.499 4.839 4.340 0.000 0.000 0.258 210 L C -0.656 176.246 176.870 0.054 0.000 1.013 210 L CA -0.861 54.003 54.840 0.040 0.000 0.822 210 L CB 2.804 44.928 42.059 0.108 0.000 1.388 210 L HN 0.016 nan 8.230 nan 0.000 0.413 211 E N 1.321 121.551 120.200 0.050 0.000 2.272 211 E HA 0.528 4.878 4.350 0.000 0.000 0.269 211 E C -1.791 174.818 176.600 0.015 0.000 0.877 211 E CA -0.546 55.865 56.400 0.018 0.000 0.755 211 E CB 3.203 32.860 29.700 -0.071 0.000 1.192 211 E HN 0.208 nan 8.360 nan 0.000 0.422 212 F N 1.202 121.036 119.950 -0.194 0.000 2.578 212 F HA 0.663 5.190 4.527 0.000 0.000 0.311 212 F C -0.992 174.482 175.800 -0.543 0.000 1.094 212 F CA -0.366 57.372 58.000 -0.436 0.000 0.923 212 F CB 2.019 40.626 39.000 -0.655 0.000 1.230 212 F HN 0.562 nan 8.300 nan 0.000 0.450 213 A N 1.821 124.265 122.820 -0.626 0.000 2.574 213 A HA 0.796 5.116 4.320 0.000 0.000 0.297 213 A C -1.147 176.285 177.584 -0.253 0.000 1.062 213 A CA -0.456 51.394 52.037 -0.311 0.000 0.686 213 A CB 1.617 20.513 19.000 -0.173 0.000 1.285 213 A HN 0.787 nan 8.150 nan 0.000 0.403 214 T N -1.236 113.335 114.554 0.029 0.000 2.912 214 T HA 0.670 5.020 4.350 0.000 0.000 0.299 214 T C -1.125 173.636 174.700 0.101 0.000 1.052 214 T CA -0.411 61.746 62.100 0.094 0.000 0.996 214 T CB 1.092 70.133 68.868 0.288 0.000 1.070 214 T HN 0.442 nan 8.240 nan 0.000 0.465 215 I N 2.766 123.385 120.570 0.082 0.000 2.428 215 I HA 0.450 4.620 4.170 0.000 0.000 0.279 215 I C 0.751 176.967 176.117 0.166 0.000 1.040 215 I CA -0.426 60.953 61.300 0.132 0.000 1.171 215 I CB 0.816 38.929 38.000 0.188 0.000 1.312 215 I HN 0.588 nan 8.210 nan 0.000 0.470 216 R N 2.738 123.354 120.500 0.192 0.000 2.942 216 R HA 0.808 5.148 4.340 0.000 0.000 0.212 216 R C 0.814 177.246 176.300 0.219 0.000 1.562 216 R CA -0.260 55.953 56.100 0.188 0.000 0.941 216 R CB 0.324 30.724 30.300 0.167 0.000 2.365 216 R HN 0.480 nan 8.270 nan 0.000 0.524 217 A N 0.050 122.881 122.820 0.019 0.000 1.995 217 A HA 0.056 4.376 4.320 0.000 0.000 0.200 217 A C 1.158 178.742 177.584 -0.000 0.000 1.566 217 A CA 0.187 52.232 52.037 0.013 0.000 0.895 217 A CB -0.343 18.666 19.000 0.015 0.000 1.046 217 A HN 0.711 nan 8.150 nan 0.000 0.523 218 N N 0.611 119.304 118.700 -0.011 0.000 2.542 218 N HA 0.051 4.791 4.740 0.000 0.000 0.234 218 N C 0.550 176.044 175.510 -0.027 0.000 1.257 218 N CA 0.577 53.616 53.050 -0.019 0.000 0.883 218 N CB -0.157 38.314 38.487 -0.026 0.000 1.197 218 N HN 0.565 nan 8.380 nan 0.000 0.488 219 E N -0.050 120.140 120.200 -0.017 0.000 3.401 219 E HA -0.371 3.979 4.350 0.000 0.000 0.352 219 E C -1.058 175.525 176.600 -0.028 0.000 1.523 219 E CA 1.894 58.280 56.400 -0.023 0.000 1.794 219 E CB -0.430 29.280 29.700 0.016 0.000 1.792 219 E HN 0.376 nan 8.360 nan 0.000 0.471 220 Y N 0.162 120.481 120.300 0.031 0.000 2.365 220 Y HA 0.211 4.761 4.550 0.000 0.000 0.327 220 Y C -1.616 174.336 175.900 0.086 0.000 1.356 220 Y CA -0.385 57.748 58.100 0.054 0.000 1.331 220 Y CB 0.274 38.760 38.460 0.042 0.000 1.298 220 Y HN 0.385 nan 8.280 nan 0.000 0.456 221 Q N 5.588 125.115 119.800 -0.455 0.000 2.243 221 Q HA 0.434 4.774 4.340 0.000 0.000 0.252 221 Q C -1.148 174.442 176.000 -0.685 0.000 0.909 221 Q CA -0.819 54.762 55.803 -0.370 0.000 0.922 221 Q CB 1.854 30.483 28.738 -0.183 0.000 1.215 221 Q HN 0.478 nan 8.270 nan 0.000 0.427 222 K N 3.499 123.752 120.400 -0.246 0.000 2.579 222 K HA 0.365 4.685 4.320 0.000 0.000 0.250 222 K C -1.339 175.400 176.600 0.232 0.000 0.952 222 K CA -0.377 55.885 56.287 -0.041 0.000 0.857 222 K CB 0.811 33.435 32.500 0.208 0.000 1.123 222 K HN 0.602 nan 8.250 nan 0.000 0.433 223 I N 5.994 126.661 120.570 0.162 0.000 2.291 223 I HA 0.201 4.371 4.170 0.000 0.000 0.290 223 I C 0.035 176.371 176.117 0.365 0.000 1.050 223 I CA -0.623 60.796 61.300 0.198 0.000 1.245 223 I CB 0.280 38.318 38.000 0.063 0.000 1.405 223 I HN 0.467 nan 8.210 nan 0.000 0.478 224 F N 5.656 125.662 119.950 0.093 0.000 2.602 224 F HA 0.042 4.570 4.527 0.000 0.000 0.367 224 F C 1.070 176.917 175.800 0.078 0.000 1.126 224 F CA -0.433 57.627 58.000 0.101 0.000 1.321 224 F CB 0.407 39.494 39.000 0.145 0.000 1.094 224 F HN 0.407 nan 8.300 nan 0.000 0.594 225 K N 4.303 124.836 120.400 0.221 0.000 2.098 225 K HA 0.169 4.489 4.320 0.000 0.000 0.257 225 K C -1.816 174.882 176.600 0.164 0.000 0.999 225 K CA -1.502 54.872 56.287 0.145 0.000 0.924 225 K CB 0.539 33.088 32.500 0.081 0.000 1.028 225 K HN 0.194 nan 8.250 nan 0.000 0.466 226 P HA -0.288 nan 4.420 nan 0.000 0.217 226 P C 1.287 178.696 177.300 0.182 0.000 1.162 226 P CA 1.461 64.709 63.100 0.245 0.000 0.901 226 P CB 0.232 32.084 31.700 0.254 0.000 0.793 227 Q N 0.157 119.996 119.800 0.065 0.000 2.135 227 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 227 Q C 1.950 177.926 176.000 -0.039 0.000 0.981 227 Q CA 1.814 57.590 55.803 -0.045 0.000 0.856 227 Q CB -0.821 27.892 28.738 -0.041 0.000 0.902 227 Q HN 0.336 nan 8.270 nan 0.000 0.425 228 E N -0.515 119.691 120.200 0.009 0.000 2.150 228 E HA -0.123 4.227 4.350 0.000 0.000 0.193 228 E C 1.884 178.520 176.600 0.059 0.000 0.985 228 E CA 1.151 57.541 56.400 -0.016 0.000 0.814 228 E CB -0.086 29.566 29.700 -0.079 0.000 0.752 228 E HN 0.475 nan 8.360 nan 0.000 0.466 229 I N 1.057 121.713 120.570 0.143 0.000 2.500 229 I HA -0.192 3.978 4.170 0.000 0.000 0.252 229 I C 2.543 178.690 176.117 0.051 0.000 1.142 229 I CA 0.767 62.144 61.300 0.127 0.000 1.451 229 I CB -0.175 37.942 38.000 0.194 0.000 1.093 229 I HN 0.004 nan 8.210 nan 0.000 0.430 230 K N 1.192 121.592 120.400 0.000 0.000 2.057 230 K HA -0.197 4.123 4.320 0.000 0.000 0.207 230 K C 1.517 178.053 176.600 -0.107 0.000 1.049 230 K CA 1.700 57.899 56.287 -0.146 0.000 0.931 230 K CB 0.062 32.281 32.500 -0.469 0.000 0.714 230 K HN 0.207 nan 8.250 nan 0.000 0.440 231 D N 1.116 121.463 120.400 -0.089 0.000 2.077 231 D HA -0.184 4.456 4.640 0.000 0.000 0.197 231 D C 1.836 178.099 176.300 -0.062 0.000 0.983 231 D CA 0.990 54.944 54.000 -0.076 0.000 0.841 231 D CB -0.506 40.248 40.800 -0.075 0.000 0.992 231 D HN 0.199 nan 8.370 nan 0.000 0.450 232 I N 0.664 121.199 120.570 -0.059 0.000 2.479 232 I HA -0.231 3.939 4.170 0.000 0.000 0.258 232 I C 1.810 177.877 176.117 -0.084 0.000 1.165 232 I CA 0.860 62.118 61.300 -0.070 0.000 1.422 232 I CB -0.169 37.779 38.000 -0.088 0.000 1.087 232 I HN -0.064 nan 8.210 nan 0.000 0.441 233 L N -0.988 120.194 121.223 -0.069 0.000 2.179 233 L HA 0.002 4.342 4.340 0.000 0.000 0.208 233 L C 2.343 179.195 176.870 -0.030 0.000 1.096 233 L CA 1.197 56.010 54.840 -0.046 0.000 0.779 233 L CB -0.430 41.624 42.059 -0.008 0.000 0.922 233 L HN 0.099 nan 8.230 nan 0.000 0.443 234 V N -0.677 119.215 119.914 -0.037 0.000 2.407 234 V HA -0.162 3.958 4.120 0.000 0.000 0.245 234 V C 2.475 178.553 176.094 -0.026 0.000 1.041 234 V CA 1.078 63.359 62.300 -0.031 0.000 1.040 234 V CB -0.497 31.301 31.823 -0.041 0.000 0.671 234 V HN 0.346 nan 8.190 nan 0.000 0.455 235 K N 0.899 121.281 120.400 -0.030 0.000 2.057 235 K HA -0.115 4.205 4.320 0.000 0.000 0.207 235 K C 2.083 178.673 176.600 -0.016 0.000 1.049 235 K CA 1.852 58.126 56.287 -0.023 0.000 0.931 235 K CB -1.532 30.953 32.500 -0.025 0.000 0.714 235 K HN 0.674 nan 8.250 nan 0.000 0.440 236 T N -1.463 113.080 114.554 -0.019 0.000 3.155 236 T HA 0.132 4.482 4.350 0.000 0.000 0.264 236 T C 1.064 175.761 174.700 -0.005 0.000 1.160 236 T CA 0.551 62.645 62.100 -0.011 0.000 1.075 236 T CB -0.534 68.324 68.868 -0.016 0.000 0.921 236 T HN 0.383 nan 8.240 nan 0.000 0.533 237 G N 1.515 110.310 108.800 -0.008 0.000 2.401 237 G HA2 -0.140 3.820 3.960 0.000 0.000 0.283 237 G HA3 -0.140 3.820 3.960 0.000 0.000 0.283 237 G C 0.270 175.170 174.900 0.000 0.000 1.117 237 G CA 0.028 45.126 45.100 -0.004 0.000 1.051 237 G HN 0.557 nan 8.290 nan 0.000 0.510 238 I N -0.139 120.430 120.570 -0.000 0.000 4.390 238 I HA 0.067 4.237 4.170 0.000 0.000 0.334 238 I C 1.363 177.485 176.117 0.009 0.000 1.379 238 I CA 0.704 62.008 61.300 0.007 0.000 1.197 238 I CB -0.914 37.093 38.000 0.010 0.000 1.396 238 I HN 0.360 nan 8.210 nan 0.000 0.511 239 T N 0.000 114.555 114.554 0.001 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 239 T CB 0.000 68.868 68.868 0.000 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658