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 1n2c_1_E DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.486 177.584 -0.163 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.136 0.000 0.836 1 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 2 M N -0.504 118.956 119.600 -0.234 0.000 4.017 2 M HA -0.073 4.407 4.480 -0.000 0.000 0.157 2 M C -1.273 174.867 176.300 -0.266 0.000 1.527 2 M CA 0.969 56.137 55.300 -0.220 0.000 1.088 2 M CB -1.289 31.240 32.600 -0.119 0.000 1.344 2 M HN 0.728 nan 8.290 nan 0.000 0.227 3 R N 3.864 124.122 120.500 -0.403 0.000 2.388 3 R HA 0.530 4.870 4.340 -0.000 0.000 0.314 3 R C -0.709 175.453 176.300 -0.229 0.000 0.959 3 R CA -0.745 55.160 56.100 -0.324 0.000 0.851 3 R CB 1.568 31.596 30.300 -0.454 0.000 1.168 3 R HN 0.688 nan 8.270 nan 0.000 0.472 4 Q N 2.465 122.173 119.800 -0.154 0.000 2.296 4 Q HA 0.327 4.667 4.340 -0.000 0.000 0.257 4 Q C -0.638 175.325 176.000 -0.060 0.000 0.942 4 Q CA -0.288 55.434 55.803 -0.135 0.000 0.939 4 Q CB 1.471 30.164 28.738 -0.075 0.000 1.198 4 Q HN 0.575 nan 8.270 nan 0.000 0.429 5 C N 1.571 120.789 119.300 -0.137 0.000 2.614 5 C HA 0.922 5.382 4.460 -0.000 0.000 0.320 5 C C -0.151 174.952 174.990 0.188 0.000 1.200 5 C CA -0.822 58.192 59.018 -0.007 0.000 1.700 5 C CB 1.385 29.034 27.740 -0.152 0.000 2.275 5 C HN 0.861 nan 8.230 nan 0.000 0.492 6 A N 2.247 125.233 122.820 0.278 0.000 2.356 6 A HA 0.836 5.156 4.320 -0.000 0.000 0.310 6 A C -0.974 176.799 177.584 0.315 0.000 1.075 6 A CA -0.281 51.950 52.037 0.323 0.000 0.746 6 A CB 0.495 19.697 19.000 0.336 0.000 1.221 6 A HN 0.702 nan 8.150 nan 0.000 0.443 7 I N 2.306 122.983 120.570 0.177 0.000 2.354 7 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 7 I C -0.758 175.309 176.117 -0.083 0.000 0.989 7 I CA -0.327 61.071 61.300 0.164 0.000 1.188 7 I CB 0.335 38.429 38.000 0.157 0.000 1.342 7 I HN 0.663 nan 8.210 nan 0.000 0.457 8 Y N 2.882 123.243 120.300 0.102 0.000 2.669 8 Y HA 0.836 5.386 4.550 -0.000 0.000 0.335 8 Y C 0.652 176.580 175.900 0.046 0.000 1.116 8 Y CA -0.574 57.559 58.100 0.054 0.000 1.081 8 Y CB 2.500 40.979 38.460 0.032 0.000 1.297 8 Y HN 0.736 nan 8.280 nan 0.000 0.484 9 G N 0.841 109.769 108.800 0.214 0.000 2.336 9 G HA2 0.290 4.250 3.960 -0.000 0.000 0.300 9 G HA3 0.290 4.250 3.960 -0.000 0.000 0.300 9 G C -1.938 173.012 174.900 0.083 0.000 1.375 9 G CA -1.397 43.775 45.100 0.121 0.000 0.885 9 G HN 0.515 nan 8.290 nan 0.000 0.599 10 K N 0.383 120.821 120.400 0.064 0.000 2.527 10 K HA 0.463 4.783 4.320 -0.000 0.000 0.278 10 K C 1.097 177.715 176.600 0.031 0.000 0.981 10 K CA 0.828 57.147 56.287 0.054 0.000 1.009 10 K CB 0.086 32.616 32.500 0.051 0.000 0.895 10 K HN 1.360 nan 8.250 nan 0.000 0.493 11 G N 2.240 111.053 108.800 0.021 0.000 2.321 11 G HA2 0.322 4.282 3.960 -0.000 0.000 0.237 11 G HA3 0.322 4.282 3.960 -0.000 0.000 0.237 11 G C 0.855 175.752 174.900 -0.004 0.000 1.282 11 G CA -0.074 45.024 45.100 -0.002 0.000 0.886 11 G HN 1.308 nan 8.290 nan 0.000 0.528 12 G N 1.459 110.250 108.800 -0.015 0.000 2.200 12 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.267 12 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.267 12 G C 1.195 176.088 174.900 -0.012 0.000 0.993 12 G CA 0.723 45.813 45.100 -0.016 0.000 0.701 12 G HN 0.927 nan 8.290 nan 0.000 0.524 13 I N 0.345 120.912 120.570 -0.005 0.000 3.001 13 I HA 0.348 4.518 4.170 -0.000 0.000 0.268 13 I C 2.069 178.179 176.117 -0.011 0.000 1.267 13 I CA 1.722 63.020 61.300 -0.004 0.000 1.472 13 I CB -0.092 37.913 38.000 0.010 0.000 1.089 13 I HN 1.221 nan 8.210 nan 0.000 0.468 14 G N 0.156 108.948 108.800 -0.014 0.000 2.154 14 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.186 14 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.186 14 G C 1.209 176.098 174.900 -0.019 0.000 1.000 14 G CA 0.375 45.464 45.100 -0.018 0.000 0.664 14 G HN 0.473 nan 8.290 nan 0.000 0.513 15 K N 0.621 121.013 120.400 -0.014 0.000 2.001 15 K HA -0.110 4.210 4.320 -0.000 0.000 0.214 15 K C 2.318 178.892 176.600 -0.043 0.000 1.050 15 K CA 2.052 58.331 56.287 -0.014 0.000 0.934 15 K CB -0.733 31.764 32.500 -0.004 0.000 0.718 15 K HN 0.292 nan 8.250 nan 0.000 0.443 16 S N 1.204 116.874 115.700 -0.051 0.000 2.365 16 S HA -0.184 4.286 4.470 -0.000 0.000 0.221 16 S C 2.191 176.733 174.600 -0.096 0.000 1.037 16 S CA 2.176 60.336 58.200 -0.067 0.000 1.060 16 S CB -0.962 62.204 63.200 -0.057 0.000 0.974 16 S HN 0.495 nan 8.310 nan 0.000 0.427 17 T N 2.168 116.670 114.554 -0.088 0.000 2.665 17 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 17 T C 2.094 176.695 174.700 -0.167 0.000 1.035 17 T CA 1.911 63.942 62.100 -0.114 0.000 1.151 17 T CB -0.925 67.898 68.868 -0.075 0.000 0.862 17 T HN 0.482 nan 8.240 nan 0.000 0.438 18 T N 1.792 116.280 114.554 -0.109 0.000 2.708 18 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 18 T C 2.312 176.876 174.700 -0.227 0.000 1.037 18 T CA 1.703 63.739 62.100 -0.106 0.000 1.146 18 T CB -0.771 68.101 68.868 0.006 0.000 0.865 18 T HN 0.418 nan 8.240 nan 0.000 0.435 19 T N 2.452 116.882 114.554 -0.205 0.000 2.684 19 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 19 T C 2.191 176.674 174.700 -0.361 0.000 1.036 19 T CA 1.018 62.934 62.100 -0.307 0.000 1.148 19 T CB -0.301 68.442 68.868 -0.208 0.000 0.863 19 T HN 0.354 nan 8.240 nan 0.000 0.436 20 Q N 1.176 120.809 119.800 -0.278 0.000 2.014 20 Q HA -0.123 4.217 4.340 -0.000 0.000 0.207 20 Q C 2.395 178.189 176.000 -0.344 0.000 0.993 20 Q CA 1.283 56.927 55.803 -0.265 0.000 0.850 20 Q CB -0.571 28.039 28.738 -0.214 0.000 0.916 20 Q HN 0.584 nan 8.270 nan 0.000 0.417 21 N N 0.694 119.108 118.700 -0.476 0.000 2.120 21 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 21 N C 2.002 177.181 175.510 -0.551 0.000 1.024 21 N CA 0.760 53.403 53.050 -0.677 0.000 0.852 21 N CB -0.231 37.400 38.487 -1.427 0.000 1.003 21 N HN 0.103 nan 8.380 nan 0.000 0.424 22 L N 1.775 122.703 121.223 -0.492 0.000 1.990 22 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 22 L C 2.193 178.845 176.870 -0.362 0.000 1.072 22 L CA 1.502 56.129 54.840 -0.355 0.000 0.755 22 L CB -0.832 40.993 42.059 -0.390 0.000 0.889 22 L HN -0.112 nan 8.230 nan 0.000 0.432 23 V N 0.322 119.973 119.914 -0.439 0.000 2.332 23 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 23 V C 2.857 178.864 176.094 -0.146 0.000 1.055 23 V CA 1.670 63.767 62.300 -0.338 0.000 1.038 23 V CB -1.571 30.063 31.823 -0.315 0.000 0.651 23 V HN 0.668 nan 8.190 nan 0.000 0.450 24 A N 0.174 122.916 122.820 -0.131 0.000 1.892 24 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 24 A C 2.453 180.067 177.584 0.050 0.000 1.188 24 A CA 2.405 54.452 52.037 0.017 0.000 0.631 24 A CB -0.890 18.018 19.000 -0.153 0.000 0.822 24 A HN 0.609 nan 8.150 nan 0.000 0.447 25 A N -0.697 122.095 122.820 -0.047 0.000 1.933 25 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 25 A C 2.054 179.624 177.584 -0.023 0.000 1.175 25 A CA 1.590 53.617 52.037 -0.018 0.000 0.628 25 A CB -0.443 18.535 19.000 -0.036 0.000 0.814 25 A HN 0.400 nan 8.150 nan 0.000 0.444 26 L N -0.669 120.511 121.223 -0.071 0.000 2.017 26 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 26 L C 3.042 179.920 176.870 0.014 0.000 1.073 26 L CA 2.088 56.893 54.840 -0.059 0.000 0.745 26 L CB -1.749 40.236 42.059 -0.123 0.000 0.894 26 L HN 0.459 nan 8.230 nan 0.000 0.432 27 A N -0.546 122.291 122.820 0.029 0.000 1.902 27 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 27 A C 2.291 179.888 177.584 0.021 0.000 1.181 27 A CA 1.715 53.772 52.037 0.033 0.000 0.623 27 A CB -0.565 18.461 19.000 0.043 0.000 0.818 27 A HN 0.498 nan 8.150 nan 0.000 0.443 28 E N -0.648 119.585 120.200 0.055 0.000 2.204 28 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 28 E C 1.494 178.112 176.600 0.029 0.000 0.990 28 E CA 0.944 57.375 56.400 0.051 0.000 0.821 28 E CB -0.148 29.604 29.700 0.087 0.000 0.750 28 E HN 0.677 nan 8.360 nan 0.000 0.477 29 M N -0.586 119.031 119.600 0.028 0.000 2.568 29 M HA 0.131 4.611 4.480 -0.000 0.000 0.226 29 M C 0.970 177.292 176.300 0.036 0.000 1.148 29 M CA 0.631 55.948 55.300 0.030 0.000 1.007 29 M CB 0.762 33.380 32.600 0.029 0.000 1.651 29 M HN 0.262 nan 8.290 nan 0.000 0.488 30 G N 1.110 109.927 108.800 0.028 0.000 2.160 30 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.251 30 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.251 30 G C -0.157 174.774 174.900 0.052 0.000 1.008 30 G CA -0.057 45.060 45.100 0.027 0.000 0.724 30 G HN 0.358 nan 8.290 nan 0.000 0.514 31 K N 0.842 121.288 120.400 0.076 0.000 2.253 31 K HA 0.284 4.604 4.320 -0.000 0.000 0.277 31 K C 0.542 177.219 176.600 0.128 0.000 1.053 31 K CA -0.413 55.955 56.287 0.136 0.000 0.892 31 K CB 1.206 33.833 32.500 0.212 0.000 1.102 31 K HN 0.304 nan 8.250 nan 0.000 0.469 32 K N 2.279 122.747 120.400 0.112 0.000 2.383 32 K HA 0.213 4.533 4.320 -0.000 0.000 0.286 32 K C -0.200 176.487 176.600 0.146 0.000 1.051 32 K CA -0.196 56.146 56.287 0.091 0.000 0.974 32 K CB 0.703 33.236 32.500 0.056 0.000 0.968 32 K HN 0.203 nan 8.250 nan 0.000 0.475 33 V N 4.141 124.140 119.914 0.142 0.000 2.876 33 V HA 0.464 4.584 4.120 -0.000 0.000 0.312 33 V C -0.548 175.630 176.094 0.139 0.000 1.085 33 V CA -1.047 61.374 62.300 0.201 0.000 0.945 33 V CB 2.073 34.047 31.823 0.251 0.000 1.017 33 V HN 0.787 nan 8.190 nan 0.000 0.428 34 M N 4.558 124.249 119.600 0.153 0.000 2.464 34 M HA 0.715 5.195 4.480 -0.000 0.000 0.308 34 M C -1.823 174.546 176.300 0.115 0.000 1.127 34 M CA -0.645 54.715 55.300 0.099 0.000 0.913 34 M CB 2.057 34.699 32.600 0.071 0.000 1.689 34 M HN 0.765 nan 8.290 nan 0.000 0.445 35 I N 5.081 125.696 120.570 0.075 0.000 2.418 35 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 35 I C -1.681 174.462 176.117 0.044 0.000 1.008 35 I CA -0.774 60.570 61.300 0.073 0.000 1.104 35 I CB 1.561 39.587 38.000 0.044 0.000 1.264 35 I HN 0.496 nan 8.210 nan 0.000 0.438 36 V N 7.437 127.371 119.914 0.032 0.000 2.333 36 V HA 0.438 4.558 4.120 -0.000 0.000 0.274 36 V C 0.916 177.088 176.094 0.130 0.000 1.028 36 V CA -0.464 61.890 62.300 0.090 0.000 0.851 36 V CB 0.931 32.839 31.823 0.142 0.000 1.000 36 V HN 0.872 nan 8.190 nan 0.000 0.456 37 G N 3.046 111.904 108.800 0.097 0.000 2.364 37 G HA2 0.289 4.249 3.960 -0.000 0.000 0.267 37 G HA3 0.289 4.249 3.960 -0.000 0.000 0.267 37 G C 0.261 175.228 174.900 0.113 0.000 1.233 37 G CA -0.196 44.953 45.100 0.082 0.000 0.885 37 G HN 0.840 nan 8.290 nan 0.000 0.490 38 C N 2.902 122.268 119.300 0.111 0.000 2.557 38 C HA 0.312 4.772 4.460 -0.000 0.000 0.281 38 C C 0.220 175.288 174.990 0.130 0.000 1.490 38 C CA -0.970 58.135 59.018 0.146 0.000 1.771 38 C CB -1.285 26.551 27.740 0.161 0.000 2.887 38 C HN 0.708 nan 8.230 nan 0.000 0.527 39 D N 0.819 121.265 120.400 0.076 0.000 2.505 39 D HA 0.261 4.901 4.640 -0.000 0.000 0.249 39 D C -1.927 174.411 176.300 0.064 0.000 1.082 39 D CA -1.475 52.546 54.000 0.034 0.000 0.839 39 D CB 2.640 43.430 40.800 -0.017 0.000 1.317 39 D HN -0.127 nan 8.370 nan 0.000 0.497 40 P HA -0.129 nan 4.420 nan 0.000 0.217 40 P C -0.382 176.942 177.300 0.040 0.000 1.148 40 P CA 1.299 64.447 63.100 0.080 0.000 0.834 40 P CB 0.240 31.994 31.700 0.091 0.000 0.783 41 K N 0.317 120.730 120.400 0.021 0.000 2.285 41 K HA 0.432 4.752 4.320 -0.000 0.000 0.286 41 K C 0.152 176.756 176.600 0.006 0.000 1.072 41 K CA -0.495 55.797 56.287 0.007 0.000 0.913 41 K CB 0.835 33.332 32.500 -0.005 0.000 1.067 41 K HN -0.105 nan 8.250 nan 0.000 0.479 42 A N 4.095 126.919 122.820 0.006 0.000 3.052 42 A HA -0.025 4.295 4.320 -0.000 0.000 0.266 42 A C 0.468 178.049 177.584 -0.006 0.000 1.855 42 A CA -0.063 51.977 52.037 0.004 0.000 1.473 42 A CB -0.583 18.419 19.000 0.003 0.000 1.038 42 A HN 0.826 nan 8.150 nan 0.000 0.619 43 D N -0.679 119.714 120.400 -0.011 0.000 2.433 43 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 43 D C 0.785 177.067 176.300 -0.030 0.000 1.114 43 D CA 0.574 54.561 54.000 -0.022 0.000 0.837 43 D CB -0.236 40.549 40.800 -0.025 0.000 0.984 43 D HN 0.305 nan 8.370 nan 0.000 0.505 44 S N 0.054 115.741 115.700 -0.022 0.000 2.522 44 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 44 S C 1.693 176.270 174.600 -0.039 0.000 0.986 44 S CA 1.334 59.517 58.200 -0.028 0.000 0.929 44 S CB -0.046 63.151 63.200 -0.005 0.000 0.769 44 S HN 0.591 nan 8.310 nan 0.000 0.529 45 T N -1.460 113.072 114.554 -0.036 0.000 3.043 45 T HA 0.315 4.665 4.350 -0.000 0.000 0.272 45 T C 1.240 175.906 174.700 -0.058 0.000 0.990 45 T CA -0.468 61.604 62.100 -0.046 0.000 0.897 45 T CB 0.106 68.956 68.868 -0.031 0.000 1.111 45 T HN 0.175 nan 8.240 nan 0.000 0.529 46 R N 1.357 121.828 120.500 -0.049 0.000 2.094 46 R HA -0.010 4.330 4.340 -0.000 0.000 0.239 46 R C 1.924 178.196 176.300 -0.046 0.000 1.137 46 R CA 1.677 57.753 56.100 -0.041 0.000 0.943 46 R CB -0.671 29.610 30.300 -0.032 0.000 0.850 46 R HN 0.437 nan 8.270 nan 0.000 0.433 47 L N 0.549 121.734 121.223 -0.063 0.000 2.265 47 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 47 L C 2.077 178.900 176.870 -0.078 0.000 1.117 47 L CA 0.458 55.262 54.840 -0.060 0.000 0.782 47 L CB -0.263 41.728 42.059 -0.113 0.000 0.914 47 L HN 0.305 nan 8.230 nan 0.000 0.441 48 I N -0.537 119.954 120.570 -0.131 0.000 2.628 48 I HA -0.108 4.062 4.170 -0.000 0.000 0.255 48 I C 2.214 178.084 176.117 -0.411 0.000 1.119 48 I CA 1.152 62.347 61.300 -0.175 0.000 1.448 48 I CB -0.580 37.367 38.000 -0.089 0.000 1.133 48 I HN 0.208 nan 8.210 nan 0.000 0.438 49 L N -0.233 120.821 121.223 -0.282 0.000 2.492 49 L HA -0.013 4.327 4.340 -0.000 0.000 0.223 49 L C 0.535 177.254 176.870 -0.252 0.000 1.132 49 L CA 0.426 55.102 54.840 -0.272 0.000 0.850 49 L CB -0.742 41.253 42.059 -0.106 0.000 0.966 49 L HN 0.423 nan 8.230 nan 0.000 0.454 50 H N -1.523 117.550 119.070 0.006 0.000 2.958 50 H HA -0.173 4.383 4.556 -0.000 0.000 0.274 50 H C 0.321 175.647 175.328 -0.002 0.000 1.184 50 H CA 0.377 56.425 56.048 0.001 0.000 1.143 50 H CB -1.374 28.399 29.762 0.019 0.000 1.297 50 H HN 0.340 nan 8.280 nan 0.000 0.356 51 S N -0.462 115.273 115.700 0.058 0.000 2.565 51 S HA 0.261 4.731 4.470 -0.000 0.000 0.274 51 S C -1.399 173.204 174.600 0.004 0.000 1.144 51 S CA -1.130 57.090 58.200 0.033 0.000 0.849 51 S CB 1.544 64.766 63.200 0.036 0.000 1.103 51 S HN 0.246 nan 8.310 nan 0.000 0.455 52 K N 2.901 123.302 120.400 0.002 0.000 2.278 52 K HA 0.425 4.745 4.320 -0.000 0.000 0.289 52 K C 0.244 176.841 176.600 -0.005 0.000 1.080 52 K CA -0.130 56.154 56.287 -0.006 0.000 0.934 52 K CB 0.179 32.676 32.500 -0.005 0.000 1.093 52 K HN 0.757 nan 8.250 nan 0.000 0.459 53 A N 4.039 126.853 122.820 -0.009 0.000 2.540 53 A HA -0.008 4.312 4.320 -0.000 0.000 0.239 53 A C 0.834 178.414 177.584 -0.006 0.000 1.061 53 A CA 0.257 52.289 52.037 -0.008 0.000 0.758 53 A CB 0.292 19.286 19.000 -0.010 0.000 0.991 53 A HN 0.767 nan 8.150 nan 0.000 0.502 54 Q N 1.115 120.912 119.800 -0.006 0.000 2.350 54 Q HA 0.026 4.366 4.340 -0.000 0.000 0.225 54 Q C -0.289 175.704 176.000 -0.011 0.000 0.878 54 Q CA 0.345 56.143 55.803 -0.007 0.000 0.935 54 Q CB 0.030 28.764 28.738 -0.006 0.000 1.099 54 Q HN 0.840 nan 8.270 nan 0.000 0.527 55 N N 2.366 121.059 118.700 -0.011 0.000 2.971 55 N HA 0.019 4.759 4.740 -0.000 0.000 0.294 55 N C -0.587 174.910 175.510 -0.021 0.000 1.210 55 N CA 0.160 53.199 53.050 -0.017 0.000 1.157 55 N CB 0.306 38.786 38.487 -0.011 0.000 1.450 55 N HN 0.101 nan 8.380 nan 0.000 0.527 56 T N -2.568 111.970 114.554 -0.027 0.000 2.913 56 T HA 0.363 4.713 4.350 -0.000 0.000 0.287 56 T C 1.738 176.398 174.700 -0.068 0.000 1.008 56 T CA -0.812 61.270 62.100 -0.030 0.000 1.067 56 T CB 1.059 69.916 68.868 -0.018 0.000 0.996 56 T HN 0.143 nan 8.240 nan 0.000 0.513 57 I N 0.779 121.299 120.570 -0.084 0.000 2.118 57 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 57 I C 2.499 178.498 176.117 -0.197 0.000 1.070 57 I CA 1.476 62.660 61.300 -0.193 0.000 1.327 57 I CB -0.411 37.483 38.000 -0.176 0.000 1.034 57 I HN 0.587 nan 8.210 nan 0.000 0.405 58 M N 0.067 119.600 119.600 -0.112 0.000 2.077 58 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 58 M C 2.223 178.476 176.300 -0.078 0.000 1.070 58 M CA 1.764 57.010 55.300 -0.090 0.000 1.125 58 M CB -1.305 31.267 32.600 -0.046 0.000 1.339 58 M HN 0.135 nan 8.290 nan 0.000 0.409 59 E N -0.266 119.899 120.200 -0.058 0.000 2.085 59 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 59 E C 1.936 178.500 176.600 -0.059 0.000 0.994 59 E CA 1.474 57.846 56.400 -0.046 0.000 0.801 59 E CB -0.136 29.544 29.700 -0.032 0.000 0.743 59 E HN 0.201 nan 8.360 nan 0.000 0.453 60 M N -0.052 119.501 119.600 -0.079 0.000 2.117 60 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 60 M C 1.999 178.238 176.300 -0.101 0.000 1.065 60 M CA 1.649 56.898 55.300 -0.085 0.000 1.114 60 M CB -0.390 32.149 32.600 -0.103 0.000 1.361 60 M HN 0.163 nan 8.290 nan 0.000 0.408 61 A N -0.503 122.230 122.820 -0.145 0.000 1.883 61 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 61 A C 2.349 179.885 177.584 -0.080 0.000 1.186 61 A CA 2.168 54.120 52.037 -0.141 0.000 0.624 61 A CB -1.411 17.480 19.000 -0.181 0.000 0.822 61 A HN 0.560 nan 8.150 nan 0.000 0.444 62 A N -0.786 121.995 122.820 -0.066 0.000 1.908 62 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 62 A C 2.173 179.737 177.584 -0.034 0.000 1.181 62 A CA 2.659 54.670 52.037 -0.042 0.000 0.627 62 A CB -1.182 17.797 19.000 -0.035 0.000 0.818 62 A HN 0.811 nan 8.150 nan 0.000 0.445 63 E N -0.594 119.584 120.200 -0.036 0.000 2.077 63 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 63 E C 1.943 178.529 176.600 -0.023 0.000 0.989 63 E CA 1.753 58.137 56.400 -0.027 0.000 0.800 63 E CB -0.927 28.757 29.700 -0.027 0.000 0.746 63 E HN 1.153 nan 8.360 nan 0.000 0.452 64 A N -0.997 121.806 122.820 -0.029 0.000 2.337 64 A HA 0.551 4.871 4.320 -0.000 0.000 0.227 64 A C 2.019 179.593 177.584 -0.017 0.000 1.259 64 A CA 1.158 53.182 52.037 -0.020 0.000 0.870 64 A CB -0.745 18.242 19.000 -0.021 0.000 0.927 64 A HN 1.531 nan 8.150 nan 0.000 0.497 65 G N -0.461 108.327 108.800 -0.020 0.000 3.487 65 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.295 65 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.295 65 G C 0.456 175.345 174.900 -0.018 0.000 1.454 65 G CA 0.296 45.386 45.100 -0.015 0.000 1.039 65 G HN 0.883 nan 8.290 nan 0.000 0.624 66 T N 1.541 116.088 114.554 -0.010 0.000 2.909 66 T HA 0.465 4.815 4.350 -0.000 0.000 0.289 66 T C 1.734 176.426 174.700 -0.014 0.000 1.005 66 T CA 0.070 62.166 62.100 -0.006 0.000 1.084 66 T CB 1.963 70.835 68.868 0.008 0.000 0.975 66 T HN 0.812 nan 8.240 nan 0.000 0.509 67 V N 1.786 121.688 119.914 -0.020 0.000 2.568 67 V HA -0.150 3.970 4.120 -0.000 0.000 0.253 67 V C 2.506 178.630 176.094 0.049 0.000 1.072 67 V CA 1.716 63.987 62.300 -0.048 0.000 1.084 67 V CB -0.756 31.043 31.823 -0.039 0.000 0.676 67 V HN 0.965 nan 8.190 nan 0.000 0.469 68 E N 0.244 120.488 120.200 0.073 0.000 2.204 68 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 68 E C 1.354 178.011 176.600 0.096 0.000 0.990 68 E CA 1.253 57.715 56.400 0.102 0.000 0.821 68 E CB -0.001 29.736 29.700 0.062 0.000 0.750 68 E HN 0.632 nan 8.360 nan 0.000 0.477 69 D N 0.313 120.748 120.400 0.058 0.000 2.349 69 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 69 D C 0.358 176.692 176.300 0.056 0.000 1.029 69 D CA 0.058 54.086 54.000 0.046 0.000 0.879 69 D CB 0.107 40.918 40.800 0.019 0.000 0.906 69 D HN 0.151 nan 8.370 nan 0.000 0.528 70 L N 1.101 122.370 121.223 0.076 0.000 2.418 70 L HA 0.239 4.579 4.340 -0.000 0.000 0.265 70 L C -0.114 176.912 176.870 0.260 0.000 1.143 70 L CA 0.012 54.892 54.840 0.066 0.000 0.809 70 L CB 0.836 42.772 42.059 -0.205 0.000 1.124 70 L HN -0.216 nan 8.230 nan 0.000 0.456 71 E N 3.199 123.531 120.200 0.221 0.000 2.256 71 E HA 0.216 4.566 4.350 -0.000 0.000 0.268 71 E C 0.598 177.345 176.600 0.244 0.000 0.877 71 E CA -0.579 55.956 56.400 0.227 0.000 0.757 71 E CB 1.909 31.670 29.700 0.101 0.000 1.183 71 E HN 0.661 nan 8.360 nan 0.000 0.418 72 L N 2.207 123.565 121.223 0.226 0.000 2.030 72 L HA -0.361 3.979 4.340 -0.000 0.000 0.222 72 L C 1.784 178.712 176.870 0.096 0.000 1.082 72 L CA 1.903 56.838 54.840 0.159 0.000 0.785 72 L CB -0.319 41.745 42.059 0.010 0.000 0.895 72 L HN 0.687 nan 8.230 nan 0.000 0.439 73 E N -0.304 119.930 120.200 0.057 0.000 2.136 73 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 73 E C 1.700 178.321 176.600 0.035 0.000 1.019 73 E CA 1.767 58.187 56.400 0.034 0.000 0.819 73 E CB -0.271 29.444 29.700 0.024 0.000 0.739 73 E HN 0.556 nan 8.360 nan 0.000 0.458 74 D N -0.186 120.241 120.400 0.044 0.000 2.269 74 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 74 D C 1.886 178.197 176.300 0.018 0.000 0.963 74 D CA 1.434 55.450 54.000 0.025 0.000 0.864 74 D CB 0.319 41.129 40.800 0.018 0.000 0.936 74 D HN 0.318 nan 8.370 nan 0.000 0.505 75 V N -1.954 117.983 119.914 0.038 0.000 3.612 75 V HA 0.240 4.360 4.120 -0.000 0.000 0.268 75 V C 0.438 176.554 176.094 0.036 0.000 1.365 75 V CA -0.389 61.927 62.300 0.027 0.000 1.044 75 V CB 0.146 31.980 31.823 0.018 0.000 0.820 75 V HN -0.089 nan 8.190 nan 0.000 0.444 76 L N 2.394 123.643 121.223 0.043 0.000 2.257 76 L HA 0.790 5.130 4.340 -0.000 0.000 0.290 76 L C -0.493 176.384 176.870 0.012 0.000 1.044 76 L CA -0.161 54.695 54.840 0.027 0.000 0.810 76 L CB 0.726 42.799 42.059 0.023 0.000 1.193 76 L HN 0.175 nan 8.230 nan 0.000 0.425 77 K N 3.662 124.064 120.400 0.004 0.000 2.422 77 K HA 0.849 5.169 4.320 -0.000 0.000 0.251 77 K C -1.037 175.556 176.600 -0.011 0.000 0.933 77 K CA -0.286 55.999 56.287 -0.004 0.000 0.798 77 K CB 2.170 34.666 32.500 -0.007 0.000 1.238 77 K HN 0.662 nan 8.250 nan 0.000 0.428 78 A N 1.351 124.163 122.820 -0.014 0.000 2.306 78 A HA 0.793 5.113 4.320 -0.000 0.000 0.314 78 A C 0.199 177.762 177.584 -0.035 0.000 1.164 78 A CA 0.149 52.174 52.037 -0.020 0.000 0.822 78 A CB 0.917 19.908 19.000 -0.016 0.000 1.130 78 A HN 0.724 nan 8.150 nan 0.000 0.496 79 G N -0.452 108.318 108.800 -0.050 0.000 3.286 79 G HA2 0.431 4.391 3.960 -0.000 0.000 0.166 79 G HA3 0.431 4.391 3.960 -0.000 0.000 0.166 79 G C -0.397 174.478 174.900 -0.041 0.000 1.155 79 G CA -0.520 44.523 45.100 -0.094 0.000 0.871 79 G HN 0.800 nan 8.290 nan 0.000 0.637 80 Y N 1.318 121.511 120.300 -0.178 0.000 2.805 80 Y HA 0.269 4.819 4.550 -0.000 0.000 0.337 80 Y C 1.460 177.351 175.900 -0.015 0.000 1.252 80 Y CA 1.349 59.437 58.100 -0.020 0.000 1.515 80 Y CB 0.424 38.908 38.460 0.040 0.000 1.305 80 Y HN 1.263 nan 8.280 nan 0.000 0.600 81 G N 3.437 111.785 108.800 -0.753 0.000 2.269 81 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.277 81 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.277 81 G C 1.034 175.821 174.900 -0.189 0.000 1.008 81 G CA 0.900 45.690 45.100 -0.517 0.000 0.774 81 G HN 2.218 nan 8.290 nan 0.000 0.511 82 G N -2.701 106.023 108.800 -0.128 0.000 2.168 82 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.257 82 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.257 82 G C 0.519 175.403 174.900 -0.026 0.000 0.997 82 G CA 0.595 45.659 45.100 -0.060 0.000 0.708 82 G HN 1.663 nan 8.290 nan 0.000 0.520 83 V N 1.098 121.004 119.914 -0.015 0.000 2.485 83 V HA 0.188 4.308 4.120 -0.000 0.000 0.287 83 V C 1.051 177.148 176.094 0.006 0.000 1.022 83 V CA 0.272 62.581 62.300 0.015 0.000 1.067 83 V CB 0.856 32.698 31.823 0.032 0.000 0.967 83 V HN 0.378 nan 8.190 nan 0.000 0.479 84 K N 4.068 124.478 120.400 0.016 0.000 2.298 84 K HA 0.488 4.808 4.320 -0.000 0.000 0.280 84 K C -0.683 175.925 176.600 0.013 0.000 1.032 84 K CA -0.346 55.947 56.287 0.010 0.000 0.958 84 K CB 0.764 33.271 32.500 0.012 0.000 0.978 84 K HN 0.663 nan 8.250 nan 0.000 0.472 85 C N 2.419 121.721 119.300 0.004 0.000 2.498 85 C HA 0.643 5.103 4.460 -0.000 0.000 0.316 85 C C -0.489 174.509 174.990 0.013 0.000 1.209 85 C CA -0.875 58.146 59.018 0.006 0.000 1.518 85 C CB 1.028 28.760 27.740 -0.012 0.000 2.147 85 C HN 0.555 nan 8.230 nan 0.000 0.483 86 V N 1.697 121.627 119.914 0.026 0.000 2.925 86 V HA 0.637 4.757 4.120 -0.000 0.000 0.311 86 V C -0.955 175.167 176.094 0.046 0.000 1.104 86 V CA -0.547 61.777 62.300 0.039 0.000 0.954 86 V CB 2.068 33.926 31.823 0.057 0.000 1.022 86 V HN 0.800 nan 8.190 nan 0.000 0.427 87 E N 1.435 121.659 120.200 0.039 0.000 2.218 87 E HA 0.431 4.781 4.350 -0.000 0.000 0.263 87 E C -0.918 175.706 176.600 0.040 0.000 0.879 87 E CA -0.421 56.002 56.400 0.040 0.000 0.762 87 E CB 2.266 31.979 29.700 0.020 0.000 1.166 87 E HN 0.692 nan 8.360 nan 0.000 0.415 88 S N 1.327 117.066 115.700 0.065 0.000 2.533 88 S HA 0.253 4.723 4.470 -0.000 0.000 0.282 88 S C 0.749 175.371 174.600 0.036 0.000 1.304 88 S CA -0.241 57.993 58.200 0.058 0.000 1.063 88 S CB 0.941 64.197 63.200 0.093 0.000 0.881 88 S HN 0.601 nan 8.310 nan 0.000 0.493 89 G N 1.330 110.135 108.800 0.007 0.000 2.529 89 G HA2 0.577 4.537 3.960 -0.000 0.000 0.277 89 G HA3 0.577 4.537 3.960 -0.000 0.000 0.277 89 G C 0.162 175.079 174.900 0.027 0.000 1.383 89 G CA -0.139 44.963 45.100 0.004 0.000 1.050 89 G HN 1.059 nan 8.290 nan 0.000 0.526 90 G N -1.248 107.566 108.800 0.023 0.000 2.442 90 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 90 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 90 G C -3.133 171.785 174.900 0.030 0.000 1.564 90 G CA -0.557 44.568 45.100 0.041 0.000 0.828 90 G HN 0.623 nan 8.290 nan 0.000 0.571 91 P HA 0.328 nan 4.420 nan 0.000 0.276 91 P C -0.097 177.219 177.300 0.027 0.000 1.252 91 P CA -0.208 62.907 63.100 0.025 0.000 0.802 91 P CB 1.419 33.136 31.700 0.028 0.000 1.035 92 E N 1.083 121.294 120.200 0.019 0.000 2.409 92 E HA 0.138 4.488 4.350 -0.000 0.000 0.257 92 E C -1.969 174.644 176.600 0.021 0.000 1.150 92 E CA -1.370 55.040 56.400 0.016 0.000 0.942 92 E CB -0.755 28.951 29.700 0.011 0.000 0.979 92 E HN 0.376 nan 8.360 nan 0.000 0.447 93 P HA -0.044 nan 4.420 nan 0.000 0.265 93 P C 0.300 177.612 177.300 0.020 0.000 1.187 93 P CA 1.002 64.114 63.100 0.020 0.000 0.766 93 P CB 0.347 32.054 31.700 0.012 0.000 0.820 94 G N 0.279 109.094 108.800 0.025 0.000 2.143 94 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.248 94 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.248 94 G C -0.125 174.789 174.900 0.023 0.000 0.991 94 G CA 0.089 45.203 45.100 0.023 0.000 0.689 94 G HN 0.705 nan 8.290 nan 0.000 0.522 95 V N -1.365 118.565 119.914 0.026 0.000 3.178 95 V HA 0.842 4.962 4.120 -0.000 0.000 0.302 95 V C 0.898 177.008 176.094 0.027 0.000 1.262 95 V CA 1.214 63.528 62.300 0.022 0.000 1.030 95 V CB 1.713 33.545 31.823 0.016 0.000 1.074 95 V HN 2.376 nan 8.190 nan 0.000 0.438 96 G N 2.599 111.412 108.800 0.021 0.000 2.598 96 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 96 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 96 G C -0.037 174.878 174.900 0.026 0.000 1.302 96 G CA 0.168 45.279 45.100 0.020 0.000 0.903 96 G HN 2.124 nan 8.290 nan 0.000 0.575 97 C N 0.439 119.751 119.300 0.020 0.000 3.123 97 C HA 0.778 5.238 4.460 -0.000 0.000 0.284 97 C C 1.788 176.781 174.990 0.006 0.000 1.076 97 C CA 0.431 59.458 59.018 0.016 0.000 1.416 97 C CB -0.196 27.539 27.740 -0.007 0.000 1.841 97 C HN 2.088 nan 8.230 nan 0.000 0.501 98 A N 3.419 126.279 122.820 0.066 0.000 1.948 98 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 98 A C 2.252 179.784 177.584 -0.086 0.000 1.177 98 A CA 2.487 54.587 52.037 0.106 0.000 0.636 98 A CB -0.989 18.195 19.000 0.307 0.000 0.815 98 A HN 1.403 nan 8.150 nan 0.000 0.449 99 G N -0.263 108.340 108.800 -0.328 0.000 2.491 99 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 99 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 99 G C 1.696 176.345 174.900 -0.419 0.000 1.180 99 G CA 1.517 46.122 45.100 -0.825 0.000 0.774 99 G HN 0.557 nan 8.290 nan 0.000 0.562 100 R N 1.087 121.462 120.500 -0.209 0.000 2.105 100 R HA 0.018 4.358 4.340 -0.000 0.000 0.239 100 R C 2.659 178.904 176.300 -0.092 0.000 1.135 100 R CA 1.901 57.929 56.100 -0.121 0.000 0.967 100 R CB -1.267 28.992 30.300 -0.068 0.000 0.861 100 R HN 0.266 nan 8.270 nan 0.000 0.442 101 G N -0.269 108.485 108.800 -0.077 0.000 2.491 101 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 101 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 101 G C 1.473 176.359 174.900 -0.023 0.000 1.180 101 G CA 1.253 46.333 45.100 -0.034 0.000 0.774 101 G HN 0.255 nan 8.290 nan 0.000 0.562 102 V N 1.296 121.181 119.914 -0.049 0.000 2.287 102 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 102 V C 2.821 178.909 176.094 -0.011 0.000 1.053 102 V CA 1.731 64.027 62.300 -0.007 0.000 1.027 102 V CB -0.472 31.336 31.823 -0.026 0.000 0.646 102 V HN 0.423 nan 8.190 nan 0.000 0.447 103 I N 0.126 120.657 120.570 -0.064 0.000 2.118 103 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 103 I C 2.573 178.701 176.117 0.018 0.000 1.070 103 I CA 2.195 63.476 61.300 -0.032 0.000 1.327 103 I CB -0.890 37.078 38.000 -0.054 0.000 1.034 103 I HN 0.327 nan 8.210 nan 0.000 0.405 104 T N 0.794 115.357 114.554 0.014 0.000 2.708 104 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 104 T C 2.074 176.831 174.700 0.095 0.000 1.037 104 T CA 1.430 63.557 62.100 0.044 0.000 1.146 104 T CB -0.432 68.445 68.868 0.014 0.000 0.865 104 T HN 0.491 nan 8.240 nan 0.000 0.435 105 A N 1.983 124.850 122.820 0.077 0.000 1.865 105 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 105 A C 2.270 179.981 177.584 0.212 0.000 1.191 105 A CA 1.377 53.489 52.037 0.125 0.000 0.623 105 A CB -0.810 18.244 19.000 0.090 0.000 0.826 105 A HN 0.393 nan 8.150 nan 0.000 0.444 106 I N 0.685 121.362 120.570 0.179 0.000 2.208 106 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 106 I C 1.977 178.220 176.117 0.209 0.000 1.097 106 I CA 1.531 62.967 61.300 0.227 0.000 1.363 106 I CB -1.729 36.366 38.000 0.157 0.000 1.051 106 I HN 0.346 nan 8.210 nan 0.000 0.413 107 N N 0.739 119.533 118.700 0.156 0.000 2.166 107 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 107 N C 1.836 177.425 175.510 0.132 0.000 1.019 107 N CA 1.095 54.222 53.050 0.128 0.000 0.856 107 N CB -0.641 37.904 38.487 0.098 0.000 0.993 107 N HN 0.319 nan 8.380 nan 0.000 0.426 108 F N 2.034 121.998 119.950 0.023 0.000 2.046 108 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 108 F C 2.129 177.910 175.800 -0.032 0.000 1.123 108 F CA 1.229 59.227 58.000 -0.002 0.000 1.199 108 F CB -0.576 38.421 39.000 -0.005 0.000 0.972 108 F HN -0.084 nan 8.300 nan 0.000 0.474 109 L N 0.087 121.272 121.223 -0.063 0.000 2.013 109 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 109 L C 2.500 179.138 176.870 -0.386 0.000 1.073 109 L CA 1.950 56.597 54.840 -0.323 0.000 0.753 109 L CB -1.037 40.858 42.059 -0.273 0.000 0.890 109 L HN 0.222 nan 8.230 nan 0.000 0.432 110 E N 0.772 120.914 120.200 -0.097 0.000 2.049 110 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 110 E C 2.005 178.575 176.600 -0.049 0.000 1.007 110 E CA 1.885 58.331 56.400 0.076 0.000 0.809 110 E CB -0.049 29.762 29.700 0.186 0.000 0.749 110 E HN 0.445 nan 8.360 nan 0.000 0.450 111 E N -0.346 119.789 120.200 -0.108 0.000 2.106 111 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 111 E C 1.170 177.645 176.600 -0.208 0.000 0.984 111 E CA 0.942 57.266 56.400 -0.127 0.000 0.806 111 E CB 0.001 29.641 29.700 -0.100 0.000 0.750 111 E HN 0.258 nan 8.360 nan 0.000 0.458 112 E N 0.052 120.025 120.200 -0.379 0.000 2.365 112 E HA 0.060 4.410 4.350 -0.000 0.000 0.188 112 E C 1.080 177.518 176.600 -0.270 0.000 1.102 112 E CA 0.528 56.696 56.400 -0.387 0.000 0.927 112 E CB 0.383 29.680 29.700 -0.671 0.000 1.073 112 E HN 0.369 nan 8.360 nan 0.000 0.467 113 G N 1.800 110.479 108.800 -0.202 0.000 5.306 113 G HA2 -0.502 3.458 3.960 -0.000 0.000 0.318 113 G HA3 -0.502 3.458 3.960 -0.000 0.000 0.318 113 G C 1.185 175.962 174.900 -0.205 0.000 1.413 113 G CA 1.712 46.730 45.100 -0.137 0.000 0.981 113 G HN 0.878 nan 8.290 nan 0.000 0.788 114 A N -1.401 121.277 122.820 -0.238 0.000 1.520 114 A HA -0.396 3.924 4.320 -0.000 0.000 0.366 114 A C 1.851 179.321 177.584 -0.190 0.000 1.703 114 A CA 3.555 55.416 52.037 -0.293 0.000 1.083 114 A CB -1.857 16.824 19.000 -0.533 0.000 1.474 114 A HN 1.862 nan 8.150 nan 0.000 0.718 115 Y N 0.751 121.035 120.300 -0.028 0.000 2.165 115 Y HA 0.024 4.574 4.550 -0.000 0.000 0.286 115 Y C 1.571 177.453 175.900 -0.030 0.000 1.155 115 Y CA 1.197 59.280 58.100 -0.027 0.000 1.164 115 Y CB -0.535 37.918 38.460 -0.011 0.000 0.978 115 Y HN 0.682 nan 8.280 nan 0.000 0.513 116 E N 1.808 122.075 120.200 0.111 0.000 2.026 116 E HA -0.027 4.323 4.350 -0.000 0.000 0.249 116 E C -0.858 175.752 176.600 0.016 0.000 1.273 116 E CA 0.327 56.756 56.400 0.048 0.000 0.991 116 E CB -0.421 29.289 29.700 0.016 0.000 1.076 116 E HN 0.449 nan 8.360 nan 0.000 0.438 117 D N 1.175 121.588 120.400 0.021 0.000 4.243 117 D HA 0.034 4.674 4.640 -0.000 0.000 0.333 117 D C -1.097 175.206 176.300 0.004 0.000 1.611 117 D CA -0.254 53.750 54.000 0.007 0.000 0.979 117 D CB 0.753 41.558 40.800 0.008 0.000 1.457 117 D HN 0.375 nan 8.370 nan 0.000 0.646 118 D N 0.860 121.261 120.400 0.003 0.000 2.696 118 D HA 0.163 4.803 4.640 -0.000 0.000 0.269 118 D C -0.197 176.103 176.300 -0.001 0.000 1.319 118 D CA -0.100 53.898 54.000 -0.004 0.000 0.826 118 D CB 0.116 40.915 40.800 -0.003 0.000 1.086 118 D HN 0.171 nan 8.370 nan 0.000 0.481 119 L N 1.074 122.300 121.223 0.005 0.000 2.416 119 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 119 L C 1.299 178.150 176.870 -0.031 0.000 1.161 119 L CA -0.062 54.788 54.840 0.016 0.000 0.845 119 L CB 0.877 42.959 42.059 0.039 0.000 1.119 119 L HN -0.103 nan 8.230 nan 0.000 0.464 120 D N 2.157 122.554 120.400 -0.005 0.000 2.183 120 D HA 0.053 4.693 4.640 -0.000 0.000 0.205 120 D C -0.096 175.941 176.300 -0.437 0.000 0.962 120 D CA 1.508 55.423 54.000 -0.142 0.000 0.849 120 D CB 0.379 41.218 40.800 0.064 0.000 0.978 120 D HN 0.217 nan 8.370 nan 0.000 0.488 121 F N -0.281 119.675 119.950 0.009 0.000 2.613 121 F HA 0.358 4.885 4.527 -0.000 0.000 0.310 121 F C -0.528 175.230 175.800 -0.068 0.000 1.085 121 F CA -0.998 56.966 58.000 -0.060 0.000 0.945 121 F CB 2.309 41.344 39.000 0.058 0.000 1.298 121 F HN -0.441 nan 8.300 nan 0.000 0.455 122 V N 2.734 122.607 119.914 -0.069 0.000 2.525 122 V HA 0.426 4.546 4.120 -0.000 0.000 0.299 122 V C -1.243 174.644 176.094 -0.346 0.000 1.034 122 V CA -0.877 61.345 62.300 -0.130 0.000 0.863 122 V CB 1.747 33.440 31.823 -0.216 0.000 0.999 122 V HN 0.509 nan 8.190 nan 0.000 0.423 123 F N 3.930 123.799 119.950 -0.134 0.000 2.426 123 F HA 0.578 5.105 4.527 -0.000 0.000 0.348 123 F C -0.363 175.337 175.800 -0.167 0.000 1.124 123 F CA -0.610 57.334 58.000 -0.095 0.000 1.008 123 F CB 1.517 40.502 39.000 -0.025 0.000 1.139 123 F HN 0.396 nan 8.300 nan 0.000 0.452 124 Y N 1.831 122.232 120.300 0.167 0.000 2.477 124 Y HA 0.186 4.736 4.550 -0.000 0.000 0.349 124 Y C 0.175 176.087 175.900 0.021 0.000 0.977 124 Y CA -0.984 57.164 58.100 0.080 0.000 1.214 124 Y CB 0.403 38.878 38.460 0.025 0.000 1.124 124 Y HN 0.401 nan 8.280 nan 0.000 0.521 125 D N 3.787 124.269 120.400 0.138 0.000 2.468 125 D HA 0.229 4.869 4.640 -0.000 0.000 0.218 125 D C -0.538 175.739 176.300 -0.039 0.000 1.155 125 D CA -0.018 53.999 54.000 0.028 0.000 0.924 125 D CB 0.285 41.094 40.800 0.017 0.000 1.029 125 D HN 0.185 nan 8.370 nan 0.000 0.515 126 V N 3.863 123.661 119.914 -0.194 0.000 2.953 126 V HA 0.217 4.337 4.120 -0.000 0.000 0.304 126 V C 1.051 177.020 176.094 -0.208 0.000 1.073 126 V CA -0.965 61.180 62.300 -0.257 0.000 1.064 126 V CB 1.140 32.563 31.823 -0.667 0.000 1.047 126 V HN 0.477 nan 8.190 nan 0.000 0.478 127 L N 1.488 122.591 121.223 -0.200 0.000 2.464 127 L HA 0.510 4.850 4.340 -0.000 0.000 0.264 127 L C 1.418 178.191 176.870 -0.162 0.000 1.199 127 L CA 0.184 54.899 54.840 -0.208 0.000 0.818 127 L CB 0.056 41.910 42.059 -0.342 0.000 1.102 127 L HN 0.667 nan 8.230 nan 0.000 0.473 128 G N 0.652 109.389 108.800 -0.106 0.000 2.446 128 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 128 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 128 G C 1.031 175.916 174.900 -0.025 0.000 1.168 128 G CA 0.889 45.965 45.100 -0.038 0.000 0.771 128 G HN 0.927 nan 8.290 nan 0.000 0.551 129 D N -0.191 120.158 120.400 -0.086 0.000 2.144 129 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 129 D C 1.545 177.817 176.300 -0.046 0.000 0.978 129 D CA 1.061 55.024 54.000 -0.061 0.000 0.833 129 D CB -0.222 40.535 40.800 -0.072 0.000 0.961 129 D HN 0.078 nan 8.370 nan 0.000 0.470 130 V N 1.605 121.423 119.914 -0.160 0.000 5.889 130 V HA -0.235 3.885 4.120 -0.000 0.000 0.209 130 V C 1.180 177.376 176.094 0.170 0.000 0.681 130 V CA 0.590 62.899 62.300 0.014 0.000 0.547 130 V CB -1.061 30.890 31.823 0.213 0.000 0.309 130 V HN 0.158 nan 8.190 nan 0.000 0.471 131 V N 2.005 122.053 119.914 0.224 0.000 3.573 131 V HA 0.322 4.442 4.120 -0.000 0.000 0.270 131 V C 0.865 177.114 176.094 0.259 0.000 1.221 131 V CA 0.752 63.190 62.300 0.229 0.000 1.163 131 V CB -0.964 30.970 31.823 0.185 0.000 0.847 131 V HN 1.402 nan 8.190 nan 0.000 0.468 132 C N -2.785 116.721 119.300 0.343 0.000 3.320 132 C HA 0.812 5.272 4.460 -0.000 0.000 0.335 132 C C 1.873 176.943 174.990 0.135 0.000 1.430 132 C CA -0.228 58.895 59.018 0.174 0.000 1.271 132 C CB 1.000 28.783 27.740 0.073 0.000 1.609 132 C HN 0.322 nan 8.230 nan 0.000 0.457 133 G N 0.462 109.308 108.800 0.077 0.000 2.432 133 G HA2 0.173 4.133 3.960 -0.000 0.000 0.219 133 G HA3 0.173 4.133 3.960 -0.000 0.000 0.219 133 G C 1.427 176.335 174.900 0.014 0.000 1.135 133 G CA 1.438 46.596 45.100 0.096 0.000 0.767 133 G HN 1.434 nan 8.290 nan 0.000 0.550 134 G N 0.755 109.487 108.800 -0.113 0.000 2.476 134 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 134 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 134 G C 1.411 176.169 174.900 -0.237 0.000 1.164 134 G CA 0.735 45.684 45.100 -0.252 0.000 0.768 134 G HN 0.351 nan 8.290 nan 0.000 0.560 135 F N 1.379 121.352 119.950 0.039 0.000 2.771 135 F HA 0.308 4.835 4.527 0.000 0.000 0.299 135 F C 2.494 178.334 175.800 0.067 0.000 1.177 135 F CA 0.162 58.195 58.000 0.056 0.000 1.450 135 F CB 0.008 39.061 39.000 0.089 0.000 1.114 135 F HN 0.240 nan 8.300 nan 0.000 0.587 136 A N -1.113 121.763 122.820 0.095 0.000 2.308 136 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 136 A C 1.954 179.380 177.584 -0.263 0.000 1.216 136 A CA -0.016 51.938 52.037 -0.138 0.000 0.864 136 A CB -0.481 18.333 19.000 -0.311 0.000 0.902 136 A HN 0.225 nan 8.150 nan 0.000 0.499 137 M N 1.039 120.562 119.600 -0.129 0.000 2.089 137 M HA -0.096 4.384 4.480 -0.000 0.000 0.257 137 M C -1.138 175.005 176.300 -0.262 0.000 1.071 137 M CA 2.089 57.300 55.300 -0.150 0.000 1.096 137 M CB -0.973 31.572 32.600 -0.091 0.000 1.330 137 M HN 0.144 nan 8.290 nan 0.000 0.403 138 P HA -0.076 nan 4.420 nan 0.000 0.225 138 P C 1.284 178.337 177.300 -0.412 0.000 1.148 138 P CA 1.139 63.821 63.100 -0.697 0.000 0.779 138 P CB -0.237 31.018 31.700 -0.742 0.000 0.780 139 I N -1.917 118.461 120.570 -0.320 0.000 3.904 139 I HA 0.118 4.288 4.170 -0.000 0.000 0.333 139 I C 0.725 176.675 176.117 -0.277 0.000 1.361 139 I CA -0.389 60.725 61.300 -0.309 0.000 1.116 139 I CB 0.054 37.795 38.000 -0.431 0.000 1.028 139 I HN -0.179 nan 8.210 nan 0.000 0.398 140 R N 0.646 121.019 120.500 -0.210 0.000 2.649 140 R HA -0.006 4.334 4.340 -0.000 0.000 0.270 140 R C 1.399 177.696 176.300 -0.005 0.000 1.105 140 R CA -0.079 55.998 56.100 -0.038 0.000 1.193 140 R CB 0.578 30.861 30.300 -0.030 0.000 1.120 140 R HN 0.086 nan 8.270 nan 0.000 0.561 141 E N 1.310 121.533 120.200 0.039 0.000 2.239 141 E HA -0.340 4.010 4.350 -0.000 0.000 0.240 141 E C -0.300 176.297 176.600 -0.006 0.000 1.079 141 E CA 2.209 58.621 56.400 0.021 0.000 0.991 141 E CB -0.227 29.485 29.700 0.020 0.000 0.863 141 E HN 0.608 nan 8.360 nan 0.000 0.491 142 N N -0.387 118.302 118.700 -0.018 0.000 2.806 142 N HA 0.125 4.865 4.740 -0.000 0.000 0.315 142 N C -0.498 174.974 175.510 -0.063 0.000 1.738 142 N CA -0.530 52.500 53.050 -0.032 0.000 0.993 142 N CB 0.614 39.089 38.487 -0.020 0.000 1.324 142 N HN -0.009 nan 8.380 nan 0.000 0.493 143 K N 0.322 120.675 120.400 -0.080 0.000 3.690 143 K HA 0.478 4.798 4.320 -0.000 0.000 0.291 143 K C 0.186 176.759 176.600 -0.045 0.000 0.984 143 K CA -0.545 55.676 56.287 -0.110 0.000 1.581 143 K CB -0.721 31.652 32.500 -0.211 0.000 3.336 143 K HN 0.059 nan 8.250 nan 0.000 0.998 144 A N 1.860 124.676 122.820 -0.008 0.000 2.531 144 A HA 0.042 4.362 4.320 -0.000 0.000 0.236 144 A C 0.639 178.220 177.584 -0.006 0.000 1.062 144 A CA 0.386 52.460 52.037 0.062 0.000 0.760 144 A CB 0.139 19.205 19.000 0.110 0.000 0.995 144 A HN 0.395 nan 8.150 nan 0.000 0.501 145 Q N 0.170 119.965 119.800 -0.009 0.000 2.280 145 Q HA 0.105 4.445 4.340 -0.000 0.000 0.228 145 Q C -0.470 175.510 176.000 -0.033 0.000 0.857 145 Q CA 0.761 56.549 55.803 -0.024 0.000 0.939 145 Q CB 0.609 29.330 28.738 -0.029 0.000 1.114 145 Q HN 0.965 nan 8.270 nan 0.000 0.514 146 E N 0.202 120.384 120.200 -0.031 0.000 2.291 146 E HA 0.545 4.895 4.350 -0.000 0.000 0.276 146 E C -0.874 175.634 176.600 -0.155 0.000 0.896 146 E CA -0.403 55.928 56.400 -0.114 0.000 0.774 146 E CB 1.871 31.528 29.700 -0.071 0.000 1.227 146 E HN -0.082 nan 8.360 nan 0.000 0.413 147 I N 2.140 122.551 120.570 -0.265 0.000 2.525 147 I HA 0.416 4.586 4.170 -0.000 0.000 0.301 147 I C -1.070 174.795 176.117 -0.419 0.000 0.992 147 I CA -1.150 60.065 61.300 -0.142 0.000 1.162 147 I CB 1.055 39.034 38.000 -0.034 0.000 1.332 147 I HN 0.518 nan 8.210 nan 0.000 0.458 148 Y N 5.061 125.465 120.300 0.174 0.000 2.346 148 Y HA 0.514 5.064 4.550 -0.000 0.000 0.332 148 Y C -0.278 175.715 175.900 0.155 0.000 0.985 148 Y CA -0.567 57.622 58.100 0.148 0.000 1.112 148 Y CB 1.600 40.156 38.460 0.159 0.000 1.170 148 Y HN 0.293 nan 8.280 nan 0.000 0.447 149 I N 4.506 125.211 120.570 0.225 0.000 2.331 149 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 149 I C -0.484 175.723 176.117 0.150 0.000 0.998 149 I CA -0.910 60.496 61.300 0.176 0.000 1.267 149 I CB 0.964 39.026 38.000 0.104 0.000 1.386 149 I HN 0.247 nan 8.210 nan 0.000 0.476 150 V N 5.994 125.984 119.914 0.128 0.000 2.567 150 V HA 0.512 4.632 4.120 -0.000 0.000 0.289 150 V C 0.184 176.311 176.094 0.055 0.000 1.049 150 V CA -0.299 62.050 62.300 0.081 0.000 0.969 150 V CB 1.242 33.102 31.823 0.062 0.000 0.995 150 V HN 1.069 nan 8.190 nan 0.000 0.471 151 C N 1.942 121.258 119.300 0.026 0.000 3.249 151 C HA 0.921 5.381 4.460 -0.000 0.000 0.350 151 C C -0.335 174.645 174.990 -0.016 0.000 1.431 151 C CA -0.235 58.793 59.018 0.016 0.000 1.209 151 C CB 1.220 28.978 27.740 0.031 0.000 1.546 151 C HN 1.060 nan 8.230 nan 0.000 0.450 152 S N -0.748 114.947 115.700 -0.008 0.000 2.697 152 S HA 0.732 5.202 4.470 -0.000 0.000 0.289 152 S C 0.332 174.941 174.600 0.016 0.000 1.149 152 S CA 0.145 58.331 58.200 -0.023 0.000 0.850 152 S CB 1.093 64.275 63.200 -0.030 0.000 1.151 152 S HN 2.381 nan 8.310 nan 0.000 0.491 153 G N 0.032 108.852 108.800 0.034 0.000 3.340 153 G HA2 0.249 4.209 3.960 -0.000 0.000 0.240 153 G HA3 0.249 4.209 3.960 -0.000 0.000 0.240 153 G C -0.169 174.761 174.900 0.051 0.000 1.327 153 G CA -0.262 44.872 45.100 0.057 0.000 1.170 153 G HN 0.671 nan 8.290 nan 0.000 0.520 154 E N 0.345 120.569 120.200 0.040 0.000 2.197 154 E HA 0.168 4.518 4.350 -0.000 0.000 0.281 154 E C 1.145 177.775 176.600 0.050 0.000 0.995 154 E CA -0.821 55.603 56.400 0.039 0.000 0.808 154 E CB 1.614 31.330 29.700 0.027 0.000 1.093 154 E HN -0.027 nan 8.360 nan 0.000 0.394 155 M N 3.656 123.287 119.600 0.051 0.000 2.151 155 M HA -0.266 4.214 4.480 -0.000 0.000 0.256 155 M C 1.487 177.837 176.300 0.083 0.000 1.072 155 M CA 2.206 57.544 55.300 0.063 0.000 1.090 155 M CB -0.261 32.365 32.600 0.044 0.000 1.294 155 M HN 0.670 nan 8.290 nan 0.000 0.415 156 M N 0.040 119.672 119.600 0.053 0.000 2.080 156 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 156 M C 2.424 178.792 176.300 0.114 0.000 1.068 156 M CA 2.067 57.403 55.300 0.060 0.000 1.109 156 M CB -1.902 30.707 32.600 0.015 0.000 1.342 156 M HN 0.504 nan 8.290 nan 0.000 0.405 157 A N -0.048 122.819 122.820 0.078 0.000 1.933 157 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 157 A C 2.225 179.859 177.584 0.083 0.000 1.175 157 A CA 1.711 53.791 52.037 0.071 0.000 0.628 157 A CB -0.568 18.457 19.000 0.042 0.000 0.814 157 A HN 0.519 nan 8.150 nan 0.000 0.444 158 M N -2.470 117.183 119.600 0.087 0.000 2.132 158 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 158 M C 2.273 178.627 176.300 0.091 0.000 1.065 158 M CA 1.830 57.174 55.300 0.074 0.000 1.122 158 M CB -0.548 32.092 32.600 0.068 0.000 1.365 158 M HN 0.595 nan 8.290 nan 0.000 0.411 159 Y N 1.431 121.739 120.300 0.014 0.000 2.097 159 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 159 Y C 2.461 178.368 175.900 0.012 0.000 1.152 159 Y CA 1.911 60.019 58.100 0.013 0.000 1.136 159 Y CB -0.523 37.944 38.460 0.013 0.000 0.975 159 Y HN 0.166 nan 8.280 nan 0.000 0.498 160 A N 0.832 123.784 122.820 0.220 0.000 1.892 160 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 160 A C 2.460 180.040 177.584 -0.006 0.000 1.188 160 A CA 2.483 54.589 52.037 0.116 0.000 0.631 160 A CB -1.702 17.380 19.000 0.137 0.000 0.822 160 A HN 0.705 nan 8.150 nan 0.000 0.447 161 A N 0.049 122.873 122.820 0.008 0.000 1.883 161 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 161 A C 2.111 179.658 177.584 -0.062 0.000 1.186 161 A CA 1.938 53.970 52.037 -0.008 0.000 0.624 161 A CB -0.826 18.181 19.000 0.011 0.000 0.822 161 A HN 0.731 nan 8.150 nan 0.000 0.444 162 N N -0.245 118.391 118.700 -0.106 0.000 2.142 162 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 162 N C 1.855 177.243 175.510 -0.203 0.000 1.023 162 N CA 1.486 54.449 53.050 -0.146 0.000 0.852 162 N CB -0.385 38.004 38.487 -0.162 0.000 0.998 162 N HN 0.703 nan 8.380 nan 0.000 0.424 163 N N 0.806 119.316 118.700 -0.317 0.000 2.084 163 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 163 N C 2.047 177.469 175.510 -0.147 0.000 1.030 163 N CA 0.839 53.709 53.050 -0.301 0.000 0.849 163 N CB -0.037 38.214 38.487 -0.393 0.000 1.012 163 N HN 0.273 nan 8.380 nan 0.000 0.423 164 I N 0.758 121.263 120.570 -0.109 0.000 2.286 164 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 164 I C 2.288 178.335 176.117 -0.117 0.000 1.115 164 I CA 0.736 61.979 61.300 -0.095 0.000 1.392 164 I CB -0.292 37.669 38.000 -0.065 0.000 1.065 164 I HN 0.151 nan 8.210 nan 0.000 0.418 165 S N 0.843 116.482 115.700 -0.102 0.000 2.374 165 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 165 S C 1.904 176.457 174.600 -0.079 0.000 1.037 165 S CA 1.443 59.590 58.200 -0.089 0.000 1.024 165 S CB -0.257 62.898 63.200 -0.075 0.000 0.861 165 S HN 0.401 nan 8.310 nan 0.000 0.456 166 K N 0.750 121.101 120.400 -0.082 0.000 2.020 166 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 166 K C 2.450 179.024 176.600 -0.043 0.000 1.050 166 K CA 1.365 57.614 56.287 -0.064 0.000 0.929 166 K CB -0.754 31.703 32.500 -0.071 0.000 0.714 166 K HN 0.448 nan 8.250 nan 0.000 0.443 167 G N 1.555 110.331 108.800 -0.039 0.000 2.440 167 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 167 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 167 G C 1.523 176.460 174.900 0.062 0.000 1.154 167 G CA 0.890 45.996 45.100 0.010 0.000 0.767 167 G HN 0.171 nan 8.290 nan 0.000 0.552 168 I N 0.520 121.079 120.570 -0.018 0.000 2.208 168 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 168 I C 2.782 178.927 176.117 0.046 0.000 1.097 168 I CA 0.592 61.889 61.300 -0.004 0.000 1.363 168 I CB -0.397 37.544 38.000 -0.098 0.000 1.051 168 I HN 0.034 nan 8.210 nan 0.000 0.413 169 V N 1.311 121.223 119.914 -0.004 0.000 2.278 169 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 169 V C 2.537 178.612 176.094 -0.032 0.000 1.062 169 V CA 1.832 64.121 62.300 -0.019 0.000 1.038 169 V CB -0.864 30.938 31.823 -0.035 0.000 0.646 169 V HN 0.419 nan 8.190 nan 0.000 0.447 170 K N -0.528 119.834 120.400 -0.064 0.000 2.103 170 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 170 K C 1.941 178.385 176.600 -0.260 0.000 1.048 170 K CA 1.862 58.034 56.287 -0.190 0.000 0.930 170 K CB -0.798 31.524 32.500 -0.296 0.000 0.716 170 K HN 0.603 nan 8.250 nan 0.000 0.444 171 Y N 0.585 120.850 120.300 -0.058 0.000 2.397 171 Y HA 0.089 4.639 4.550 -0.000 0.000 0.292 171 Y C 2.486 178.354 175.900 -0.053 0.000 1.115 171 Y CA 0.653 58.719 58.100 -0.056 0.000 1.208 171 Y CB -0.444 37.976 38.460 -0.067 0.000 1.046 171 Y HN 0.033 nan 8.280 nan 0.000 0.552 172 A N 0.776 123.646 122.820 0.085 0.000 1.877 172 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 172 A C 1.976 179.563 177.584 0.005 0.000 1.186 172 A CA 2.027 54.081 52.037 0.028 0.000 0.620 172 A CB -0.651 18.350 19.000 0.002 0.000 0.822 172 A HN 0.415 nan 8.150 nan 0.000 0.443 173 N N 0.538 119.230 118.700 -0.014 0.000 2.244 173 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 173 N C 1.812 177.306 175.510 -0.028 0.000 1.016 173 N CA 1.667 54.701 53.050 -0.026 0.000 0.866 173 N CB -0.390 38.073 38.487 -0.041 0.000 0.980 173 N HN 0.633 nan 8.380 nan 0.000 0.430 174 S N -1.327 114.353 115.700 -0.032 0.000 2.558 174 S HA 0.285 4.755 4.470 -0.000 0.000 0.217 174 S C 1.156 175.756 174.600 -0.001 0.000 0.975 174 S CA 0.322 58.504 58.200 -0.030 0.000 0.912 174 S CB 0.476 63.638 63.200 -0.064 0.000 0.776 174 S HN 0.340 nan 8.310 nan 0.000 0.526 175 G N 1.199 110.007 108.800 0.014 0.000 3.354 175 G HA2 0.490 4.450 3.960 -0.000 0.000 0.174 175 G HA3 0.490 4.450 3.960 -0.000 0.000 0.174 175 G C 0.125 175.028 174.900 0.005 0.000 1.140 175 G CA 0.165 45.275 45.100 0.016 0.000 0.897 175 G HN 0.584 nan 8.290 nan 0.000 0.685 176 S N -1.073 114.629 115.700 0.003 0.000 2.817 176 S HA 0.277 4.747 4.470 -0.000 0.000 0.262 176 S C 0.205 174.797 174.600 -0.012 0.000 1.051 176 S CA -0.016 58.180 58.200 -0.007 0.000 1.185 176 S CB 0.478 63.671 63.200 -0.011 0.000 1.152 176 S HN 0.524 nan 8.310 nan 0.000 0.653 177 V N 3.949 123.858 119.914 -0.008 0.000 2.540 177 V HA 0.344 4.464 4.120 -0.000 0.000 0.297 177 V C 0.256 176.331 176.094 -0.031 0.000 1.024 177 V CA 0.174 62.461 62.300 -0.022 0.000 1.105 177 V CB -0.245 31.564 31.823 -0.022 0.000 0.938 177 V HN 0.368 nan 8.190 nan 0.000 0.482 178 R N 3.055 123.523 120.500 -0.053 0.000 2.854 178 R HA 0.551 4.891 4.340 -0.000 0.000 0.271 178 R C -0.984 175.246 176.300 -0.117 0.000 0.994 178 R CA -1.294 54.766 56.100 -0.067 0.000 0.945 178 R CB 1.921 32.190 30.300 -0.052 0.000 1.194 178 R HN 0.573 nan 8.270 nan 0.000 0.476 179 L N 1.734 122.888 121.223 -0.115 0.000 2.315 179 L HA 0.333 4.673 4.340 -0.000 0.000 0.283 179 L C 1.140 177.892 176.870 -0.196 0.000 1.089 179 L CA 0.592 55.336 54.840 -0.161 0.000 0.833 179 L CB 0.962 42.962 42.059 -0.098 0.000 1.170 179 L HN 0.861 nan 8.230 nan 0.000 0.442 180 G N 3.323 111.871 108.800 -0.420 0.000 2.394 180 G HA2 0.402 4.362 3.960 -0.000 0.000 0.215 180 G HA3 0.402 4.362 3.960 -0.000 0.000 0.215 180 G C 0.549 175.429 174.900 -0.034 0.000 1.165 180 G CA 0.656 45.551 45.100 -0.342 0.000 0.784 180 G HN 1.122 nan 8.290 nan 0.000 0.535 181 G N -1.634 107.160 108.800 -0.011 0.000 2.315 181 G HA2 0.401 4.361 3.960 -0.000 0.000 0.294 181 G HA3 0.401 4.361 3.960 -0.000 0.000 0.294 181 G C -1.749 173.271 174.900 0.201 0.000 1.300 181 G CA -0.986 44.205 45.100 0.152 0.000 0.843 181 G HN 0.310 nan 8.290 nan 0.000 0.527 182 L N 0.205 121.526 121.223 0.164 0.000 2.317 182 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 182 L C -0.352 176.607 176.870 0.149 0.000 1.024 182 L CA -0.841 54.084 54.840 0.141 0.000 0.810 182 L CB 1.910 44.017 42.059 0.081 0.000 1.240 182 L HN 0.352 nan 8.230 nan 0.000 0.427 183 I N 2.422 123.071 120.570 0.133 0.000 2.354 183 I HA 0.170 4.340 4.170 -0.000 0.000 0.286 183 I C -0.195 175.939 176.117 0.029 0.000 1.007 183 I CA -0.351 61.008 61.300 0.098 0.000 1.167 183 I CB 1.714 39.774 38.000 0.099 0.000 1.320 183 I HN 0.595 nan 8.210 nan 0.000 0.458 184 C N 6.250 125.536 119.300 -0.024 0.000 2.416 184 C HA 0.246 4.706 4.460 -0.000 0.000 0.355 184 C C 0.615 175.420 174.990 -0.308 0.000 1.211 184 C CA -0.413 58.523 59.018 -0.136 0.000 1.699 184 C CB -1.234 26.438 27.740 -0.112 0.000 2.310 184 C HN 0.774 nan 8.230 nan 0.000 0.539 185 N N 3.882 122.455 118.700 -0.212 0.000 2.521 185 N HA 0.156 4.896 4.740 -0.000 0.000 0.236 185 N C 0.100 175.432 175.510 -0.297 0.000 1.067 185 N CA 0.141 53.055 53.050 -0.226 0.000 0.939 185 N CB 0.695 39.125 38.487 -0.095 0.000 1.201 185 N HN 0.774 nan 8.380 nan 0.000 0.511 186 S N 2.746 118.123 115.700 -0.537 0.000 2.642 186 S HA -0.097 4.373 4.470 -0.000 0.000 0.308 186 S C 0.866 175.361 174.600 -0.175 0.000 1.255 186 S CA 0.396 58.322 58.200 -0.457 0.000 1.057 186 S CB 0.264 63.141 63.200 -0.539 0.000 0.785 186 S HN 0.722 nan 8.310 nan 0.000 0.500 187 R N 3.010 123.459 120.500 -0.086 0.000 2.668 187 R HA 0.207 4.547 4.340 -0.000 0.000 0.435 187 R C -0.201 176.102 176.300 0.004 0.000 1.059 187 R CA -0.208 55.871 56.100 -0.035 0.000 1.073 187 R CB -0.380 29.904 30.300 -0.028 0.000 1.401 187 R HN 0.845 nan 8.270 nan 0.000 0.590 188 N N 1.234 119.951 118.700 0.029 0.000 2.725 188 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 188 N C -0.726 174.818 175.510 0.056 0.000 1.031 188 N CA 1.850 54.935 53.050 0.059 0.000 0.720 188 N CB -1.274 37.237 38.487 0.039 0.000 0.930 188 N HN 0.532 nan 8.380 nan 0.000 0.543 189 T N -3.548 111.048 114.554 0.069 0.000 2.909 189 T HA 0.247 4.597 4.350 -0.000 0.000 0.289 189 T C 1.199 175.941 174.700 0.070 0.000 1.005 189 T CA -0.767 61.370 62.100 0.061 0.000 1.084 189 T CB 2.071 70.976 68.868 0.061 0.000 0.975 189 T HN -0.022 nan 8.240 nan 0.000 0.509 190 D N 1.733 122.165 120.400 0.054 0.000 2.469 190 D HA -0.178 4.462 4.640 -0.000 0.000 0.216 190 D C 1.142 177.475 176.300 0.055 0.000 1.104 190 D CA 1.659 55.688 54.000 0.048 0.000 0.950 190 D CB 0.026 40.851 40.800 0.040 0.000 1.283 190 D HN 0.593 nan 8.370 nan 0.000 0.502 191 R N 1.118 121.657 120.500 0.065 0.000 3.782 191 R HA 0.111 4.451 4.340 -0.000 0.000 0.291 191 R C 1.305 177.658 176.300 0.089 0.000 1.539 191 R CA -0.162 55.980 56.100 0.071 0.000 1.345 191 R CB 0.293 30.648 30.300 0.091 0.000 1.408 191 R HN 0.298 nan 8.270 nan 0.000 0.654 192 E N 1.961 122.225 120.200 0.107 0.000 2.055 192 E HA -0.307 4.043 4.350 -0.000 0.000 0.209 192 E C 1.421 178.129 176.600 0.180 0.000 1.036 192 E CA 2.320 58.822 56.400 0.169 0.000 0.849 192 E CB 0.173 30.042 29.700 0.281 0.000 0.767 192 E HN 0.485 nan 8.360 nan 0.000 0.461 193 D N 0.142 120.609 120.400 0.112 0.000 2.116 193 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 193 D C 1.647 177.954 176.300 0.012 0.000 0.998 193 D CA 1.728 55.731 54.000 0.005 0.000 0.836 193 D CB -0.672 39.951 40.800 -0.296 0.000 0.951 193 D HN 0.436 nan 8.370 nan 0.000 0.449 194 E N 0.484 120.695 120.200 0.019 0.000 2.051 194 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 194 E C 2.597 179.167 176.600 -0.050 0.000 0.991 194 E CA 0.548 56.970 56.400 0.037 0.000 0.799 194 E CB -0.146 29.650 29.700 0.160 0.000 0.748 194 E HN 0.299 nan 8.360 nan 0.000 0.449 195 L N 0.871 122.103 121.223 0.014 0.000 1.971 195 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 195 L C 2.481 179.295 176.870 -0.093 0.000 1.072 195 L CA 0.917 55.737 54.840 -0.033 0.000 0.758 195 L CB -0.450 41.643 42.059 0.057 0.000 0.889 195 L HN 0.216 nan 8.230 nan 0.000 0.433 196 I N -0.102 120.460 120.570 -0.013 0.000 2.163 196 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 196 I C 2.564 178.653 176.117 -0.046 0.000 1.085 196 I CA 1.796 63.093 61.300 -0.005 0.000 1.347 196 I CB -0.949 37.087 38.000 0.059 0.000 1.044 196 I HN 0.262 nan 8.210 nan 0.000 0.408 197 I N 0.992 121.529 120.570 -0.056 0.000 2.208 197 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 197 I C 2.788 178.809 176.117 -0.161 0.000 1.097 197 I CA 1.407 62.662 61.300 -0.075 0.000 1.363 197 I CB -0.502 37.462 38.000 -0.060 0.000 1.051 197 I HN 0.146 nan 8.210 nan 0.000 0.413 198 A N 0.851 123.475 122.820 -0.325 0.000 1.883 198 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 198 A C 2.268 179.675 177.584 -0.295 0.000 1.186 198 A CA 1.810 53.526 52.037 -0.535 0.000 0.624 198 A CB -0.897 17.341 19.000 -1.270 0.000 0.822 198 A HN 0.387 nan 8.150 nan 0.000 0.444 199 L N -0.246 120.852 121.223 -0.208 0.000 2.017 199 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 199 L C 2.713 179.540 176.870 -0.071 0.000 1.073 199 L CA 2.283 57.058 54.840 -0.107 0.000 0.745 199 L CB -1.007 41.014 42.059 -0.063 0.000 0.894 199 L HN 0.370 nan 8.230 nan 0.000 0.432 200 A N -0.214 122.571 122.820 -0.058 0.000 1.873 200 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 200 A C 2.102 179.667 177.584 -0.031 0.000 1.193 200 A CA 2.480 54.501 52.037 -0.027 0.000 0.629 200 A CB -1.215 17.780 19.000 -0.008 0.000 0.826 200 A HN 0.719 nan 8.150 nan 0.000 0.447 201 N N -0.590 118.080 118.700 -0.050 0.000 2.043 201 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 201 N C 1.794 177.284 175.510 -0.032 0.000 1.037 201 N CA 1.312 54.340 53.050 -0.038 0.000 0.851 201 N CB -0.133 38.325 38.487 -0.048 0.000 1.027 201 N HN 0.234 nan 8.380 nan 0.000 0.422 202 K N 1.110 121.482 120.400 -0.047 0.000 2.113 202 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 202 K C 1.917 178.502 176.600 -0.024 0.000 1.047 202 K CA 0.985 57.254 56.287 -0.030 0.000 0.928 202 K CB -0.420 32.059 32.500 -0.036 0.000 0.716 202 K HN 0.314 nan 8.250 nan 0.000 0.446 203 L N -0.986 120.220 121.223 -0.028 0.000 2.240 203 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 203 L C 1.345 178.203 176.870 -0.020 0.000 1.106 203 L CA 0.928 55.752 54.840 -0.026 0.000 0.793 203 L CB -0.220 41.822 42.059 -0.028 0.000 0.927 203 L HN 0.435 nan 8.230 nan 0.000 0.446 204 G N -0.507 108.284 108.800 -0.016 0.000 2.138 204 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.193 204 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.193 204 G C 0.241 175.138 174.900 -0.005 0.000 0.998 204 G CA 0.260 45.354 45.100 -0.010 0.000 0.668 204 G HN 0.275 nan 8.290 nan 0.000 0.516 205 T N -0.751 113.801 114.554 -0.003 0.000 2.708 205 T HA 0.757 5.107 4.350 -0.000 0.000 0.256 205 T C -0.008 174.704 174.700 0.021 0.000 0.946 205 T CA 0.749 62.855 62.100 0.009 0.000 1.039 205 T CB 1.231 70.103 68.868 0.006 0.000 1.557 205 T HN 0.847 nan 8.240 nan 0.000 0.576 206 Q N 0.138 119.964 119.800 0.043 0.000 2.528 206 Q HA 0.548 4.888 4.340 -0.000 0.000 0.289 206 Q C -1.027 175.018 176.000 0.073 0.000 1.091 206 Q CA -1.032 54.803 55.803 0.053 0.000 0.797 206 Q CB 1.796 30.575 28.738 0.069 0.000 1.466 206 Q HN 0.575 nan 8.270 nan 0.000 0.436 207 M N 3.337 122.981 119.600 0.073 0.000 2.495 207 M HA 0.180 4.660 4.480 -0.000 0.000 0.346 207 M C -0.063 176.310 176.300 0.121 0.000 1.251 207 M CA -0.424 54.931 55.300 0.091 0.000 1.249 207 M CB 0.282 32.927 32.600 0.075 0.000 1.229 207 M HN 0.857 nan 8.290 nan 0.000 0.450 208 I N 2.030 122.692 120.570 0.152 0.000 2.181 208 I HA -0.258 3.912 4.170 -0.000 0.000 0.247 208 I C 0.834 177.084 176.117 0.221 0.000 1.081 208 I CA 1.765 63.167 61.300 0.170 0.000 1.340 208 I CB -1.163 36.943 38.000 0.176 0.000 1.036 208 I HN 0.713 nan 8.210 nan 0.000 0.417 209 H N -2.413 116.702 119.070 0.075 0.000 3.024 209 H HA 0.322 4.878 4.556 -0.000 0.000 0.324 209 H C -1.426 173.972 175.328 0.116 0.000 1.347 209 H CA -0.978 55.118 56.048 0.080 0.000 1.182 209 H CB 1.221 31.003 29.762 0.032 0.000 1.889 209 H HN -0.138 nan 8.280 nan 0.000 0.528 210 F N 4.306 123.842 119.950 -0.690 0.000 2.366 210 F HA 0.506 5.033 4.527 -0.000 0.000 0.366 210 F C -1.192 174.328 175.800 -0.467 0.000 1.096 210 F CA -0.581 57.168 58.000 -0.419 0.000 1.060 210 F CB 0.617 39.429 39.000 -0.312 0.000 1.282 210 F HN 0.311 nan 8.300 nan 0.000 0.450 211 V N 8.423 128.084 119.914 -0.421 0.000 2.389 211 V HA 0.248 4.368 4.120 -0.000 0.000 0.264 211 V C -2.014 173.855 176.094 -0.375 0.000 1.049 211 V CA -1.644 60.497 62.300 -0.265 0.000 0.932 211 V CB 0.512 32.239 31.823 -0.159 0.000 1.011 211 V HN 0.598 nan 8.190 nan 0.000 0.475 212 P HA 0.184 nan 4.420 nan 0.000 0.271 212 P C -0.396 176.842 177.300 -0.103 0.000 1.218 212 P CA -0.502 62.562 63.100 -0.060 0.000 0.780 212 P CB 0.494 32.218 31.700 0.039 0.000 0.901 213 R N 2.647 123.108 120.500 -0.065 0.000 2.248 213 R HA 0.239 4.579 4.340 -0.000 0.000 0.328 213 R C -0.748 175.539 176.300 -0.022 0.000 1.067 213 R CA 0.129 56.199 56.100 -0.050 0.000 0.924 213 R CB -0.111 30.168 30.300 -0.037 0.000 1.013 213 R HN 0.352 nan 8.270 nan 0.000 0.454 214 D N 3.134 123.521 120.400 -0.022 0.000 2.696 214 D HA 0.160 4.800 4.640 -0.000 0.000 0.251 214 D C -0.180 176.119 176.300 -0.002 0.000 1.188 214 D CA -0.652 53.344 54.000 -0.007 0.000 0.876 214 D CB 1.521 42.315 40.800 -0.009 0.000 1.334 214 D HN 0.519 nan 8.370 nan 0.000 0.540 215 N N 1.675 120.373 118.700 -0.002 0.000 2.588 215 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 215 N C 1.733 177.232 175.510 -0.018 0.000 1.094 215 N CA 0.368 53.411 53.050 -0.011 0.000 0.921 215 N CB 0.240 38.722 38.487 -0.008 0.000 0.959 215 N HN 0.254 nan 8.380 nan 0.000 0.448 216 V N -0.371 119.545 119.914 0.003 0.000 2.407 216 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 216 V C 2.181 178.246 176.094 -0.050 0.000 1.055 216 V CA 1.098 63.402 62.300 0.008 0.000 1.049 216 V CB -0.464 31.402 31.823 0.072 0.000 0.662 216 V HN 0.127 nan 8.190 nan 0.000 0.455 217 V N -0.121 119.790 119.914 -0.006 0.000 2.282 217 V HA -0.388 3.732 4.120 -0.000 0.000 0.249 217 V C 2.451 178.493 176.094 -0.086 0.000 1.057 217 V CA 2.407 64.703 62.300 -0.006 0.000 1.032 217 V CB -0.817 31.036 31.823 0.049 0.000 0.645 217 V HN 0.608 nan 8.190 nan 0.000 0.447 218 Q N -0.557 119.193 119.800 -0.082 0.000 2.046 218 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 218 Q C 2.482 178.383 176.000 -0.166 0.000 0.975 218 Q CA 1.434 57.177 55.803 -0.100 0.000 0.836 218 Q CB -0.276 28.422 28.738 -0.066 0.000 0.896 218 Q HN 0.545 nan 8.270 nan 0.000 0.428 219 R N 0.352 120.731 120.500 -0.202 0.000 2.103 219 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 219 R C 2.250 178.169 176.300 -0.634 0.000 1.142 219 R CA 1.369 57.279 56.100 -0.317 0.000 0.960 219 R CB -0.386 29.768 30.300 -0.243 0.000 0.858 219 R HN 0.250 nan 8.270 nan 0.000 0.439 220 A N 0.746 123.123 122.820 -0.738 0.000 1.897 220 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 220 A C 2.026 179.398 177.584 -0.353 0.000 1.181 220 A CA 1.247 52.814 52.037 -0.784 0.000 0.620 220 A CB -0.418 18.314 19.000 -0.448 0.000 0.821 220 A HN 0.409 nan 8.150 nan 0.000 0.443 221 E N -0.026 120.029 120.200 -0.241 0.000 2.070 221 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 221 E C 1.823 178.348 176.600 -0.125 0.000 1.004 221 E CA 1.604 57.915 56.400 -0.148 0.000 0.805 221 E CB -0.193 29.438 29.700 -0.116 0.000 0.744 221 E HN 0.480 nan 8.360 nan 0.000 0.451 222 I N 1.064 121.549 120.570 -0.142 0.000 2.163 222 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 222 I C 1.952 178.021 176.117 -0.081 0.000 1.085 222 I CA 1.503 62.744 61.300 -0.099 0.000 1.347 222 I CB -0.986 36.955 38.000 -0.098 0.000 1.044 222 I HN 0.149 nan 8.210 nan 0.000 0.408 223 R N 0.944 121.378 120.500 -0.111 0.000 2.541 223 R HA 0.120 4.460 4.340 -0.000 0.000 0.245 223 R C 0.126 176.408 176.300 -0.031 0.000 1.154 223 R CA -0.140 55.930 56.100 -0.049 0.000 1.179 223 R CB -0.144 30.159 30.300 0.004 0.000 1.189 223 R HN 0.291 nan 8.270 nan 0.000 0.526 224 R N 0.003 120.484 120.500 -0.032 0.000 3.741 224 R HA -0.208 4.132 4.340 -0.000 0.000 0.292 224 R C -0.096 176.236 176.300 0.052 0.000 1.176 224 R CA 1.386 57.493 56.100 0.012 0.000 0.794 224 R CB -1.892 28.441 30.300 0.055 0.000 1.213 224 R HN 0.390 nan 8.270 nan 0.000 0.494 225 M N -3.370 116.220 119.600 -0.016 0.000 2.622 225 M HA 0.470 4.950 4.480 -0.000 0.000 0.276 225 M C -0.052 176.183 176.300 -0.108 0.000 1.265 225 M CA -1.012 54.279 55.300 -0.015 0.000 0.850 225 M CB 1.974 34.564 32.600 -0.017 0.000 1.720 225 M HN 0.023 nan 8.290 nan 0.000 0.465 226 T N -0.675 113.771 114.554 -0.179 0.000 2.898 226 T HA 0.287 4.637 4.350 -0.000 0.000 0.301 226 T C 1.188 175.801 174.700 -0.144 0.000 1.049 226 T CA -0.803 61.157 62.100 -0.233 0.000 1.095 226 T CB 1.089 69.746 68.868 -0.351 0.000 0.976 226 T HN 0.512 nan 8.240 nan 0.000 0.539 227 V N 2.203 122.061 119.914 -0.093 0.000 2.380 227 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 227 V C 2.562 178.697 176.094 0.068 0.000 1.063 227 V CA 1.486 63.824 62.300 0.063 0.000 1.055 227 V CB -0.921 31.006 31.823 0.173 0.000 0.657 227 V HN 0.806 nan 8.190 nan 0.000 0.455 228 I N 0.081 120.637 120.570 -0.023 0.000 2.127 228 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 228 I C 2.570 178.669 176.117 -0.030 0.000 1.075 228 I CA 2.220 63.511 61.300 -0.015 0.000 1.334 228 I CB -1.122 36.850 38.000 -0.047 0.000 1.040 228 I HN 0.518 nan 8.210 nan 0.000 0.405 229 E N 0.048 120.146 120.200 -0.169 0.000 2.072 229 E HA -0.278 4.072 4.350 -0.000 0.000 0.191 229 E C 2.415 179.016 176.600 0.002 0.000 0.985 229 E CA 1.095 57.423 56.400 -0.120 0.000 0.801 229 E CB -0.268 29.214 29.700 -0.363 0.000 0.750 229 E HN 0.469 nan 8.360 nan 0.000 0.452 230 Y N 0.624 120.862 120.300 -0.103 0.000 2.242 230 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 230 Y C 0.224 176.105 175.900 -0.032 0.000 1.137 230 Y CA 1.608 59.669 58.100 -0.064 0.000 1.181 230 Y CB 0.569 38.992 38.460 -0.062 0.000 0.989 230 Y HN -0.076 nan 8.280 nan 0.000 0.527 231 D N -1.685 118.714 120.400 -0.001 0.000 2.474 231 D HA 0.192 4.832 4.640 -0.000 0.000 0.234 231 D C -2.449 173.861 176.300 0.017 0.000 1.323 231 D CA -1.557 52.404 54.000 -0.065 0.000 0.915 231 D CB 1.113 41.888 40.800 -0.043 0.000 1.487 231 D HN -0.067 nan 8.370 nan 0.000 0.524 232 P HA -0.090 nan 4.420 nan 0.000 0.219 232 P C 1.070 178.385 177.300 0.026 0.000 1.146 232 P CA 0.801 63.919 63.100 0.029 0.000 0.808 232 P CB 0.411 32.128 31.700 0.028 0.000 0.779 233 K N -0.934 119.472 120.400 0.010 0.000 2.444 233 K HA 0.216 4.536 4.320 -0.000 0.000 0.193 233 K C 0.830 177.440 176.600 0.018 0.000 1.024 233 K CA -0.059 56.234 56.287 0.010 0.000 1.077 233 K CB -0.274 32.224 32.500 -0.003 0.000 0.833 233 K HN 0.058 nan 8.250 nan 0.000 0.517 234 A N 1.656 124.496 122.820 0.032 0.000 2.477 234 A HA 0.031 4.351 4.320 -0.000 0.000 0.246 234 A C 1.452 179.059 177.584 0.039 0.000 1.078 234 A CA -0.047 52.018 52.037 0.046 0.000 0.770 234 A CB 0.370 19.421 19.000 0.085 0.000 1.011 234 A HN 0.193 nan 8.150 nan 0.000 0.494 235 K N 0.961 121.378 120.400 0.028 0.000 2.074 235 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 235 K C 1.933 178.533 176.600 0.000 0.000 1.048 235 K CA 2.230 58.525 56.287 0.015 0.000 0.926 235 K CB -0.093 32.413 32.500 0.011 0.000 0.713 235 K HN 0.788 nan 8.250 nan 0.000 0.444 236 Q N 0.311 120.109 119.800 -0.004 0.000 2.181 236 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 236 Q C 1.688 177.662 176.000 -0.044 0.000 0.980 236 Q CA 1.882 57.644 55.803 -0.068 0.000 0.862 236 Q CB -0.334 28.390 28.738 -0.025 0.000 0.905 236 Q HN 0.432 nan 8.270 nan 0.000 0.429 237 A N 0.486 123.353 122.820 0.078 0.000 1.883 237 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 237 A C 1.852 179.485 177.584 0.083 0.000 1.186 237 A CA 1.867 53.989 52.037 0.142 0.000 0.624 237 A CB -0.861 18.200 19.000 0.103 0.000 0.822 237 A HN 0.458 nan 8.150 nan 0.000 0.444 238 D N -0.278 120.142 120.400 0.033 0.000 2.149 238 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 238 D C 1.918 178.210 176.300 -0.014 0.000 0.990 238 D CA 1.141 55.150 54.000 0.014 0.000 0.839 238 D CB -0.259 40.548 40.800 0.013 0.000 0.948 238 D HN 0.446 nan 8.370 nan 0.000 0.460 239 E N 0.004 120.174 120.200 -0.050 0.000 2.077 239 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 239 E C 2.190 178.689 176.600 -0.168 0.000 0.989 239 E CA 0.771 57.126 56.400 -0.075 0.000 0.800 239 E CB -0.387 29.225 29.700 -0.146 0.000 0.746 239 E HN 0.459 nan 8.360 nan 0.000 0.452 240 Y N 0.979 121.253 120.300 -0.044 0.000 2.200 240 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 240 Y C 2.512 178.328 175.900 -0.140 0.000 1.137 240 Y CA 0.954 58.994 58.100 -0.100 0.000 1.163 240 Y CB -0.324 38.087 38.460 -0.082 0.000 0.988 240 Y HN -0.018 nan 8.280 nan 0.000 0.518 241 R N -0.344 120.186 120.500 0.049 0.000 2.096 241 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 241 R C 2.470 178.724 176.300 -0.077 0.000 1.127 241 R CA 1.106 57.201 56.100 -0.009 0.000 0.968 241 R CB -0.592 29.712 30.300 0.007 0.000 0.861 241 R HN 0.320 nan 8.270 nan 0.000 0.440 242 A N 1.449 124.191 122.820 -0.131 0.000 1.858 242 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 242 A C 2.104 179.486 177.584 -0.338 0.000 1.190 242 A CA 1.156 53.066 52.037 -0.211 0.000 0.617 242 A CB -0.587 18.275 19.000 -0.230 0.000 0.827 242 A HN 0.251 nan 8.150 nan 0.000 0.443 243 L N -0.021 120.893 121.223 -0.515 0.000 2.043 243 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 243 L C 2.626 179.363 176.870 -0.221 0.000 1.075 243 L CA 2.369 56.957 54.840 -0.421 0.000 0.752 243 L CB -0.944 40.958 42.059 -0.262 0.000 0.891 243 L HN 0.376 nan 8.230 nan 0.000 0.432 244 A N -0.167 122.550 122.820 -0.172 0.000 1.865 244 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 244 A C 2.403 179.907 177.584 -0.133 0.000 1.191 244 A CA 2.138 54.076 52.037 -0.165 0.000 0.623 244 A CB -0.643 18.279 19.000 -0.130 0.000 0.826 244 A HN 0.548 nan 8.150 nan 0.000 0.444 245 R N -0.476 119.967 120.500 -0.095 0.000 2.083 245 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 245 R C 2.206 178.484 176.300 -0.037 0.000 1.137 245 R CA 1.478 57.549 56.100 -0.048 0.000 0.951 245 R CB -0.341 29.938 30.300 -0.035 0.000 0.851 245 R HN 0.371 nan 8.270 nan 0.000 0.434 246 K N 0.509 120.870 120.400 -0.066 0.000 2.044 246 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 246 K C 2.193 178.784 176.600 -0.015 0.000 1.049 246 K CA 1.326 57.595 56.287 -0.029 0.000 0.927 246 K CB -0.632 31.842 32.500 -0.042 0.000 0.713 246 K HN 0.092 nan 8.250 nan 0.000 0.443 247 V N 1.356 121.218 119.914 -0.087 0.000 2.343 247 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 247 V C 2.567 178.689 176.094 0.046 0.000 1.051 247 V CA 1.420 63.656 62.300 -0.108 0.000 1.036 247 V CB -0.488 31.175 31.823 -0.267 0.000 0.654 247 V HN -0.015 nan 8.190 nan 0.000 0.451 248 V N 0.268 120.203 119.914 0.034 0.000 2.343 248 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 248 V C 1.972 178.164 176.094 0.162 0.000 1.051 248 V CA 2.124 64.532 62.300 0.179 0.000 1.036 248 V CB -0.641 31.259 31.823 0.129 0.000 0.654 248 V HN 0.584 nan 8.190 nan 0.000 0.451 249 D N -0.489 119.970 120.400 0.099 0.000 2.349 249 D HA 0.018 4.658 4.640 -0.000 0.000 0.215 249 D C 0.843 177.201 176.300 0.097 0.000 1.016 249 D CA 0.066 54.118 54.000 0.087 0.000 0.870 249 D CB -0.308 40.528 40.800 0.060 0.000 0.917 249 D HN 0.388 nan 8.370 nan 0.000 0.524 250 N N 1.138 119.912 118.700 0.123 0.000 2.447 250 N HA 0.055 4.795 4.740 -0.000 0.000 0.263 250 N C 0.610 176.201 175.510 0.136 0.000 1.226 250 N CA 0.425 53.562 53.050 0.146 0.000 0.906 250 N CB 0.723 39.344 38.487 0.224 0.000 1.060 250 N HN 0.028 nan 8.380 nan 0.000 0.468 251 K N 2.715 123.177 120.400 0.102 0.000 2.440 251 K HA 0.188 4.508 4.320 -0.000 0.000 0.207 251 K C 0.243 176.881 176.600 0.064 0.000 1.112 251 K CA -0.119 56.214 56.287 0.076 0.000 1.036 251 K CB -0.240 32.294 32.500 0.057 0.000 0.935 251 K HN 0.505 nan 8.250 nan 0.000 0.564 252 L N 2.013 123.281 121.223 0.074 0.000 2.295 252 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 252 L C -0.816 176.076 176.870 0.038 0.000 1.079 252 L CA -0.953 53.919 54.840 0.054 0.000 0.830 252 L CB 0.070 42.165 42.059 0.059 0.000 1.200 252 L HN 0.258 nan 8.230 nan 0.000 0.438 253 L N 6.872 128.103 121.223 0.013 0.000 2.372 253 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 253 L C -0.516 176.342 176.870 -0.020 0.000 0.988 253 L CA -0.793 54.035 54.840 -0.019 0.000 0.833 253 L CB 1.818 43.867 42.059 -0.017 0.000 1.236 253 L HN 0.489 nan 8.230 nan 0.000 0.410 254 V N 0.312 120.207 119.914 -0.032 0.000 3.141 254 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 254 V C -0.329 175.745 176.094 -0.033 0.000 1.157 254 V CA -0.915 61.370 62.300 -0.025 0.000 1.041 254 V CB 2.527 34.339 31.823 -0.017 0.000 1.071 254 V HN 0.517 nan 8.190 nan 0.000 0.441 255 I N 2.334 122.888 120.570 -0.026 0.000 2.304 255 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 255 I C -2.245 173.855 176.117 -0.029 0.000 1.018 255 I CA -1.748 59.535 61.300 -0.028 0.000 1.260 255 I CB 1.538 39.525 38.000 -0.022 0.000 1.390 255 I HN 0.515 nan 8.210 nan 0.000 0.475 256 P HA -0.067 nan 4.420 nan 0.000 0.261 256 P C -0.699 176.581 177.300 -0.033 0.000 1.173 256 P CA 0.273 63.350 63.100 -0.037 0.000 0.760 256 P CB 0.275 31.947 31.700 -0.047 0.000 0.783 257 N N 3.332 122.014 118.700 -0.030 0.000 2.898 257 N HA 0.291 5.031 4.740 -0.000 0.000 0.245 257 N C -2.500 172.992 175.510 -0.030 0.000 1.185 257 N CA -2.037 50.998 53.050 -0.026 0.000 0.879 257 N CB 0.115 38.590 38.487 -0.019 0.000 1.157 257 N HN 0.193 nan 8.380 nan 0.000 0.503 258 P HA 0.063 nan 4.420 nan 0.000 0.269 258 P C -0.506 176.773 177.300 -0.034 0.000 1.217 258 P CA 0.036 63.109 63.100 -0.045 0.000 0.783 258 P CB 0.632 32.298 31.700 -0.055 0.000 0.898 259 I N -2.814 117.734 120.570 -0.036 0.000 2.797 259 I HA 0.610 4.780 4.170 -0.000 0.000 0.307 259 I C 0.162 176.268 176.117 -0.018 0.000 1.033 259 I CA -1.042 60.246 61.300 -0.019 0.000 1.071 259 I CB 2.036 40.031 38.000 -0.009 0.000 1.255 259 I HN 0.252 nan 8.210 nan 0.000 0.445 260 T N 0.450 115.004 114.554 -0.000 0.000 2.828 260 T HA 0.156 4.506 4.350 -0.000 0.000 0.290 260 T C 0.816 175.532 174.700 0.027 0.000 1.019 260 T CA -0.470 61.635 62.100 0.010 0.000 1.031 260 T CB 1.192 70.070 68.868 0.016 0.000 1.001 260 T HN 0.789 nan 8.240 nan 0.000 0.531 261 M N 1.036 120.665 119.600 0.048 0.000 2.106 261 M HA -0.114 4.366 4.480 -0.000 0.000 0.259 261 M C 1.651 177.995 176.300 0.074 0.000 1.068 261 M CA 1.751 57.104 55.300 0.089 0.000 1.100 261 M CB -1.176 31.494 32.600 0.117 0.000 1.351 261 M HN 0.739 nan 8.290 nan 0.000 0.404 262 D N -0.211 120.221 120.400 0.054 0.000 2.123 262 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 262 D C 1.889 178.218 176.300 0.049 0.000 0.992 262 D CA 1.686 55.714 54.000 0.046 0.000 0.833 262 D CB -0.305 40.517 40.800 0.035 0.000 0.954 262 D HN 0.588 nan 8.370 nan 0.000 0.455 263 E N 0.281 120.507 120.200 0.044 0.000 2.118 263 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 263 E C 2.168 178.804 176.600 0.059 0.000 0.992 263 E CA 0.328 56.755 56.400 0.046 0.000 0.804 263 E CB -0.074 29.646 29.700 0.034 0.000 0.741 263 E HN 0.111 nan 8.360 nan 0.000 0.458 264 L N 1.703 122.961 121.223 0.059 0.000 1.994 264 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 264 L C 2.061 178.982 176.870 0.085 0.000 1.071 264 L CA 1.839 56.722 54.840 0.072 0.000 0.745 264 L CB -0.356 41.755 42.059 0.087 0.000 0.892 264 L HN -0.024 nan 8.230 nan 0.000 0.431 265 E N -0.053 120.195 120.200 0.080 0.000 2.049 265 E HA -0.330 4.020 4.350 -0.000 0.000 0.198 265 E C 2.071 178.715 176.600 0.073 0.000 1.007 265 E CA 1.751 58.194 56.400 0.071 0.000 0.809 265 E CB -0.343 29.390 29.700 0.057 0.000 0.749 265 E HN 0.703 nan 8.360 nan 0.000 0.450 266 E N 0.821 121.064 120.200 0.071 0.000 2.070 266 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 266 E C 2.383 179.052 176.600 0.115 0.000 1.004 266 E CA 1.047 57.491 56.400 0.073 0.000 0.805 266 E CB -0.198 29.541 29.700 0.066 0.000 0.744 266 E HN 0.196 nan 8.360 nan 0.000 0.451 267 L N 0.568 121.883 121.223 0.154 0.000 2.046 267 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 267 L C 2.422 179.470 176.870 0.296 0.000 1.077 267 L CA 1.130 56.132 54.840 0.269 0.000 0.747 267 L CB -0.162 41.992 42.059 0.160 0.000 0.896 267 L HN 0.238 nan 8.230 nan 0.000 0.432 268 L N -0.983 120.343 121.223 0.170 0.000 2.042 268 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 268 L C 2.711 179.652 176.870 0.118 0.000 1.076 268 L CA 1.177 56.102 54.840 0.141 0.000 0.749 268 L CB -0.532 41.585 42.059 0.096 0.000 0.893 268 L HN 0.354 nan 8.230 nan 0.000 0.432 269 M N -0.701 118.949 119.600 0.083 0.000 2.117 269 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 269 M C 2.203 178.502 176.300 -0.003 0.000 1.065 269 M CA 1.663 56.985 55.300 0.037 0.000 1.114 269 M CB -0.976 31.637 32.600 0.022 0.000 1.361 269 M HN 0.319 nan 8.290 nan 0.000 0.408 270 E N -0.469 119.715 120.200 -0.028 0.000 2.107 270 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 270 E C 1.150 177.523 176.600 -0.379 0.000 0.982 270 E CA 0.976 57.229 56.400 -0.246 0.000 0.809 270 E CB 0.177 29.638 29.700 -0.399 0.000 0.756 270 E HN 0.451 nan 8.360 nan 0.000 0.459 271 F N -1.436 118.523 119.950 0.015 0.000 2.678 271 F HA 0.328 4.855 4.527 -0.000 0.000 0.305 271 F C 1.631 177.441 175.800 0.017 0.000 1.090 271 F CA 0.199 58.208 58.000 0.015 0.000 1.272 271 F CB 1.264 40.275 39.000 0.018 0.000 1.060 271 F HN 0.016 nan 8.300 nan 0.000 0.576 272 G N 0.798 109.692 108.800 0.156 0.000 3.324 272 G HA2 0.332 4.292 3.960 -0.000 0.000 0.251 272 G HA3 0.332 4.292 3.960 -0.000 0.000 0.251 272 G C 0.323 175.258 174.900 0.059 0.000 1.072 272 G CA -0.021 45.143 45.100 0.106 0.000 0.787 272 G HN 0.281 nan 8.290 nan 0.000 0.537 273 I N -3.400 117.191 120.570 0.035 0.000 2.740 273 I HA 0.878 5.048 4.170 -0.000 0.000 0.303 273 I C -0.366 175.755 176.117 0.007 0.000 1.044 273 I CA -1.319 59.990 61.300 0.015 0.000 1.064 273 I CB 1.952 39.953 38.000 0.002 0.000 1.249 273 I HN 0.027 nan 8.210 nan 0.000 0.433 274 M N 0.000 119.603 119.600 0.006 0.000 2.572 274 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 274 M CA 0.000 55.301 55.300 0.001 0.000 0.988 274 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 274 M HN 0.000 nan 8.290 nan 0.000 0.411