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 3e9r_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSX XXXSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVEX DATA SEQUENCE XXXXXXEEVL ATGAQRAELM QSWFEKIIEK LPKD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.554 174.600 -0.077 0.000 1.055 4 S CA 0.000 58.155 58.200 -0.074 0.000 1.107 4 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 5 V N 0.995 120.848 119.914 -0.101 0.000 2.539 5 V HA 0.883 5.004 4.120 0.001 0.000 0.292 5 V C 0.341 176.376 176.094 -0.098 0.000 1.045 5 V CA -0.312 61.936 62.300 -0.086 0.000 0.945 5 V CB 0.977 32.750 31.823 -0.083 0.000 0.993 5 V HN 0.872 nan 8.190 nan 0.000 0.464 6 T N 5.064 119.575 114.554 -0.072 0.000 2.867 6 T HA 0.334 4.684 4.350 0.001 0.000 0.297 6 T C 0.880 175.533 174.700 -0.078 0.000 0.989 6 T CA 0.634 62.692 62.100 -0.070 0.000 1.159 6 T CB 0.911 69.754 68.868 -0.041 0.000 0.928 6 T HN 1.363 nan 8.240 nan 0.000 0.538 7 A N 5.004 127.756 122.820 -0.114 0.000 2.958 7 A HA 0.154 4.474 4.320 0.001 0.000 0.247 7 A C 1.031 178.575 177.584 -0.066 0.000 1.679 7 A CA -0.697 51.252 52.037 -0.147 0.000 1.345 7 A CB -0.958 17.893 19.000 -0.249 0.000 1.013 7 A HN 0.919 nan 8.150 nan 0.000 0.641 8 N N -0.656 118.064 118.700 0.034 0.000 2.434 8 N HA 0.276 5.016 4.740 0.001 0.000 0.266 8 N C 0.907 176.580 175.510 0.272 0.000 1.223 8 N CA -0.756 52.389 53.050 0.157 0.000 0.972 8 N CB 0.684 39.217 38.487 0.078 0.000 1.207 8 N HN 0.056 nan 8.380 nan 0.000 0.525 9 I N 0.324 121.055 120.570 0.268 0.000 2.286 9 I HA -0.194 3.976 4.170 0.001 0.000 0.248 9 I C 1.992 178.148 176.117 0.065 0.000 1.115 9 I CA 1.509 62.892 61.300 0.139 0.000 1.392 9 I CB -0.526 37.377 38.000 -0.162 0.000 1.065 9 I HN 0.539 nan 8.210 nan 0.000 0.418 10 E N 0.578 120.803 120.200 0.041 0.000 2.072 10 E HA -0.137 4.213 4.350 0.001 0.000 0.190 10 E C 1.957 178.564 176.600 0.012 0.000 0.982 10 E CA 0.907 57.317 56.400 0.015 0.000 0.803 10 E CB -0.526 29.183 29.700 0.015 0.000 0.755 10 E HN 0.542 nan 8.360 nan 0.000 0.453 11 N N 0.435 119.149 118.700 0.023 0.000 2.171 11 N HA -0.093 4.647 4.740 0.001 0.000 0.184 11 N C 2.003 177.513 175.510 0.001 0.000 1.021 11 N CA 0.680 53.732 53.050 0.003 0.000 0.854 11 N CB -0.360 38.120 38.487 -0.013 0.000 0.994 11 N HN -0.019 nan 8.380 nan 0.000 0.426 12 V N 1.488 121.426 119.914 0.040 0.000 2.515 12 V HA -0.160 3.960 4.120 0.001 0.000 0.250 12 V C 2.167 178.265 176.094 0.007 0.000 1.058 12 V CA 1.373 63.706 62.300 0.055 0.000 1.064 12 V CB -0.327 31.608 31.823 0.186 0.000 0.675 12 V HN 0.293 nan 8.190 nan 0.000 0.461 13 K N -0.082 120.282 120.400 -0.060 0.000 2.097 13 K HA -0.138 4.182 4.320 0.001 0.000 0.205 13 K C 2.268 178.613 176.600 -0.425 0.000 1.050 13 K CA 1.178 57.277 56.287 -0.312 0.000 0.938 13 K CB -0.145 32.175 32.500 -0.301 0.000 0.718 13 K HN 0.421 nan 8.250 nan 0.000 0.442 14 K N 0.472 120.784 120.400 -0.146 0.000 2.057 14 K HA -0.110 4.211 4.320 0.001 0.000 0.207 14 K C 2.063 178.690 176.600 0.044 0.000 1.049 14 K CA 1.255 57.534 56.287 -0.012 0.000 0.931 14 K CB -0.085 32.433 32.500 0.030 0.000 0.714 14 K HN -0.052 nan 8.250 nan 0.000 0.440 15 V N 1.406 121.338 119.914 0.029 0.000 2.307 15 V HA -0.248 3.873 4.120 0.001 0.000 0.245 15 V C 2.394 178.565 176.094 0.129 0.000 1.045 15 V CA 1.996 64.351 62.300 0.093 0.000 1.024 15 V CB -0.774 31.112 31.823 0.105 0.000 0.651 15 V HN 0.344 nan 8.190 nan 0.000 0.449 16 A N -0.450 122.406 122.820 0.059 0.000 1.865 16 A HA -0.302 4.018 4.320 0.001 0.000 0.217 16 A C 2.014 179.676 177.584 0.130 0.000 1.191 16 A CA 2.356 54.438 52.037 0.075 0.000 0.623 16 A CB -1.096 17.914 19.000 0.017 0.000 0.826 16 A HN 0.730 nan 8.150 nan 0.000 0.444 17 H N -2.364 116.758 119.070 0.087 0.000 2.390 17 H HA -0.203 4.354 4.556 0.001 0.000 0.298 17 H C 2.228 177.587 175.328 0.051 0.000 1.106 17 H CA 1.241 57.322 56.048 0.055 0.000 1.297 17 H CB -0.154 29.639 29.762 0.051 0.000 1.375 17 H HN 0.671 nan 8.280 nan 0.000 0.509 18 H N 1.035 120.184 119.070 0.132 0.000 2.321 18 H HA -0.104 4.452 4.556 0.001 0.000 0.300 18 H C 2.276 177.619 175.328 0.025 0.000 1.087 18 H CA 1.567 57.656 56.048 0.068 0.000 1.319 18 H CB -0.030 29.768 29.762 0.060 0.000 1.379 18 H HN 0.321 nan 8.280 nan 0.000 0.501 19 I N 0.881 121.541 120.570 0.150 0.000 2.286 19 I HA -0.279 3.891 4.170 0.001 0.000 0.248 19 I C 2.398 178.451 176.117 -0.107 0.000 1.115 19 I CA 1.195 62.512 61.300 0.029 0.000 1.392 19 I CB -0.237 37.809 38.000 0.077 0.000 1.065 19 I HN 0.308 nan 8.210 nan 0.000 0.418 20 Q N 0.459 120.232 119.800 -0.045 0.000 2.437 20 Q HA -0.148 4.193 4.340 0.001 0.000 0.210 20 Q C 1.787 177.720 176.000 -0.112 0.000 0.972 20 Q CA 0.834 56.591 55.803 -0.077 0.000 0.903 20 Q CB 0.038 28.782 28.738 0.010 0.000 0.967 20 Q HN 0.470 nan 8.270 nan 0.000 0.486 21 K N -0.198 120.117 120.400 -0.141 0.000 2.361 21 K HA 0.059 4.380 4.320 0.001 0.000 0.196 21 K C 1.383 177.875 176.600 -0.180 0.000 1.039 21 K CA 0.427 56.613 56.287 -0.168 0.000 1.001 21 K CB 0.449 32.813 32.500 -0.226 0.000 0.795 21 K HN 0.160 nan 8.250 nan 0.000 0.495 22 L N -0.385 120.720 121.223 -0.198 0.000 2.556 22 L HA 0.109 4.449 4.340 0.001 0.000 0.226 22 L C 0.737 177.487 176.870 -0.200 0.000 1.089 22 L CA 0.183 54.919 54.840 -0.174 0.000 0.864 22 L CB 0.939 42.914 42.059 -0.141 0.000 1.067 22 L HN -0.032 nan 8.230 nan 0.000 0.477 23 T N -1.933 112.459 114.554 -0.270 0.000 2.923 23 T HA 0.226 4.576 4.350 0.001 0.000 0.311 23 T C 0.502 175.057 174.700 -0.242 0.000 1.183 23 T CA -0.143 61.773 62.100 -0.308 0.000 1.020 23 T CB 1.680 70.185 68.868 -0.604 0.000 1.165 23 T HN 0.037 nan 8.240 nan 0.000 0.482 24 S N 2.845 118.448 115.700 -0.160 0.000 2.556 24 S HA 0.341 4.811 4.470 0.001 0.000 0.216 24 S C 0.669 175.225 174.600 -0.074 0.000 0.970 24 S CA -0.340 57.799 58.200 -0.101 0.000 0.912 24 S CB -0.533 62.629 63.200 -0.064 0.000 0.790 24 S HN 0.682 nan 8.310 nan 0.000 0.504 25 I N 2.753 123.267 120.570 -0.093 0.000 2.471 25 I HA 0.152 4.323 4.170 0.001 0.000 0.286 25 I C -0.565 175.587 176.117 0.058 0.000 1.079 25 I CA -0.421 60.885 61.300 0.010 0.000 1.398 25 I CB 1.106 39.170 38.000 0.107 0.000 1.403 25 I HN -0.006 nan 8.210 nan 0.000 0.530 26 V N 9.081 129.043 119.914 0.079 0.000 2.304 26 V HA 0.240 4.360 4.120 0.001 0.000 0.269 26 V C -2.047 174.123 176.094 0.126 0.000 1.036 26 V CA -1.721 60.639 62.300 0.099 0.000 0.840 26 V CB 0.521 32.379 31.823 0.057 0.000 1.036 26 V HN 0.582 nan 8.190 nan 0.000 0.466 27 P HA 0.271 nan 4.420 nan 0.000 0.275 27 P C 0.172 177.518 177.300 0.076 0.000 1.227 27 P CA -0.185 62.993 63.100 0.131 0.000 0.781 27 P CB 1.116 32.892 31.700 0.128 0.000 0.906 28 E N 1.504 121.731 120.200 0.046 0.000 2.389 28 E HA 0.187 4.538 4.350 0.001 0.000 0.199 28 E C 0.303 176.910 176.600 0.011 0.000 0.978 28 E CA 0.259 56.675 56.400 0.026 0.000 0.912 28 E CB 0.214 29.923 29.700 0.016 0.000 0.907 28 E HN 0.399 nan 8.360 nan 0.000 0.494 29 I N 0.991 121.565 120.570 0.005 0.000 2.498 29 I HA 0.384 4.554 4.170 0.001 0.000 0.290 29 I C -0.047 176.062 176.117 -0.014 0.000 1.032 29 I CA -0.999 60.295 61.300 -0.010 0.000 1.073 29 I CB 2.190 40.177 38.000 -0.022 0.000 1.251 29 I HN -0.097 nan 8.210 nan 0.000 0.426 30 G N 6.607 115.401 108.800 -0.010 0.000 2.388 30 G HA2 0.809 4.769 3.960 0.001 0.000 0.330 30 G HA3 0.809 4.769 3.960 0.001 0.000 0.330 30 G C -0.869 174.038 174.900 0.012 0.000 1.142 30 G CA -0.413 44.679 45.100 -0.013 0.000 0.908 30 G HN 0.481 nan 8.290 nan 0.000 0.473 31 I N 1.867 122.449 120.570 0.019 0.000 2.499 31 I HA 0.347 4.518 4.170 0.001 0.000 0.288 31 I C -0.712 175.442 176.117 0.061 0.000 1.048 31 I CA -0.571 60.778 61.300 0.081 0.000 1.062 31 I CB 2.359 40.426 38.000 0.112 0.000 1.238 31 I HN 0.217 nan 8.210 nan 0.000 0.426 32 I N 5.830 126.447 120.570 0.079 0.000 2.354 32 I HA 0.319 4.489 4.170 0.001 0.000 0.286 32 I C -0.239 175.903 176.117 0.041 0.000 1.007 32 I CA -0.586 60.740 61.300 0.043 0.000 1.167 32 I CB 1.180 39.191 38.000 0.019 0.000 1.320 32 I HN 0.593 nan 8.210 nan 0.000 0.458 33 C N 3.858 123.162 119.300 0.007 0.000 2.388 33 C HA 0.806 5.266 4.460 0.001 0.000 0.362 33 C C 1.140 176.129 174.990 -0.002 0.000 1.266 33 C CA -0.696 58.306 59.018 -0.027 0.000 2.028 33 C CB 0.116 27.816 27.740 -0.066 0.000 2.440 33 C HN 0.881 nan 8.230 nan 0.000 0.547 34 G N 0.859 109.667 108.800 0.013 0.000 2.508 34 G HA2 0.404 4.365 3.960 0.001 0.000 0.278 34 G HA3 0.404 4.365 3.960 0.001 0.000 0.278 34 G C 0.189 175.133 174.900 0.074 0.000 1.389 34 G CA -0.330 44.809 45.100 0.065 0.000 1.050 34 G HN 1.079 nan 8.290 nan 0.000 0.522 35 S N -0.402 115.366 115.700 0.112 0.000 2.898 35 S HA 0.395 4.865 4.470 0.001 0.000 0.324 35 S C 1.320 175.959 174.600 0.064 0.000 1.171 35 S CA 0.778 59.039 58.200 0.101 0.000 1.288 35 S CB -1.074 62.193 63.200 0.111 0.000 1.490 35 S HN 2.218 nan 8.310 nan 0.000 0.570 36 G N 3.605 112.431 108.800 0.044 0.000 2.131 36 G HA2 -0.174 3.786 3.960 0.001 0.000 0.223 36 G HA3 -0.174 3.786 3.960 0.001 0.000 0.223 36 G C 0.257 175.168 174.900 0.017 0.000 0.990 36 G CA 0.199 45.316 45.100 0.027 0.000 0.671 36 G HN 0.708 nan 8.290 nan 0.000 0.521 37 L N 0.815 122.044 121.223 0.009 0.000 2.857 37 L HA 0.402 4.742 4.340 0.001 0.000 0.249 37 L C 1.871 178.714 176.870 -0.045 0.000 1.172 37 L CA 0.012 54.842 54.840 -0.018 0.000 0.980 37 L CB 0.312 42.355 42.059 -0.025 0.000 1.299 37 L HN 0.342 nan 8.230 nan 0.000 0.535 38 G N -0.382 108.401 108.800 -0.028 0.000 2.732 38 G HA2 0.052 4.012 3.960 0.001 0.000 0.244 38 G HA3 0.052 4.012 3.960 0.001 0.000 0.244 38 G C 0.730 175.607 174.900 -0.039 0.000 1.226 38 G CA 0.206 45.285 45.100 -0.035 0.000 0.860 38 G HN 0.336 nan 8.290 nan 0.000 0.583 39 K N -2.479 117.899 120.400 -0.037 0.000 3.596 39 K HA -0.250 4.070 4.320 0.001 0.000 0.295 39 K C 1.532 178.106 176.600 -0.043 0.000 1.230 39 K CA 1.981 58.250 56.287 -0.031 0.000 1.029 39 K CB -1.862 30.625 32.500 -0.022 0.000 1.303 39 K HN 1.217 nan 8.250 nan 0.000 0.442 40 L N -0.246 120.931 121.223 -0.077 0.000 2.933 40 L HA 0.663 5.004 4.340 0.001 0.000 0.258 40 L C 0.641 177.446 176.870 -0.109 0.000 1.253 40 L CA 1.238 55.995 54.840 -0.138 0.000 1.096 40 L CB -1.268 40.635 42.059 -0.261 0.000 1.432 40 L HN 0.752 nan 8.230 nan 0.000 0.418 41 A N -0.471 122.325 122.820 -0.040 0.000 1.331 41 A HA 0.462 4.782 4.320 0.001 0.000 0.223 41 A C -0.214 177.366 177.584 -0.007 0.000 1.297 41 A CA 0.321 52.356 52.037 -0.003 0.000 1.172 41 A CB -0.562 18.441 19.000 0.005 0.000 0.760 41 A HN 0.530 nan 8.150 nan 0.000 0.547 42 D N 0.896 121.297 120.400 0.001 0.000 3.007 42 D HA -0.016 4.624 4.640 0.001 0.000 0.345 42 D C 0.985 177.290 176.300 0.008 0.000 1.445 42 D CA 0.795 54.796 54.000 0.001 0.000 0.940 42 D CB -0.047 40.748 40.800 -0.008 0.000 1.707 42 D HN 0.856 nan 8.370 nan 0.000 0.377 43 G N 0.881 109.690 108.800 0.015 0.000 3.327 43 G HA2 0.252 4.213 3.960 0.001 0.000 0.240 43 G HA3 0.252 4.213 3.960 0.001 0.000 0.240 43 G C 0.739 175.652 174.900 0.023 0.000 1.222 43 G CA 0.118 45.230 45.100 0.020 0.000 0.871 43 G HN 0.091 nan 8.290 nan 0.000 0.525 44 V N 0.975 120.901 119.914 0.020 0.000 2.485 44 V HA 0.086 4.206 4.120 0.001 0.000 0.287 44 V C 0.750 176.860 176.094 0.026 0.000 1.022 44 V CA -0.146 62.168 62.300 0.024 0.000 1.067 44 V CB 0.832 32.668 31.823 0.020 0.000 0.967 44 V HN 0.369 nan 8.190 nan 0.000 0.479 45 K N 4.051 124.468 120.400 0.029 0.000 2.144 45 K HA 0.177 4.497 4.320 0.001 0.000 0.270 45 K C 0.077 176.696 176.600 0.033 0.000 1.005 45 K CA -0.501 55.803 56.287 0.027 0.000 0.932 45 K CB 0.527 33.042 32.500 0.025 0.000 1.021 45 K HN 0.772 nan 8.250 nan 0.000 0.462 46 D N 1.837 122.254 120.400 0.028 0.000 2.686 46 D HA -0.188 4.452 4.640 0.001 0.000 0.235 46 D C -0.653 175.671 176.300 0.041 0.000 1.160 46 D CA 1.127 55.145 54.000 0.029 0.000 0.645 46 D CB -0.781 40.036 40.800 0.027 0.000 1.039 46 D HN 0.675 nan 8.370 nan 0.000 0.423 47 K N -0.455 119.970 120.400 0.042 0.000 2.202 47 K HA 0.489 4.810 4.320 0.001 0.000 0.264 47 K C 0.161 176.800 176.600 0.064 0.000 1.010 47 K CA -0.475 55.849 56.287 0.061 0.000 0.940 47 K CB 1.354 33.882 32.500 0.048 0.000 0.983 47 K HN -0.031 nan 8.250 nan 0.000 0.475 48 I N 2.372 123.005 120.570 0.104 0.000 2.436 48 I HA 0.173 4.344 4.170 0.001 0.000 0.289 48 I C -0.650 175.548 176.117 0.135 0.000 1.010 48 I CA -0.584 60.772 61.300 0.093 0.000 1.098 48 I CB 1.608 39.649 38.000 0.067 0.000 1.266 48 I HN 0.727 nan 8.210 nan 0.000 0.434 49 T N 7.323 121.925 114.554 0.081 0.000 2.788 49 T HA 0.583 4.933 4.350 0.001 0.000 0.296 49 T C 0.179 174.916 174.700 0.063 0.000 1.009 49 T CA -0.233 61.908 62.100 0.069 0.000 0.949 49 T CB 0.783 69.664 68.868 0.023 0.000 0.946 49 T HN 0.267 nan 8.240 nan 0.000 0.453 50 I N 5.918 126.546 120.570 0.097 0.000 2.359 50 I HA 0.294 4.464 4.170 0.001 0.000 0.284 50 I C -2.341 173.795 176.117 0.031 0.000 1.018 50 I CA -2.661 58.684 61.300 0.076 0.000 1.173 50 I CB 1.490 39.564 38.000 0.123 0.000 1.326 50 I HN 0.248 nan 8.210 nan 0.000 0.462 51 P HA -0.029 nan 4.420 nan 0.000 0.266 51 P C 0.213 177.562 177.300 0.081 0.000 1.195 51 P CA 0.017 63.099 63.100 -0.030 0.000 0.768 51 P CB 0.349 32.048 31.700 -0.002 0.000 0.838 52 Y N 1.252 121.557 120.300 0.009 0.000 2.193 52 Y HA -0.209 4.342 4.550 0.001 0.000 0.285 52 Y C 2.496 178.448 175.900 0.087 0.000 1.166 52 Y CA 1.992 60.121 58.100 0.050 0.000 1.181 52 Y CB -2.305 36.304 38.460 0.248 0.000 0.976 52 Y HN 0.370 nan 8.280 nan 0.000 0.520 53 T N -2.237 112.460 114.554 0.238 0.000 2.946 53 T HA -0.164 4.186 4.350 0.001 0.000 0.271 53 T C 1.678 176.443 174.700 0.108 0.000 1.104 53 T CA 1.221 63.414 62.100 0.155 0.000 1.114 53 T CB -0.176 68.759 68.868 0.110 0.000 0.867 53 T HN 0.260 nan 8.240 nan 0.000 0.513 54 K N 0.169 120.632 120.400 0.106 0.000 2.400 54 K HA 0.274 4.595 4.320 0.001 0.000 0.194 54 K C 0.100 176.755 176.600 0.091 0.000 1.033 54 K CA 0.252 56.599 56.287 0.100 0.000 1.021 54 K CB 0.118 32.678 32.500 0.101 0.000 0.808 54 K HN 0.487 nan 8.250 nan 0.000 0.505 55 I N 2.679 123.276 120.570 0.045 0.000 2.359 55 I HA 0.200 4.371 4.170 0.001 0.000 0.284 55 I C -2.500 173.560 176.117 -0.096 0.000 1.018 55 I CA -2.612 58.650 61.300 -0.064 0.000 1.173 55 I CB 1.387 39.384 38.000 -0.006 0.000 1.326 55 I HN -0.267 nan 8.210 nan 0.000 0.462 56 P HA 0.051 nan 4.420 nan 0.000 0.261 56 P C 0.119 177.376 177.300 -0.071 0.000 1.183 56 P CA 0.568 63.568 63.100 -0.167 0.000 0.761 56 P CB 0.246 31.802 31.700 -0.241 0.000 0.785 57 N N -0.863 117.822 118.700 -0.026 0.000 2.967 57 N HA -0.238 4.502 4.740 0.001 0.000 0.218 57 N C -0.052 175.431 175.510 -0.046 0.000 0.870 57 N CA 0.062 53.090 53.050 -0.037 0.000 1.030 57 N CB -1.374 37.086 38.487 -0.045 0.000 1.027 57 N HN 0.345 nan 8.380 nan 0.000 0.603 58 F N 2.745 122.618 119.950 -0.128 0.000 2.518 58 F HA 0.239 4.767 4.527 0.001 0.000 0.359 58 F C -1.759 173.919 175.800 -0.204 0.000 1.118 58 F CA -1.371 56.524 58.000 -0.174 0.000 1.287 58 F CB 0.560 39.484 39.000 -0.127 0.000 1.132 58 F HN -0.131 nan 8.300 nan 0.000 0.587 59 P HA 0.062 nan 4.420 nan 0.000 0.270 59 P C -1.437 175.847 177.300 -0.027 0.000 1.223 59 P CA -0.111 62.629 63.100 -0.600 0.000 0.785 59 P CB 0.489 31.219 31.700 -1.616 0.000 0.923 60 Q N 0.355 120.267 119.800 0.187 0.000 2.337 60 Q HA 0.346 4.686 4.340 0.001 0.000 0.266 60 Q C -0.258 176.057 176.000 0.526 0.000 1.023 60 Q CA -0.388 55.656 55.803 0.402 0.000 0.829 60 Q CB 1.432 30.331 28.738 0.269 0.000 1.306 60 Q HN 0.325 nan 8.270 nan 0.000 0.449 61 T N 1.513 116.340 114.554 0.456 0.000 2.860 61 T HA 0.181 4.531 4.350 0.001 0.000 0.299 61 T C 0.870 175.729 174.700 0.264 0.000 1.045 61 T CA -0.122 62.151 62.100 0.288 0.000 1.071 61 T CB 0.545 69.501 68.868 0.147 0.000 0.985 61 T HN 0.716 nan 8.240 nan 0.000 0.537 68 G N 1.831 110.448 108.800 -0.305 0.000 2.699 68 G HA2 0.494 4.455 3.960 0.001 0.000 0.246 68 G HA3 0.494 4.455 3.960 0.001 0.000 0.246 68 G C -0.538 173.701 174.900 -1.100 0.000 1.219 68 G CA -0.019 44.656 45.100 -0.708 0.000 0.866 68 G HN 0.387 nan 8.290 nan 0.000 0.572 69 N N -0.986 117.166 118.700 -0.915 0.000 2.242 69 N HA 0.332 5.072 4.740 0.001 0.000 0.292 69 N C -1.562 173.803 175.510 -0.241 0.000 1.125 69 N CA -0.663 52.072 53.050 -0.526 0.000 0.783 69 N CB 2.414 40.762 38.487 -0.232 0.000 1.558 69 N HN 0.187 nan 8.380 nan 0.000 0.472 70 L N 1.931 123.144 121.223 -0.018 0.000 2.264 70 L HA 0.542 4.882 4.340 0.001 0.000 0.289 70 L C -0.517 176.355 176.870 0.003 0.000 1.044 70 L CA -0.295 54.564 54.840 0.032 0.000 0.807 70 L CB 0.499 42.616 42.059 0.098 0.000 1.192 70 L HN 0.450 nan 8.230 nan 0.000 0.425 71 I N 4.854 125.351 120.570 -0.121 0.000 2.362 71 I HA 0.344 4.514 4.170 0.001 0.000 0.289 71 I C -0.795 175.221 176.117 -0.169 0.000 0.994 71 I CA -0.289 60.982 61.300 -0.049 0.000 1.158 71 I CB 0.956 38.931 38.000 -0.042 0.000 1.315 71 I HN 0.315 nan 8.210 nan 0.000 0.451 72 F N 3.927 123.881 119.950 0.006 0.000 2.450 72 F HA 0.865 5.392 4.527 0.001 0.000 0.332 72 F C 0.858 176.664 175.800 0.009 0.000 1.093 72 F CA -0.238 57.768 58.000 0.011 0.000 1.003 72 F CB 1.997 41.001 39.000 0.007 0.000 1.151 72 F HN 0.547 nan 8.300 nan 0.000 0.474 73 G N 0.339 109.241 108.800 0.170 0.000 2.356 73 G HA2 0.450 4.410 3.960 0.001 0.000 0.281 73 G HA3 0.450 4.410 3.960 0.001 0.000 0.281 73 G C -1.505 173.440 174.900 0.075 0.000 1.246 73 G CA -0.499 44.665 45.100 0.106 0.000 0.889 73 G HN 0.700 nan 8.290 nan 0.000 0.486 74 T N -1.242 113.344 114.554 0.052 0.000 2.829 74 T HA 0.766 5.116 4.350 0.001 0.000 0.280 74 T C -0.643 174.077 174.700 0.032 0.000 0.999 74 T CA -0.609 61.515 62.100 0.040 0.000 0.983 74 T CB 1.738 70.626 68.868 0.035 0.000 0.968 74 T HN 0.574 nan 8.240 nan 0.000 0.446 75 L N 2.626 123.866 121.223 0.029 0.000 2.381 75 L HA 0.433 4.773 4.340 0.001 0.000 0.274 75 L C 0.140 177.024 176.870 0.024 0.000 0.988 75 L CA -0.940 53.918 54.840 0.029 0.000 0.824 75 L CB 2.030 44.109 42.059 0.035 0.000 1.263 75 L HN 1.077 nan 8.230 nan 0.000 0.410 76 S N 2.332 118.047 115.700 0.026 0.000 3.614 76 S HA -0.223 4.247 4.470 0.001 0.000 0.360 76 S C 1.122 175.731 174.600 0.014 0.000 1.023 76 S CA 0.912 59.125 58.200 0.021 0.000 1.114 76 S CB -1.344 61.868 63.200 0.021 0.000 0.907 76 S HN 1.335 nan 8.310 nan 0.000 0.470 77 G N -0.484 108.326 108.800 0.016 0.000 2.179 77 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 77 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 77 G C -0.028 174.880 174.900 0.013 0.000 0.977 77 G CA 0.396 45.504 45.100 0.014 0.000 0.641 77 G HN 0.642 nan 8.290 nan 0.000 0.533 78 R N 0.304 120.812 120.500 0.013 0.000 2.711 78 R HA 0.493 4.833 4.340 0.001 0.000 0.284 78 R C 0.055 176.368 176.300 0.023 0.000 0.968 78 R CA -0.792 55.316 56.100 0.012 0.000 0.924 78 R CB 1.044 31.344 30.300 0.000 0.000 1.162 78 R HN 0.283 nan 8.270 nan 0.000 0.465 79 K N 1.727 122.145 120.400 0.031 0.000 2.297 79 K HA 0.289 4.610 4.320 0.001 0.000 0.286 79 K C 0.317 176.943 176.600 0.044 0.000 1.053 79 K CA -0.411 55.907 56.287 0.051 0.000 0.940 79 K CB 1.001 33.542 32.500 0.068 0.000 1.019 79 K HN 0.425 nan 8.250 nan 0.000 0.475 80 V N -0.429 119.508 119.914 0.039 0.000 3.001 80 V HA 0.670 4.790 4.120 0.001 0.000 0.314 80 V C -0.845 175.194 176.094 -0.092 0.000 1.099 80 V CA -0.988 61.306 62.300 -0.009 0.000 0.989 80 V CB 1.995 33.812 31.823 -0.011 0.000 1.040 80 V HN 0.464 nan 8.190 nan 0.000 0.434 81 V N 3.075 122.870 119.914 -0.197 0.000 2.577 81 V HA 0.731 4.852 4.120 0.001 0.000 0.303 81 V C -0.828 175.101 176.094 -0.274 0.000 1.042 81 V CA -0.246 61.757 62.300 -0.495 0.000 0.872 81 V CB 1.925 33.328 31.823 -0.700 0.000 0.998 81 V HN 0.942 nan 8.190 nan 0.000 0.423 82 V N 7.828 127.590 119.914 -0.254 0.000 2.417 82 V HA 0.471 4.591 4.120 0.001 0.000 0.291 82 V C 0.266 176.314 176.094 -0.076 0.000 1.024 82 V CA -0.498 61.735 62.300 -0.110 0.000 0.861 82 V CB 1.680 33.463 31.823 -0.067 0.000 0.985 82 V HN 0.899 nan 8.190 nan 0.000 0.436 83 M N 4.490 124.091 119.600 0.001 0.000 2.108 83 M HA 0.285 4.765 4.480 0.001 0.000 0.347 83 M C 0.098 176.434 176.300 0.059 0.000 1.326 83 M CA 0.163 55.524 55.300 0.102 0.000 1.126 83 M CB 0.601 33.288 32.600 0.145 0.000 1.606 83 M HN 0.712 nan 8.290 nan 0.000 0.462 84 Q N 3.571 123.383 119.800 0.020 0.000 2.421 84 Q HA 0.482 4.822 4.340 0.001 0.000 0.242 84 Q C -0.477 175.477 176.000 -0.077 0.000 1.024 84 Q CA -0.227 55.545 55.803 -0.050 0.000 0.891 84 Q CB 0.803 29.482 28.738 -0.099 0.000 1.222 84 Q HN 0.950 nan 8.270 nan 0.000 0.483 85 G N 3.690 112.467 108.800 -0.039 0.000 3.353 85 G HA2 -0.119 3.841 3.960 0.001 0.000 0.682 85 G HA3 -0.119 3.841 3.960 0.001 0.000 0.682 85 G C -0.928 173.853 174.900 -0.198 0.000 1.192 85 G CA -0.611 44.441 45.100 -0.080 0.000 1.111 85 G HN 0.731 nan 8.290 nan 0.000 0.493 86 R N 0.590 120.902 120.500 -0.314 0.000 2.700 86 R HA 0.904 5.244 4.340 0.001 0.000 0.253 86 R C -0.767 175.022 176.300 -0.851 0.000 1.091 86 R CA -0.990 54.801 56.100 -0.515 0.000 1.104 86 R CB 0.994 31.081 30.300 -0.355 0.000 1.202 86 R HN 0.217 nan 8.270 nan 0.000 0.532 87 F N 0.352 120.027 119.950 -0.459 0.000 2.449 87 F HA 0.372 4.899 4.527 0.000 0.000 0.342 87 F C 0.205 175.738 175.800 -0.446 0.000 1.127 87 F CA -0.673 57.005 58.000 -0.536 0.000 0.975 87 F CB 1.389 39.918 39.000 -0.786 0.000 1.146 87 F HN 0.262 nan 8.300 nan 0.000 0.444 88 H N 4.456 123.537 119.070 0.019 0.000 2.472 88 H HA 0.280 4.836 4.556 0.001 0.000 0.338 88 H C 0.799 176.008 175.328 -0.197 0.000 1.133 88 H CA -0.641 55.249 56.048 -0.264 0.000 1.216 88 H CB 2.037 31.247 29.762 -0.919 0.000 1.497 88 H HN 0.573 nan 8.280 nan 0.000 0.500 89 M N 2.021 121.610 119.600 -0.018 0.000 2.213 89 M HA -0.165 4.316 4.480 0.001 0.000 0.263 89 M C 1.864 178.172 176.300 0.013 0.000 1.062 89 M CA 1.363 56.686 55.300 0.039 0.000 1.105 89 M CB -1.025 31.629 32.600 0.089 0.000 1.385 89 M HN 0.654 nan 8.290 nan 0.000 0.417 90 Y N 0.020 120.399 120.300 0.132 0.000 2.497 90 Y HA 0.022 4.573 4.550 0.000 0.000 0.292 90 Y C 1.670 177.581 175.900 0.018 0.000 1.137 90 Y CA 0.484 58.612 58.100 0.048 0.000 1.285 90 Y CB -1.232 37.229 38.460 0.002 0.000 0.991 90 Y HN 0.157 nan 8.280 nan 0.000 0.556 91 E N 0.663 120.822 120.200 -0.069 0.000 2.427 91 E HA 0.088 4.439 4.350 0.001 0.000 0.196 91 E C 1.802 178.268 176.600 -0.223 0.000 1.028 91 E CA 0.858 57.211 56.400 -0.079 0.000 0.864 91 E CB -0.201 29.403 29.700 -0.159 0.000 0.813 91 E HN 0.731 nan 8.360 nan 0.000 0.514 92 G N 0.546 109.255 108.800 -0.152 0.000 2.179 92 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 92 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 92 G C -0.103 174.701 174.900 -0.159 0.000 0.990 92 G CA -0.119 44.895 45.100 -0.143 0.000 0.646 92 G HN 0.159 nan 8.290 nan 0.000 0.517 93 Y N 2.382 122.672 120.300 -0.017 0.000 2.578 93 Y HA 0.399 4.949 4.550 0.000 0.000 0.339 93 Y C 1.553 177.412 175.900 -0.067 0.000 1.231 93 Y CA 0.252 58.324 58.100 -0.047 0.000 1.461 93 Y CB 0.613 39.046 38.460 -0.044 0.000 1.323 93 Y HN 0.417 nan 8.280 nan 0.000 0.590 94 S N 1.325 117.072 115.700 0.078 0.000 2.614 94 S HA 0.127 4.597 4.470 0.001 0.000 0.265 94 S C 0.962 175.540 174.600 -0.037 0.000 1.303 94 S CA -0.784 57.414 58.200 -0.002 0.000 1.000 94 S CB 0.783 63.963 63.200 -0.034 0.000 0.935 94 S HN 0.700 nan 8.310 nan 0.000 0.551 95 N N 1.579 120.251 118.700 -0.048 0.000 2.094 95 N HA -0.143 4.597 4.740 0.001 0.000 0.191 95 N C 1.150 176.584 175.510 -0.127 0.000 1.023 95 N CA 1.700 54.707 53.050 -0.071 0.000 0.857 95 N CB -0.658 37.791 38.487 -0.063 0.000 1.013 95 N HN 0.684 nan 8.380 nan 0.000 0.426 96 D N -0.126 120.194 120.400 -0.133 0.000 2.144 96 D HA -0.055 4.585 4.640 0.001 0.000 0.200 96 D C 1.523 177.671 176.300 -0.252 0.000 0.978 96 D CA 1.022 54.916 54.000 -0.176 0.000 0.833 96 D CB -0.164 40.550 40.800 -0.143 0.000 0.961 96 D HN 0.242 nan 8.370 nan 0.000 0.470 97 T N 0.782 115.180 114.554 -0.260 0.000 2.746 97 T HA -0.095 4.255 4.350 0.001 0.000 0.267 97 T C 2.220 176.572 174.700 -0.580 0.000 1.039 97 T CA 0.652 62.494 62.100 -0.430 0.000 1.142 97 T CB -0.135 68.528 68.868 -0.342 0.000 0.866 97 T HN -0.023 nan 8.240 nan 0.000 0.444 98 V N 1.319 121.002 119.914 -0.385 0.000 2.548 98 V HA -0.025 4.095 4.120 0.001 0.000 0.249 98 V C 2.759 178.674 176.094 -0.298 0.000 1.055 98 V CA 1.381 63.481 62.300 -0.333 0.000 1.065 98 V CB -0.963 30.761 31.823 -0.166 0.000 0.681 98 V HN 0.497 nan 8.190 nan 0.000 0.462 99 A N -0.208 122.445 122.820 -0.278 0.000 1.968 99 A HA -0.113 4.208 4.320 0.001 0.000 0.217 99 A C 2.147 179.540 177.584 -0.319 0.000 1.169 99 A CA 1.590 53.467 52.037 -0.268 0.000 0.638 99 A CB -0.420 18.426 19.000 -0.256 0.000 0.812 99 A HN 0.474 nan 8.150 nan 0.000 0.446 100 L N 0.237 121.233 121.223 -0.378 0.000 2.012 100 L HA -0.070 4.271 4.340 0.001 0.000 0.210 100 L C -0.785 175.885 176.870 -0.334 0.000 1.073 100 L CA 2.114 56.728 54.840 -0.378 0.000 0.748 100 L CB -0.814 40.987 42.059 -0.431 0.000 0.891 100 L HN 0.170 nan 8.230 nan 0.000 0.431 101 P HA -0.171 nan 4.420 nan 0.000 0.216 101 P C 1.793 179.055 177.300 -0.063 0.000 1.150 101 P CA 1.381 64.358 63.100 -0.205 0.000 0.837 101 P CB -0.112 31.457 31.700 -0.217 0.000 0.786 102 I N -0.702 119.795 120.570 -0.121 0.000 2.252 102 I HA -0.154 4.016 4.170 0.001 0.000 0.245 102 I C 2.283 178.350 176.117 -0.084 0.000 1.102 102 I CA 1.519 62.770 61.300 -0.083 0.000 1.385 102 I CB -1.432 36.503 38.000 -0.108 0.000 1.064 102 I HN 0.007 nan 8.210 nan 0.000 0.414 103 R N 0.250 120.640 120.500 -0.185 0.000 2.092 103 R HA -0.079 4.261 4.340 0.001 0.000 0.231 103 R C 2.389 178.683 176.300 -0.009 0.000 1.119 103 R CA 0.923 56.884 56.100 -0.231 0.000 0.970 103 R CB -0.409 29.454 30.300 -0.729 0.000 0.864 103 R HN 0.192 nan 8.270 nan 0.000 0.440 104 V N 1.525 121.437 119.914 -0.004 0.000 2.287 104 V HA -0.317 3.804 4.120 0.001 0.000 0.248 104 V C 2.383 178.549 176.094 0.120 0.000 1.053 104 V CA 1.877 64.234 62.300 0.095 0.000 1.027 104 V CB -0.392 31.527 31.823 0.161 0.000 0.646 104 V HN 0.339 nan 8.190 nan 0.000 0.447 105 M N -0.539 119.119 119.600 0.095 0.000 2.106 105 M HA -0.267 4.214 4.480 0.001 0.000 0.259 105 M C 2.324 178.679 176.300 0.092 0.000 1.068 105 M CA 2.235 57.589 55.300 0.090 0.000 1.100 105 M CB -0.467 32.164 32.600 0.052 0.000 1.351 105 M HN 0.213 nan 8.290 nan 0.000 0.404 106 K N 0.794 121.250 120.400 0.094 0.000 2.032 106 K HA -0.162 4.158 4.320 0.001 0.000 0.209 106 K C 1.497 178.171 176.600 0.122 0.000 1.048 106 K CA 1.604 57.960 56.287 0.115 0.000 0.927 106 K CB -0.457 32.148 32.500 0.176 0.000 0.712 106 K HN 0.120 nan 8.250 nan 0.000 0.441 107 L N 0.541 121.852 121.223 0.147 0.000 2.201 107 L HA 0.011 4.351 4.340 0.001 0.000 0.212 107 L C 1.947 178.880 176.870 0.106 0.000 1.105 107 L CA 1.303 56.212 54.840 0.116 0.000 0.775 107 L CB -0.413 41.712 42.059 0.110 0.000 0.913 107 L HN 0.212 nan 8.230 nan 0.000 0.440 108 L N -1.335 119.962 121.223 0.123 0.000 2.395 108 L HA 0.080 4.420 4.340 0.001 0.000 0.218 108 L C 1.483 178.422 176.870 0.116 0.000 1.130 108 L CA 0.903 55.825 54.840 0.137 0.000 0.826 108 L CB -0.368 41.811 42.059 0.200 0.000 0.941 108 L HN 0.523 nan 8.230 nan 0.000 0.451 109 G N -0.840 108.017 108.800 0.094 0.000 2.198 109 G HA2 -0.186 3.774 3.960 0.001 0.000 0.156 109 G HA3 -0.186 3.774 3.960 0.001 0.000 0.156 109 G C 0.102 175.037 174.900 0.059 0.000 1.012 109 G CA -0.348 44.794 45.100 0.071 0.000 0.692 109 G HN -0.008 nan 8.290 nan 0.000 0.492 110 V N 0.827 120.778 119.914 0.062 0.000 2.585 110 V HA 0.322 4.443 4.120 0.001 0.000 0.296 110 V C 1.425 177.535 176.094 0.028 0.000 1.035 110 V CA 1.124 63.449 62.300 0.040 0.000 1.084 110 V CB 1.462 33.306 31.823 0.035 0.000 0.953 110 V HN 0.315 nan 8.190 nan 0.000 0.483 111 K N 3.820 124.229 120.400 0.014 0.000 2.365 111 K HA 0.456 4.777 4.320 0.001 0.000 0.195 111 K C -0.036 176.560 176.600 -0.006 0.000 1.079 111 K CA 0.523 56.813 56.287 0.004 0.000 0.979 111 K CB 0.482 32.981 32.500 -0.000 0.000 0.929 111 K HN 0.586 nan 8.250 nan 0.000 0.523 112 I N 1.312 121.875 120.570 -0.011 0.000 2.533 112 I HA 0.273 4.443 4.170 0.001 0.000 0.290 112 I C -1.550 174.558 176.117 -0.016 0.000 1.056 112 I CA -1.316 59.972 61.300 -0.021 0.000 1.057 112 I CB 2.180 40.155 38.000 -0.042 0.000 1.240 112 I HN -0.160 nan 8.210 nan 0.000 0.423 113 L N 7.395 128.612 121.223 -0.010 0.000 2.305 113 L HA 0.608 4.949 4.340 0.001 0.000 0.284 113 L C -0.973 175.906 176.870 0.016 0.000 1.013 113 L CA -0.080 54.760 54.840 -0.001 0.000 0.819 113 L CB 1.287 43.340 42.059 -0.010 0.000 1.227 113 L HN 0.528 nan 8.230 nan 0.000 0.417 114 M N 5.700 125.319 119.600 0.031 0.000 2.167 114 M HA 0.563 5.044 4.480 0.001 0.000 0.333 114 M C -1.141 175.258 176.300 0.166 0.000 1.030 114 M CA -0.675 54.659 55.300 0.057 0.000 0.963 114 M CB 1.914 34.453 32.600 -0.101 0.000 1.589 114 M HN 0.303 nan 8.290 nan 0.000 0.431 115 V N 2.116 122.109 119.914 0.131 0.000 2.604 115 V HA 0.663 4.784 4.120 0.001 0.000 0.305 115 V C -0.272 175.916 176.094 0.157 0.000 1.043 115 V CA -0.617 61.751 62.300 0.114 0.000 0.888 115 V CB 2.138 33.961 31.823 0.000 0.000 0.995 115 V HN 0.967 nan 8.190 nan 0.000 0.429 116 S N 3.353 119.129 115.700 0.126 0.000 2.566 116 S HA 0.913 5.383 4.470 0.001 0.000 0.298 116 S C -0.812 173.815 174.600 0.045 0.000 1.083 116 S CA -0.783 57.459 58.200 0.071 0.000 0.978 116 S CB 2.315 65.488 63.200 -0.046 0.000 1.073 116 S HN 1.027 nan 8.310 nan 0.000 0.491 117 N N -0.274 118.469 118.700 0.072 0.000 2.934 117 N HA 0.693 5.434 4.740 0.001 0.000 0.253 117 N C -1.443 174.158 175.510 0.150 0.000 1.466 117 N CA -0.903 52.215 53.050 0.114 0.000 0.858 117 N CB 1.118 39.679 38.487 0.124 0.000 1.459 117 N HN 0.931 nan 8.380 nan 0.000 0.532 118 A N -0.487 122.430 122.820 0.162 0.000 2.312 118 A HA 0.931 5.251 4.320 0.001 0.000 0.326 118 A C -0.533 177.157 177.584 0.177 0.000 1.172 118 A CA -0.142 51.984 52.037 0.148 0.000 0.821 118 A CB 0.368 19.436 19.000 0.114 0.000 1.166 118 A HN 1.141 nan 8.150 nan 0.000 0.493 119 A N 1.013 123.920 122.820 0.146 0.000 2.566 119 A HA 0.832 5.152 4.320 0.001 0.000 0.292 119 A C 0.090 177.701 177.584 0.045 0.000 1.112 119 A CA -0.121 51.990 52.037 0.124 0.000 0.707 119 A CB 1.121 20.229 19.000 0.179 0.000 1.302 119 A HN 1.863 nan 8.150 nan 0.000 0.409 120 G N -0.255 108.547 108.800 0.004 0.000 2.372 120 G HA2 0.515 4.475 3.960 0.001 0.000 0.283 120 G HA3 0.515 4.475 3.960 0.001 0.000 0.283 120 G C 0.332 175.206 174.900 -0.044 0.000 1.177 120 G CA 0.190 45.269 45.100 -0.036 0.000 0.842 120 G HN 1.290 nan 8.290 nan 0.000 0.503 121 G N 1.071 109.840 108.800 -0.052 0.000 2.365 121 G HA2 0.386 4.346 3.960 0.001 0.000 0.293 121 G HA3 0.386 4.346 3.960 0.001 0.000 0.293 121 G C 0.816 175.682 174.900 -0.057 0.000 1.128 121 G CA -0.474 44.592 45.100 -0.058 0.000 0.971 121 G HN 0.526 nan 8.290 nan 0.000 0.422 122 L N 2.496 123.687 121.223 -0.053 0.000 2.145 122 L HA 0.102 4.442 4.340 0.001 0.000 0.201 122 L C 1.644 178.491 176.870 -0.039 0.000 1.075 122 L CA -0.121 54.693 54.840 -0.044 0.000 0.773 122 L CB -0.226 41.809 42.059 -0.040 0.000 0.936 122 L HN 0.457 nan 8.230 nan 0.000 0.451 123 N N 1.344 120.020 118.700 -0.040 0.000 2.359 123 N HA -0.113 4.627 4.740 0.001 0.000 0.261 123 N C 0.678 176.162 175.510 -0.044 0.000 1.267 123 N CA 0.292 53.321 53.050 -0.035 0.000 0.864 123 N CB 0.790 39.256 38.487 -0.036 0.000 1.063 123 N HN 0.063 nan 8.380 nan 0.000 0.474 124 R N 1.605 122.089 120.500 -0.027 0.000 2.316 124 R HA -0.038 4.302 4.340 0.001 0.000 0.202 124 R C 1.491 177.777 176.300 -0.024 0.000 1.029 124 R CA 0.526 56.611 56.100 -0.025 0.000 1.018 124 R CB -0.528 29.764 30.300 -0.014 0.000 0.888 124 R HN 0.700 nan 8.270 nan 0.000 0.471 125 S N -0.673 115.013 115.700 -0.023 0.000 2.548 125 S HA 0.136 4.607 4.470 0.001 0.000 0.215 125 S C 0.961 175.529 174.600 -0.053 0.000 0.976 125 S CA -0.285 57.913 58.200 -0.002 0.000 0.908 125 S CB 0.012 63.243 63.200 0.051 0.000 0.781 125 S HN 0.068 nan 8.310 nan 0.000 0.519 126 L N 1.742 122.887 121.223 -0.130 0.000 2.417 126 L HA 0.425 4.765 4.340 0.001 0.000 0.268 126 L C 0.142 176.944 176.870 -0.114 0.000 1.158 126 L CA -0.236 54.475 54.840 -0.216 0.000 0.819 126 L CB 0.751 42.679 42.059 -0.218 0.000 1.112 126 L HN 0.131 nan 8.230 nan 0.000 0.458 127 K N 2.479 122.817 120.400 -0.102 0.000 2.328 127 K HA 0.505 4.825 4.320 0.001 0.000 0.246 127 K C -0.914 175.639 176.600 -0.079 0.000 0.955 127 K CA -0.939 55.309 56.287 -0.064 0.000 0.817 127 K CB 2.066 34.547 32.500 -0.031 0.000 1.208 127 K HN 0.375 nan 8.250 nan 0.000 0.432 128 L N 1.759 122.940 121.223 -0.071 0.000 2.615 128 L HA -0.140 4.201 4.340 0.001 0.000 0.284 128 L C 1.295 178.105 176.870 -0.101 0.000 1.237 128 L CA 1.375 56.169 54.840 -0.078 0.000 0.905 128 L CB -0.166 41.854 42.059 -0.065 0.000 1.149 128 L HN 1.138 nan 8.230 nan 0.000 0.499 129 G N 1.797 110.519 108.800 -0.131 0.000 2.199 129 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 129 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 129 G C 0.129 174.815 174.900 -0.358 0.000 0.982 129 G CA -0.063 44.909 45.100 -0.215 0.000 0.632 129 G HN 0.624 nan 8.290 nan 0.000 0.529 130 D N 0.016 120.279 120.400 -0.229 0.000 2.382 130 D HA 0.485 5.125 4.640 0.001 0.000 0.240 130 D C 0.486 176.665 176.300 -0.202 0.000 1.146 130 D CA 0.257 54.145 54.000 -0.186 0.000 0.897 130 D CB 0.237 41.004 40.800 -0.055 0.000 1.197 130 D HN 0.194 nan 8.370 nan 0.000 0.432 131 F N 0.191 120.270 119.950 0.215 0.000 2.420 131 F HA 0.345 4.873 4.527 0.000 0.000 0.342 131 F C 0.273 176.254 175.800 0.300 0.000 1.113 131 F CA -0.932 57.243 58.000 0.293 0.000 1.059 131 F CB 1.257 40.521 39.000 0.440 0.000 1.128 131 F HN -0.129 nan 8.300 nan 0.000 0.475 132 V N 5.516 125.680 119.914 0.417 0.000 2.326 132 V HA 0.276 4.396 4.120 0.001 0.000 0.281 132 V C 0.214 176.445 176.094 0.229 0.000 1.015 132 V CA -0.786 61.691 62.300 0.295 0.000 0.823 132 V CB 1.061 32.984 31.823 0.167 0.000 1.009 132 V HN 0.588 nan 8.190 nan 0.000 0.436 133 I N 5.481 126.193 120.570 0.238 0.000 2.598 133 I HA 0.067 4.238 4.170 0.001 0.000 0.284 133 I C 0.328 176.411 176.117 -0.056 0.000 1.140 133 I CA 0.109 61.445 61.300 0.061 0.000 1.420 133 I CB 0.514 38.624 38.000 0.182 0.000 1.387 133 I HN 0.377 nan 8.210 nan 0.000 0.553 134 L N 8.166 129.242 121.223 -0.244 0.000 2.418 134 L HA 0.085 4.425 4.340 0.001 0.000 0.274 134 L C 1.291 177.879 176.870 -0.470 0.000 1.135 134 L CA 0.065 54.641 54.840 -0.440 0.000 0.870 134 L CB 0.187 41.744 42.059 -0.836 0.000 1.154 134 L HN 0.744 nan 8.230 nan 0.000 0.462 135 K N 0.054 120.277 120.400 -0.295 0.000 2.355 135 K HA 0.280 4.600 4.320 0.001 0.000 0.198 135 K C -0.155 176.401 176.600 -0.074 0.000 1.039 135 K CA -0.245 55.979 56.287 -0.106 0.000 1.075 135 K CB 0.888 33.394 32.500 0.009 0.000 0.870 135 K HN 0.484 nan 8.250 nan 0.000 0.540 136 D N 0.058 120.307 120.400 -0.250 0.000 2.764 136 D HA 0.177 4.818 4.640 0.001 0.000 0.293 136 D C -1.673 174.613 176.300 -0.024 0.000 1.287 136 D CA -0.538 53.437 54.000 -0.042 0.000 0.768 136 D CB 1.228 42.036 40.800 0.014 0.000 1.288 136 D HN 0.305 nan 8.370 nan 0.000 0.426 137 H N -1.051 118.120 119.070 0.169 0.000 2.990 137 H HA 0.680 5.236 4.556 0.000 0.000 0.343 137 H C -1.019 174.417 175.328 0.180 0.000 1.270 137 H CA -0.957 55.199 56.048 0.181 0.000 1.118 137 H CB 1.335 31.247 29.762 0.251 0.000 1.861 137 H HN 0.265 nan 8.280 nan 0.000 0.544 138 I N 2.185 123.025 120.570 0.449 0.000 2.439 138 I HA 0.103 4.273 4.170 0.001 0.000 0.283 138 I C -1.141 175.206 176.117 0.384 0.000 1.023 138 I CA -0.595 60.921 61.300 0.360 0.000 1.100 138 I CB 2.062 40.180 38.000 0.197 0.000 1.238 138 I HN 0.578 nan 8.210 nan 0.000 0.445 139 Y N 7.244 127.686 120.300 0.238 0.000 2.821 139 Y HA 0.289 4.840 4.550 0.001 0.000 0.331 139 Y C 1.001 176.952 175.900 0.085 0.000 1.251 139 Y CA -0.673 57.492 58.100 0.108 0.000 1.494 139 Y CB 0.581 39.092 38.460 0.085 0.000 1.493 139 Y HN 0.660 nan 8.280 nan 0.000 0.496 140 L N 4.472 125.824 121.223 0.215 0.000 2.013 140 L HA -0.196 4.144 4.340 0.001 0.000 0.212 140 L C -0.671 176.178 176.870 -0.036 0.000 1.073 140 L CA 1.342 56.228 54.840 0.076 0.000 0.753 140 L CB -1.722 40.381 42.059 0.074 0.000 0.890 140 L HN 0.456 nan 8.230 nan 0.000 0.432 141 P HA -0.145 nan 4.420 nan 0.000 0.216 141 P C 1.551 178.590 177.300 -0.435 0.000 1.150 141 P CA 1.753 64.749 63.100 -0.174 0.000 0.837 141 P CB -0.199 31.464 31.700 -0.061 0.000 0.786 142 G N -0.273 107.927 108.800 -1.000 0.000 2.402 142 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 142 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 142 G C 1.465 176.164 174.900 -0.334 0.000 1.162 142 G CA 0.429 44.962 45.100 -0.945 0.000 0.777 142 G HN 0.223 nan 8.290 nan 0.000 0.539 143 L N 0.684 121.792 121.223 -0.191 0.000 2.131 143 L HA 0.041 4.382 4.340 0.001 0.000 0.210 143 L C 2.690 179.521 176.870 -0.065 0.000 1.092 143 L CA 0.888 55.690 54.840 -0.063 0.000 0.759 143 L CB -0.271 41.786 42.059 -0.003 0.000 0.903 143 L HN 0.316 nan 8.230 nan 0.000 0.435 144 G N -1.283 107.462 108.800 -0.091 0.000 3.314 144 G HA2 0.223 4.184 3.960 0.001 0.000 0.238 144 G HA3 0.223 4.184 3.960 0.001 0.000 0.238 144 G C 0.709 175.569 174.900 -0.066 0.000 1.184 144 G CA -0.274 44.789 45.100 -0.062 0.000 0.806 144 G HN 0.209 nan 8.290 nan 0.000 0.536 145 L N -0.411 120.760 121.223 -0.087 0.000 4.609 145 L HA -0.118 4.222 4.340 0.001 0.000 0.396 145 L C -0.059 176.761 176.870 -0.083 0.000 1.028 145 L CA 0.091 54.889 54.840 -0.070 0.000 1.232 145 L CB -1.902 40.133 42.059 -0.039 0.000 2.071 145 L HN 0.323 nan 8.230 nan 0.000 0.613 146 N N 0.353 118.975 118.700 -0.129 0.000 2.480 146 N HA 0.169 4.910 4.740 0.001 0.000 0.281 146 N C 0.204 175.601 175.510 -0.188 0.000 1.381 146 N CA -0.193 52.787 53.050 -0.118 0.000 0.903 146 N CB 0.276 38.716 38.487 -0.079 0.000 1.274 146 N HN 0.368 nan 8.380 nan 0.000 0.505 147 N N 1.540 120.106 118.700 -0.223 0.000 2.513 147 N HA 0.034 4.774 4.740 0.001 0.000 0.268 147 N C 1.232 176.739 175.510 -0.005 0.000 1.180 147 N CA -0.077 52.853 53.050 -0.199 0.000 0.948 147 N CB 1.135 39.548 38.487 -0.123 0.000 1.083 147 N HN 0.220 nan 8.380 nan 0.000 0.455 148 I N 3.598 124.247 120.570 0.131 0.000 2.530 148 I HA -0.204 3.966 4.170 0.001 0.000 0.257 148 I C 1.325 177.418 176.117 -0.040 0.000 1.179 148 I CA 1.018 62.346 61.300 0.045 0.000 1.440 148 I CB 0.244 38.274 38.000 0.049 0.000 1.087 148 I HN 0.587 nan 8.210 nan 0.000 0.440 149 L N 0.230 121.426 121.223 -0.044 0.000 2.558 149 L HA 0.092 4.433 4.340 0.001 0.000 0.225 149 L C 0.670 177.482 176.870 -0.097 0.000 1.128 149 L CA -0.366 54.401 54.840 -0.122 0.000 0.868 149 L CB -0.036 41.930 42.059 -0.156 0.000 1.006 149 L HN -0.083 nan 8.230 nan 0.000 0.454 150 V N 1.246 121.123 119.914 -0.062 0.000 2.644 150 V HA 0.342 4.463 4.120 0.001 0.000 0.305 150 V C 0.868 176.926 176.094 -0.060 0.000 1.053 150 V CA 0.833 63.101 62.300 -0.054 0.000 1.186 150 V CB -0.236 31.561 31.823 -0.043 0.000 0.895 150 V HN 0.542 nan 8.190 nan 0.000 0.490 151 G N 5.738 114.505 108.800 -0.055 0.000 2.381 151 G HA2 0.053 4.014 3.960 0.001 0.000 0.672 151 G HA3 0.053 4.014 3.960 0.001 0.000 0.672 151 G C -3.078 171.787 174.900 -0.058 0.000 1.324 151 G CA -1.008 44.061 45.100 -0.052 0.000 0.975 151 G HN 0.674 nan 8.290 nan 0.000 0.593 152 P HA 0.189 nan 4.420 nan 0.000 0.263 152 P C 0.030 177.302 177.300 -0.047 0.000 1.175 152 P CA 0.018 63.094 63.100 -0.041 0.000 0.761 152 P CB 0.331 32.016 31.700 -0.025 0.000 0.794 153 N N 2.617 121.288 118.700 -0.049 0.000 2.497 153 N HA -0.004 4.736 4.740 0.001 0.000 0.271 153 N C -0.296 175.237 175.510 0.040 0.000 1.142 153 N CA -0.079 52.956 53.050 -0.025 0.000 0.965 153 N CB 0.234 38.699 38.487 -0.036 0.000 1.077 153 N HN 0.151 nan 8.380 nan 0.000 0.462 154 Q N 2.294 122.156 119.800 0.104 0.000 2.452 154 Q HA 0.009 4.350 4.340 0.001 0.000 0.230 154 Q C 0.298 176.434 176.000 0.228 0.000 1.180 154 Q CA -0.064 55.853 55.803 0.190 0.000 0.914 154 Q CB 1.031 29.948 28.738 0.297 0.000 1.408 154 Q HN 0.695 nan 8.270 nan 0.000 0.520 155 E N 2.716 122.976 120.200 0.100 0.000 2.153 155 E HA -0.159 4.192 4.350 0.001 0.000 0.194 155 E C 1.471 178.061 176.600 -0.017 0.000 0.988 155 E CA 1.451 57.876 56.400 0.042 0.000 0.811 155 E CB 0.103 29.805 29.700 0.003 0.000 0.746 155 E HN 0.640 nan 8.360 nan 0.000 0.466 156 A N -0.831 121.946 122.820 -0.073 0.000 2.070 156 A HA -0.117 4.204 4.320 0.001 0.000 0.220 156 A C 1.714 179.075 177.584 -0.372 0.000 1.159 156 A CA 1.251 53.133 52.037 -0.259 0.000 0.656 156 A CB -0.586 18.177 19.000 -0.394 0.000 0.800 156 A HN 0.345 nan 8.150 nan 0.000 0.453 157 F N -1.367 118.571 119.950 -0.020 0.000 2.437 157 F HA 0.415 4.943 4.527 0.000 0.000 0.288 157 F C 1.503 177.150 175.800 -0.254 0.000 1.085 157 F CA 0.809 58.781 58.000 -0.047 0.000 1.430 157 F CB 0.081 39.129 39.000 0.079 0.000 1.120 157 F HN 0.368 nan 8.300 nan 0.000 0.556 158 G N -1.309 107.346 108.800 -0.242 0.000 2.428 158 G HA2 0.360 4.321 3.960 0.001 0.000 0.304 158 G HA3 0.360 4.321 3.960 0.001 0.000 0.304 158 G C -1.359 173.348 174.900 -0.322 0.000 1.303 158 G CA -0.544 44.164 45.100 -0.653 0.000 0.825 158 G HN -0.135 nan 8.290 nan 0.000 0.484 159 T N -1.194 113.231 114.554 -0.215 0.000 2.874 159 T HA 0.407 4.757 4.350 0.001 0.000 0.281 159 T C 1.716 176.465 174.700 0.083 0.000 0.994 159 T CA -0.063 62.031 62.100 -0.010 0.000 1.015 159 T CB 1.356 70.232 68.868 0.013 0.000 1.028 159 T HN 0.650 nan 8.240 nan 0.000 0.523 160 R N 1.146 121.608 120.500 -0.064 0.000 2.081 160 R HA 0.062 4.402 4.340 0.001 0.000 0.235 160 R C -0.127 175.903 176.300 -0.449 0.000 1.131 160 R CA 1.702 57.598 56.100 -0.341 0.000 0.960 160 R CB -0.288 29.621 30.300 -0.651 0.000 0.856 160 R HN 0.536 nan 8.270 nan 0.000 0.436 161 F N 2.007 122.012 119.950 0.091 0.000 2.453 161 F HA 0.425 4.953 4.527 0.001 0.000 0.358 161 F C -2.047 173.804 175.800 0.085 0.000 1.129 161 F CA -3.032 55.014 58.000 0.078 0.000 1.200 161 F CB 0.991 40.022 39.000 0.052 0.000 1.431 161 F HN -0.051 nan 8.300 nan 0.000 0.503 162 P HA 0.243 nan 4.420 nan 0.000 0.268 162 P C -0.243 177.149 177.300 0.154 0.000 1.204 162 P CA -0.144 63.068 63.100 0.186 0.000 0.768 162 P CB 0.912 32.738 31.700 0.210 0.000 0.842 163 A N 3.253 126.137 122.820 0.107 0.000 2.371 163 A HA 0.332 4.652 4.320 0.001 0.000 0.257 163 A C 0.534 178.153 177.584 0.057 0.000 1.089 163 A CA -0.453 51.630 52.037 0.077 0.000 0.794 163 A CB -0.096 18.935 19.000 0.052 0.000 1.029 163 A HN 0.632 nan 8.150 nan 0.000 0.488 164 L N 2.203 123.453 121.223 0.044 0.000 3.094 164 L HA 0.166 4.506 4.340 0.001 0.000 0.254 164 L C 0.931 177.793 176.870 -0.013 0.000 1.298 164 L CA -0.036 54.810 54.840 0.010 0.000 1.050 164 L CB 0.138 42.203 42.059 0.010 0.000 1.420 164 L HN 0.700 nan 8.230 nan 0.000 0.548 165 S N 0.707 116.408 115.700 0.003 0.000 2.528 165 S HA 0.099 4.570 4.470 0.001 0.000 0.277 165 S C 1.051 175.649 174.600 -0.002 0.000 1.297 165 S CA -0.057 58.146 58.200 0.005 0.000 1.052 165 S CB 0.263 63.470 63.200 0.012 0.000 0.917 165 S HN 0.623 nan 8.310 nan 0.000 0.492 166 N N 2.451 121.158 118.700 0.011 0.000 2.725 166 N HA -0.224 4.517 4.740 0.001 0.000 0.249 166 N C 0.819 176.316 175.510 -0.021 0.000 1.103 166 N CA 1.040 54.100 53.050 0.017 0.000 0.707 166 N CB -1.354 37.142 38.487 0.014 0.000 1.043 166 N HN 0.735 nan 8.380 nan 0.000 0.553 167 A N -0.878 121.901 122.820 -0.068 0.000 1.908 167 A HA -0.112 4.208 4.320 0.001 0.000 0.218 167 A C 0.609 177.955 177.584 -0.397 0.000 1.181 167 A CA 1.423 53.315 52.037 -0.242 0.000 0.627 167 A CB -0.379 18.416 19.000 -0.342 0.000 0.818 167 A HN 0.454 nan 8.150 nan 0.000 0.445 168 Y N 1.149 121.448 120.300 -0.002 0.000 2.676 168 Y HA 0.227 4.777 4.550 0.000 0.000 0.338 168 Y C 0.246 176.165 175.900 0.033 0.000 1.057 168 Y CA -1.262 56.843 58.100 0.009 0.000 1.314 168 Y CB 0.121 38.578 38.460 -0.005 0.000 1.164 168 Y HN 0.277 nan 8.280 nan 0.000 0.509 169 D N 3.893 124.351 120.400 0.096 0.000 2.581 169 D HA -0.112 4.528 4.640 0.001 0.000 0.238 169 D C 1.258 177.616 176.300 0.097 0.000 1.145 169 D CA 0.242 54.284 54.000 0.070 0.000 0.866 169 D CB 0.842 41.664 40.800 0.037 0.000 1.151 169 D HN 0.765 nan 8.370 nan 0.000 0.500 170 R N 3.226 123.770 120.500 0.074 0.000 2.115 170 R HA -0.139 4.201 4.340 0.001 0.000 0.230 170 R C 0.871 177.203 176.300 0.053 0.000 1.111 170 R CA 0.910 57.054 56.100 0.073 0.000 0.976 170 R CB -0.029 30.305 30.300 0.056 0.000 0.870 170 R HN 0.297 nan 8.270 nan 0.000 0.445 171 D N 1.272 121.689 120.400 0.029 0.000 2.144 171 D HA -0.051 4.590 4.640 0.001 0.000 0.200 171 D C 2.109 178.398 176.300 -0.018 0.000 0.978 171 D CA 0.960 54.962 54.000 0.004 0.000 0.833 171 D CB -0.052 40.743 40.800 -0.008 0.000 0.961 171 D HN 0.245 nan 8.370 nan 0.000 0.470 172 L N 0.301 121.515 121.223 -0.015 0.000 2.093 172 L HA -0.086 4.255 4.340 0.001 0.000 0.208 172 L C 2.545 179.370 176.870 -0.076 0.000 1.085 172 L CA 0.933 55.718 54.840 -0.091 0.000 0.755 172 L CB -0.224 41.803 42.059 -0.054 0.000 0.904 172 L HN -0.069 nan 8.230 nan 0.000 0.435 173 R N 0.237 120.804 120.500 0.111 0.000 2.081 173 R HA -0.203 4.137 4.340 0.001 0.000 0.235 173 R C 2.333 178.695 176.300 0.103 0.000 1.131 173 R CA 1.504 57.721 56.100 0.196 0.000 0.960 173 R CB -0.256 30.167 30.300 0.205 0.000 0.856 173 R HN 0.243 nan 8.270 nan 0.000 0.436 174 K N 0.765 121.197 120.400 0.054 0.000 2.026 174 K HA -0.178 4.142 4.320 0.001 0.000 0.208 174 K C 2.039 178.644 176.600 0.008 0.000 1.048 174 K CA 1.279 57.586 56.287 0.034 0.000 0.929 174 K CB -0.171 32.340 32.500 0.019 0.000 0.713 174 K HN 0.028 nan 8.250 nan 0.000 0.439 175 L N 1.003 122.201 121.223 -0.042 0.000 2.042 175 L HA -0.126 4.214 4.340 0.001 0.000 0.210 175 L C 2.196 179.023 176.870 -0.072 0.000 1.076 175 L CA 2.158 56.952 54.840 -0.077 0.000 0.749 175 L CB -0.749 41.228 42.059 -0.137 0.000 0.893 175 L HN 0.261 nan 8.230 nan 0.000 0.432 176 A N -1.215 121.523 122.820 -0.137 0.000 1.902 176 A HA -0.145 4.175 4.320 0.001 0.000 0.217 176 A C 2.254 180.036 177.584 0.330 0.000 1.181 176 A CA 2.005 54.000 52.037 -0.070 0.000 0.623 176 A CB -1.098 17.711 19.000 -0.319 0.000 0.818 176 A HN 0.318 nan 8.150 nan 0.000 0.443 177 V N -0.102 119.946 119.914 0.223 0.000 2.295 177 V HA -0.324 3.796 4.120 0.001 0.000 0.246 177 V C 2.638 178.759 176.094 0.046 0.000 1.049 177 V CA 2.280 64.682 62.300 0.170 0.000 1.024 177 V CB -0.979 30.914 31.823 0.118 0.000 0.648 177 V HN 0.648 nan 8.190 nan 0.000 0.447 178 Q N -0.528 119.289 119.800 0.029 0.000 2.096 178 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 178 Q C 2.339 178.319 176.000 -0.033 0.000 0.982 178 Q CA 1.828 57.623 55.803 -0.014 0.000 0.850 178 Q CB -0.344 28.387 28.738 -0.011 0.000 0.901 178 Q HN 0.542 nan 8.270 nan 0.000 0.422 179 V N 0.903 120.833 119.914 0.027 0.000 2.295 179 V HA -0.292 3.828 4.120 0.001 0.000 0.246 179 V C 2.273 178.275 176.094 -0.153 0.000 1.049 179 V CA 1.791 64.119 62.300 0.047 0.000 1.024 179 V CB -1.038 30.904 31.823 0.198 0.000 0.648 179 V HN 0.421 nan 8.190 nan 0.000 0.447 180 A N -0.249 122.376 122.820 -0.326 0.000 1.865 180 A HA -0.289 4.031 4.320 0.001 0.000 0.217 180 A C 2.170 179.204 177.584 -0.917 0.000 1.191 180 A CA 2.163 53.414 52.037 -1.311 0.000 0.623 180 A CB -0.574 17.758 19.000 -1.113 0.000 0.826 180 A HN 0.632 nan 8.150 nan 0.000 0.444 181 E N -0.456 119.486 120.200 -0.429 0.000 2.058 181 E HA -0.224 4.126 4.350 0.001 0.000 0.194 181 E C 2.006 178.483 176.600 -0.206 0.000 0.997 181 E CA 1.448 57.688 56.400 -0.266 0.000 0.801 181 E CB -0.233 29.380 29.700 -0.145 0.000 0.746 181 E HN 0.742 nan 8.360 nan 0.000 0.450 182 E N 0.343 120.446 120.200 -0.162 0.000 2.204 182 E HA -0.146 4.205 4.350 0.001 0.000 0.195 182 E C 0.948 177.507 176.600 -0.067 0.000 0.990 182 E CA 0.885 57.234 56.400 -0.086 0.000 0.821 182 E CB -0.057 29.615 29.700 -0.047 0.000 0.750 182 E HN 0.214 nan 8.360 nan 0.000 0.477 183 N N -1.167 117.462 118.700 -0.118 0.000 2.214 183 N HA 0.128 4.869 4.740 0.001 0.000 0.214 183 N C 0.362 175.913 175.510 0.068 0.000 1.132 183 N CA 0.427 53.489 53.050 0.019 0.000 0.856 183 N CB 1.613 40.212 38.487 0.185 0.000 1.020 183 N HN 0.161 nan 8.380 nan 0.000 0.509 184 G N 0.998 109.759 108.800 -0.066 0.000 2.143 184 G HA2 -0.287 3.673 3.960 0.001 0.000 0.249 184 G HA3 -0.287 3.673 3.960 0.001 0.000 0.249 184 G C 0.276 175.219 174.900 0.071 0.000 0.981 184 G CA 0.455 45.556 45.100 0.002 0.000 0.665 184 G HN 0.510 nan 8.290 nan 0.000 0.528 185 F N -0.959 118.943 119.950 -0.081 0.000 2.735 185 F HA 0.594 5.122 4.527 0.001 0.000 0.304 185 F C 1.471 177.206 175.800 -0.109 0.000 1.119 185 F CA -0.074 57.874 58.000 -0.087 0.000 1.280 185 F CB -0.104 38.847 39.000 -0.081 0.000 0.994 185 F HN 0.060 nan 8.300 nan 0.000 0.520 186 G N 2.017 110.645 108.800 -0.286 0.000 2.448 186 G HA2 -0.332 3.629 3.960 0.001 0.000 0.219 186 G HA3 -0.332 3.629 3.960 0.001 0.000 0.219 186 G C 1.569 176.406 174.900 -0.104 0.000 1.127 186 G CA 1.013 45.971 45.100 -0.238 0.000 0.766 186 G HN 0.542 nan 8.290 nan 0.000 0.552 187 N N 0.940 119.608 118.700 -0.054 0.000 2.519 187 N HA -0.052 4.689 4.740 0.001 0.000 0.186 187 N C 1.844 177.352 175.510 -0.004 0.000 1.062 187 N CA 0.646 53.673 53.050 -0.038 0.000 0.910 187 N CB -0.342 38.138 38.487 -0.012 0.000 0.958 187 N HN 0.395 nan 8.380 nan 0.000 0.445 188 L N 0.305 121.566 121.223 0.064 0.000 2.529 188 L HA 0.217 4.557 4.340 0.001 0.000 0.223 188 L C 0.257 177.270 176.870 0.237 0.000 1.113 188 L CA -0.013 54.902 54.840 0.125 0.000 0.861 188 L CB 0.305 42.440 42.059 0.126 0.000 1.012 188 L HN -0.079 nan 8.230 nan 0.000 0.461 189 V N 0.536 120.543 119.914 0.155 0.000 2.407 189 V HA 0.270 4.390 4.120 0.001 0.000 0.278 189 V C -0.077 176.071 176.094 0.090 0.000 1.037 189 V CA -0.496 61.953 62.300 0.247 0.000 0.900 189 V CB 0.992 32.914 31.823 0.166 0.000 0.983 189 V HN 0.175 nan 8.190 nan 0.000 0.459 190 H N 3.385 122.579 119.070 0.206 0.000 2.812 190 H HA 0.615 5.171 4.556 0.001 0.000 0.355 190 H C -1.045 174.382 175.328 0.164 0.000 1.207 190 H CA -0.908 55.228 56.048 0.147 0.000 1.217 190 H CB 2.511 32.339 29.762 0.110 0.000 1.874 190 H HN 0.553 nan 8.280 nan 0.000 0.581 191 Q N 0.067 120.017 119.800 0.249 0.000 2.394 191 Q HA 0.599 4.940 4.340 0.001 0.000 0.273 191 Q C -0.566 175.508 176.000 0.123 0.000 1.089 191 Q CA -1.017 54.884 55.803 0.163 0.000 0.812 191 Q CB 3.368 32.181 28.738 0.125 0.000 1.353 191 Q HN 0.893 nan 8.270 nan 0.000 0.438 192 G N -0.126 108.716 108.800 0.069 0.000 2.489 192 G HA2 0.422 4.382 3.960 0.001 0.000 0.305 192 G HA3 0.422 4.382 3.960 0.001 0.000 0.305 192 G C -1.708 173.199 174.900 0.013 0.000 1.311 192 G CA -0.529 44.601 45.100 0.049 0.000 0.813 192 G HN 0.338 nan 8.290 nan 0.000 0.480 193 V N 0.746 120.678 119.914 0.031 0.000 2.394 193 V HA 0.456 4.577 4.120 0.001 0.000 0.282 193 V C -0.809 175.342 176.094 0.096 0.000 1.031 193 V CA -0.558 61.769 62.300 0.045 0.000 0.881 193 V CB 1.076 32.930 31.823 0.051 0.000 0.982 193 V HN 0.658 nan 8.190 nan 0.000 0.451 194 Y N 5.003 125.291 120.300 -0.020 0.000 2.320 194 Y HA 0.635 5.185 4.550 0.001 0.000 0.334 194 Y C -0.239 175.704 175.900 0.072 0.000 1.055 194 Y CA -0.422 57.686 58.100 0.013 0.000 1.143 194 Y CB 1.719 40.166 38.460 -0.021 0.000 1.193 194 Y HN 0.449 nan 8.280 nan 0.000 0.477 195 V N 8.757 128.551 119.914 -0.201 0.000 2.513 195 V HA 0.424 4.545 4.120 0.001 0.000 0.299 195 V C -0.685 175.280 176.094 -0.214 0.000 1.035 195 V CA -0.953 61.307 62.300 -0.065 0.000 0.889 195 V CB 1.492 33.294 31.823 -0.035 0.000 0.988 195 V HN 0.951 nan 8.190 nan 0.000 0.440 196 M N 6.335 125.978 119.600 0.071 0.000 2.108 196 M HA 0.434 4.914 4.480 0.001 0.000 0.354 196 M C -0.396 175.963 176.300 0.098 0.000 1.229 196 M CA -0.252 55.128 55.300 0.132 0.000 1.081 196 M CB 0.542 33.312 32.600 0.282 0.000 1.606 196 M HN 0.826 nan 8.290 nan 0.000 0.467 197 N N 3.709 122.442 118.700 0.055 0.000 2.419 197 N HA 0.308 5.049 4.740 0.001 0.000 0.264 197 N C 0.973 176.545 175.510 0.104 0.000 1.031 197 N CA 0.183 53.269 53.050 0.059 0.000 0.951 197 N CB 1.494 39.994 38.487 0.021 0.000 1.101 197 N HN 0.812 nan 8.380 nan 0.000 0.488 198 G N 2.493 111.358 108.800 0.107 0.000 2.507 198 G HA2 0.082 4.043 3.960 0.001 0.000 0.221 198 G HA3 0.082 4.043 3.960 0.001 0.000 0.221 198 G C 0.818 175.810 174.900 0.152 0.000 1.119 198 G CA 0.716 45.897 45.100 0.136 0.000 0.751 198 G HN 1.162 nan 8.290 nan 0.000 0.574 199 G N -0.270 108.569 108.800 0.065 0.000 2.741 199 G HA2 -0.068 3.892 3.960 0.001 0.000 0.222 199 G HA3 -0.068 3.892 3.960 0.001 0.000 0.222 199 G C -1.166 173.719 174.900 -0.024 0.000 1.364 199 G CA 0.102 45.187 45.100 -0.025 0.000 0.866 199 G HN 0.433 nan 8.290 nan 0.000 0.555 200 P HA 0.291 nan 4.420 nan 0.000 0.268 200 P C 0.519 177.570 177.300 -0.414 0.000 1.329 200 P CA 0.035 62.895 63.100 -0.400 0.000 0.899 200 P CB -0.002 31.422 31.700 -0.460 0.000 1.378 201 C N 0.779 119.930 119.300 -0.248 0.000 2.644 201 C HA 0.195 4.656 4.460 0.001 0.000 0.417 201 C C 1.121 175.978 174.990 -0.222 0.000 1.304 201 C CA -0.311 58.580 59.018 -0.213 0.000 2.035 201 C CB -1.225 26.462 27.740 -0.088 0.000 2.673 201 C HN 0.244 nan 8.230 nan 0.000 0.602 202 Y N 0.828 121.081 120.300 -0.078 0.000 2.385 202 Y HA 0.174 4.724 4.550 0.000 0.000 0.346 202 Y C 0.980 176.850 175.900 -0.049 0.000 1.270 202 Y CA -0.054 58.007 58.100 -0.065 0.000 1.472 202 Y CB 0.514 38.938 38.460 -0.061 0.000 1.354 202 Y HN 0.592 nan 8.280 nan 0.000 0.611 203 E N 0.337 120.629 120.200 0.153 0.000 2.331 203 E HA 0.154 4.504 4.350 0.001 0.000 0.272 203 E C -0.081 176.546 176.600 0.044 0.000 1.036 203 E CA -0.474 55.962 56.400 0.062 0.000 0.864 203 E CB 0.558 30.279 29.700 0.035 0.000 1.035 203 E HN 0.509 nan 8.360 nan 0.000 0.408 204 T N -0.124 114.445 114.554 0.024 0.000 2.766 204 T HA 0.136 4.486 4.350 0.001 0.000 0.295 204 T C -1.742 172.960 174.700 0.003 0.000 1.024 204 T CA -1.467 60.640 62.100 0.013 0.000 1.018 204 T CB 0.709 69.581 68.868 0.008 0.000 1.002 204 T HN 0.125 nan 8.240 nan 0.000 0.532 205 P HA -0.041 nan 4.420 nan 0.000 0.215 205 P C 1.717 179.013 177.300 -0.006 0.000 1.153 205 P CA 1.654 64.749 63.100 -0.008 0.000 0.853 205 P CB -0.373 31.322 31.700 -0.010 0.000 0.788 206 A N -0.142 122.676 122.820 -0.003 0.000 1.902 206 A HA -0.248 4.073 4.320 0.001 0.000 0.217 206 A C 2.149 179.733 177.584 -0.001 0.000 1.181 206 A CA 1.775 53.811 52.037 -0.002 0.000 0.623 206 A CB -1.252 17.748 19.000 -0.001 0.000 0.818 206 A HN 0.181 nan 8.150 nan 0.000 0.443 207 E N -0.784 119.416 120.200 0.001 0.000 2.051 207 E HA -0.202 4.148 4.350 0.001 0.000 0.192 207 E C 2.111 178.709 176.600 -0.002 0.000 0.991 207 E CA 1.463 57.864 56.400 0.002 0.000 0.799 207 E CB -0.403 29.300 29.700 0.005 0.000 0.748 207 E HN 0.685 nan 8.360 nan 0.000 0.449 208 C N 0.492 119.789 119.300 -0.005 0.000 2.413 208 C HA -0.131 4.330 4.460 0.001 0.000 0.276 208 C C 2.869 177.853 174.990 -0.011 0.000 1.248 208 C CA 1.207 60.218 59.018 -0.012 0.000 1.742 208 C CB -1.031 26.699 27.740 -0.017 0.000 2.017 208 C HN 0.523 nan 8.230 nan 0.000 0.481 209 T N 0.923 115.472 114.554 -0.008 0.000 2.708 209 T HA -0.253 4.097 4.350 0.001 0.000 0.266 209 T C 1.820 176.519 174.700 -0.003 0.000 1.037 209 T CA 1.813 63.910 62.100 -0.006 0.000 1.146 209 T CB -0.392 68.473 68.868 -0.005 0.000 0.865 209 T HN 0.630 nan 8.240 nan 0.000 0.435 210 M N 0.562 120.161 119.600 -0.001 0.000 2.108 210 M HA -0.070 4.411 4.480 0.001 0.000 0.261 210 M C 1.920 178.222 176.300 0.004 0.000 1.066 210 M CA 1.685 56.987 55.300 0.003 0.000 1.107 210 M CB -0.304 32.299 32.600 0.004 0.000 1.356 210 M HN 0.228 nan 8.290 nan 0.000 0.406 211 L N 0.015 121.238 121.223 -0.000 0.000 2.072 211 L HA -0.183 4.158 4.340 0.001 0.000 0.205 211 L C 2.484 179.353 176.870 -0.001 0.000 1.079 211 L CA 0.494 55.334 54.840 -0.001 0.000 0.752 211 L CB -0.826 41.226 42.059 -0.012 0.000 0.906 211 L HN 0.367 nan 8.230 nan 0.000 0.436 212 L N 0.386 121.606 121.223 -0.006 0.000 2.012 212 L HA -0.224 4.117 4.340 0.001 0.000 0.210 212 L C 2.199 179.071 176.870 0.003 0.000 1.073 212 L CA 1.874 56.712 54.840 -0.005 0.000 0.748 212 L CB -0.776 41.278 42.059 -0.008 0.000 0.891 212 L HN 0.257 nan 8.230 nan 0.000 0.431 213 N N -0.780 117.922 118.700 0.004 0.000 2.381 213 N HA -0.123 4.618 4.740 0.001 0.000 0.182 213 N C 1.716 177.233 175.510 0.012 0.000 1.025 213 N CA 1.293 54.347 53.050 0.007 0.000 0.888 213 N CB -0.252 38.239 38.487 0.006 0.000 0.965 213 N HN 0.477 nan 8.380 nan 0.000 0.438 214 M N -0.805 118.803 119.600 0.014 0.000 2.557 214 M HA 0.049 4.529 4.480 0.001 0.000 0.259 214 M C 0.837 177.152 176.300 0.025 0.000 1.086 214 M CA 0.626 55.939 55.300 0.021 0.000 1.096 214 M CB 0.228 32.843 32.600 0.025 0.000 1.424 214 M HN 0.248 nan 8.290 nan 0.000 0.488 215 G N -0.011 108.801 108.800 0.021 0.000 2.134 215 G HA2 -0.188 3.773 3.960 0.001 0.000 0.209 215 G HA3 -0.188 3.773 3.960 0.001 0.000 0.209 215 G C -0.169 174.746 174.900 0.025 0.000 0.993 215 G CA -0.498 44.616 45.100 0.024 0.000 0.669 215 G HN 0.450 nan 8.290 nan 0.000 0.519 216 C N 0.945 120.256 119.300 0.018 0.000 2.452 216 C HA 0.577 5.037 4.460 0.001 0.000 0.379 216 C C 1.335 176.324 174.990 -0.001 0.000 1.275 216 C CA -0.285 58.740 59.018 0.011 0.000 2.056 216 C CB 1.088 28.825 27.740 -0.005 0.000 2.506 216 C HN 0.471 nan 8.230 nan 0.000 0.560 217 D N 0.433 120.834 120.400 0.001 0.000 2.323 217 D HA 0.078 4.719 4.640 0.001 0.000 0.218 217 D C 0.501 176.785 176.300 -0.026 0.000 0.973 217 D CA 1.079 55.075 54.000 -0.006 0.000 0.890 217 D CB 0.544 41.352 40.800 0.013 0.000 1.011 217 D HN 0.548 nan 8.370 nan 0.000 0.499 218 V N -1.593 118.299 119.914 -0.036 0.000 3.078 218 V HA 0.717 4.838 4.120 0.001 0.000 0.311 218 V C -0.744 175.211 176.094 -0.230 0.000 1.138 218 V CA -0.988 61.268 62.300 -0.074 0.000 1.007 218 V CB 2.680 34.510 31.823 0.013 0.000 1.045 218 V HN -0.177 nan 8.190 nan 0.000 0.432 219 V N 1.915 121.679 119.914 -0.251 0.000 2.709 219 V HA 1.042 5.162 4.120 0.001 0.000 0.308 219 V C 0.206 176.105 176.094 -0.326 0.000 1.062 219 V CA 0.805 62.887 62.300 -0.363 0.000 0.901 219 V CB 1.441 33.166 31.823 -0.164 0.000 1.003 219 V HN 1.759 nan 8.190 nan 0.000 0.425 220 G N 4.426 112.950 108.800 -0.459 0.000 2.749 220 G HA2 0.505 4.466 3.960 0.001 0.000 0.300 220 G HA3 0.505 4.466 3.960 0.001 0.000 0.300 220 G C -0.665 174.300 174.900 0.109 0.000 1.352 220 G CA -0.545 44.538 45.100 -0.028 0.000 0.789 220 G HN 0.670 nan 8.290 nan 0.000 0.509 221 M N 0.961 120.720 119.600 0.265 0.000 2.502 221 M HA 0.310 4.790 4.480 0.001 0.000 0.351 221 M C 0.494 177.023 176.300 0.382 0.000 1.118 221 M CA -0.211 55.264 55.300 0.292 0.000 0.952 221 M CB 0.869 33.638 32.600 0.283 0.000 1.424 221 M HN 0.571 nan 8.290 nan 0.000 0.529 222 S N -2.391 113.551 115.700 0.403 0.000 2.880 222 S HA 0.707 5.178 4.470 0.001 0.000 0.308 222 S C 0.495 175.161 174.600 0.111 0.000 1.195 222 S CA 0.266 58.645 58.200 0.299 0.000 0.866 222 S CB 2.039 65.472 63.200 0.388 0.000 1.254 222 S HN 0.218 nan 8.310 nan 0.000 0.571 223 T N 0.923 115.460 114.554 -0.029 0.000 13.029 223 T HA -0.235 4.116 4.350 0.001 0.000 0.417 223 T C 1.302 175.871 174.700 -0.219 0.000 1.457 223 T CA 1.505 63.507 62.100 -0.163 0.000 2.388 223 T CB -2.242 66.416 68.868 -0.349 0.000 2.799 223 T HN 0.724 nan 8.240 nan 0.000 0.661 224 I N 2.480 122.883 120.570 -0.279 0.000 2.151 224 I HA -0.150 4.020 4.170 0.001 0.000 0.243 224 I C -0.691 175.095 176.117 -0.551 0.000 1.080 224 I CA 2.156 63.144 61.300 -0.520 0.000 1.339 224 I CB -1.366 36.152 38.000 -0.804 0.000 1.039 224 I HN 0.367 nan 8.210 nan 0.000 0.409 225 P HA -0.158 nan 4.420 nan 0.000 0.215 225 P C 1.336 178.528 177.300 -0.181 0.000 1.153 225 P CA 1.452 64.409 63.100 -0.238 0.000 0.853 225 P CB 0.026 31.684 31.700 -0.069 0.000 0.788 226 E N -0.704 119.399 120.200 -0.161 0.000 2.077 226 E HA -0.125 4.225 4.350 0.001 0.000 0.193 226 E C 2.020 178.542 176.600 -0.129 0.000 0.989 226 E CA 1.038 57.359 56.400 -0.131 0.000 0.800 226 E CB -1.095 28.539 29.700 -0.110 0.000 0.746 226 E HN -0.018 nan 8.360 nan 0.000 0.452 227 V N 0.399 120.220 119.914 -0.156 0.000 2.287 227 V HA -0.265 3.855 4.120 0.001 0.000 0.248 227 V C 2.239 178.257 176.094 -0.127 0.000 1.053 227 V CA 1.487 63.694 62.300 -0.155 0.000 1.027 227 V CB -0.496 31.226 31.823 -0.168 0.000 0.646 227 V HN 0.154 nan 8.190 nan 0.000 0.447 228 V N -0.114 119.718 119.914 -0.136 0.000 2.287 228 V HA -0.262 3.858 4.120 0.001 0.000 0.248 228 V C 2.310 178.390 176.094 -0.023 0.000 1.053 228 V CA 1.943 64.209 62.300 -0.056 0.000 1.027 228 V CB -0.541 31.244 31.823 -0.062 0.000 0.646 228 V HN 0.394 nan 8.190 nan 0.000 0.447 229 I N 0.388 120.919 120.570 -0.064 0.000 2.315 229 I HA -0.192 3.978 4.170 0.001 0.000 0.248 229 I C 2.700 178.817 176.117 -0.001 0.000 1.117 229 I CA 1.834 63.103 61.300 -0.052 0.000 1.404 229 I CB -1.670 36.257 38.000 -0.121 0.000 1.071 229 I HN 0.313 nan 8.210 nan 0.000 0.419 230 A N 1.063 123.862 122.820 -0.035 0.000 1.865 230 A HA -0.207 4.114 4.320 0.001 0.000 0.217 230 A C 2.378 179.961 177.584 -0.003 0.000 1.191 230 A CA 1.399 53.420 52.037 -0.025 0.000 0.623 230 A CB -0.447 18.521 19.000 -0.054 0.000 0.826 230 A HN 0.233 nan 8.150 nan 0.000 0.444 231 R N -0.803 119.690 120.500 -0.013 0.000 2.096 231 R HA -0.120 4.221 4.340 0.001 0.000 0.235 231 R C 2.129 178.460 176.300 0.051 0.000 1.127 231 R CA 1.459 57.556 56.100 -0.004 0.000 0.968 231 R CB -1.293 28.989 30.300 -0.029 0.000 0.861 231 R HN 0.864 nan 8.270 nan 0.000 0.440 232 H N 0.572 119.636 119.070 -0.011 0.000 2.352 232 H HA -0.134 4.422 4.556 0.001 0.000 0.299 232 H C 1.329 176.680 175.328 0.038 0.000 1.097 232 H CA 1.997 58.053 56.048 0.013 0.000 1.311 232 H CB 0.223 29.986 29.762 0.002 0.000 1.377 232 H HN 0.343 nan 8.280 nan 0.000 0.504 233 C N -0.623 118.702 119.300 0.042 0.000 2.693 233 C HA 0.566 5.027 4.460 0.001 0.000 0.286 233 C C 1.617 176.617 174.990 0.017 0.000 1.277 233 C CA 0.260 59.300 59.018 0.037 0.000 1.705 233 C CB -0.605 27.249 27.740 0.190 0.000 1.879 233 C HN 0.752 nan 8.230 nan 0.000 0.607 234 G N 1.372 110.168 108.800 -0.006 0.000 2.136 234 G HA2 -0.218 3.743 3.960 0.001 0.000 0.242 234 G HA3 -0.218 3.743 3.960 0.001 0.000 0.242 234 G C -0.207 174.690 174.900 -0.005 0.000 0.989 234 G CA 0.216 45.309 45.100 -0.011 0.000 0.682 234 G HN 0.717 nan 8.290 nan 0.000 0.522 235 I N 1.181 121.751 120.570 -0.001 0.000 2.416 235 I HA 0.178 4.349 4.170 0.001 0.000 0.288 235 I C 1.106 177.208 176.117 -0.025 0.000 1.051 235 I CA -0.353 60.943 61.300 -0.007 0.000 1.375 235 I CB 0.834 38.833 38.000 -0.003 0.000 1.407 235 I HN 0.204 nan 8.210 nan 0.000 0.516 236 Q N 4.464 124.250 119.800 -0.023 0.000 2.392 236 Q HA 0.349 4.689 4.340 0.001 0.000 0.262 236 Q C -0.906 175.077 176.000 -0.029 0.000 1.003 236 Q CA -0.185 55.600 55.803 -0.029 0.000 0.888 236 Q CB 1.568 30.294 28.738 -0.021 0.000 1.260 236 Q HN 0.421 nan 8.270 nan 0.000 0.435 237 V N 3.073 122.965 119.914 -0.036 0.000 2.588 237 V HA 0.444 4.564 4.120 0.001 0.000 0.304 237 V C -1.143 175.003 176.094 0.087 0.000 1.042 237 V CA -0.719 61.564 62.300 -0.029 0.000 0.877 237 V CB 1.272 32.998 31.823 -0.163 0.000 0.996 237 V HN 0.638 nan 8.190 nan 0.000 0.425 238 F N 4.127 124.035 119.950 -0.070 0.000 2.507 238 F HA 0.858 5.386 4.527 0.001 0.000 0.325 238 F C -0.031 175.747 175.800 -0.037 0.000 1.116 238 F CA -0.332 57.625 58.000 -0.072 0.000 0.930 238 F CB 1.475 40.337 39.000 -0.230 0.000 1.146 238 F HN 0.609 nan 8.300 nan 0.000 0.447 239 A N 5.181 127.568 122.820 -0.723 0.000 2.486 239 A HA 0.823 5.143 4.320 0.001 0.000 0.300 239 A C -2.021 175.159 177.584 -0.675 0.000 1.048 239 A CA -0.667 51.059 52.037 -0.518 0.000 0.696 239 A CB 1.707 20.634 19.000 -0.122 0.000 1.278 239 A HN 0.652 nan 8.150 nan 0.000 0.405 240 V N 1.000 120.688 119.914 -0.377 0.000 2.760 240 V HA 0.570 4.690 4.120 0.001 0.000 0.309 240 V C 0.077 176.207 176.094 0.059 0.000 1.077 240 V CA -0.649 61.562 62.300 -0.148 0.000 0.910 240 V CB 2.074 33.870 31.823 -0.044 0.000 1.008 240 V HN 0.871 nan 8.190 nan 0.000 0.424 241 S N 4.093 119.880 115.700 0.145 0.000 2.508 241 S HA 0.594 5.064 4.470 0.001 0.000 0.284 241 S C -0.458 174.324 174.600 0.302 0.000 1.192 241 S CA -0.448 57.880 58.200 0.212 0.000 1.070 241 S CB 1.241 64.585 63.200 0.239 0.000 1.004 241 S HN 0.638 nan 8.310 nan 0.000 0.493 242 L N 4.291 125.675 121.223 0.268 0.000 2.276 242 L HA 0.430 4.771 4.340 0.001 0.000 0.286 242 L C -0.819 176.118 176.870 0.112 0.000 1.061 242 L CA -0.626 54.356 54.840 0.237 0.000 0.807 242 L CB 1.004 43.192 42.059 0.215 0.000 1.177 242 L HN 0.381 nan 8.230 nan 0.000 0.429 243 V N 4.813 124.751 119.914 0.041 0.000 2.364 243 V HA 0.013 4.133 4.120 0.001 0.000 0.252 243 V C 1.447 177.524 176.094 -0.027 0.000 1.075 243 V CA 0.384 62.683 62.300 -0.001 0.000 1.033 243 V CB 0.464 32.260 31.823 -0.044 0.000 1.116 243 V HN 0.960 nan 8.190 nan 0.000 0.488 244 T N 1.016 115.564 114.554 -0.010 0.000 3.081 244 T HA 0.146 4.497 4.350 0.001 0.000 0.250 244 T C 0.451 175.120 174.700 -0.052 0.000 1.100 244 T CA 0.251 62.337 62.100 -0.025 0.000 1.038 244 T CB -0.328 68.539 68.868 -0.001 0.000 0.962 244 T HN 0.778 nan 8.240 nan 0.000 0.516 245 N N -0.339 118.323 118.700 -0.063 0.000 2.598 245 N HA 0.469 5.209 4.740 0.001 0.000 0.263 245 N C -1.763 173.697 175.510 -0.084 0.000 1.254 245 N CA -1.151 51.846 53.050 -0.089 0.000 0.863 245 N CB 0.954 39.358 38.487 -0.138 0.000 1.586 245 N HN -0.146 nan 8.380 nan 0.000 0.491 246 I N 1.524 122.043 120.570 -0.084 0.000 2.321 246 I HA 0.280 4.450 4.170 0.001 0.000 0.291 246 I C 0.198 176.267 176.117 -0.079 0.000 0.998 246 I CA -0.469 60.786 61.300 -0.074 0.000 1.227 246 I CB 0.887 38.849 38.000 -0.064 0.000 1.368 246 I HN 0.638 nan 8.210 nan 0.000 0.466 247 S N 5.188 120.845 115.700 -0.072 0.000 2.549 247 S HA 0.206 4.676 4.470 0.001 0.000 0.286 247 S C 0.287 174.853 174.600 -0.056 0.000 1.314 247 S CA -0.524 57.636 58.200 -0.068 0.000 1.062 247 S CB 0.839 64.007 63.200 -0.053 0.000 0.865 247 S HN 0.343 nan 8.310 nan 0.000 0.498 248 V N 4.836 124.717 119.914 -0.055 0.000 2.488 248 V HA 0.113 4.233 4.120 0.001 0.000 0.277 248 V C 0.667 176.743 176.094 -0.031 0.000 1.046 248 V CA -0.227 62.048 62.300 -0.042 0.000 0.986 248 V CB 1.037 32.834 31.823 -0.043 0.000 0.989 248 V HN 0.724 nan 8.190 nan 0.000 0.475 249 L N 3.776 124.984 121.223 -0.025 0.000 2.463 249 L HA 0.248 4.589 4.340 0.001 0.000 0.219 249 L C 0.526 177.387 176.870 -0.015 0.000 1.088 249 L CA 0.676 55.504 54.840 -0.019 0.000 0.849 249 L CB -0.476 41.572 42.059 -0.018 0.000 1.012 249 L HN 0.926 nan 8.230 nan 0.000 0.468 250 D N -2.515 117.876 120.400 -0.015 0.000 2.671 250 D HA 0.438 5.079 4.640 0.001 0.000 0.232 250 D C -0.443 175.849 176.300 -0.013 0.000 1.114 250 D CA -0.681 53.312 54.000 -0.012 0.000 0.858 250 D CB 1.727 42.521 40.800 -0.011 0.000 1.544 250 D HN -0.281 nan 8.370 nan 0.000 0.471 251 V N 0.137 120.045 119.914 -0.010 0.000 2.811 251 V HA 0.631 4.751 4.120 0.001 0.000 0.302 251 V C 0.833 176.921 176.094 -0.010 0.000 1.063 251 V CA 0.655 62.950 62.300 -0.010 0.000 1.088 251 V CB 0.136 31.955 31.823 -0.007 0.000 0.982 251 V HN 0.981 nan 8.190 nan 0.000 0.485 261 E N -0.328 119.863 120.200 -0.016 0.000 2.281 261 E HA 0.453 4.804 4.350 0.001 0.000 0.262 261 E C 0.259 176.850 176.600 -0.015 0.000 0.933 261 E CA -0.582 55.809 56.400 -0.015 0.000 0.809 261 E CB 1.621 31.311 29.700 -0.016 0.000 1.242 261 E HN 0.239 nan 8.360 nan 0.000 0.418 262 V N 0.614 120.520 119.914 -0.013 0.000 2.458 262 V HA 0.384 4.504 4.120 0.001 0.000 0.287 262 V C 0.224 176.309 176.094 -0.015 0.000 1.009 262 V CA 0.476 62.768 62.300 -0.013 0.000 1.091 262 V CB -0.656 31.161 31.823 -0.011 0.000 0.960 262 V HN 0.442 nan 8.190 nan 0.000 0.476 263 L N 4.732 125.946 121.223 -0.016 0.000 2.356 263 L HA 1.004 5.344 4.340 0.001 0.000 0.277 263 L C 0.375 177.234 176.870 -0.018 0.000 0.996 263 L CA -0.520 54.309 54.840 -0.019 0.000 0.822 263 L CB 0.777 42.823 42.059 -0.022 0.000 1.256 263 L HN 1.783 nan 8.230 nan 0.000 0.413 264 A N 2.266 125.075 122.820 -0.019 0.000 2.309 264 A HA 0.852 5.172 4.320 0.001 0.000 0.298 264 A C 0.656 178.228 177.584 -0.020 0.000 1.165 264 A CA 0.295 52.322 52.037 -0.017 0.000 0.821 264 A CB 0.472 19.462 19.000 -0.017 0.000 1.102 264 A HN 2.351 nan 8.150 nan 0.000 0.500 265 T N 1.602 116.146 114.554 -0.017 0.000 3.410 265 T HA 0.588 4.938 4.350 0.001 0.000 0.328 265 T C 0.459 175.151 174.700 -0.013 0.000 1.567 265 T CA 0.103 62.193 62.100 -0.017 0.000 1.626 265 T CB -0.124 68.735 68.868 -0.015 0.000 0.939 265 T HN 1.202 nan 8.240 nan 0.000 0.656 266 G N 0.114 108.905 108.800 -0.015 0.000 2.588 266 G HA2 0.588 4.548 3.960 0.001 0.000 0.281 266 G HA3 0.588 4.548 3.960 0.001 0.000 0.281 266 G C 0.745 175.639 174.900 -0.010 0.000 1.236 266 G CA 0.147 45.240 45.100 -0.012 0.000 0.969 266 G HN 0.963 nan 8.290 nan 0.000 0.504 267 A N -0.972 121.844 122.820 -0.007 0.000 2.574 267 A HA 0.259 4.579 4.320 0.001 0.000 0.283 267 A C 1.597 179.180 177.584 -0.001 0.000 1.270 267 A CA 0.109 52.145 52.037 -0.002 0.000 0.945 267 A CB 0.148 19.147 19.000 -0.001 0.000 1.127 267 A HN 0.545 nan 8.150 nan 0.000 0.522 268 Q N 0.656 120.451 119.800 -0.008 0.000 2.079 268 Q HA -0.159 4.182 4.340 0.001 0.000 0.200 268 Q C 1.642 177.642 176.000 -0.001 0.000 0.974 268 Q CA 1.213 57.010 55.803 -0.011 0.000 0.840 268 Q CB -0.140 28.586 28.738 -0.020 0.000 0.898 268 Q HN 0.539 nan 8.270 nan 0.000 0.430 269 R N 0.152 120.654 120.500 0.003 0.000 2.096 269 R HA -0.050 4.290 4.340 0.001 0.000 0.235 269 R C 2.171 178.547 176.300 0.127 0.000 1.127 269 R CA 1.183 57.313 56.100 0.050 0.000 0.968 269 R CB -1.074 29.213 30.300 -0.021 0.000 0.861 269 R HN 0.348 nan 8.270 nan 0.000 0.440 270 A N 1.410 124.270 122.820 0.066 0.000 1.902 270 A HA -0.182 4.138 4.320 0.001 0.000 0.217 270 A C 2.038 179.632 177.584 0.018 0.000 1.181 270 A CA 1.501 53.564 52.037 0.043 0.000 0.623 270 A CB -0.349 18.661 19.000 0.015 0.000 0.818 270 A HN 0.376 nan 8.150 nan 0.000 0.443 271 E N -0.814 119.393 120.200 0.011 0.000 2.106 271 E HA -0.171 4.179 4.350 0.001 0.000 0.192 271 E C 1.952 178.548 176.600 -0.008 0.000 0.984 271 E CA 1.122 57.521 56.400 -0.002 0.000 0.806 271 E CB -0.271 29.426 29.700 -0.006 0.000 0.750 271 E HN 0.488 nan 8.360 nan 0.000 0.458 272 L N 0.917 122.136 121.223 -0.007 0.000 2.017 272 L HA -0.143 4.198 4.340 0.001 0.000 0.208 272 L C 2.310 179.149 176.870 -0.052 0.000 1.073 272 L CA 1.672 56.462 54.840 -0.083 0.000 0.745 272 L CB -0.413 41.593 42.059 -0.089 0.000 0.894 272 L HN 0.128 nan 8.230 nan 0.000 0.432 273 M N -1.200 118.436 119.600 0.060 0.000 2.159 273 M HA -0.258 4.222 4.480 0.001 0.000 0.263 273 M C 2.318 178.610 176.300 -0.013 0.000 1.063 273 M CA 1.881 57.196 55.300 0.026 0.000 1.110 273 M CB -0.183 32.417 32.600 0.001 0.000 1.374 273 M HN 0.520 nan 8.290 nan 0.000 0.411 274 Q N -0.895 118.878 119.800 -0.046 0.000 2.050 274 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 274 Q C 2.019 178.074 176.000 0.091 0.000 0.980 274 Q CA 2.179 57.964 55.803 -0.029 0.000 0.840 274 Q CB -0.269 28.454 28.738 -0.025 0.000 0.898 274 Q HN 0.528 nan 8.270 nan 0.000 0.424 275 S N -0.284 115.469 115.700 0.088 0.000 2.370 275 S HA -0.181 4.289 4.470 0.001 0.000 0.226 275 S C 1.445 176.212 174.600 0.277 0.000 1.033 275 S CA 1.388 59.666 58.200 0.131 0.000 1.011 275 S CB -0.582 62.657 63.200 0.066 0.000 0.852 275 S HN 0.662 nan 8.310 nan 0.000 0.457 276 W N 1.335 122.685 121.300 0.084 0.000 2.335 276 W HA -0.061 4.599 4.660 0.000 0.000 0.311 276 W C 1.707 178.391 176.519 0.274 0.000 1.213 276 W CA 0.994 58.478 57.345 0.231 0.000 1.274 276 W CB -1.264 28.315 29.460 0.198 0.000 1.148 276 W HN 0.366 nan 8.180 nan 0.000 0.498 277 F N 1.008 121.000 119.950 0.070 0.000 2.134 277 F HA -0.171 4.356 4.527 0.001 0.000 0.299 277 F C 2.388 178.167 175.800 -0.035 0.000 1.097 277 F CA 1.992 59.944 58.000 -0.081 0.000 1.264 277 F CB -1.174 37.800 39.000 -0.044 0.000 1.001 277 F HN -0.010 nan 8.300 nan 0.000 0.479 278 E N -0.049 120.283 120.200 0.221 0.000 2.077 278 E HA -0.225 4.125 4.350 0.001 0.000 0.193 278 E C 2.066 178.721 176.600 0.091 0.000 0.989 278 E CA 1.371 57.846 56.400 0.125 0.000 0.800 278 E CB -0.187 29.581 29.700 0.114 0.000 0.746 278 E HN 0.398 nan 8.360 nan 0.000 0.452 279 K N 0.272 120.755 120.400 0.140 0.000 2.228 279 K HA -0.024 4.297 4.320 0.001 0.000 0.202 279 K C 2.073 178.703 176.600 0.050 0.000 1.051 279 K CA 0.586 56.945 56.287 0.121 0.000 0.960 279 K CB 0.063 32.684 32.500 0.202 0.000 0.743 279 K HN 0.098 nan 8.250 nan 0.000 0.458 280 I N 0.992 121.554 120.570 -0.014 0.000 2.202 280 I HA -0.276 3.895 4.170 0.001 0.000 0.242 280 I C 2.136 178.157 176.117 -0.160 0.000 1.091 280 I CA 1.304 62.497 61.300 -0.178 0.000 1.368 280 I CB -0.216 37.499 38.000 -0.474 0.000 1.058 280 I HN 0.078 nan 8.210 nan 0.000 0.410 281 I N 0.696 121.190 120.570 -0.126 0.000 2.264 281 I HA -0.296 3.875 4.170 0.001 0.000 0.248 281 I C 2.558 178.643 176.117 -0.053 0.000 1.111 281 I CA 1.351 62.596 61.300 -0.092 0.000 1.382 281 I CB -0.324 37.648 38.000 -0.048 0.000 1.060 281 I HN 0.261 nan 8.210 nan 0.000 0.418 282 E N 1.665 121.850 120.200 -0.025 0.000 2.171 282 E HA -0.231 4.119 4.350 0.001 0.000 0.197 282 E C 1.715 178.302 176.600 -0.021 0.000 0.997 282 E CA 1.618 58.013 56.400 -0.009 0.000 0.810 282 E CB 0.018 29.726 29.700 0.013 0.000 0.738 282 E HN 0.356 nan 8.360 nan 0.000 0.467 283 K N -0.425 119.951 120.400 -0.040 0.000 2.358 283 K HA 0.204 4.524 4.320 0.001 0.000 0.200 283 K C 0.011 176.574 176.600 -0.062 0.000 1.030 283 K CA -0.265 55.996 56.287 -0.043 0.000 1.097 283 K CB 0.485 32.960 32.500 -0.041 0.000 0.862 283 K HN 0.139 nan 8.250 nan 0.000 0.534 284 L N 3.100 124.276 121.223 -0.079 0.000 2.483 284 L HA 0.049 4.389 4.340 0.001 0.000 0.276 284 L C -1.993 174.845 176.870 -0.054 0.000 1.213 284 L CA -1.592 53.197 54.840 -0.084 0.000 0.843 284 L CB -0.310 41.691 42.059 -0.095 0.000 1.107 284 L HN -0.118 nan 8.230 nan 0.000 0.487 285 P HA 0.133 nan 4.420 nan 0.000 0.269 285 P C -1.101 176.182 177.300 -0.028 0.000 1.215 285 P CA -0.246 62.834 63.100 -0.034 0.000 0.780 285 P CB 0.549 32.230 31.700 -0.032 0.000 0.898 286 K N 2.077 122.465 120.400 -0.020 0.000 2.471 286 K HA 0.252 4.573 4.320 0.001 0.000 0.252 286 K C -0.693 175.901 176.600 -0.010 0.000 0.938 286 K CA -0.686 55.592 56.287 -0.014 0.000 0.796 286 K CB 1.181 33.674 32.500 -0.011 0.000 1.161 286 K HN 0.306 nan 8.250 nan 0.000 0.425 287 D N 0.000 120.395 120.400 -0.008 0.000 6.856 287 D HA 0.000 4.640 4.640 0.001 0.000 0.175 287 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 287 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683