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 1jd2_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT IFSPEGRLYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD YGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE ALTYDRLEFA TIGANVYQKI FKPQEIKDIL VKTGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.974 174.900 0.123 0.000 0.946 4 G CA 0.000 45.139 45.100 0.065 0.000 0.502 5 S N -0.828 114.943 115.700 0.117 0.000 2.514 5 S HA 0.081 4.551 4.470 0.000 0.000 0.223 5 S C 2.129 176.823 174.600 0.157 0.000 1.046 5 S CA 0.053 58.371 58.200 0.198 0.000 0.914 5 S CB 0.171 63.448 63.200 0.129 0.000 0.807 5 S HN 0.551 nan 8.310 nan 0.000 0.497 6 R N 1.843 122.380 120.500 0.063 0.000 2.133 6 R HA -0.108 4.232 4.340 0.000 0.000 0.247 6 R C 2.352 178.636 176.300 -0.027 0.000 1.151 6 R CA 1.357 57.471 56.100 0.024 0.000 0.971 6 R CB -0.331 29.971 30.300 0.003 0.000 0.866 6 R HN 0.289 nan 8.270 nan 0.000 0.447 7 R N 0.214 120.645 120.500 -0.116 0.000 2.119 7 R HA -0.212 4.128 4.340 0.000 0.000 0.246 7 R C 1.014 177.063 176.300 -0.420 0.000 1.146 7 R CA 1.886 57.780 56.100 -0.342 0.000 0.962 7 R CB -0.127 29.818 30.300 -0.591 0.000 0.863 7 R HN 0.341 nan 8.270 nan 0.000 0.442 8 Y N -0.821 119.482 120.300 0.004 0.000 2.468 8 Y HA 0.185 4.735 4.550 0.000 0.000 0.268 8 Y C -0.060 175.843 175.900 0.005 0.000 1.177 8 Y CA -0.667 57.435 58.100 0.004 0.000 1.265 8 Y CB 0.161 38.623 38.460 0.002 0.000 1.103 8 Y HN -0.057 nan 8.280 nan 0.000 0.522 9 D N 0.106 120.566 120.400 0.100 0.000 2.325 9 D HA 0.091 4.731 4.640 0.000 0.000 0.251 9 D C 0.423 176.751 176.300 0.047 0.000 1.196 9 D CA 0.155 54.197 54.000 0.070 0.000 0.866 9 D CB 1.049 41.880 40.800 0.051 0.000 1.101 9 D HN -0.008 nan 8.370 nan 0.000 0.476 10 S N 3.330 119.060 115.700 0.049 0.000 2.803 10 S HA 0.028 4.498 4.470 0.000 0.000 0.228 10 S C 0.263 174.889 174.600 0.043 0.000 0.953 10 S CA -0.393 57.832 58.200 0.042 0.000 0.983 10 S CB -0.359 62.867 63.200 0.043 0.000 0.784 10 S HN 0.527 nan 8.310 nan 0.000 0.498 11 R N 1.727 122.250 120.500 0.039 0.000 2.403 11 R HA -0.165 4.175 4.340 0.000 0.000 0.234 11 R C 1.254 177.577 176.300 0.038 0.000 0.807 11 R CA 0.791 56.913 56.100 0.036 0.000 0.615 11 R CB -1.962 28.367 30.300 0.049 0.000 1.559 11 R HN 0.610 nan 8.270 nan 0.000 0.538 12 T N -3.702 110.860 114.554 0.014 0.000 3.055 12 T HA -0.101 4.249 4.350 0.000 0.000 0.265 12 T C 1.409 176.084 174.700 -0.042 0.000 1.111 12 T CA 1.147 63.248 62.100 0.002 0.000 1.118 12 T CB 0.149 69.015 68.868 -0.003 0.000 0.909 12 T HN 0.554 nan 8.240 nan 0.000 0.501 13 T N 0.921 115.431 114.554 -0.074 0.000 3.243 13 T HA 0.502 4.852 4.350 0.000 0.000 0.264 13 T C 0.676 175.233 174.700 -0.240 0.000 1.000 13 T CA -0.895 61.109 62.100 -0.160 0.000 0.901 13 T CB -0.985 67.794 68.868 -0.149 0.000 1.083 13 T HN 0.700 nan 8.240 nan 0.000 0.559 14 I N -2.400 118.066 120.570 -0.173 0.000 3.110 14 I HA 0.747 4.917 4.170 0.000 0.000 0.314 14 I C -0.555 175.357 176.117 -0.342 0.000 1.020 14 I CA -1.317 59.870 61.300 -0.188 0.000 1.169 14 I CB 0.601 38.582 38.000 -0.032 0.000 1.437 14 I HN -0.163 nan 8.210 nan 0.000 0.595 15 F N 1.271 121.069 119.950 -0.254 0.000 2.450 15 F HA 0.421 4.948 4.527 0.000 0.000 0.332 15 F C 0.707 176.207 175.800 -0.500 0.000 1.093 15 F CA -0.624 57.173 58.000 -0.338 0.000 1.003 15 F CB 1.922 40.813 39.000 -0.181 0.000 1.151 15 F HN 0.616 nan 8.300 nan 0.000 0.474 16 S N 2.690 118.164 115.700 -0.377 0.000 2.601 16 S HA 0.321 4.791 4.470 0.000 0.000 0.271 16 S C -2.094 172.459 174.600 -0.078 0.000 1.305 16 S CA -1.086 56.894 58.200 -0.367 0.000 1.022 16 S CB 1.341 64.416 63.200 -0.208 0.000 0.940 16 S HN 0.395 nan 8.310 nan 0.000 0.525 17 P HA -0.053 nan 4.420 nan 0.000 0.224 17 P C 0.307 177.592 177.300 -0.024 0.000 1.142 17 P CA 1.051 64.153 63.100 0.005 0.000 0.778 17 P CB -0.009 31.718 31.700 0.044 0.000 0.764 18 E N -1.950 118.239 120.200 -0.017 0.000 2.474 18 E HA 0.283 4.633 4.350 0.000 0.000 0.195 18 E C 1.306 177.863 176.600 -0.071 0.000 1.039 18 E CA 0.421 56.807 56.400 -0.025 0.000 0.881 18 E CB -0.536 29.176 29.700 0.019 0.000 0.970 18 E HN 0.069 nan 8.360 nan 0.000 0.486 19 G N 1.237 109.957 108.800 -0.134 0.000 2.147 19 G HA2 -0.334 3.626 3.960 0.000 0.000 0.244 19 G HA3 -0.334 3.626 3.960 0.000 0.000 0.244 19 G C 0.094 174.954 174.900 -0.065 0.000 1.005 19 G CA 0.108 45.059 45.100 -0.248 0.000 0.713 19 G HN 0.177 nan 8.290 nan 0.000 0.515 20 R N -1.270 119.254 120.500 0.040 0.000 2.873 20 R HA 0.725 5.065 4.340 0.000 0.000 0.264 20 R C -0.041 176.307 176.300 0.080 0.000 1.026 20 R CA -1.012 55.141 56.100 0.089 0.000 1.002 20 R CB 1.142 31.474 30.300 0.053 0.000 1.174 20 R HN 0.126 nan 8.270 nan 0.000 0.488 21 L N 3.318 124.555 121.223 0.024 0.000 2.270 21 L HA 0.215 4.555 4.340 0.000 0.000 0.286 21 L C 0.498 177.283 176.870 -0.142 0.000 1.059 21 L CA -0.384 54.378 54.840 -0.130 0.000 0.839 21 L CB 0.236 42.217 42.059 -0.131 0.000 1.221 21 L HN 0.648 nan 8.230 nan 0.000 0.431 22 Y N 1.034 121.197 120.300 -0.229 0.000 1.929 22 Y HA -0.386 4.164 4.550 -0.000 0.000 0.247 22 Y C 2.406 177.885 175.900 -0.702 0.000 1.176 22 Y CA 1.633 59.390 58.100 -0.571 0.000 1.075 22 Y CB -0.528 37.595 38.460 -0.562 0.000 0.907 22 Y HN 0.579 nan 8.280 nan 0.000 0.499 23 Q N -0.303 119.357 119.800 -0.234 0.000 2.152 23 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 23 Q C 2.487 178.469 176.000 -0.030 0.000 0.985 23 Q CA 1.760 57.490 55.803 -0.121 0.000 0.863 23 Q CB -0.931 27.785 28.738 -0.037 0.000 0.904 23 Q HN 0.458 nan 8.270 nan 0.000 0.422 24 V N 1.405 121.299 119.914 -0.034 0.000 2.307 24 V HA -0.209 3.911 4.120 0.000 0.000 0.245 24 V C 2.322 178.448 176.094 0.052 0.000 1.045 24 V CA 1.625 63.935 62.300 0.017 0.000 1.024 24 V CB -0.469 31.362 31.823 0.014 0.000 0.651 24 V HN 0.260 nan 8.190 nan 0.000 0.449 25 E N -0.120 120.107 120.200 0.046 0.000 2.038 25 E HA -0.213 4.137 4.350 0.000 0.000 0.195 25 E C 2.243 178.992 176.600 0.248 0.000 1.000 25 E CA 1.625 58.102 56.400 0.128 0.000 0.803 25 E CB -0.509 29.277 29.700 0.144 0.000 0.750 25 E HN 0.662 nan 8.360 nan 0.000 0.448 26 Y N 0.466 120.806 120.300 0.067 0.000 2.315 26 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 26 Y C 2.337 178.255 175.900 0.031 0.000 1.154 26 Y CA 0.435 58.563 58.100 0.047 0.000 1.229 26 Y CB -1.304 37.184 38.460 0.046 0.000 0.980 26 Y HN 0.019 nan 8.280 nan 0.000 0.540 27 A N 0.041 122.967 122.820 0.176 0.000 1.897 27 A HA -0.078 4.242 4.320 0.000 0.000 0.215 27 A C 2.273 179.889 177.584 0.054 0.000 1.181 27 A CA 1.039 53.134 52.037 0.097 0.000 0.620 27 A CB -1.037 18.004 19.000 0.069 0.000 0.821 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 L N -0.319 120.934 121.223 0.050 0.000 2.127 28 L HA -0.214 4.126 4.340 0.000 0.000 0.211 28 L C 2.477 179.324 176.870 -0.038 0.000 1.089 28 L CA 1.798 56.643 54.840 0.008 0.000 0.757 28 L CB -0.439 41.633 42.059 0.023 0.000 0.899 28 L HN 0.496 nan 8.230 nan 0.000 0.434 29 E N -0.361 119.829 120.200 -0.016 0.000 2.051 29 E HA -0.220 4.130 4.350 0.000 0.000 0.192 29 E C 2.407 178.889 176.600 -0.198 0.000 0.991 29 E CA 1.605 57.942 56.400 -0.105 0.000 0.799 29 E CB -0.310 29.384 29.700 -0.009 0.000 0.748 29 E HN 0.248 nan 8.360 nan 0.000 0.449 30 S N -0.602 115.094 115.700 -0.007 0.000 2.374 30 S HA -0.174 4.296 4.470 0.000 0.000 0.227 30 S C 1.955 176.560 174.600 0.008 0.000 1.037 30 S CA 1.560 59.817 58.200 0.095 0.000 1.024 30 S CB -0.447 62.800 63.200 0.080 0.000 0.861 30 S HN 0.389 nan 8.310 nan 0.000 0.456 31 I N 1.654 122.192 120.570 -0.054 0.000 2.226 31 I HA -0.160 4.010 4.170 0.000 0.000 0.245 31 I C 2.538 178.582 176.117 -0.122 0.000 1.100 31 I CA 1.428 62.685 61.300 -0.072 0.000 1.374 31 I CB -0.652 37.307 38.000 -0.068 0.000 1.057 31 I HN 0.428 nan 8.210 nan 0.000 0.413 32 S N -0.124 115.445 115.700 -0.219 0.000 2.465 32 S HA -0.199 4.271 4.470 0.000 0.000 0.241 32 S C 1.603 176.066 174.600 -0.228 0.000 1.000 32 S CA 1.014 59.071 58.200 -0.238 0.000 0.964 32 S CB -0.689 62.346 63.200 -0.275 0.000 0.763 32 S HN 0.501 nan 8.310 nan 0.000 0.512 33 H N 1.367 120.424 119.070 -0.022 0.000 2.548 33 H HA 0.533 5.089 4.556 0.000 0.000 0.265 33 H C 1.085 176.399 175.328 -0.024 0.000 0.969 33 H CA 0.373 56.408 56.048 -0.022 0.000 1.155 33 H CB -0.439 29.311 29.762 -0.020 0.000 1.394 33 H HN 0.560 nan 8.280 nan 0.000 0.570 34 A N 0.927 123.778 122.820 0.051 0.000 2.302 34 A HA 0.512 4.832 4.320 0.000 0.000 0.285 34 A C 1.051 178.635 177.584 -0.001 0.000 1.105 34 A CA 0.033 52.082 52.037 0.021 0.000 0.816 34 A CB 0.174 19.171 19.000 -0.007 0.000 1.067 34 A HN 0.313 nan 8.150 nan 0.000 0.489 35 G N 0.592 109.390 108.800 -0.003 0.000 2.568 35 G HA2 0.369 4.329 3.960 0.000 0.000 0.231 35 G HA3 0.369 4.329 3.960 0.000 0.000 0.231 35 G C 0.224 175.109 174.900 -0.024 0.000 1.261 35 G CA 0.372 45.465 45.100 -0.011 0.000 0.855 35 G HN 0.813 nan 8.290 nan 0.000 0.576 36 T N 0.722 115.260 114.554 -0.026 0.000 2.869 36 T HA 0.552 4.902 4.350 0.000 0.000 0.295 36 T C 0.467 175.143 174.700 -0.039 0.000 0.987 36 T CA 0.412 62.489 62.100 -0.038 0.000 1.109 36 T CB 1.508 70.355 68.868 -0.036 0.000 0.932 36 T HN 0.953 nan 8.240 nan 0.000 0.518 37 A N 3.251 126.037 122.820 -0.057 0.000 2.401 37 A HA 0.897 5.217 4.320 0.000 0.000 0.310 37 A C -0.779 176.758 177.584 -0.079 0.000 1.075 37 A CA -0.886 51.115 52.037 -0.060 0.000 0.746 37 A CB 1.032 19.994 19.000 -0.062 0.000 1.277 37 A HN 0.837 nan 8.150 nan 0.000 0.425 38 I N 0.373 120.893 120.570 -0.082 0.000 2.894 38 I HA 0.681 4.851 4.170 0.000 0.000 0.302 38 I C 0.152 176.203 176.117 -0.110 0.000 1.188 38 I CA -0.820 60.422 61.300 -0.098 0.000 1.014 38 I CB 2.758 40.712 38.000 -0.078 0.000 1.242 38 I HN 0.791 nan 8.210 nan 0.000 0.430 39 G N 4.569 113.303 108.800 -0.110 0.000 2.662 39 G HA2 0.825 4.785 3.960 0.000 0.000 0.302 39 G HA3 0.825 4.785 3.960 0.000 0.000 0.302 39 G C -1.374 173.470 174.900 -0.094 0.000 1.389 39 G CA -0.425 44.620 45.100 -0.093 0.000 0.998 39 G HN 0.460 nan 8.290 nan 0.000 0.502 40 I N 2.384 122.908 120.570 -0.077 0.000 2.499 40 I HA 0.346 4.516 4.170 0.000 0.000 0.288 40 I C -0.168 175.932 176.117 -0.028 0.000 1.048 40 I CA -0.667 60.587 61.300 -0.077 0.000 1.062 40 I CB 2.440 40.421 38.000 -0.031 0.000 1.238 40 I HN 0.271 nan 8.210 nan 0.000 0.426 41 M N 5.873 125.460 119.600 -0.022 0.000 2.108 41 M HA 0.630 5.110 4.480 0.000 0.000 0.354 41 M C -0.386 175.965 176.300 0.085 0.000 1.229 41 M CA -0.114 55.205 55.300 0.032 0.000 1.081 41 M CB 1.184 33.816 32.600 0.054 0.000 1.606 41 M HN 0.806 nan 8.290 nan 0.000 0.467 42 A N 3.195 126.004 122.820 -0.019 0.000 2.247 42 A HA 0.560 4.880 4.320 0.000 0.000 0.313 42 A C 0.833 178.363 177.584 -0.090 0.000 1.109 42 A CA -0.100 51.919 52.037 -0.032 0.000 0.890 42 A CB 0.458 19.411 19.000 -0.077 0.000 1.239 42 A HN 0.905 nan 8.150 nan 0.000 0.506 43 S N -0.589 115.075 115.700 -0.060 0.000 2.562 43 S HA 0.016 4.486 4.470 0.000 0.000 0.221 43 S C 0.168 174.718 174.600 -0.084 0.000 0.975 43 S CA 0.933 59.114 58.200 -0.032 0.000 0.918 43 S CB -0.160 63.038 63.200 -0.004 0.000 0.772 43 S HN 0.768 nan 8.310 nan 0.000 0.531 44 D N -1.101 119.174 120.400 -0.207 0.000 2.822 44 D HA 0.396 5.036 4.640 0.000 0.000 0.327 44 D C 0.397 176.445 176.300 -0.420 0.000 1.577 44 D CA 0.022 53.884 54.000 -0.231 0.000 0.785 44 D CB 0.311 41.069 40.800 -0.069 0.000 1.199 44 D HN 0.464 nan 8.370 nan 0.000 0.443 45 G N -0.096 108.199 108.800 -0.841 0.000 2.324 45 G HA2 0.432 4.393 3.960 0.000 0.000 0.293 45 G HA3 0.432 4.393 3.960 0.000 0.000 0.293 45 G C -2.083 172.546 174.900 -0.450 0.000 1.297 45 G CA -0.872 43.848 45.100 -0.633 0.000 0.853 45 G HN 0.115 nan 8.290 nan 0.000 0.535 46 I N -0.460 120.032 120.570 -0.130 0.000 2.752 46 I HA 0.526 4.696 4.170 0.000 0.000 0.295 46 I C -0.672 175.427 176.117 -0.029 0.000 1.219 46 I CA -1.085 60.198 61.300 -0.028 0.000 1.030 46 I CB 2.582 40.643 38.000 0.101 0.000 1.259 46 I HN 0.379 nan 8.210 nan 0.000 0.423 47 V N 6.178 126.052 119.914 -0.066 0.000 2.604 47 V HA 0.560 4.680 4.120 0.000 0.000 0.305 47 V C -0.448 175.509 176.094 -0.229 0.000 1.043 47 V CA -0.578 61.620 62.300 -0.169 0.000 0.888 47 V CB 2.137 33.862 31.823 -0.163 0.000 0.995 47 V HN 0.430 nan 8.190 nan 0.000 0.429 48 L N 3.769 124.771 121.223 -0.368 0.000 2.385 48 L HA 0.944 5.284 4.340 0.000 0.000 0.273 48 L C -0.145 176.396 176.870 -0.548 0.000 0.990 48 L CA -0.470 54.179 54.840 -0.317 0.000 0.821 48 L CB 1.997 43.945 42.059 -0.184 0.000 1.279 48 L HN 0.802 nan 8.230 nan 0.000 0.412 49 A N 2.727 125.339 122.820 -0.347 0.000 2.539 49 A HA 1.002 5.322 4.320 0.000 0.000 0.296 49 A C -1.357 176.195 177.584 -0.052 0.000 1.073 49 A CA -0.289 51.613 52.037 -0.226 0.000 0.700 49 A CB 2.130 21.111 19.000 -0.031 0.000 1.296 49 A HN 0.820 nan 8.150 nan 0.000 0.405 50 A N 0.527 123.361 122.820 0.025 0.000 2.604 50 A HA 0.724 5.044 4.320 0.000 0.000 0.295 50 A C -0.997 176.602 177.584 0.024 0.000 1.067 50 A CA -0.311 51.730 52.037 0.007 0.000 0.683 50 A CB 1.162 20.150 19.000 -0.021 0.000 1.281 50 A HN 0.948 nan 8.150 nan 0.000 0.407 51 E N 1.145 121.348 120.200 0.005 0.000 2.191 51 E HA 0.472 4.822 4.350 0.000 0.000 0.278 51 E C -0.501 176.096 176.600 -0.005 0.000 0.972 51 E CA -0.639 55.761 56.400 0.001 0.000 0.804 51 E CB 0.855 30.552 29.700 -0.005 0.000 1.110 51 E HN 0.576 nan 8.360 nan 0.000 0.394 52 R N 3.291 123.786 120.500 -0.008 0.000 2.357 52 R HA 0.208 4.548 4.340 0.000 0.000 0.296 52 R C 0.173 176.467 176.300 -0.010 0.000 1.052 52 R CA -0.354 55.740 56.100 -0.009 0.000 0.988 52 R CB 1.181 31.474 30.300 -0.011 0.000 1.025 52 R HN 0.397 nan 8.270 nan 0.000 0.469 53 K N 1.704 122.101 120.400 -0.005 0.000 2.087 53 K HA 0.150 4.470 4.320 0.000 0.000 0.255 53 K C -0.390 176.206 176.600 -0.006 0.000 0.988 53 K CA -0.534 55.751 56.287 -0.003 0.000 0.915 53 K CB 1.017 33.519 32.500 0.004 0.000 1.043 53 K HN 0.311 nan 8.250 nan 0.000 0.457 54 V N 2.141 122.050 119.914 -0.008 0.000 5.791 54 V HA -0.279 3.841 4.120 0.000 0.000 0.239 54 V C 0.282 176.369 176.094 -0.012 0.000 0.714 54 V CA 1.295 63.589 62.300 -0.011 0.000 0.851 54 V CB -2.247 29.571 31.823 -0.007 0.000 0.957 54 V HN 1.051 nan 8.190 nan 0.000 0.419 55 T N 0.709 115.251 114.554 -0.019 0.000 2.768 55 T HA 0.927 5.277 4.350 0.000 0.000 0.268 55 T C -0.087 174.598 174.700 -0.025 0.000 0.969 55 T CA -0.062 62.024 62.100 -0.024 0.000 1.008 55 T CB 2.455 71.302 68.868 -0.036 0.000 1.371 55 T HN 1.807 nan 8.240 nan 0.000 0.587 56 S N -2.109 113.572 115.700 -0.031 0.000 2.688 56 S HA 0.326 4.796 4.470 0.000 0.000 0.269 56 S C 0.573 175.152 174.600 -0.036 0.000 1.060 56 S CA 0.038 58.221 58.200 -0.029 0.000 0.844 56 S CB 0.550 63.739 63.200 -0.019 0.000 1.095 56 S HN 0.833 nan 8.310 nan 0.000 0.466 57 T N 2.070 116.604 114.554 -0.032 0.000 2.995 57 T HA 0.053 4.403 4.350 0.000 0.000 0.269 57 T C 1.259 175.947 174.700 -0.021 0.000 1.091 57 T CA 1.005 63.085 62.100 -0.033 0.000 1.128 57 T CB -0.243 68.611 68.868 -0.024 0.000 0.891 57 T HN 0.348 nan 8.240 nan 0.000 0.492 58 L N 0.046 121.261 121.223 -0.014 0.000 2.585 58 L HA 0.440 4.780 4.340 0.000 0.000 0.226 58 L C 0.525 177.395 176.870 -0.001 0.000 1.113 58 L CA 0.094 54.932 54.840 -0.005 0.000 0.876 58 L CB -0.699 41.359 42.059 -0.002 0.000 1.072 58 L HN 0.201 nan 8.230 nan 0.000 0.468 59 L N -0.026 121.193 121.223 -0.006 0.000 2.473 59 L HA 0.065 4.405 4.340 0.000 0.000 0.265 59 L C 0.392 177.267 176.870 0.008 0.000 1.243 59 L CA 0.415 55.255 54.840 0.000 0.000 0.822 59 L CB 0.313 42.368 42.059 -0.006 0.000 1.101 59 L HN 0.108 nan 8.230 nan 0.000 0.507 60 E N 0.667 120.877 120.200 0.016 0.000 2.114 60 E HA 0.196 4.546 4.350 0.000 0.000 0.266 60 E C 0.064 176.684 176.600 0.032 0.000 0.896 60 E CA 0.006 56.422 56.400 0.026 0.000 0.750 60 E CB 1.208 30.924 29.700 0.027 0.000 1.121 60 E HN 0.560 nan 8.360 nan 0.000 0.413 61 Q N 2.814 122.641 119.800 0.046 0.000 2.123 61 Q HA -0.080 4.260 4.340 0.000 0.000 0.196 61 Q C 0.123 176.159 176.000 0.059 0.000 0.958 61 Q CA 1.040 56.877 55.803 0.057 0.000 0.841 61 Q CB 0.240 29.033 28.738 0.091 0.000 0.915 61 Q HN 0.661 nan 8.270 nan 0.000 0.455 62 D N 0.995 121.432 120.400 0.062 0.000 2.434 62 D HA -0.118 4.522 4.640 0.000 0.000 0.221 62 D C 0.120 176.445 176.300 0.042 0.000 0.982 62 D CA 0.970 55.001 54.000 0.052 0.000 1.002 62 D CB -0.213 40.614 40.800 0.045 0.000 0.854 62 D HN 0.076 nan 8.370 nan 0.000 0.504 63 S N -2.230 113.487 115.700 0.028 0.000 3.661 63 S HA -0.150 4.320 4.470 0.000 0.000 0.772 63 S C -0.549 174.045 174.600 -0.010 0.000 1.194 63 S CA 0.337 58.548 58.200 0.018 0.000 1.148 63 S CB -0.524 62.687 63.200 0.019 0.000 0.564 63 S HN 0.182 nan 8.310 nan 0.000 0.482 64 T N 2.345 116.875 114.554 -0.039 0.000 3.706 64 T HA 0.335 4.685 4.350 0.000 0.000 0.292 64 T C 0.281 174.858 174.700 -0.204 0.000 0.693 64 T CA 0.123 62.122 62.100 -0.168 0.000 1.126 64 T CB 0.636 69.403 68.868 -0.169 0.000 1.043 64 T HN 0.731 nan 8.240 nan 0.000 0.501 65 E N 1.249 121.361 120.200 -0.147 0.000 2.511 65 E HA 0.280 4.630 4.350 0.000 0.000 0.209 65 E C 1.081 177.673 176.600 -0.013 0.000 0.986 65 E CA -0.166 56.224 56.400 -0.017 0.000 0.974 65 E CB 0.390 30.108 29.700 0.029 0.000 1.030 65 E HN 0.335 nan 8.360 nan 0.000 0.490 66 K N -0.245 120.059 120.400 -0.161 0.000 2.562 66 K HA 0.238 4.558 4.320 0.000 0.000 0.218 66 K C -0.746 175.777 176.600 -0.129 0.000 1.374 66 K CA -0.286 55.963 56.287 -0.063 0.000 0.996 66 K CB 1.166 33.647 32.500 -0.032 0.000 1.127 66 K HN -0.022 nan 8.250 nan 0.000 0.603 67 L N 1.154 122.157 121.223 -0.367 0.000 2.362 67 L HA 0.458 4.798 4.340 0.000 0.000 0.275 67 L C -1.272 175.287 176.870 -0.519 0.000 0.998 67 L CA -0.661 54.017 54.840 -0.269 0.000 0.820 67 L CB 1.024 42.988 42.059 -0.159 0.000 1.270 67 L HN -0.038 nan 8.230 nan 0.000 0.415 68 Y N 1.487 121.806 120.300 0.032 0.000 2.553 68 Y HA 0.471 5.021 4.550 0.000 0.000 0.347 68 Y C -0.156 175.756 175.900 0.019 0.000 1.019 68 Y CA -0.944 57.174 58.100 0.030 0.000 1.032 68 Y CB 2.073 40.558 38.460 0.041 0.000 1.284 68 Y HN 0.364 nan 8.280 nan 0.000 0.466 69 K N 2.257 122.763 120.400 0.177 0.000 2.201 69 K HA 0.462 4.782 4.320 0.000 0.000 0.278 69 K C -0.132 176.522 176.600 0.091 0.000 1.027 69 K CA -0.172 56.174 56.287 0.099 0.000 0.909 69 K CB 0.586 33.127 32.500 0.068 0.000 1.062 69 K HN 0.812 nan 8.250 nan 0.000 0.465 70 L N 2.419 123.677 121.223 0.059 0.000 2.575 70 L HA 0.244 4.584 4.340 0.000 0.000 0.228 70 L C 0.545 177.423 176.870 0.014 0.000 1.075 70 L CA 0.075 54.932 54.840 0.028 0.000 0.867 70 L CB 0.209 42.273 42.059 0.009 0.000 1.097 70 L HN 0.734 nan 8.230 nan 0.000 0.485 71 N N -1.687 117.026 118.700 0.021 0.000 3.116 71 N HA 0.065 4.805 4.740 0.000 0.000 0.244 71 N C -0.719 174.808 175.510 0.028 0.000 1.485 71 N CA -0.583 52.476 53.050 0.015 0.000 0.884 71 N CB 1.590 40.075 38.487 -0.003 0.000 1.415 71 N HN -0.218 nan 8.380 nan 0.000 0.524 72 D N 0.388 120.808 120.400 0.034 0.000 2.363 72 D HA 0.039 4.679 4.640 0.000 0.000 0.220 72 D C 0.302 176.632 176.300 0.050 0.000 0.994 72 D CA 1.152 55.179 54.000 0.046 0.000 0.890 72 D CB 0.333 41.168 40.800 0.058 0.000 0.906 72 D HN 0.347 nan 8.370 nan 0.000 0.530 73 K N -0.632 119.796 120.400 0.046 0.000 2.440 73 K HA 0.282 4.602 4.320 0.000 0.000 0.207 73 K C 0.380 177.018 176.600 0.063 0.000 1.112 73 K CA 0.071 56.397 56.287 0.066 0.000 1.036 73 K CB 2.002 34.545 32.500 0.071 0.000 0.935 73 K HN -0.014 nan 8.250 nan 0.000 0.564 74 I N 0.800 121.396 120.570 0.044 0.000 2.647 74 I HA 0.487 4.657 4.170 0.000 0.000 0.295 74 I C -1.039 175.114 176.117 0.061 0.000 1.078 74 I CA -1.021 60.312 61.300 0.054 0.000 1.048 74 I CB 2.217 40.228 38.000 0.019 0.000 1.239 74 I HN -0.101 nan 8.210 nan 0.000 0.421 75 A N 4.608 127.479 122.820 0.085 0.000 2.566 75 A HA 0.945 5.265 4.320 0.000 0.000 0.292 75 A C -1.216 176.424 177.584 0.093 0.000 1.112 75 A CA -0.621 51.463 52.037 0.078 0.000 0.707 75 A CB 2.106 21.137 19.000 0.052 0.000 1.302 75 A HN 0.661 nan 8.150 nan 0.000 0.409 76 V N -2.822 117.140 119.914 0.080 0.000 3.049 76 V HA 0.975 5.095 4.120 0.000 0.000 0.309 76 V C -0.176 175.974 176.094 0.093 0.000 1.148 76 V CA -0.407 61.918 62.300 0.042 0.000 0.990 76 V CB 1.236 33.015 31.823 -0.073 0.000 1.039 76 V HN 2.165 nan 8.190 nan 0.000 0.430 77 A N 2.231 125.091 122.820 0.067 0.000 2.330 77 A HA 0.926 5.246 4.320 0.000 0.000 0.327 77 A C -0.670 176.963 177.584 0.081 0.000 1.155 77 A CA -0.730 51.338 52.037 0.051 0.000 0.803 77 A CB 1.696 20.686 19.000 -0.017 0.000 1.208 77 A HN 1.352 nan 8.150 nan 0.000 0.477 78 V N 0.763 120.713 119.914 0.060 0.000 2.667 78 V HA 0.797 4.917 4.120 0.000 0.000 0.308 78 V C 0.240 176.276 176.094 -0.098 0.000 1.048 78 V CA -0.141 62.126 62.300 -0.055 0.000 0.928 78 V CB 1.758 33.596 31.823 0.025 0.000 1.004 78 V HN 1.336 nan 8.190 nan 0.000 0.444 79 A N 2.708 125.418 122.820 -0.184 0.000 2.457 79 A HA 0.944 5.264 4.320 0.000 0.000 0.283 79 A C 0.048 177.547 177.584 -0.143 0.000 1.166 79 A CA 0.263 52.224 52.037 -0.126 0.000 0.740 79 A CB 1.070 20.002 19.000 -0.114 0.000 1.181 79 A HN 1.779 nan 8.150 nan 0.000 0.446 80 G N 0.687 109.431 108.800 -0.093 0.000 2.332 80 G HA2 0.371 4.331 3.960 0.000 0.000 0.265 80 G HA3 0.371 4.331 3.960 0.000 0.000 0.265 80 G C -1.448 173.427 174.900 -0.042 0.000 1.329 80 G CA -1.011 44.045 45.100 -0.073 0.000 0.949 80 G HN 0.779 nan 8.290 nan 0.000 0.476 81 L N 2.276 123.483 121.223 -0.027 0.000 2.500 81 L HA 0.245 4.585 4.340 0.000 0.000 0.272 81 L C 2.210 179.078 176.870 -0.004 0.000 1.149 81 L CA 0.939 55.777 54.840 -0.003 0.000 0.897 81 L CB -0.302 41.763 42.059 0.010 0.000 1.178 81 L HN 0.799 nan 8.230 nan 0.000 0.473 82 T N 2.195 116.759 114.554 0.017 0.000 2.684 82 T HA -0.221 4.129 4.350 0.000 0.000 0.267 82 T C 1.942 176.654 174.700 0.020 0.000 1.036 82 T CA 1.569 63.692 62.100 0.038 0.000 1.148 82 T CB 0.036 68.951 68.868 0.078 0.000 0.863 82 T HN 0.720 nan 8.240 nan 0.000 0.436 83 A N 2.249 125.085 122.820 0.027 0.000 1.892 83 A HA -0.248 4.072 4.320 0.000 0.000 0.218 83 A C 2.120 179.729 177.584 0.041 0.000 1.188 83 A CA 2.187 54.240 52.037 0.027 0.000 0.631 83 A CB -0.927 18.092 19.000 0.031 0.000 0.822 83 A HN 0.405 nan 8.150 nan 0.000 0.447 84 D N -0.188 120.251 120.400 0.065 0.000 2.084 84 D HA -0.042 4.598 4.640 0.000 0.000 0.194 84 D C 2.299 178.650 176.300 0.084 0.000 0.990 84 D CA 1.673 55.768 54.000 0.159 0.000 0.826 84 D CB -0.568 40.349 40.800 0.195 0.000 0.971 84 D HN 0.427 nan 8.370 nan 0.000 0.453 85 A N 1.205 124.024 122.820 -0.001 0.000 1.903 85 A HA -0.290 4.030 4.320 0.000 0.000 0.219 85 A C 2.037 179.597 177.584 -0.039 0.000 1.191 85 A CA 1.919 53.941 52.037 -0.026 0.000 0.638 85 A CB -0.657 18.304 19.000 -0.065 0.000 0.823 85 A HN 0.255 nan 8.150 nan 0.000 0.451 86 E N -0.575 119.561 120.200 -0.106 0.000 2.085 86 E HA -0.185 4.165 4.350 0.000 0.000 0.194 86 E C 1.990 178.538 176.600 -0.087 0.000 0.994 86 E CA 1.231 57.531 56.400 -0.166 0.000 0.801 86 E CB -0.352 29.265 29.700 -0.139 0.000 0.743 86 E HN 0.553 nan 8.360 nan 0.000 0.453 87 I N 1.283 121.839 120.570 -0.023 0.000 2.151 87 I HA -0.281 3.889 4.170 0.000 0.000 0.243 87 I C 2.525 178.598 176.117 -0.073 0.000 1.080 87 I CA 1.371 62.669 61.300 -0.002 0.000 1.339 87 I CB -1.200 36.863 38.000 0.106 0.000 1.039 87 I HN 0.137 nan 8.210 nan 0.000 0.409 88 L N -0.169 120.966 121.223 -0.146 0.000 2.093 88 L HA -0.181 4.159 4.340 0.000 0.000 0.208 88 L C 2.584 179.376 176.870 -0.130 0.000 1.085 88 L CA 1.104 55.822 54.840 -0.203 0.000 0.755 88 L CB -0.412 41.517 42.059 -0.216 0.000 0.904 88 L HN 0.150 nan 8.230 nan 0.000 0.435 89 I N -0.092 120.420 120.570 -0.097 0.000 2.163 89 I HA -0.323 3.847 4.170 0.000 0.000 0.243 89 I C 2.227 178.288 176.117 -0.093 0.000 1.085 89 I CA 1.478 62.703 61.300 -0.124 0.000 1.347 89 I CB -0.393 37.501 38.000 -0.177 0.000 1.044 89 I HN 0.330 nan 8.210 nan 0.000 0.408 90 N N 0.440 119.094 118.700 -0.077 0.000 2.069 90 N HA -0.199 4.541 4.740 0.000 0.000 0.191 90 N C 1.919 177.413 175.510 -0.027 0.000 1.031 90 N CA 2.263 55.288 53.050 -0.042 0.000 0.852 90 N CB -0.229 38.243 38.487 -0.026 0.000 1.018 90 N HN 0.462 nan 8.380 nan 0.000 0.423 91 T N -2.293 112.240 114.554 -0.036 0.000 2.788 91 T HA -0.019 4.331 4.350 0.000 0.000 0.268 91 T C 1.923 176.614 174.700 -0.016 0.000 1.044 91 T CA 1.271 63.360 62.100 -0.020 0.000 1.139 91 T CB -0.616 68.231 68.868 -0.035 0.000 0.867 91 T HN 0.176 nan 8.240 nan 0.000 0.454 92 A N 2.147 124.935 122.820 -0.053 0.000 1.883 92 A HA -0.072 4.248 4.320 0.000 0.000 0.217 92 A C 2.616 180.191 177.584 -0.014 0.000 1.186 92 A CA 1.643 53.650 52.037 -0.050 0.000 0.624 92 A CB -0.736 18.196 19.000 -0.112 0.000 0.822 92 A HN 0.584 nan 8.150 nan 0.000 0.444 93 R N -0.604 119.884 120.500 -0.020 0.000 2.081 93 R HA -0.070 4.270 4.340 0.000 0.000 0.235 93 R C 2.052 178.360 176.300 0.012 0.000 1.131 93 R CA 1.617 57.713 56.100 -0.006 0.000 0.960 93 R CB -0.527 29.771 30.300 -0.003 0.000 0.856 93 R HN 0.586 nan 8.270 nan 0.000 0.436 94 I N -0.402 120.184 120.570 0.027 0.000 2.127 94 I HA -0.332 3.838 4.170 0.000 0.000 0.241 94 I C 2.475 178.640 176.117 0.080 0.000 1.075 94 I CA 1.654 62.983 61.300 0.047 0.000 1.334 94 I CB -0.424 37.606 38.000 0.050 0.000 1.040 94 I HN 0.243 nan 8.210 nan 0.000 0.405 95 H N 1.131 120.196 119.070 -0.009 0.000 2.460 95 H HA -0.172 4.384 4.556 0.000 0.000 0.297 95 H C 1.997 177.338 175.328 0.022 0.000 1.103 95 H CA 1.484 57.534 56.048 0.004 0.000 1.292 95 H CB -0.028 29.715 29.762 -0.032 0.000 1.376 95 H HN 0.363 nan 8.280 nan 0.000 0.531 96 A N 0.237 122.998 122.820 -0.098 0.000 1.855 96 A HA -0.162 4.158 4.320 0.000 0.000 0.215 96 A C 2.303 179.852 177.584 -0.058 0.000 1.191 96 A CA 1.493 53.442 52.037 -0.146 0.000 0.613 96 A CB -0.328 18.620 19.000 -0.086 0.000 0.829 96 A HN 0.465 nan 8.150 nan 0.000 0.442 97 Q N 0.131 119.923 119.800 -0.013 0.000 2.084 97 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 97 Q C 1.714 177.733 176.000 0.031 0.000 0.978 97 Q CA 1.467 57.280 55.803 0.017 0.000 0.844 97 Q CB -0.638 28.111 28.738 0.020 0.000 0.898 97 Q HN 0.635 nan 8.270 nan 0.000 0.426 98 N N 0.154 118.873 118.700 0.032 0.000 2.205 98 N HA -0.164 4.576 4.740 0.000 0.000 0.186 98 N C 1.509 177.061 175.510 0.071 0.000 1.015 98 N CA 0.881 53.965 53.050 0.056 0.000 0.862 98 N CB -0.384 38.171 38.487 0.113 0.000 0.986 98 N HN 0.344 nan 8.380 nan 0.000 0.429 99 Y N 0.642 120.877 120.300 -0.108 0.000 2.153 99 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 99 Y C 2.202 178.144 175.900 0.070 0.000 1.127 99 Y CA 0.807 58.885 58.100 -0.036 0.000 1.131 99 Y CB -0.449 37.862 38.460 -0.248 0.000 0.995 99 Y HN -0.035 nan 8.280 nan 0.000 0.505 100 L N 1.330 122.669 121.223 0.193 0.000 1.990 100 L HA -0.260 4.080 4.340 0.000 0.000 0.213 100 L C 2.456 179.353 176.870 0.046 0.000 1.072 100 L CA 2.390 57.301 54.840 0.120 0.000 0.755 100 L CB -0.910 41.196 42.059 0.078 0.000 0.889 100 L HN 0.262 nan 8.230 nan 0.000 0.432 101 K N -1.724 118.690 120.400 0.023 0.000 2.103 101 K HA -0.175 4.145 4.320 0.000 0.000 0.207 101 K C 1.772 178.334 176.600 -0.063 0.000 1.048 101 K CA 1.952 58.231 56.287 -0.013 0.000 0.930 101 K CB -0.165 32.329 32.500 -0.010 0.000 0.716 101 K HN 0.438 nan 8.250 nan 0.000 0.444 102 T N -0.663 113.839 114.554 -0.088 0.000 2.942 102 T HA -0.063 4.287 4.350 0.000 0.000 0.265 102 T C 0.608 175.053 174.700 -0.425 0.000 1.062 102 T CA 1.094 63.032 62.100 -0.271 0.000 1.139 102 T CB -0.080 68.593 68.868 -0.324 0.000 0.883 102 T HN 0.332 nan 8.240 nan 0.000 0.468 103 Y N 0.121 120.244 120.300 -0.296 0.000 2.626 103 Y HA 0.403 4.953 4.550 0.000 0.000 0.248 103 Y C 0.835 176.651 175.900 -0.140 0.000 1.147 103 Y CA -0.971 56.969 58.100 -0.266 0.000 1.219 103 Y CB 0.082 38.264 38.460 -0.464 0.000 1.279 103 Y HN -0.012 nan 8.280 nan 0.000 0.541 104 N N 2.518 121.240 118.700 0.036 0.000 2.716 104 N HA -0.227 4.513 4.740 0.000 0.000 0.250 104 N C -0.833 174.711 175.510 0.057 0.000 1.033 104 N CA 1.377 54.447 53.050 0.035 0.000 0.727 104 N CB -0.667 37.826 38.487 0.011 0.000 0.950 104 N HN 0.631 nan 8.380 nan 0.000 0.541 105 E N -0.413 119.842 120.200 0.093 0.000 2.372 105 E HA 0.211 4.561 4.350 0.000 0.000 0.279 105 E C -1.222 175.464 176.600 0.142 0.000 0.946 105 E CA -0.781 55.678 56.400 0.098 0.000 0.769 105 E CB 1.487 31.246 29.700 0.099 0.000 1.230 105 E HN 0.069 nan 8.360 nan 0.000 0.442 106 D N 1.552 121.992 120.400 0.068 0.000 2.382 106 D HA 0.123 4.763 4.640 0.000 0.000 0.240 106 D C -0.044 176.225 176.300 -0.051 0.000 1.146 106 D CA 0.130 54.143 54.000 0.022 0.000 0.897 106 D CB 1.220 42.013 40.800 -0.011 0.000 1.197 106 D HN 0.313 nan 8.370 nan 0.000 0.432 107 I N 1.621 122.070 120.570 -0.203 0.000 2.496 107 I HA 0.112 4.283 4.170 0.000 0.000 0.285 107 I C -2.257 173.600 176.117 -0.433 0.000 1.080 107 I CA -1.781 59.175 61.300 -0.573 0.000 1.404 107 I CB 1.010 38.605 38.000 -0.674 0.000 1.403 107 I HN 0.001 nan 8.210 nan 0.000 0.539 108 P HA 0.029 nan 4.420 nan 0.000 0.271 108 P C 0.870 177.991 177.300 -0.299 0.000 1.220 108 P CA -0.334 62.583 63.100 -0.305 0.000 0.768 108 P CB 0.925 32.464 31.700 -0.268 0.000 0.848 109 V N 3.281 123.067 119.914 -0.212 0.000 2.250 109 V HA -0.305 3.815 4.120 0.000 0.000 0.250 109 V C 2.162 178.001 176.094 -0.426 0.000 1.060 109 V CA 2.137 64.291 62.300 -0.244 0.000 1.030 109 V CB -1.071 30.705 31.823 -0.078 0.000 0.643 109 V HN 0.699 nan 8.190 nan 0.000 0.445 110 E N -0.253 119.729 120.200 -0.364 0.000 2.160 110 E HA -0.225 4.125 4.350 0.000 0.000 0.195 110 E C 2.195 178.530 176.600 -0.442 0.000 0.991 110 E CA 1.538 57.641 56.400 -0.496 0.000 0.810 110 E CB -0.129 29.479 29.700 -0.154 0.000 0.742 110 E HN 0.650 nan 8.360 nan 0.000 0.466 111 I N 0.848 121.216 120.570 -0.336 0.000 2.252 111 I HA -0.264 3.906 4.170 0.000 0.000 0.245 111 I C 2.602 178.541 176.117 -0.297 0.000 1.102 111 I CA 0.600 61.726 61.300 -0.289 0.000 1.385 111 I CB -0.190 37.624 38.000 -0.309 0.000 1.064 111 I HN 0.262 nan 8.210 nan 0.000 0.414 112 L N 0.398 121.409 121.223 -0.355 0.000 1.994 112 L HA -0.215 4.125 4.340 0.000 0.000 0.208 112 L C 2.616 179.221 176.870 -0.441 0.000 1.071 112 L CA 1.449 56.114 54.840 -0.291 0.000 0.745 112 L CB -0.176 41.696 42.059 -0.313 0.000 0.892 112 L HN -0.041 nan 8.230 nan 0.000 0.431 113 V N 0.283 119.767 119.914 -0.717 0.000 2.282 113 V HA -0.380 3.740 4.120 0.000 0.000 0.249 113 V C 2.763 178.358 176.094 -0.832 0.000 1.057 113 V CA 2.414 64.117 62.300 -0.996 0.000 1.032 113 V CB -0.823 30.217 31.823 -1.305 0.000 0.645 113 V HN 0.527 nan 8.190 nan 0.000 0.447 114 R N -0.441 119.570 120.500 -0.814 0.000 2.105 114 R HA -0.230 4.110 4.340 0.000 0.000 0.239 114 R C 2.454 178.541 176.300 -0.355 0.000 1.135 114 R CA 1.858 57.565 56.100 -0.655 0.000 0.967 114 R CB -0.188 29.887 30.300 -0.377 0.000 0.861 114 R HN 0.344 nan 8.270 nan 0.000 0.442 115 R N 0.895 121.211 120.500 -0.308 0.000 2.070 115 R HA -0.066 4.274 4.340 0.000 0.000 0.232 115 R C 2.259 178.429 176.300 -0.216 0.000 1.138 115 R CA 1.580 57.529 56.100 -0.251 0.000 0.936 115 R CB -0.997 29.108 30.300 -0.325 0.000 0.839 115 R HN 0.260 nan 8.270 nan 0.000 0.429 116 L N 0.037 121.118 121.223 -0.236 0.000 1.997 116 L HA -0.289 4.051 4.340 0.000 0.000 0.216 116 L C 2.294 179.101 176.870 -0.105 0.000 1.074 116 L CA 2.083 56.820 54.840 -0.172 0.000 0.763 116 L CB -0.526 41.432 42.059 -0.168 0.000 0.890 116 L HN 0.303 nan 8.230 nan 0.000 0.434 117 S N -0.397 115.232 115.700 -0.118 0.000 2.365 117 S HA -0.236 4.234 4.470 0.000 0.000 0.225 117 S C 1.504 176.117 174.600 0.021 0.000 1.039 117 S CA 1.668 59.864 58.200 -0.006 0.000 1.033 117 S CB -0.428 62.771 63.200 -0.001 0.000 0.887 117 S HN 0.480 nan 8.310 nan 0.000 0.447 118 D N 1.067 121.454 120.400 -0.020 0.000 2.178 118 D HA -0.025 4.615 4.640 0.000 0.000 0.201 118 D C 1.809 178.138 176.300 0.049 0.000 0.980 118 D CA 0.717 54.729 54.000 0.019 0.000 0.842 118 D CB -0.255 40.542 40.800 -0.006 0.000 0.948 118 D HN 0.380 nan 8.370 nan 0.000 0.472 119 I N 0.863 121.449 120.570 0.026 0.000 2.202 119 I HA -0.243 3.927 4.170 0.000 0.000 0.242 119 I C 2.350 178.576 176.117 0.182 0.000 1.091 119 I CA 1.012 62.370 61.300 0.097 0.000 1.368 119 I CB -0.044 37.963 38.000 0.011 0.000 1.058 119 I HN -0.081 nan 8.210 nan 0.000 0.410 120 K N 0.303 120.753 120.400 0.084 0.000 1.991 120 K HA -0.275 4.045 4.320 0.000 0.000 0.212 120 K C 2.180 178.888 176.600 0.180 0.000 1.049 120 K CA 1.521 57.889 56.287 0.135 0.000 0.932 120 K CB -0.365 32.194 32.500 0.098 0.000 0.717 120 K HN 0.233 nan 8.250 nan 0.000 0.441 121 Q N 0.901 120.773 119.800 0.119 0.000 2.248 121 Q HA -0.165 4.175 4.340 0.000 0.000 0.208 121 Q C 1.923 177.936 176.000 0.022 0.000 0.984 121 Q CA 1.999 57.846 55.803 0.073 0.000 0.875 121 Q CB -0.420 28.358 28.738 0.066 0.000 0.910 121 Q HN 0.434 nan 8.270 nan 0.000 0.433 122 G N -0.165 108.677 108.800 0.070 0.000 2.480 122 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 122 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 122 G C 0.984 175.732 174.900 -0.254 0.000 1.200 122 G CA 0.966 46.008 45.100 -0.097 0.000 0.782 122 G HN 0.435 nan 8.290 nan 0.000 0.554 123 Y N 1.280 121.516 120.300 -0.105 0.000 2.556 123 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 123 Y C 3.135 178.955 175.900 -0.132 0.000 1.149 123 Y CA 1.356 59.408 58.100 -0.081 0.000 1.329 123 Y CB -0.495 37.986 38.460 0.035 0.000 0.975 123 Y HN 0.145 nan 8.280 nan 0.000 0.561 124 T N -1.404 113.141 114.554 -0.014 0.000 3.035 124 T HA -0.109 4.241 4.350 0.000 0.000 0.259 124 T C 1.754 176.347 174.700 -0.179 0.000 1.078 124 T CA 1.100 63.154 62.100 -0.076 0.000 1.132 124 T CB 0.079 68.924 68.868 -0.040 0.000 0.900 124 T HN 0.377 nan 8.240 nan 0.000 0.480 125 Q N 0.105 119.743 119.800 -0.269 0.000 2.316 125 Q HA 0.084 4.424 4.340 0.000 0.000 0.235 125 Q C -0.514 175.385 176.000 -0.169 0.000 0.863 125 Q CA -0.030 55.633 55.803 -0.233 0.000 0.939 125 Q CB 0.530 29.182 28.738 -0.144 0.000 1.108 125 Q HN 0.749 nan 8.270 nan 0.000 0.522 126 H N -4.895 114.133 119.070 -0.070 0.000 3.068 126 H HA 0.589 5.145 4.556 0.000 0.000 0.342 126 H C 0.138 175.393 175.328 -0.123 0.000 1.284 126 H CA -0.311 55.688 56.048 -0.082 0.000 1.181 126 H CB 0.990 30.713 29.762 -0.065 0.000 1.898 126 H HN 0.030 nan 8.280 nan 0.000 0.540 127 G N -0.088 108.761 108.800 0.080 0.000 2.699 127 G HA2 0.207 4.167 3.960 0.000 0.000 0.198 127 G HA3 0.207 4.167 3.960 0.000 0.000 0.198 127 G C 1.138 176.002 174.900 -0.059 0.000 1.033 127 G CA 0.653 45.737 45.100 -0.027 0.000 0.728 127 G HN 1.985 nan 8.290 nan 0.000 0.484 128 G N 0.173 108.942 108.800 -0.053 0.000 2.198 128 G HA2 -0.102 3.858 3.960 0.000 0.000 0.257 128 G HA3 -0.102 3.858 3.960 0.000 0.000 0.257 128 G C 0.190 175.069 174.900 -0.036 0.000 1.042 128 G CA 1.007 46.086 45.100 -0.035 0.000 0.791 128 G HN 1.359 nan 8.290 nan 0.000 0.502 129 L N -1.162 120.032 121.223 -0.049 0.000 2.279 129 L HA 0.690 5.030 4.340 0.000 0.000 0.262 129 L C 1.100 177.978 176.870 0.012 0.000 1.019 129 L CA -1.639 53.190 54.840 -0.019 0.000 0.823 129 L CB 1.482 43.527 42.059 -0.024 0.000 1.358 129 L HN 0.387 nan 8.230 nan 0.000 0.432 130 R N 0.357 120.854 120.500 -0.005 0.000 2.594 130 R HA 0.456 4.796 4.340 0.000 0.000 0.272 130 R C -2.649 173.611 176.300 -0.067 0.000 1.074 130 R CA -1.081 55.003 56.100 -0.027 0.000 1.105 130 R CB -0.032 30.240 30.300 -0.045 0.000 1.008 130 R HN 0.208 nan 8.270 nan 0.000 0.472 131 P HA 0.137 nan 4.420 nan 0.000 0.289 131 P C -1.044 176.106 177.300 -0.250 0.000 1.299 131 P CA -0.463 62.582 63.100 -0.091 0.000 0.766 131 P CB 0.358 32.073 31.700 0.026 0.000 1.226 132 F N -0.359 119.527 119.950 -0.106 0.000 2.421 132 F HA 0.340 4.867 4.527 0.000 0.000 0.358 132 F C 1.541 177.290 175.800 -0.084 0.000 1.115 132 F CA -0.057 57.870 58.000 -0.121 0.000 1.160 132 F CB 0.135 39.034 39.000 -0.170 0.000 1.123 132 F HN 0.210 nan 8.300 nan 0.000 0.508 133 G N 4.045 112.882 108.800 0.062 0.000 3.102 133 G HA2 0.421 4.381 3.960 0.000 0.000 0.264 133 G HA3 0.421 4.381 3.960 0.000 0.000 0.264 133 G C -0.764 174.125 174.900 -0.019 0.000 0.788 133 G CA -0.076 45.038 45.100 0.023 0.000 2.029 133 G HN 0.435 nan 8.290 nan 0.000 0.608 134 V N -0.191 119.693 119.914 -0.050 0.000 2.932 134 V HA 0.634 4.754 4.120 0.000 0.000 0.307 134 V C -0.281 175.647 176.094 -0.277 0.000 1.147 134 V CA -0.942 61.221 62.300 -0.228 0.000 0.951 134 V CB 2.150 33.741 31.823 -0.387 0.000 1.031 134 V HN 0.299 nan 8.190 nan 0.000 0.426 135 S N 2.344 117.828 115.700 -0.361 0.000 2.526 135 S HA 0.854 5.324 4.470 0.000 0.000 0.293 135 S C -1.229 173.131 174.600 -0.400 0.000 1.092 135 S CA -0.349 57.703 58.200 -0.247 0.000 0.980 135 S CB 1.273 64.401 63.200 -0.121 0.000 1.048 135 S HN 0.508 nan 8.310 nan 0.000 0.483 136 F N 2.060 121.935 119.950 -0.124 0.000 2.546 136 F HA 0.633 5.160 4.527 0.000 0.000 0.320 136 F C -0.224 175.402 175.800 -0.291 0.000 1.076 136 F CA -0.902 56.917 58.000 -0.302 0.000 0.928 136 F CB 1.449 40.085 39.000 -0.607 0.000 1.189 136 F HN 0.310 nan 8.300 nan 0.000 0.465 137 I N 3.185 123.717 120.570 -0.064 0.000 2.418 137 I HA 0.329 4.499 4.170 0.000 0.000 0.287 137 I C -1.370 174.700 176.117 -0.077 0.000 1.008 137 I CA -0.835 60.460 61.300 -0.008 0.000 1.104 137 I CB 1.424 39.420 38.000 -0.007 0.000 1.264 137 I HN 0.422 nan 8.210 nan 0.000 0.438 138 Y N 4.272 124.677 120.300 0.175 0.000 2.409 138 Y HA 0.777 5.327 4.550 0.000 0.000 0.339 138 Y C 0.245 176.239 175.900 0.157 0.000 1.033 138 Y CA -1.054 57.120 58.100 0.122 0.000 1.094 138 Y CB 1.915 40.420 38.460 0.074 0.000 1.210 138 Y HN 0.572 nan 8.280 nan 0.000 0.456 139 A N 1.622 124.609 122.820 0.277 0.000 2.353 139 A HA 0.886 5.206 4.320 0.000 0.000 0.299 139 A C -0.280 177.426 177.584 0.204 0.000 1.089 139 A CA -0.046 52.126 52.037 0.224 0.000 0.736 139 A CB 0.838 19.924 19.000 0.145 0.000 1.195 139 A HN 1.002 nan 8.150 nan 0.000 0.447 140 G N -0.039 108.895 108.800 0.223 0.000 2.600 140 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 140 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 140 G C -1.943 173.065 174.900 0.180 0.000 1.408 140 G CA -0.447 44.757 45.100 0.173 0.000 0.782 140 G HN 1.054 nan 8.290 nan 0.000 0.482 141 Y N 0.447 120.713 120.300 -0.056 0.000 2.536 141 Y HA 0.618 5.168 4.550 0.000 0.000 0.347 141 Y C -0.900 174.926 175.900 -0.122 0.000 1.000 141 Y CA -0.316 57.675 58.100 -0.182 0.000 1.051 141 Y CB 2.457 40.722 38.460 -0.324 0.000 1.259 141 Y HN 0.987 nan 8.280 nan 0.000 0.468 142 D N 0.435 120.094 120.400 -1.235 0.000 2.725 142 D HA 0.075 4.715 4.640 0.000 0.000 0.292 142 D C -1.430 174.271 176.300 -0.999 0.000 1.288 142 D CA -0.573 52.883 54.000 -0.905 0.000 0.784 142 D CB 0.369 40.931 40.800 -0.396 0.000 1.308 142 D HN 0.517 nan 8.370 nan 0.000 0.429 143 D N -0.194 119.890 120.400 -0.526 0.000 2.494 143 D HA -0.070 4.570 4.640 0.000 0.000 0.249 143 D C 0.223 176.367 176.300 -0.259 0.000 1.223 143 D CA -0.293 53.510 54.000 -0.330 0.000 0.865 143 D CB -0.539 40.152 40.800 -0.181 0.000 0.974 143 D HN 0.318 nan 8.370 nan 0.000 0.491 144 Y N 1.718 121.963 120.300 -0.093 0.000 2.653 144 Y HA -0.181 4.370 4.550 0.000 0.000 0.271 144 Y C 2.245 178.136 175.900 -0.016 0.000 1.177 144 Y CA 0.922 59.004 58.100 -0.032 0.000 1.527 144 Y CB -1.015 37.449 38.460 0.006 0.000 0.955 144 Y HN 0.456 nan 8.280 nan 0.000 0.612 145 G N -1.347 107.451 108.800 -0.002 0.000 2.527 145 G HA2 -0.349 3.611 3.960 0.000 0.000 0.268 145 G HA3 -0.349 3.611 3.960 0.000 0.000 0.268 145 G C -0.454 174.507 174.900 0.101 0.000 1.175 145 G CA -0.138 44.984 45.100 0.038 0.000 0.962 145 G HN 0.199 nan 8.290 nan 0.000 0.560 146 Y N 2.472 122.971 120.300 0.332 0.000 2.442 146 Y HA 0.508 5.058 4.550 0.000 0.000 0.330 146 Y C 1.250 177.252 175.900 0.169 0.000 1.129 146 Y CA 0.869 59.125 58.100 0.261 0.000 1.365 146 Y CB 0.836 39.409 38.460 0.189 0.000 1.233 146 Y HN 0.604 nan 8.280 nan 0.000 0.529 147 Q N 2.168 122.149 119.800 0.302 0.000 2.456 147 Q HA 0.695 5.035 4.340 0.000 0.000 0.284 147 Q C -1.933 174.184 176.000 0.195 0.000 1.061 147 Q CA -1.159 54.756 55.803 0.187 0.000 0.799 147 Q CB 2.969 31.876 28.738 0.282 0.000 1.445 147 Q HN 0.505 nan 8.270 nan 0.000 0.411 148 L N 1.266 122.506 121.223 0.028 0.000 2.455 148 L HA 0.611 4.951 4.340 0.000 0.000 0.264 148 L C -1.913 174.967 176.870 0.017 0.000 0.968 148 L CA -0.182 54.737 54.840 0.132 0.000 0.827 148 L CB 1.706 43.823 42.059 0.096 0.000 1.317 148 L HN 0.657 nan 8.230 nan 0.000 0.407 149 Y N 0.929 121.419 120.300 0.316 0.000 2.705 149 Y HA 0.792 5.342 4.550 0.000 0.000 0.332 149 Y C -0.172 176.021 175.900 0.489 0.000 1.157 149 Y CA -0.758 57.586 58.100 0.406 0.000 1.091 149 Y CB 2.664 41.317 38.460 0.323 0.000 1.301 149 Y HN 0.409 nan 8.280 nan 0.000 0.488 150 T N 1.165 116.157 114.554 0.730 0.000 3.041 150 T HA 0.560 4.910 4.350 0.000 0.000 0.321 150 T C -1.676 173.355 174.700 0.552 0.000 1.184 150 T CA -0.873 61.545 62.100 0.531 0.000 1.050 150 T CB 0.948 70.029 68.868 0.354 0.000 1.159 150 T HN 0.664 nan 8.240 nan 0.000 0.469 151 S N 2.786 118.765 115.700 0.466 0.000 2.541 151 S HA 0.852 5.322 4.470 0.000 0.000 0.280 151 S C -0.811 173.950 174.600 0.269 0.000 1.112 151 S CA -1.071 57.380 58.200 0.418 0.000 0.925 151 S CB 1.584 65.081 63.200 0.495 0.000 1.067 151 S HN 0.858 nan 8.310 nan 0.000 0.479 152 N N -0.130 118.695 118.700 0.208 0.000 2.469 152 N HA 0.646 5.386 4.740 0.000 0.000 0.286 152 N C -2.756 172.824 175.510 0.117 0.000 1.275 152 N CA -2.242 50.880 53.050 0.120 0.000 0.790 152 N CB 0.446 38.994 38.487 0.100 0.000 1.446 152 N HN 0.203 nan 8.380 nan 0.000 0.501 153 P HA -0.272 nan 4.420 nan 0.000 0.218 153 P C 0.933 178.294 177.300 0.100 0.000 1.147 153 P CA 1.992 65.149 63.100 0.095 0.000 0.827 153 P CB 0.014 31.757 31.700 0.071 0.000 0.778 154 S N -2.481 113.275 115.700 0.094 0.000 2.423 154 S HA 0.061 4.531 4.470 0.000 0.000 0.231 154 S C 1.848 176.510 174.600 0.102 0.000 1.014 154 S CA 1.197 59.448 58.200 0.085 0.000 0.965 154 S CB -1.100 62.150 63.200 0.083 0.000 0.785 154 S HN 0.317 nan 8.310 nan 0.000 0.495 155 G N 1.313 110.193 108.800 0.133 0.000 2.218 155 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 155 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 155 G C -0.032 174.995 174.900 0.212 0.000 0.994 155 G CA -0.031 45.162 45.100 0.156 0.000 0.637 155 G HN 0.669 nan 8.290 nan 0.000 0.505 156 N N 0.168 118.980 118.700 0.186 0.000 2.416 156 N HA 0.467 5.207 4.740 0.000 0.000 0.246 156 N C -0.190 175.505 175.510 0.308 0.000 1.260 156 N CA 0.447 53.610 53.050 0.189 0.000 0.897 156 N CB 0.184 38.742 38.487 0.118 0.000 1.110 156 N HN 0.653 nan 8.380 nan 0.000 0.439 157 Y N -1.132 119.254 120.300 0.144 0.000 2.534 157 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 157 Y C -1.159 174.857 175.900 0.193 0.000 1.031 157 Y CA -0.963 57.263 58.100 0.210 0.000 1.022 157 Y CB 1.175 39.739 38.460 0.173 0.000 1.292 157 Y HN 0.435 nan 8.280 nan 0.000 0.459 158 T N -0.219 114.492 114.554 0.261 0.000 2.843 158 T HA 0.793 5.143 4.350 0.000 0.000 0.302 158 T C -0.399 174.298 174.700 -0.005 0.000 1.232 158 T CA -0.565 61.512 62.100 -0.038 0.000 1.009 158 T CB 1.404 70.190 68.868 -0.137 0.000 1.254 158 T HN 1.304 nan 8.240 nan 0.000 0.504 159 G N -0.420 108.134 108.800 -0.410 0.000 2.388 159 G HA2 0.628 4.588 3.960 0.000 0.000 0.330 159 G HA3 0.628 4.588 3.960 0.000 0.000 0.330 159 G C -1.797 172.726 174.900 -0.628 0.000 1.142 159 G CA -0.942 43.848 45.100 -0.517 0.000 0.908 159 G HN 0.651 nan 8.290 nan 0.000 0.473 160 W N 0.003 121.173 121.300 -0.217 0.000 3.031 160 W HA 0.504 5.164 4.660 -0.000 0.000 0.337 160 W C 0.823 177.244 176.519 -0.163 0.000 1.187 160 W CA -0.945 56.307 57.345 -0.154 0.000 1.166 160 W CB 2.154 31.547 29.460 -0.113 0.000 1.437 160 W HN 0.459 nan 8.180 nan 0.000 0.551 161 K N 1.270 121.721 120.400 0.086 0.000 2.356 161 K HA 0.515 4.835 4.320 0.000 0.000 0.195 161 K C 0.207 176.666 176.600 -0.235 0.000 1.037 161 K CA 0.505 56.757 56.287 -0.059 0.000 1.014 161 K CB 0.575 33.045 32.500 -0.049 0.000 0.815 161 K HN 0.337 nan 8.250 nan 0.000 0.507 162 A N 1.082 123.800 122.820 -0.170 0.000 2.565 162 A HA 0.603 4.923 4.320 0.000 0.000 0.298 162 A C -1.786 175.681 177.584 -0.195 0.000 1.062 162 A CA -0.702 51.188 52.037 -0.245 0.000 0.723 162 A CB 1.003 19.721 19.000 -0.470 0.000 1.282 162 A HN 0.074 nan 8.150 nan 0.000 0.400 163 I N 0.778 121.188 120.570 -0.265 0.000 3.229 163 I HA 0.812 4.982 4.170 0.000 0.000 0.313 163 I C -0.498 175.421 176.117 -0.330 0.000 1.317 163 I CA 0.510 61.521 61.300 -0.481 0.000 0.940 163 I CB 2.343 39.801 38.000 -0.902 0.000 1.315 163 I HN 1.420 nan 8.210 nan 0.000 0.484 164 S N 2.592 118.082 115.700 -0.349 0.000 2.607 164 S HA 0.966 5.436 4.470 0.000 0.000 0.273 164 S C -1.160 173.312 174.600 -0.213 0.000 1.148 164 S CA -0.213 57.854 58.200 -0.223 0.000 0.833 164 S CB 1.470 64.566 63.200 -0.173 0.000 1.130 164 S HN 1.575 nan 8.310 nan 0.000 0.470 165 V N -2.395 117.430 119.914 -0.149 0.000 3.147 165 V HA 1.011 5.131 4.120 0.000 0.000 0.306 165 V C 0.571 176.605 176.094 -0.101 0.000 1.209 165 V CA 0.076 62.299 62.300 -0.128 0.000 1.023 165 V CB 0.619 32.373 31.823 -0.116 0.000 1.059 165 V HN 2.522 nan 8.190 nan 0.000 0.435 166 G N 0.865 109.609 108.800 -0.094 0.000 2.513 166 G HA2 0.350 4.310 3.960 0.000 0.000 0.227 166 G HA3 0.350 4.310 3.960 0.000 0.000 0.227 166 G C 0.354 175.207 174.900 -0.079 0.000 1.176 166 G CA -0.086 44.965 45.100 -0.082 0.000 0.967 166 G HN 2.485 nan 8.290 nan 0.000 0.587 167 A N 0.089 122.873 122.820 -0.060 0.000 2.462 167 A HA 0.533 4.853 4.320 0.000 0.000 0.243 167 A C 1.104 178.658 177.584 -0.050 0.000 1.076 167 A CA 1.144 53.151 52.037 -0.050 0.000 0.773 167 A CB -0.237 18.751 19.000 -0.021 0.000 1.010 167 A HN 1.939 nan 8.150 nan 0.000 0.493 168 N N 0.790 119.462 118.700 -0.046 0.000 2.738 168 N HA -0.179 4.561 4.740 0.000 0.000 0.249 168 N C 1.032 176.509 175.510 -0.055 0.000 1.047 168 N CA 1.291 54.316 53.050 -0.042 0.000 0.707 168 N CB -1.935 36.533 38.487 -0.031 0.000 0.937 168 N HN 0.986 nan 8.380 nan 0.000 0.545 169 T N -3.446 111.068 114.554 -0.067 0.000 2.588 169 T HA -0.173 4.177 4.350 0.000 0.000 0.261 169 T C 1.811 176.467 174.700 -0.074 0.000 1.069 169 T CA 1.666 63.714 62.100 -0.086 0.000 1.172 169 T CB -0.580 68.230 68.868 -0.097 0.000 0.863 169 T HN 0.272 nan 8.240 nan 0.000 0.408 170 S N 1.507 117.175 115.700 -0.054 0.000 2.392 170 S HA -0.155 4.315 4.470 0.000 0.000 0.232 170 S C 2.320 176.901 174.600 -0.032 0.000 1.041 170 S CA 1.551 59.729 58.200 -0.037 0.000 1.026 170 S CB -1.063 62.124 63.200 -0.021 0.000 0.845 170 S HN 0.705 nan 8.310 nan 0.000 0.465 171 A N 1.471 124.272 122.820 -0.031 0.000 1.841 171 A HA 0.098 4.418 4.320 0.000 0.000 0.216 171 A C 2.521 180.088 177.584 -0.029 0.000 1.199 171 A CA 2.181 54.203 52.037 -0.025 0.000 0.621 171 A CB -1.632 17.354 19.000 -0.023 0.000 0.835 171 A HN 0.788 nan 8.150 nan 0.000 0.445 172 A N -1.650 121.145 122.820 -0.041 0.000 1.877 172 A HA -0.209 4.112 4.320 0.000 0.000 0.216 172 A C 2.153 179.706 177.584 -0.052 0.000 1.186 172 A CA 2.251 54.261 52.037 -0.045 0.000 0.620 172 A CB -0.638 18.326 19.000 -0.059 0.000 0.822 172 A HN 0.529 nan 8.150 nan 0.000 0.443 173 Q N -0.345 119.412 119.800 -0.072 0.000 2.112 173 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 173 Q C 2.107 178.087 176.000 -0.033 0.000 0.987 173 Q CA 2.538 58.294 55.803 -0.077 0.000 0.858 173 Q CB -0.937 27.743 28.738 -0.096 0.000 0.905 173 Q HN 0.646 nan 8.270 nan 0.000 0.420 174 T N 0.510 115.053 114.554 -0.019 0.000 2.746 174 T HA -0.115 4.235 4.350 0.000 0.000 0.267 174 T C 1.720 176.424 174.700 0.007 0.000 1.039 174 T CA 1.235 63.336 62.100 0.000 0.000 1.142 174 T CB -0.291 68.578 68.868 0.001 0.000 0.866 174 T HN 0.226 nan 8.240 nan 0.000 0.444 175 L N 0.267 121.489 121.223 -0.000 0.000 2.079 175 L HA -0.107 4.233 4.340 0.000 0.000 0.210 175 L C 2.404 179.287 176.870 0.021 0.000 1.081 175 L CA 1.182 56.027 54.840 0.008 0.000 0.752 175 L CB -0.536 41.523 42.059 0.000 0.000 0.896 175 L HN 0.286 nan 8.230 nan 0.000 0.433 176 L N -1.068 120.161 121.223 0.010 0.000 2.023 176 L HA -0.221 4.119 4.340 0.000 0.000 0.205 176 L C 2.550 179.462 176.870 0.070 0.000 1.073 176 L CA 1.142 55.997 54.840 0.025 0.000 0.745 176 L CB -0.549 41.486 42.059 -0.040 0.000 0.900 176 L HN 0.263 nan 8.230 nan 0.000 0.435 177 Q N -0.255 119.576 119.800 0.050 0.000 2.449 177 Q HA -0.248 4.092 4.340 0.000 0.000 0.214 177 Q C 2.050 178.101 176.000 0.085 0.000 0.986 177 Q CA 1.355 57.206 55.803 0.079 0.000 0.893 177 Q CB 0.062 28.835 28.738 0.058 0.000 0.940 177 Q HN 0.479 nan 8.270 nan 0.000 0.477 178 M N -0.580 119.061 119.600 0.068 0.000 2.206 178 M HA -0.074 4.406 4.480 0.000 0.000 0.249 178 M C 0.597 176.935 176.300 0.065 0.000 1.125 178 M CA 1.486 56.820 55.300 0.056 0.000 1.166 178 M CB 0.313 32.935 32.600 0.036 0.000 1.266 178 M HN -0.012 nan 8.290 nan 0.000 0.445 179 D N -0.356 120.087 120.400 0.071 0.000 2.349 179 D HA -0.004 4.636 4.640 0.000 0.000 0.224 179 D C -0.399 175.957 176.300 0.094 0.000 1.029 179 D CA 0.346 54.385 54.000 0.065 0.000 0.879 179 D CB -0.255 40.575 40.800 0.050 0.000 0.906 179 D HN 0.289 nan 8.370 nan 0.000 0.528 180 Y N 2.422 122.727 120.300 0.008 0.000 2.304 180 Y HA 0.221 4.771 4.550 0.000 0.000 0.327 180 Y C 0.082 175.989 175.900 0.011 0.000 1.209 180 Y CA -0.569 57.537 58.100 0.010 0.000 1.299 180 Y CB 0.559 39.028 38.460 0.015 0.000 1.249 180 Y HN -0.222 nan 8.280 nan 0.000 0.519 181 K N 3.601 123.474 120.400 -0.877 0.000 2.535 181 K HA 0.264 4.584 4.320 0.000 0.000 0.251 181 K C -0.352 175.785 176.600 -0.772 0.000 0.942 181 K CA -0.878 55.041 56.287 -0.614 0.000 0.798 181 K CB 1.874 34.211 32.500 -0.272 0.000 1.267 181 K HN 0.461 nan 8.250 nan 0.000 0.434 182 D N 2.039 122.171 120.400 -0.447 0.000 2.242 182 D HA -0.243 4.397 4.640 0.000 0.000 0.190 182 D C 0.611 176.817 176.300 -0.156 0.000 1.012 182 D CA 2.203 56.072 54.000 -0.218 0.000 0.875 182 D CB 0.135 40.890 40.800 -0.074 0.000 0.922 182 D HN 0.844 nan 8.370 nan 0.000 0.448 183 D N -0.827 119.485 120.400 -0.147 0.000 2.460 183 D HA -0.005 4.635 4.640 0.000 0.000 0.229 183 D C 0.823 177.070 176.300 -0.090 0.000 1.170 183 D CA -0.217 53.732 54.000 -0.085 0.000 0.827 183 D CB -0.089 40.678 40.800 -0.055 0.000 0.973 183 D HN 0.218 nan 8.370 nan 0.000 0.496 184 M N 0.458 119.976 119.600 -0.136 0.000 2.081 184 M HA 0.020 4.500 4.480 0.000 0.000 0.259 184 M C 0.599 176.877 176.300 -0.037 0.000 1.274 184 M CA 0.635 55.880 55.300 -0.092 0.000 1.103 184 M CB 0.513 33.059 32.600 -0.090 0.000 1.349 184 M HN -0.141 nan 8.290 nan 0.000 0.435 185 K N 0.024 120.413 120.400 -0.019 0.000 2.477 185 K HA 0.307 4.627 4.320 0.000 0.000 0.255 185 K C 0.147 176.748 176.600 0.003 0.000 0.952 185 K CA -0.457 55.823 56.287 -0.012 0.000 0.826 185 K CB 1.874 34.369 32.500 -0.008 0.000 1.331 185 K HN 0.513 nan 8.250 nan 0.000 0.437 186 V N 2.447 122.358 119.914 -0.005 0.000 2.218 186 V HA -0.354 3.766 4.120 0.000 0.000 0.251 186 V C 1.343 177.465 176.094 0.046 0.000 1.057 186 V CA 2.636 64.945 62.300 0.014 0.000 1.022 186 V CB -0.439 31.391 31.823 0.013 0.000 0.645 186 V HN 0.799 nan 8.190 nan 0.000 0.451 187 D N -0.112 120.317 120.400 0.049 0.000 2.191 187 D HA -0.197 4.443 4.640 0.000 0.000 0.195 187 D C 1.831 178.158 176.300 0.045 0.000 1.003 187 D CA 1.676 55.710 54.000 0.056 0.000 0.867 187 D CB -0.477 40.349 40.800 0.044 0.000 0.926 187 D HN 0.529 nan 8.370 nan 0.000 0.450 188 D N 0.093 120.514 120.400 0.034 0.000 2.097 188 D HA -0.052 4.588 4.640 0.000 0.000 0.197 188 D C 2.121 178.450 176.300 0.048 0.000 0.984 188 D CA 1.286 55.304 54.000 0.030 0.000 0.826 188 D CB -0.517 40.293 40.800 0.016 0.000 0.973 188 D HN 0.179 nan 8.370 nan 0.000 0.460 189 A N 1.543 124.400 122.820 0.060 0.000 1.884 189 A HA -0.242 4.078 4.320 0.000 0.000 0.219 189 A C 2.386 180.025 177.584 0.093 0.000 1.197 189 A CA 1.550 53.636 52.037 0.082 0.000 0.637 189 A CB -1.048 17.993 19.000 0.069 0.000 0.827 189 A HN 0.225 nan 8.150 nan 0.000 0.450 190 I N -0.709 119.928 120.570 0.113 0.000 2.093 190 I HA -0.415 3.755 4.170 0.000 0.000 0.239 190 I C 2.608 178.782 176.117 0.095 0.000 1.026 190 I CA 2.316 63.719 61.300 0.172 0.000 1.295 190 I CB -0.679 37.396 38.000 0.124 0.000 1.007 190 I HN 0.627 nan 8.210 nan 0.000 0.401 191 E N 1.233 121.458 120.200 0.042 0.000 2.086 191 E HA -0.306 4.044 4.350 0.000 0.000 0.205 191 E C 2.360 178.978 176.600 0.029 0.000 1.027 191 E CA 1.988 58.396 56.400 0.014 0.000 0.830 191 E CB -0.234 29.473 29.700 0.011 0.000 0.751 191 E HN 0.486 nan 8.360 nan 0.000 0.456 192 L N 0.249 121.500 121.223 0.048 0.000 1.990 192 L HA -0.251 4.089 4.340 0.000 0.000 0.213 192 L C 2.581 179.481 176.870 0.050 0.000 1.072 192 L CA 1.725 56.596 54.840 0.051 0.000 0.755 192 L CB -0.490 41.614 42.059 0.075 0.000 0.889 192 L HN 0.311 nan 8.230 nan 0.000 0.432 193 A N 0.053 122.917 122.820 0.072 0.000 1.884 193 A HA -0.275 4.045 4.320 0.000 0.000 0.219 193 A C 2.144 179.771 177.584 0.072 0.000 1.197 193 A CA 2.222 54.307 52.037 0.080 0.000 0.637 193 A CB -1.044 18.044 19.000 0.147 0.000 0.827 193 A HN 0.512 nan 8.150 nan 0.000 0.450 194 L N -0.821 120.440 121.223 0.063 0.000 1.971 194 L HA -0.264 4.076 4.340 0.000 0.000 0.215 194 L C 2.683 179.553 176.870 0.000 0.000 1.072 194 L CA 1.788 56.631 54.840 0.006 0.000 0.758 194 L CB -0.630 41.392 42.059 -0.062 0.000 0.889 194 L HN 0.273 nan 8.230 nan 0.000 0.433 195 K N -0.092 120.309 120.400 0.002 0.000 2.059 195 K HA -0.191 4.129 4.320 0.000 0.000 0.212 195 K C 2.071 178.673 176.600 0.002 0.000 1.050 195 K CA 2.202 58.490 56.287 0.001 0.000 0.927 195 K CB -1.116 31.388 32.500 0.007 0.000 0.714 195 K HN 0.407 nan 8.250 nan 0.000 0.447 196 T N 2.670 117.228 114.554 0.007 0.000 2.622 196 T HA -0.128 4.222 4.350 0.000 0.000 0.266 196 T C 2.167 176.864 174.700 -0.004 0.000 1.047 196 T CA 1.396 63.496 62.100 0.000 0.000 1.159 196 T CB -0.450 68.416 68.868 -0.002 0.000 0.863 196 T HN 0.111 nan 8.240 nan 0.000 0.422 197 L N 0.832 122.055 121.223 0.001 0.000 2.013 197 L HA -0.160 4.180 4.340 0.000 0.000 0.212 197 L C 2.919 179.785 176.870 -0.007 0.000 1.073 197 L CA 1.209 56.047 54.840 -0.002 0.000 0.753 197 L CB -0.752 41.313 42.059 0.010 0.000 0.890 197 L HN 0.251 nan 8.230 nan 0.000 0.432 198 S N -0.709 114.987 115.700 -0.007 0.000 2.440 198 S HA -0.167 4.303 4.470 0.000 0.000 0.238 198 S C 1.764 176.358 174.600 -0.010 0.000 1.010 198 S CA 1.334 59.527 58.200 -0.011 0.000 0.972 198 S CB -0.061 63.132 63.200 -0.013 0.000 0.774 198 S HN 0.366 nan 8.310 nan 0.000 0.501 199 K N 0.532 120.927 120.400 -0.008 0.000 2.367 199 K HA 0.082 4.402 4.320 0.000 0.000 0.194 199 K C 0.792 177.386 176.600 -0.010 0.000 1.027 199 K CA 0.356 56.639 56.287 -0.008 0.000 1.075 199 K CB 0.628 33.124 32.500 -0.006 0.000 0.845 199 K HN 0.424 nan 8.250 nan 0.000 0.529 203 D N 1.535 121.929 120.400 -0.009 0.000 2.413 203 D HA 0.460 5.100 4.640 0.000 0.000 0.237 203 D C 0.936 177.230 176.300 -0.010 0.000 1.171 203 D CA 0.048 54.044 54.000 -0.007 0.000 0.839 203 D CB 0.134 40.933 40.800 -0.002 0.000 0.950 203 D HN 0.764 nan 8.370 nan 0.000 0.499 204 A N 0.229 123.036 122.820 -0.022 0.000 2.332 204 A HA 0.317 4.637 4.320 0.000 0.000 0.258 204 A C -0.086 177.483 177.584 -0.025 0.000 1.087 204 A CA -0.479 51.546 52.037 -0.020 0.000 0.802 204 A CB 0.391 19.381 19.000 -0.016 0.000 1.042 204 A HN 0.232 nan 8.150 nan 0.000 0.489 205 L N 2.335 123.545 121.223 -0.022 0.000 2.407 205 L HA 0.308 4.648 4.340 0.000 0.000 0.282 205 L C 0.667 177.524 176.870 -0.022 0.000 1.110 205 L CA 0.904 55.730 54.840 -0.024 0.000 0.863 205 L CB -0.257 41.789 42.059 -0.022 0.000 1.207 205 L HN 0.806 nan 8.230 nan 0.000 0.454 206 T N 0.575 115.106 114.554 -0.039 0.000 2.940 206 T HA 0.288 4.638 4.350 0.000 0.000 0.288 206 T C 1.103 175.779 174.700 -0.040 0.000 1.033 206 T CA -0.205 61.870 62.100 -0.041 0.000 1.033 206 T CB 0.796 69.592 68.868 -0.119 0.000 1.079 206 T HN 0.489 nan 8.240 nan 0.000 0.496 207 Y N 1.450 121.729 120.300 -0.036 0.000 2.114 207 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 207 Y C 2.044 177.933 175.900 -0.018 0.000 1.165 207 Y CA 1.865 59.944 58.100 -0.036 0.000 1.148 207 Y CB -1.172 37.270 38.460 -0.030 0.000 0.972 207 Y HN 0.673 nan 8.280 nan 0.000 0.504 208 D N 0.877 120.836 120.400 -0.734 0.000 2.315 208 D HA -0.240 4.400 4.640 0.000 0.000 0.211 208 D C 1.436 177.636 176.300 -0.168 0.000 0.977 208 D CA 1.408 55.141 54.000 -0.445 0.000 0.894 208 D CB -0.573 39.880 40.800 -0.579 0.000 0.910 208 D HN 0.549 nan 8.370 nan 0.000 0.490 209 R N -0.575 119.847 120.500 -0.130 0.000 2.317 209 R HA 0.361 4.702 4.340 0.000 0.000 0.208 209 R C 0.347 176.637 176.300 -0.018 0.000 0.914 209 R CA -0.123 55.939 56.100 -0.065 0.000 1.060 209 R CB 0.514 30.775 30.300 -0.064 0.000 1.015 209 R HN 0.197 nan 8.270 nan 0.000 0.498 210 L N -0.406 120.824 121.223 0.011 0.000 2.279 210 L HA 0.473 4.813 4.340 0.000 0.000 0.262 210 L C -0.485 176.429 176.870 0.073 0.000 1.019 210 L CA -0.875 53.993 54.840 0.047 0.000 0.823 210 L CB 2.248 44.339 42.059 0.053 0.000 1.358 210 L HN -0.065 nan 8.230 nan 0.000 0.432 211 E N 0.436 120.694 120.200 0.097 0.000 2.308 211 E HA 0.522 4.872 4.350 0.000 0.000 0.275 211 E C -1.942 174.768 176.600 0.185 0.000 0.890 211 E CA -0.495 55.965 56.400 0.099 0.000 0.754 211 E CB 2.985 32.697 29.700 0.019 0.000 1.207 211 E HN 0.255 nan 8.360 nan 0.000 0.426 212 F N 1.596 121.528 119.950 -0.030 0.000 2.596 212 F HA 0.711 5.238 4.527 0.000 0.000 0.311 212 F C -1.390 174.433 175.800 0.038 0.000 1.116 212 F CA -0.267 57.671 58.000 -0.104 0.000 0.957 212 F CB 1.858 40.670 39.000 -0.312 0.000 1.250 212 F HN 0.536 nan 8.300 nan 0.000 0.444 213 A N 2.150 124.817 122.820 -0.255 0.000 2.594 213 A HA 0.838 5.158 4.320 0.000 0.000 0.295 213 A C -1.101 176.459 177.584 -0.040 0.000 1.071 213 A CA -0.268 51.815 52.037 0.076 0.000 0.685 213 A CB 1.714 20.726 19.000 0.019 0.000 1.285 213 A HN 0.910 nan 8.150 nan 0.000 0.405 214 T N -1.159 113.489 114.554 0.156 0.000 2.883 214 T HA 0.780 5.130 4.350 0.000 0.000 0.301 214 T C -0.829 173.894 174.700 0.039 0.000 1.158 214 T CA -0.511 61.648 62.100 0.098 0.000 1.007 214 T CB 1.129 70.140 68.868 0.239 0.000 1.186 214 T HN 0.626 nan 8.240 nan 0.000 0.499 215 I N 0.906 121.510 120.570 0.055 0.000 2.436 215 I HA 0.708 4.878 4.170 0.000 0.000 0.289 215 I C 0.153 176.350 176.117 0.133 0.000 1.010 215 I CA -0.875 60.472 61.300 0.079 0.000 1.098 215 I CB 2.138 40.231 38.000 0.155 0.000 1.266 215 I HN 1.081 nan 8.210 nan 0.000 0.434 216 G N 3.192 112.025 108.800 0.056 0.000 2.659 216 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 216 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 216 G C 0.288 175.202 174.900 0.024 0.000 1.379 216 G CA -0.041 45.084 45.100 0.042 0.000 1.254 216 G HN 0.770 nan 8.290 nan 0.000 0.590 217 A N 1.865 124.698 122.820 0.023 0.000 2.093 217 A HA -0.150 4.170 4.320 0.000 0.000 0.222 217 A C 1.751 179.342 177.584 0.011 0.000 1.162 217 A CA 1.834 53.882 52.037 0.018 0.000 0.655 217 A CB -0.159 18.852 19.000 0.019 0.000 0.805 217 A HN 0.671 nan 8.150 nan 0.000 0.461 218 N N -0.518 118.186 118.700 0.007 0.000 2.280 218 N HA 0.093 4.833 4.740 0.000 0.000 0.192 218 N C -0.701 174.805 175.510 -0.007 0.000 1.109 218 N CA -0.032 53.018 53.050 -0.001 0.000 0.855 218 N CB 0.312 38.797 38.487 -0.004 0.000 0.974 218 N HN 0.191 nan 8.380 nan 0.000 0.482 219 V N 1.927 121.868 119.914 0.044 0.000 2.407 219 V HA 0.156 4.276 4.120 0.000 0.000 0.278 219 V C -0.555 175.618 176.094 0.132 0.000 1.037 219 V CA -0.577 61.739 62.300 0.026 0.000 0.900 219 V CB 0.700 32.489 31.823 -0.056 0.000 0.983 219 V HN 0.111 nan 8.190 nan 0.000 0.459 220 Y N 4.641 124.941 120.300 0.001 0.000 2.341 220 Y HA 0.397 4.947 4.550 0.000 0.000 0.340 220 Y C 0.511 176.428 175.900 0.028 0.000 0.997 220 Y CA -0.413 57.694 58.100 0.011 0.000 1.149 220 Y CB 0.837 39.297 38.460 -0.000 0.000 1.171 220 Y HN 0.602 nan 8.280 nan 0.000 0.494 221 Q N 6.194 125.746 119.800 -0.413 0.000 2.241 221 Q HA 0.294 4.634 4.340 0.000 0.000 0.254 221 Q C -1.109 174.362 176.000 -0.881 0.000 0.917 221 Q CA -0.773 54.778 55.803 -0.420 0.000 0.919 221 Q CB 1.768 30.397 28.738 -0.182 0.000 1.237 221 Q HN 0.553 nan 8.270 nan 0.000 0.434 222 K N 4.065 124.115 120.400 -0.583 0.000 2.613 222 K HA 0.343 4.663 4.320 0.000 0.000 0.248 222 K C -1.261 175.220 176.600 -0.199 0.000 0.959 222 K CA -0.401 55.569 56.287 -0.529 0.000 0.855 222 K CB 0.884 33.053 32.500 -0.552 0.000 1.143 222 K HN 0.629 nan 8.250 nan 0.000 0.437 223 I N 5.011 125.514 120.570 -0.113 0.000 2.396 223 I HA 0.139 4.309 4.170 0.000 0.000 0.289 223 I C -0.031 176.120 176.117 0.056 0.000 1.056 223 I CA -0.551 60.765 61.300 0.027 0.000 1.365 223 I CB 0.343 38.349 38.000 0.011 0.000 1.407 223 I HN 0.487 nan 8.210 nan 0.000 0.509 224 F N 6.809 126.788 119.950 0.048 0.000 2.557 224 F HA 0.055 4.582 4.527 0.000 0.000 0.384 224 F C 1.054 176.888 175.800 0.058 0.000 1.057 224 F CA 0.046 58.095 58.000 0.081 0.000 1.169 224 F CB 0.166 39.264 39.000 0.163 0.000 1.070 224 F HN 0.356 nan 8.300 nan 0.000 0.554 225 K N 6.010 126.487 120.400 0.128 0.000 2.295 225 K HA 0.056 4.376 4.320 0.000 0.000 0.270 225 K C -1.654 175.016 176.600 0.118 0.000 1.011 225 K CA -1.285 55.055 56.287 0.090 0.000 0.953 225 K CB 0.358 32.878 32.500 0.032 0.000 0.956 225 K HN 0.259 nan 8.250 nan 0.000 0.477 226 P HA -0.316 nan 4.420 nan 0.000 0.216 226 P C 1.289 178.581 177.300 -0.013 0.000 1.151 226 P CA 1.550 64.698 63.100 0.079 0.000 0.953 226 P CB 0.176 31.925 31.700 0.081 0.000 0.789 227 Q N -0.083 119.681 119.800 -0.060 0.000 2.197 227 Q HA -0.224 4.116 4.340 0.000 0.000 0.207 227 Q C 1.882 177.850 176.000 -0.053 0.000 0.984 227 Q CA 1.783 57.514 55.803 -0.121 0.000 0.869 227 Q CB -0.797 27.889 28.738 -0.086 0.000 0.906 227 Q HN 0.370 nan 8.270 nan 0.000 0.426 228 E N -0.502 119.723 120.200 0.042 0.000 2.204 228 E HA -0.141 4.210 4.350 0.000 0.000 0.194 228 E C 1.825 178.534 176.600 0.183 0.000 0.989 228 E CA 1.083 57.571 56.400 0.146 0.000 0.824 228 E CB -0.080 29.743 29.700 0.206 0.000 0.756 228 E HN 0.508 nan 8.360 nan 0.000 0.477 229 I N 1.067 121.695 120.570 0.097 0.000 2.235 229 I HA -0.217 3.953 4.170 0.000 0.000 0.241 229 I C 2.632 178.693 176.117 -0.093 0.000 1.085 229 I CA 0.838 62.116 61.300 -0.037 0.000 1.378 229 I CB -0.283 37.725 38.000 0.013 0.000 1.076 229 I HN -0.007 nan 8.210 nan 0.000 0.415 230 K N 1.272 121.603 120.400 -0.115 0.000 2.020 230 K HA -0.265 4.055 4.320 0.000 0.000 0.212 230 K C 1.734 178.274 176.600 -0.100 0.000 1.050 230 K CA 2.297 58.495 56.287 -0.149 0.000 0.929 230 K CB -0.160 32.123 32.500 -0.362 0.000 0.714 230 K HN 0.241 nan 8.250 nan 0.000 0.443 231 D N 0.807 121.158 120.400 -0.082 0.000 2.127 231 D HA -0.230 4.410 4.640 0.000 0.000 0.190 231 D C 1.966 178.238 176.300 -0.048 0.000 1.000 231 D CA 1.374 55.345 54.000 -0.047 0.000 0.839 231 D CB -0.413 40.379 40.800 -0.013 0.000 0.955 231 D HN 0.245 nan 8.370 nan 0.000 0.446 232 I N 0.333 120.867 120.570 -0.060 0.000 2.335 232 I HA -0.245 3.925 4.170 0.000 0.000 0.251 232 I C 2.173 178.209 176.117 -0.134 0.000 1.129 232 I CA 0.666 61.903 61.300 -0.105 0.000 1.402 232 I CB -0.038 37.831 38.000 -0.217 0.000 1.069 232 I HN -0.066 nan 8.210 nan 0.000 0.424 233 L N -0.577 120.564 121.223 -0.138 0.000 2.046 233 L HA -0.194 4.146 4.340 0.000 0.000 0.208 233 L C 2.466 179.297 176.870 -0.066 0.000 1.077 233 L CA 1.626 56.399 54.840 -0.111 0.000 0.747 233 L CB -0.689 41.323 42.059 -0.079 0.000 0.896 233 L HN 0.095 nan 8.230 nan 0.000 0.432 234 V N -0.387 119.497 119.914 -0.049 0.000 2.233 234 V HA -0.324 3.796 4.120 0.000 0.000 0.247 234 V C 2.631 178.707 176.094 -0.031 0.000 1.050 234 V CA 1.699 63.979 62.300 -0.032 0.000 1.010 234 V CB -0.796 31.011 31.823 -0.027 0.000 0.637 234 V HN 0.396 nan 8.190 nan 0.000 0.444 235 K N 1.031 121.411 120.400 -0.032 0.000 2.032 235 K HA -0.259 4.061 4.320 0.000 0.000 0.218 235 K C 2.168 178.753 176.600 -0.025 0.000 1.054 235 K CA 2.483 58.755 56.287 -0.025 0.000 0.941 235 K CB -1.800 30.686 32.500 -0.022 0.000 0.720 235 K HN 0.732 nan 8.250 nan 0.000 0.449 236 T N -1.788 112.744 114.554 -0.036 0.000 2.897 236 T HA 0.025 4.375 4.350 0.000 0.000 0.271 236 T C 1.315 176.000 174.700 -0.025 0.000 1.084 236 T CA 1.192 63.272 62.100 -0.032 0.000 1.123 236 T CB -0.392 68.448 68.868 -0.047 0.000 0.865 236 T HN 0.491 nan 8.240 nan 0.000 0.496 237 G N 0.595 109.380 108.800 -0.025 0.000 2.215 237 G HA2 -0.147 3.813 3.960 0.000 0.000 0.198 237 G HA3 -0.147 3.813 3.960 0.000 0.000 0.198 237 G C 0.442 175.331 174.900 -0.019 0.000 1.047 237 G CA 0.057 45.146 45.100 -0.018 0.000 0.747 237 G HN 0.535 nan 8.290 nan 0.000 0.495 238 I N -0.042 120.514 120.570 -0.023 0.000 3.339 238 I HA 0.073 4.243 4.170 0.000 0.000 0.285 238 I C 1.569 177.678 176.117 -0.013 0.000 1.201 238 I CA 1.064 62.352 61.300 -0.020 0.000 1.434 238 I CB -0.328 37.655 38.000 -0.028 0.000 1.152 238 I HN 0.396 nan 8.210 nan 0.000 0.443 239 T N 0.000 114.547 114.554 -0.012 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 239 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658