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 3eew_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 L N 1.638 122.860 121.223 -0.002 0.000 3.313 2 L HA 0.379 4.718 4.340 -0.002 0.000 0.320 2 L C -0.676 176.173 176.870 -0.035 0.000 1.304 2 L CA -0.618 54.210 54.840 -0.019 0.000 0.920 2 L CB 0.670 42.730 42.059 0.002 0.000 1.357 2 L HN -0.001 nan 8.230 nan 0.000 0.602 3 K N 0.804 121.184 120.400 -0.033 0.000 2.511 3 K HA 0.314 4.633 4.320 -0.002 0.000 0.280 3 K C 1.251 177.820 176.600 -0.053 0.000 1.008 3 K CA 1.147 57.415 56.287 -0.031 0.000 1.050 3 K CB 0.205 32.691 32.500 -0.024 0.000 0.889 3 K HN 0.338 nan 8.250 nan 0.000 0.484 4 G N 1.675 110.452 108.800 -0.038 0.000 2.383 4 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.229 4 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.229 4 G C -0.143 174.725 174.900 -0.053 0.000 1.089 4 G CA -0.204 44.868 45.100 -0.046 0.000 0.640 4 G HN 0.453 nan 8.290 nan 0.000 0.510 5 K N 1.686 122.040 120.400 -0.076 0.000 2.518 5 K HA 0.259 4.578 4.320 -0.002 0.000 0.276 5 K C 0.465 177.059 176.600 -0.009 0.000 0.974 5 K CA 0.574 56.819 56.287 -0.070 0.000 0.986 5 K CB 0.363 32.815 32.500 -0.081 0.000 0.901 5 K HN 0.604 nan 8.250 nan 0.000 0.497 6 K N 1.120 121.527 120.400 0.011 0.000 2.274 6 K HA 0.568 4.886 4.320 -0.002 0.000 0.262 6 K C -0.554 176.076 176.600 0.050 0.000 0.961 6 K CA -0.679 55.629 56.287 0.035 0.000 0.833 6 K CB 1.887 34.401 32.500 0.024 0.000 1.102 6 K HN 0.586 nan 8.250 nan 0.000 0.436 7 A N 2.331 125.184 122.820 0.055 0.000 2.380 7 A HA 0.755 5.073 4.320 -0.002 0.000 0.315 7 A C -1.002 176.619 177.584 0.063 0.000 1.101 7 A CA -0.753 51.318 52.037 0.057 0.000 0.771 7 A CB 1.508 20.538 19.000 0.051 0.000 1.287 7 A HN 0.411 nan 8.150 nan 0.000 0.436 8 V N 1.098 121.051 119.914 0.065 0.000 2.638 8 V HA 0.552 4.670 4.120 -0.002 0.000 0.306 8 V C -0.951 175.211 176.094 0.114 0.000 1.052 8 V CA -0.441 61.919 62.300 0.099 0.000 0.885 8 V CB 1.875 33.741 31.823 0.072 0.000 0.999 8 V HN 0.696 nan 8.190 nan 0.000 0.424 9 V N 3.552 123.546 119.914 0.133 0.000 2.419 9 V HA 0.348 4.466 4.120 -0.002 0.000 0.287 9 V C 0.336 176.468 176.094 0.062 0.000 1.017 9 V CA -0.597 61.753 62.300 0.084 0.000 0.844 9 V CB 2.160 34.014 31.823 0.052 0.000 1.011 9 V HN 1.040 nan 8.190 nan 0.000 0.429 10 T N 0.926 115.490 114.554 0.018 0.000 2.930 10 T HA 0.449 4.798 4.350 -0.002 0.000 0.306 10 T C 1.122 175.756 174.700 -0.111 0.000 1.045 10 T CA 0.569 62.600 62.100 -0.115 0.000 1.134 10 T CB 1.115 69.891 68.868 -0.152 0.000 0.961 10 T HN 2.034 nan 8.240 nan 0.000 0.545 11 G N 2.227 110.926 108.800 -0.168 0.000 2.295 11 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.287 11 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.287 11 G C 0.427 175.295 174.900 -0.053 0.000 1.055 11 G CA 0.237 45.253 45.100 -0.139 0.000 0.922 11 G HN 1.781 nan 8.290 nan 0.000 0.503 12 S N -1.368 114.325 115.700 -0.011 0.000 2.561 12 S HA 0.329 4.797 4.470 -0.002 0.000 0.245 12 S C 1.663 176.295 174.600 0.054 0.000 1.001 12 S CA 0.857 59.074 58.200 0.029 0.000 1.002 12 S CB 0.486 63.716 63.200 0.050 0.000 0.805 12 S HN 1.191 nan 8.310 nan 0.000 0.458 13 T N -1.052 113.532 114.554 0.050 0.000 3.100 13 T HA 0.340 4.688 4.350 -0.002 0.000 0.253 13 T C 0.663 175.381 174.700 0.031 0.000 1.118 13 T CA 0.460 62.592 62.100 0.054 0.000 1.058 13 T CB -0.406 68.501 68.868 0.065 0.000 0.953 13 T HN 0.752 nan 8.240 nan 0.000 0.515 14 S N -1.777 113.938 115.700 0.025 0.000 2.645 14 S HA 0.605 5.073 4.470 -0.002 0.000 0.268 14 S C 0.395 175.006 174.600 0.017 0.000 1.110 14 S CA -0.393 57.820 58.200 0.021 0.000 0.823 14 S CB 0.893 64.106 63.200 0.022 0.000 1.091 14 S HN 1.454 nan 8.310 nan 0.000 0.466 15 G N 1.098 109.907 108.800 0.016 0.000 2.547 15 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.271 15 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.271 15 G C 0.651 175.561 174.900 0.017 0.000 1.209 15 G CA 0.237 45.346 45.100 0.015 0.000 0.959 15 G HN 1.361 nan 8.290 nan 0.000 0.563 16 I N 1.847 122.429 120.570 0.021 0.000 2.286 16 I HA -0.079 4.090 4.170 -0.002 0.000 0.248 16 I C 3.111 179.237 176.117 0.015 0.000 1.115 16 I CA 1.799 63.111 61.300 0.020 0.000 1.392 16 I CB -0.871 37.144 38.000 0.025 0.000 1.065 16 I HN 0.685 nan 8.210 nan 0.000 0.418 17 G N 1.376 110.182 108.800 0.011 0.000 2.476 17 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 17 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 17 G C 1.636 176.545 174.900 0.016 0.000 1.164 17 G CA 0.808 45.912 45.100 0.007 0.000 0.768 17 G HN 0.257 nan 8.290 nan 0.000 0.560 18 L N 1.347 122.582 121.223 0.020 0.000 2.027 18 L HA 0.216 4.554 4.340 -0.002 0.000 0.206 18 L C 3.087 179.970 176.870 0.020 0.000 1.074 18 L CA 2.116 56.973 54.840 0.027 0.000 0.745 18 L CB -0.900 41.177 42.059 0.030 0.000 0.898 18 L HN 0.244 nan 8.230 nan 0.000 0.433 19 A N -0.661 122.169 122.820 0.017 0.000 1.940 19 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 19 A C 2.228 179.809 177.584 -0.005 0.000 1.176 19 A CA 2.069 54.114 52.037 0.012 0.000 0.631 19 A CB -0.521 18.489 19.000 0.018 0.000 0.814 19 A HN 0.505 nan 8.150 nan 0.000 0.446 20 M N -0.502 119.099 119.600 0.001 0.000 2.065 20 M HA -0.201 4.277 4.480 -0.002 0.000 0.259 20 M C 2.566 178.854 176.300 -0.020 0.000 1.069 20 M CA 1.864 57.161 55.300 -0.004 0.000 1.110 20 M CB -1.217 31.386 32.600 0.005 0.000 1.328 20 M HN 0.500 nan 8.290 nan 0.000 0.405 21 A N -0.359 122.453 122.820 -0.012 0.000 1.930 21 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 21 A C 2.252 179.780 177.584 -0.092 0.000 1.175 21 A CA 2.046 54.070 52.037 -0.022 0.000 0.627 21 A CB -1.068 17.942 19.000 0.017 0.000 0.815 21 A HN 0.482 nan 8.150 nan 0.000 0.443 22 T N -0.596 113.900 114.554 -0.097 0.000 2.833 22 T HA -0.108 4.241 4.350 -0.002 0.000 0.269 22 T C 1.811 176.273 174.700 -0.398 0.000 1.054 22 T CA 1.836 63.808 62.100 -0.215 0.000 1.135 22 T CB -0.129 68.705 68.868 -0.057 0.000 0.869 22 T HN 0.531 nan 8.240 nan 0.000 0.466 23 E N 0.180 120.252 120.200 -0.212 0.000 2.318 23 E HA 0.223 4.571 4.350 -0.002 0.000 0.193 23 E C 1.919 178.416 176.600 -0.171 0.000 0.998 23 E CA 0.176 56.463 56.400 -0.187 0.000 0.859 23 E CB -0.150 29.506 29.700 -0.074 0.000 0.812 23 E HN 0.395 nan 8.360 nan 0.000 0.492 24 L N -0.530 120.610 121.223 -0.138 0.000 2.109 24 L HA -0.017 4.322 4.340 -0.002 0.000 0.207 24 L C 2.186 178.980 176.870 -0.126 0.000 1.086 24 L CA 1.050 55.838 54.840 -0.087 0.000 0.760 24 L CB -0.239 41.797 42.059 -0.039 0.000 0.910 24 L HN 0.157 nan 8.230 nan 0.000 0.437 25 A N -0.212 122.473 122.820 -0.224 0.000 1.898 25 A HA -0.198 4.121 4.320 -0.002 0.000 0.214 25 A C 2.325 179.703 177.584 -0.344 0.000 1.183 25 A CA 1.375 53.270 52.037 -0.237 0.000 0.622 25 A CB -0.329 18.520 19.000 -0.252 0.000 0.824 25 A HN 0.254 nan 8.150 nan 0.000 0.444 26 K N -0.023 119.955 120.400 -0.704 0.000 2.152 26 K HA -0.089 4.229 4.320 -0.002 0.000 0.206 26 K C 1.659 178.194 176.600 -0.109 0.000 1.048 26 K CA 1.169 57.148 56.287 -0.513 0.000 0.933 26 K CB -0.258 31.939 32.500 -0.504 0.000 0.721 26 K HN 0.374 nan 8.250 nan 0.000 0.447 27 A N 0.383 123.137 122.820 -0.111 0.000 2.252 27 A HA 0.190 4.509 4.320 -0.002 0.000 0.207 27 A C 0.794 178.369 177.584 -0.013 0.000 1.194 27 A CA 0.679 52.697 52.037 -0.032 0.000 0.809 27 A CB -0.411 18.575 19.000 -0.024 0.000 0.814 27 A HN 0.487 nan 8.150 nan 0.000 0.482 28 G N -1.626 107.166 108.800 -0.014 0.000 2.545 28 G HA2 0.304 4.263 3.960 -0.002 0.000 0.279 28 G HA3 0.304 4.263 3.960 -0.002 0.000 0.279 28 G C -0.111 174.787 174.900 -0.003 0.000 1.131 28 G CA 0.135 45.241 45.100 0.010 0.000 1.100 28 G HN 1.740 nan 8.290 nan 0.000 0.525 29 A N 0.507 123.322 122.820 -0.009 0.000 2.486 29 A HA 0.739 5.057 4.320 -0.002 0.000 0.300 29 A C -0.366 177.227 177.584 0.014 0.000 1.048 29 A CA -0.667 51.370 52.037 -0.001 0.000 0.696 29 A CB 1.387 20.385 19.000 -0.004 0.000 1.278 29 A HN 0.225 nan 8.150 nan 0.000 0.405 30 D N 1.416 121.837 120.400 0.036 0.000 2.350 30 D HA 0.414 5.053 4.640 -0.002 0.000 0.249 30 D C 0.264 176.611 176.300 0.078 0.000 1.119 30 D CA 0.468 54.507 54.000 0.064 0.000 0.886 30 D CB 1.662 42.531 40.800 0.114 0.000 1.195 30 D HN 0.688 nan 8.370 nan 0.000 0.437 31 V N -0.789 119.175 119.914 0.083 0.000 3.001 31 V HA 0.673 4.792 4.120 -0.002 0.000 0.314 31 V C -0.481 175.707 176.094 0.158 0.000 1.099 31 V CA -0.891 61.467 62.300 0.096 0.000 0.989 31 V CB 2.169 34.025 31.823 0.055 0.000 1.040 31 V HN 0.180 nan 8.190 nan 0.000 0.434 32 V N 4.923 124.935 119.914 0.162 0.000 2.325 32 V HA 0.449 4.567 4.120 -0.002 0.000 0.280 32 V C 0.297 176.513 176.094 0.204 0.000 1.016 32 V CA -0.366 62.058 62.300 0.206 0.000 0.818 32 V CB 0.836 32.749 31.823 0.150 0.000 1.019 32 V HN 0.896 nan 8.190 nan 0.000 0.434 33 I N 2.079 122.777 120.570 0.213 0.000 3.211 33 I HA 0.596 4.765 4.170 -0.002 0.000 0.297 33 I C 0.144 176.385 176.117 0.207 0.000 1.095 33 I CA -0.221 61.204 61.300 0.208 0.000 1.239 33 I CB 0.896 39.032 38.000 0.227 0.000 1.455 33 I HN 0.678 nan 8.210 nan 0.000 0.630 34 N N 0.599 119.385 118.700 0.143 0.000 2.745 34 N HA 0.576 5.315 4.740 -0.002 0.000 0.256 34 N C -0.951 174.566 175.510 0.013 0.000 1.268 34 N CA 0.232 53.274 53.050 -0.015 0.000 0.887 34 N CB 2.331 40.667 38.487 -0.252 0.000 1.575 34 N HN 1.187 nan 8.380 nan 0.000 0.496 35 G N 0.728 109.531 108.800 0.005 0.000 2.356 35 G HA2 0.211 4.169 3.960 -0.002 0.000 0.288 35 G HA3 0.211 4.169 3.960 -0.002 0.000 0.288 35 G C -1.929 173.055 174.900 0.139 0.000 1.302 35 G CA -0.886 44.153 45.100 -0.101 0.000 0.887 35 G HN 0.394 nan 8.290 nan 0.000 0.521 36 F N 0.264 120.271 119.950 0.095 0.000 2.557 36 F HA 0.782 5.307 4.527 -0.003 0.000 0.336 36 F C 1.008 176.837 175.800 0.049 0.000 1.058 36 F CA 0.086 58.133 58.000 0.077 0.000 0.988 36 F CB 2.260 41.287 39.000 0.044 0.000 1.275 36 F HN 1.437 nan 8.300 nan 0.000 0.488 37 G N 0.490 109.432 108.800 0.236 0.000 2.343 37 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.465 37 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.465 37 G C -2.059 172.869 174.900 0.046 0.000 1.282 37 G CA -1.190 43.974 45.100 0.106 0.000 0.996 37 G HN 0.369 nan 8.290 nan 0.000 0.521 38 Q N 0.306 120.114 119.800 0.015 0.000 2.262 38 Q HA 0.202 4.540 4.340 -0.002 0.000 0.272 38 Q C -1.630 174.348 176.000 -0.036 0.000 1.076 38 Q CA -1.031 54.769 55.803 -0.006 0.000 0.905 38 Q CB 1.194 29.927 28.738 -0.007 0.000 1.182 38 Q HN 0.237 nan 8.270 nan 0.000 0.390 39 P HA -0.232 nan 4.420 nan 0.000 0.218 39 P C 0.580 177.829 177.300 -0.086 0.000 1.150 39 P CA 1.412 64.465 63.100 -0.079 0.000 0.841 39 P CB 0.453 32.136 31.700 -0.029 0.000 0.784 40 E N -0.552 119.618 120.200 -0.050 0.000 2.051 40 E HA -0.172 4.176 4.350 -0.002 0.000 0.192 40 E C 1.769 178.339 176.600 -0.050 0.000 0.991 40 E CA 1.337 57.712 56.400 -0.041 0.000 0.799 40 E CB -1.053 28.632 29.700 -0.024 0.000 0.748 40 E HN 0.378 nan 8.360 nan 0.000 0.449 41 D N 0.322 120.693 120.400 -0.049 0.000 2.117 41 D HA -0.091 4.547 4.640 -0.002 0.000 0.198 41 D C 2.133 178.390 176.300 -0.073 0.000 0.982 41 D CA 0.821 54.795 54.000 -0.044 0.000 0.828 41 D CB -0.172 40.611 40.800 -0.028 0.000 0.967 41 D HN 0.195 nan 8.370 nan 0.000 0.464 42 I N 1.146 121.639 120.570 -0.130 0.000 2.226 42 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 42 I C 2.525 178.521 176.117 -0.200 0.000 1.100 42 I CA 0.958 62.121 61.300 -0.229 0.000 1.374 42 I CB -0.157 37.538 38.000 -0.507 0.000 1.057 42 I HN -0.109 nan 8.210 nan 0.000 0.413 43 E N 1.187 121.289 120.200 -0.163 0.000 2.106 43 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 43 E C 2.185 178.754 176.600 -0.051 0.000 0.984 43 E CA 1.162 57.504 56.400 -0.096 0.000 0.806 43 E CB -0.192 29.468 29.700 -0.066 0.000 0.750 43 E HN 0.365 nan 8.360 nan 0.000 0.458 44 R N 0.393 120.866 120.500 -0.045 0.000 2.090 44 R HA -0.119 4.219 4.340 -0.002 0.000 0.228 44 R C 1.910 178.202 176.300 -0.014 0.000 1.110 44 R CA 1.442 57.527 56.100 -0.025 0.000 0.973 44 R CB -0.017 30.270 30.300 -0.022 0.000 0.869 44 R HN -0.075 nan 8.270 nan 0.000 0.440 45 E N 0.360 120.550 120.200 -0.017 0.000 2.152 45 E HA -0.125 4.223 4.350 -0.002 0.000 0.192 45 E C 1.937 178.553 176.600 0.026 0.000 0.983 45 E CA 0.961 57.366 56.400 0.008 0.000 0.818 45 E CB -0.008 29.693 29.700 0.002 0.000 0.758 45 E HN 0.231 nan 8.360 nan 0.000 0.467 46 R N -0.157 120.347 120.500 0.008 0.000 2.062 46 R HA -0.081 4.257 4.340 -0.002 0.000 0.226 46 R C 2.231 178.540 176.300 0.016 0.000 1.125 46 R CA 1.594 57.711 56.100 0.027 0.000 0.966 46 R CB -0.214 30.105 30.300 0.030 0.000 0.861 46 R HN 0.266 nan 8.270 nan 0.000 0.433 47 S N -0.076 115.624 115.700 -0.000 0.000 2.356 47 S HA -0.113 4.355 4.470 -0.002 0.000 0.223 47 S C 1.955 176.553 174.600 -0.003 0.000 1.032 47 S CA 1.765 59.960 58.200 -0.008 0.000 1.005 47 S CB -0.835 62.356 63.200 -0.014 0.000 0.867 47 S HN 0.312 nan 8.310 nan 0.000 0.449 48 T N 2.789 117.345 114.554 0.003 0.000 2.869 48 T HA 0.024 4.372 4.350 -0.002 0.000 0.270 48 T C 1.579 176.296 174.700 0.029 0.000 1.082 48 T CA 1.220 63.319 62.100 -0.002 0.000 1.123 48 T CB -0.537 68.338 68.868 0.011 0.000 0.856 48 T HN 0.298 nan 8.240 nan 0.000 0.499 49 L N 0.273 121.552 121.223 0.094 0.000 2.044 49 L HA -0.017 4.322 4.340 -0.002 0.000 0.205 49 L C 2.716 179.693 176.870 0.178 0.000 1.075 49 L CA 1.285 56.258 54.840 0.221 0.000 0.747 49 L CB -0.385 41.773 42.059 0.164 0.000 0.903 49 L HN 0.281 nan 8.230 nan 0.000 0.435 50 E N -0.734 119.502 120.200 0.059 0.000 2.106 50 E HA -0.200 4.149 4.350 -0.002 0.000 0.192 50 E C 2.280 178.879 176.600 -0.001 0.000 0.984 50 E CA 1.334 57.747 56.400 0.021 0.000 0.806 50 E CB -0.037 29.645 29.700 -0.030 0.000 0.750 50 E HN 0.314 nan 8.360 nan 0.000 0.458 51 S N 0.980 116.661 115.700 -0.033 0.000 2.345 51 S HA -0.156 4.312 4.470 -0.002 0.000 0.219 51 S C 1.983 176.492 174.600 -0.152 0.000 1.031 51 S CA 1.239 59.395 58.200 -0.074 0.000 0.984 51 S CB 0.016 63.173 63.200 -0.072 0.000 0.874 51 S HN 0.051 nan 8.310 nan 0.000 0.451 52 K N -1.128 119.103 120.400 -0.281 0.000 2.288 52 K HA 0.061 4.379 4.320 -0.002 0.000 0.201 52 K C 0.271 176.377 176.600 -0.824 0.000 1.048 52 K CA 0.972 56.891 56.287 -0.614 0.000 0.956 52 K CB -0.022 31.932 32.500 -0.910 0.000 0.746 52 K HN 0.492 nan 8.250 nan 0.000 0.461 53 F N -0.626 119.320 119.950 -0.007 0.000 2.729 53 F HA 0.313 4.838 4.527 -0.003 0.000 0.315 53 F C 0.720 176.515 175.800 -0.008 0.000 1.102 53 F CA -0.188 57.809 58.000 -0.004 0.000 1.204 53 F CB 0.910 39.909 39.000 -0.001 0.000 1.052 53 F HN -0.010 nan 8.300 nan 0.000 0.551 54 G N 2.316 111.161 108.800 0.074 0.000 2.386 54 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.295 54 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.295 54 G C -0.192 174.744 174.900 0.060 0.000 0.979 54 G CA 0.565 45.693 45.100 0.046 0.000 1.193 54 G HN 0.671 nan 8.290 nan 0.000 0.508 55 V N -4.012 115.940 119.914 0.064 0.000 3.167 55 V HA 0.963 5.082 4.120 -0.002 0.000 0.310 55 V C -0.281 175.805 176.094 -0.013 0.000 1.207 55 V CA -2.069 60.254 62.300 0.040 0.000 1.059 55 V CB 1.962 33.822 31.823 0.060 0.000 1.079 55 V HN 0.146 nan 8.190 nan 0.000 0.446 56 K N 1.558 121.931 120.400 -0.044 0.000 2.201 56 K HA 0.856 5.174 4.320 -0.002 0.000 0.278 56 K C -0.271 176.161 176.600 -0.281 0.000 1.027 56 K CA 0.408 56.580 56.287 -0.191 0.000 0.909 56 K CB 1.281 33.706 32.500 -0.124 0.000 1.062 56 K HN 1.241 nan 8.250 nan 0.000 0.465 57 A N 3.658 126.217 122.820 -0.435 0.000 2.357 57 A HA 0.590 4.909 4.320 -0.002 0.000 0.295 57 A C -1.532 175.815 177.584 -0.396 0.000 1.121 57 A CA -0.719 51.149 52.037 -0.281 0.000 0.742 57 A CB 0.317 19.273 19.000 -0.073 0.000 1.181 57 A HN 0.603 nan 8.150 nan 0.000 0.454 58 Y N 0.653 121.007 120.300 0.090 0.000 2.446 58 Y HA 0.564 5.113 4.550 -0.002 0.000 0.338 58 Y C -0.290 175.709 175.900 0.166 0.000 1.055 58 Y CA -0.740 57.424 58.100 0.106 0.000 1.101 58 Y CB 1.402 39.897 38.460 0.057 0.000 1.221 58 Y HN 0.682 nan 8.280 nan 0.000 0.460 59 Y N 3.004 123.427 120.300 0.206 0.000 2.420 59 Y HA 0.765 5.314 4.550 -0.002 0.000 0.334 59 Y C -1.623 174.387 175.900 0.183 0.000 1.094 59 Y CA -1.719 56.479 58.100 0.163 0.000 1.126 59 Y CB 0.986 39.513 38.460 0.111 0.000 1.217 59 Y HN 0.578 nan 8.280 nan 0.000 0.462 60 L N 5.607 126.383 121.223 -0.745 0.000 2.505 60 L HA 0.314 4.652 4.340 -0.002 0.000 0.266 60 L C -1.184 175.291 176.870 -0.657 0.000 0.954 60 L CA -0.890 53.668 54.840 -0.470 0.000 0.852 60 L CB 2.174 44.284 42.059 0.085 0.000 1.282 60 L HN 0.686 nan 8.230 nan 0.000 0.403 61 N N 2.129 120.573 118.700 -0.427 0.000 2.508 61 N HA 0.821 5.559 4.740 -0.002 0.000 0.285 61 N C -0.973 174.500 175.510 -0.060 0.000 1.144 61 N CA -0.010 52.937 53.050 -0.171 0.000 0.978 61 N CB 1.688 40.205 38.487 0.049 0.000 1.180 61 N HN 0.776 nan 8.380 nan 0.000 0.484 62 A N 1.759 124.561 122.820 -0.030 0.000 2.573 62 A HA 0.164 4.483 4.320 -0.002 0.000 0.312 62 A C -1.791 175.788 177.584 -0.009 0.000 1.041 62 A CA -0.788 51.223 52.037 -0.042 0.000 0.880 62 A CB 0.365 19.257 19.000 -0.180 0.000 1.249 62 A HN 0.641 nan 8.150 nan 0.000 0.385 63 D N 3.360 123.824 120.400 0.107 0.000 2.522 63 D HA 0.300 4.938 4.640 -0.002 0.000 0.218 63 D C 1.236 177.556 176.300 0.033 0.000 1.149 63 D CA -0.316 53.798 54.000 0.190 0.000 0.981 63 D CB -0.081 40.853 40.800 0.224 0.000 1.041 63 D HN 0.501 nan 8.370 nan 0.000 0.518 64 L N 1.708 122.883 121.223 -0.080 0.000 2.563 64 L HA -0.237 4.102 4.340 -0.002 0.000 0.230 64 L C 2.190 179.050 176.870 -0.017 0.000 1.162 64 L CA 1.075 55.863 54.840 -0.087 0.000 0.812 64 L CB -0.703 41.260 42.059 -0.159 0.000 0.935 64 L HN 0.318 nan 8.230 nan 0.000 0.451 65 S N -2.167 113.542 115.700 0.016 0.000 2.489 65 S HA -0.090 4.378 4.470 -0.002 0.000 0.228 65 S C 0.804 175.418 174.600 0.024 0.000 0.995 65 S CA 0.038 58.259 58.200 0.034 0.000 0.934 65 S CB -0.200 63.034 63.200 0.056 0.000 0.771 65 S HN 0.384 nan 8.310 nan 0.000 0.522 66 D N 1.333 121.738 120.400 0.009 0.000 2.313 66 D HA 0.608 5.247 4.640 -0.002 0.000 0.239 66 D C 1.107 177.360 176.300 -0.077 0.000 1.142 66 D CA 0.199 54.188 54.000 -0.018 0.000 0.847 66 D CB 1.453 42.253 40.800 -0.001 0.000 1.082 66 D HN 0.134 nan 8.370 nan 0.000 0.480 67 A N 4.287 127.013 122.820 -0.157 0.000 1.848 67 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 67 A C 1.875 179.291 177.584 -0.279 0.000 1.220 67 A CA 1.980 53.771 52.037 -0.410 0.000 0.645 67 A CB -0.834 17.880 19.000 -0.478 0.000 0.842 67 A HN 0.618 nan 8.150 nan 0.000 0.451 68 Q N -0.606 119.098 119.800 -0.160 0.000 2.135 68 Q HA -0.052 4.286 4.340 -0.002 0.000 0.204 68 Q C 2.076 178.053 176.000 -0.038 0.000 0.981 68 Q CA 2.170 57.923 55.803 -0.083 0.000 0.856 68 Q CB -0.687 28.023 28.738 -0.047 0.000 0.902 68 Q HN 0.617 nan 8.270 nan 0.000 0.425 69 A N -0.822 121.981 122.820 -0.027 0.000 1.908 69 A HA -0.223 4.095 4.320 -0.002 0.000 0.218 69 A C 2.323 179.935 177.584 0.047 0.000 1.181 69 A CA 2.234 54.278 52.037 0.012 0.000 0.627 69 A CB -1.373 17.633 19.000 0.010 0.000 0.818 69 A HN 0.524 nan 8.150 nan 0.000 0.445 70 T N -1.102 113.463 114.554 0.018 0.000 2.737 70 T HA -0.155 4.194 4.350 -0.002 0.000 0.265 70 T C 2.081 176.866 174.700 0.142 0.000 1.038 70 T CA 1.517 63.659 62.100 0.071 0.000 1.144 70 T CB -0.319 68.570 68.868 0.034 0.000 0.866 70 T HN 0.540 nan 8.240 nan 0.000 0.434 71 R N 0.656 121.188 120.500 0.054 0.000 2.091 71 R HA -0.083 4.256 4.340 -0.002 0.000 0.238 71 R C 2.255 178.573 176.300 0.031 0.000 1.136 71 R CA 1.826 57.948 56.100 0.037 0.000 0.959 71 R CB -0.498 29.799 30.300 -0.004 0.000 0.856 71 R HN 0.481 nan 8.270 nan 0.000 0.437 72 D N 0.494 120.914 120.400 0.034 0.000 2.104 72 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 72 D C 1.583 177.896 176.300 0.022 0.000 0.994 72 D CA 0.981 54.992 54.000 0.017 0.000 0.830 72 D CB -0.466 40.348 40.800 0.023 0.000 0.959 72 D HN 0.098 nan 8.370 nan 0.000 0.452 73 F N 1.878 121.800 119.950 -0.048 0.000 2.063 73 F HA -0.279 4.247 4.527 -0.002 0.000 0.298 73 F C 2.032 177.799 175.800 -0.055 0.000 1.109 73 F CA 1.305 59.272 58.000 -0.055 0.000 1.212 73 F CB -0.323 38.644 39.000 -0.055 0.000 0.973 73 F HN -0.138 nan 8.300 nan 0.000 0.480 74 I N 1.107 121.507 120.570 -0.282 0.000 2.151 74 I HA -0.349 3.820 4.170 -0.002 0.000 0.243 74 I C 2.774 178.689 176.117 -0.336 0.000 1.080 74 I CA 1.725 62.802 61.300 -0.371 0.000 1.339 74 I CB -2.189 35.753 38.000 -0.097 0.000 1.039 74 I HN 0.366 nan 8.210 nan 0.000 0.409 75 A N 0.329 123.023 122.820 -0.209 0.000 1.898 75 A HA -0.237 4.081 4.320 -0.002 0.000 0.216 75 A C 2.418 179.883 177.584 -0.199 0.000 1.181 75 A CA 1.803 53.740 52.037 -0.166 0.000 0.620 75 A CB -0.561 18.377 19.000 -0.104 0.000 0.819 75 A HN 0.372 nan 8.150 nan 0.000 0.442 76 K N -0.148 120.126 120.400 -0.211 0.000 2.152 76 K HA -0.079 4.239 4.320 -0.002 0.000 0.206 76 K C 1.869 178.305 176.600 -0.273 0.000 1.048 76 K CA 1.353 57.522 56.287 -0.196 0.000 0.933 76 K CB -0.291 32.128 32.500 -0.135 0.000 0.721 76 K HN 0.378 nan 8.250 nan 0.000 0.447 77 A N 0.131 122.695 122.820 -0.427 0.000 2.067 77 A HA 0.106 4.424 4.320 -0.002 0.000 0.217 77 A C 2.151 179.555 177.584 -0.300 0.000 1.156 77 A CA 1.232 53.009 52.037 -0.434 0.000 0.683 77 A CB -0.424 18.133 19.000 -0.738 0.000 0.808 77 A HN 0.416 nan 8.150 nan 0.000 0.455 78 A N -0.314 122.351 122.820 -0.258 0.000 1.970 78 A HA -0.053 4.265 4.320 -0.002 0.000 0.216 78 A C 1.934 179.416 177.584 -0.170 0.000 1.170 78 A CA 1.448 53.377 52.037 -0.180 0.000 0.645 78 A CB -0.333 18.581 19.000 -0.144 0.000 0.816 78 A HN 0.602 nan 8.150 nan 0.000 0.447 79 E N -0.130 119.959 120.200 -0.184 0.000 2.285 79 E HA 0.015 4.363 4.350 -0.002 0.000 0.194 79 E C 1.978 178.435 176.600 -0.239 0.000 0.997 79 E CA 0.688 56.987 56.400 -0.169 0.000 0.845 79 E CB -0.140 29.477 29.700 -0.139 0.000 0.782 79 E HN 0.541 nan 8.360 nan 0.000 0.491 80 A N 0.931 123.544 122.820 -0.344 0.000 1.855 80 A HA -0.099 4.219 4.320 -0.002 0.000 0.215 80 A C 2.104 179.250 177.584 -0.729 0.000 1.191 80 A CA 0.935 52.581 52.037 -0.651 0.000 0.613 80 A CB -0.522 18.033 19.000 -0.741 0.000 0.829 80 A HN 0.276 nan 8.150 nan 0.000 0.442 81 L N -1.590 119.393 121.223 -0.400 0.000 2.131 81 L HA 0.155 4.494 4.340 -0.002 0.000 0.206 81 L C 1.650 178.469 176.870 -0.085 0.000 1.087 81 L CA 0.759 55.517 54.840 -0.136 0.000 0.767 81 L CB -0.457 41.581 42.059 -0.035 0.000 0.917 81 L HN 0.630 nan 8.230 nan 0.000 0.441 82 G N -0.130 108.601 108.800 -0.114 0.000 2.207 82 G HA2 0.090 4.049 3.960 -0.002 0.000 0.216 82 G HA3 0.090 4.049 3.960 -0.002 0.000 0.216 82 G C 0.255 175.123 174.900 -0.054 0.000 1.053 82 G CA -0.091 44.964 45.100 -0.075 0.000 0.764 82 G HN 0.803 nan 8.290 nan 0.000 0.495 83 G N -1.400 107.364 108.800 -0.061 0.000 2.356 83 G HA2 0.563 4.521 3.960 -0.002 0.000 0.288 83 G HA3 0.563 4.521 3.960 -0.002 0.000 0.288 83 G C -1.420 173.458 174.900 -0.037 0.000 1.302 83 G CA -0.163 44.913 45.100 -0.040 0.000 0.887 83 G HN 1.443 nan 8.290 nan 0.000 0.521 84 L N 0.560 121.778 121.223 -0.008 0.000 2.929 84 L HA 0.339 4.677 4.340 -0.002 0.000 0.246 84 L C -0.569 176.339 176.870 0.063 0.000 0.960 84 L CA -0.439 54.404 54.840 0.005 0.000 1.056 84 L CB 1.216 43.255 42.059 -0.033 0.000 1.437 84 L HN 0.717 nan 8.230 nan 0.000 0.514 85 D N 3.350 123.818 120.400 0.113 0.000 2.323 85 D HA 0.271 4.909 4.640 -0.002 0.000 0.218 85 D C 0.162 176.619 176.300 0.261 0.000 0.973 85 D CA 0.539 54.700 54.000 0.269 0.000 0.890 85 D CB 0.733 41.712 40.800 0.297 0.000 1.011 85 D HN 0.274 nan 8.370 nan 0.000 0.499 86 I N 1.447 122.116 120.570 0.166 0.000 2.406 86 I HA 0.331 4.500 4.170 -0.002 0.000 0.290 86 I C -1.368 174.780 176.117 0.052 0.000 0.999 86 I CA -1.080 60.282 61.300 0.104 0.000 1.124 86 I CB 2.187 40.252 38.000 0.109 0.000 1.289 86 I HN -0.080 nan 8.210 nan 0.000 0.441 87 L N 8.458 129.695 121.223 0.023 0.000 2.376 87 L HA 0.561 4.900 4.340 -0.002 0.000 0.275 87 L C -1.088 175.792 176.870 0.016 0.000 0.987 87 L CA -0.425 54.429 54.840 0.023 0.000 0.828 87 L CB 1.742 43.806 42.059 0.009 0.000 1.249 87 L HN 0.302 nan 8.230 nan 0.000 0.409 88 V N 5.038 124.970 119.914 0.031 0.000 2.275 88 V HA 0.368 4.486 4.120 -0.002 0.000 0.272 88 V C 0.069 176.172 176.094 0.015 0.000 1.028 88 V CA -0.539 61.770 62.300 0.015 0.000 0.810 88 V CB 0.673 32.506 31.823 0.016 0.000 1.043 88 V HN 0.788 nan 8.190 nan 0.000 0.453 89 N N 3.767 122.467 118.700 0.000 0.000 2.508 89 N HA 0.094 4.832 4.740 -0.002 0.000 0.253 89 N C 0.716 176.210 175.510 -0.028 0.000 1.145 89 N CA -0.109 52.935 53.050 -0.009 0.000 0.973 89 N CB 0.237 38.716 38.487 -0.012 0.000 1.305 89 N HN 0.723 nan 8.380 nan 0.000 0.506 90 N N 1.600 120.281 118.700 -0.031 0.000 2.184 90 N HA 0.087 4.825 4.740 -0.002 0.000 0.206 90 N C -0.246 175.235 175.510 -0.048 0.000 1.151 90 N CA -0.352 52.678 53.050 -0.035 0.000 0.878 90 N CB 0.522 38.997 38.487 -0.020 0.000 1.014 90 N HN 0.403 nan 8.380 nan 0.000 0.512 91 A N -0.002 122.775 122.820 -0.072 0.000 2.440 91 A HA 0.630 4.949 4.320 -0.002 0.000 0.251 91 A C 0.583 178.127 177.584 -0.066 0.000 1.089 91 A CA 0.459 52.441 52.037 -0.093 0.000 0.779 91 A CB -0.030 18.879 19.000 -0.151 0.000 1.022 91 A HN 0.377 nan 8.150 nan 0.000 0.492 92 G N 0.360 109.137 108.800 -0.038 0.000 2.489 92 G HA2 0.582 4.540 3.960 -0.002 0.000 0.291 92 G HA3 0.582 4.540 3.960 -0.002 0.000 0.291 92 G C -0.863 174.079 174.900 0.069 0.000 1.487 92 G CA -0.029 45.069 45.100 -0.003 0.000 0.795 92 G HN 1.565 nan 8.290 nan 0.000 0.513 93 I N -3.642 117.002 120.570 0.124 0.000 3.467 93 I HA 0.859 5.027 4.170 -0.002 0.000 0.314 93 I C -1.226 175.077 176.117 0.311 0.000 1.177 93 I CA -1.177 60.234 61.300 0.184 0.000 0.943 93 I CB 2.359 40.443 38.000 0.140 0.000 1.338 93 I HN 0.476 nan 8.210 nan 0.000 0.482 94 Q N 0.416 120.373 119.800 0.261 0.000 2.495 94 Q HA 0.535 4.873 4.340 -0.002 0.000 0.287 94 Q C -1.857 174.300 176.000 0.262 0.000 1.078 94 Q CA -0.722 55.244 55.803 0.271 0.000 0.793 94 Q CB 2.785 31.596 28.738 0.123 0.000 1.459 94 Q HN 0.871 nan 8.270 nan 0.000 0.422 95 H N -0.914 118.253 119.070 0.161 0.000 3.155 95 H HA 0.373 4.928 4.556 -0.002 0.000 0.328 95 H C -1.602 173.810 175.328 0.140 0.000 1.059 95 H CA 0.017 56.107 56.048 0.070 0.000 1.378 95 H CB 1.192 30.910 29.762 -0.073 0.000 1.998 95 H HN 0.412 nan 8.280 nan 0.000 0.480 96 T N 3.576 117.917 114.554 -0.355 0.000 2.794 96 T HA 0.854 5.203 4.350 -0.002 0.000 0.280 96 T C -0.889 173.733 174.700 -0.131 0.000 0.987 96 T CA 0.220 62.270 62.100 -0.083 0.000 0.993 96 T CB 1.030 69.867 68.868 -0.052 0.000 0.939 96 T HN 0.839 nan 8.240 nan 0.000 0.449 97 A N 4.700 127.633 122.820 0.189 0.000 2.592 97 A HA 0.597 4.915 4.320 -0.002 0.000 0.300 97 A C -3.322 174.482 177.584 0.367 0.000 0.994 97 A CA -1.360 50.805 52.037 0.214 0.000 0.707 97 A CB 0.395 19.489 19.000 0.156 0.000 1.273 97 A HN 0.519 nan 8.150 nan 0.000 0.413 98 P HA 0.336 nan 4.420 nan 0.000 0.271 98 P C 1.183 178.618 177.300 0.226 0.000 1.216 98 P CA -0.310 62.899 63.100 0.183 0.000 0.776 98 P CB 0.392 32.159 31.700 0.113 0.000 0.881 99 I N 2.164 122.817 120.570 0.138 0.000 2.121 99 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 99 I C 2.024 178.205 176.117 0.107 0.000 1.047 99 I CA 1.813 63.165 61.300 0.086 0.000 1.308 99 I CB -0.673 37.327 38.000 -0.001 0.000 1.015 99 I HN 0.531 nan 8.210 nan 0.000 0.410 100 E N 1.417 121.664 120.200 0.078 0.000 2.516 100 E HA -0.163 4.185 4.350 -0.002 0.000 0.199 100 E C 0.733 177.387 176.600 0.089 0.000 1.069 100 E CA 0.904 57.340 56.400 0.060 0.000 0.876 100 E CB -0.216 29.505 29.700 0.034 0.000 0.843 100 E HN 0.644 nan 8.360 nan 0.000 0.530 101 E N -0.401 119.887 120.200 0.147 0.000 2.759 101 E HA 0.178 4.527 4.350 -0.002 0.000 0.220 101 E C -1.036 175.680 176.600 0.194 0.000 0.974 101 E CA -0.428 56.055 56.400 0.139 0.000 1.148 101 E CB 0.306 30.072 29.700 0.110 0.000 1.059 101 E HN 0.035 nan 8.360 nan 0.000 0.493 102 F N 2.729 122.736 119.950 0.096 0.000 2.444 102 F HA 0.241 4.766 4.527 -0.003 0.000 0.360 102 F C -2.058 173.792 175.800 0.082 0.000 1.106 102 F CA -2.486 55.596 58.000 0.137 0.000 1.170 102 F CB 0.594 39.701 39.000 0.179 0.000 1.113 102 F HN -0.134 nan 8.300 nan 0.000 0.521 103 P HA -0.083 nan 4.420 nan 0.000 0.262 103 P C 0.863 178.236 177.300 0.123 0.000 1.182 103 P CA 0.108 63.197 63.100 -0.017 0.000 0.761 103 P CB 0.647 32.243 31.700 -0.174 0.000 0.795 104 V N 1.340 121.329 119.914 0.125 0.000 2.594 104 V HA -0.271 3.848 4.120 -0.002 0.000 0.253 104 V C 1.378 177.596 176.094 0.206 0.000 1.069 104 V CA 2.238 64.644 62.300 0.176 0.000 1.082 104 V CB -1.509 30.364 31.823 0.083 0.000 0.680 104 V HN 0.526 nan 8.190 nan 0.000 0.469 105 D N -0.241 120.223 120.400 0.107 0.000 2.224 105 D HA -0.146 4.493 4.640 -0.002 0.000 0.205 105 D C 1.952 178.296 176.300 0.073 0.000 0.965 105 D CA 0.854 54.902 54.000 0.080 0.000 0.852 105 D CB -0.290 40.526 40.800 0.026 0.000 0.947 105 D HN 0.314 nan 8.370 nan 0.000 0.494 106 K N 0.126 120.544 120.400 0.030 0.000 2.116 106 K HA -0.076 4.242 4.320 -0.002 0.000 0.203 106 K C 1.827 178.567 176.600 0.233 0.000 1.052 106 K CA 0.554 56.822 56.287 -0.032 0.000 0.952 106 K CB -0.804 31.405 32.500 -0.486 0.000 0.729 106 K HN 0.457 nan 8.250 nan 0.000 0.446 107 W N 3.168 124.620 121.300 0.254 0.000 2.335 107 W HA -0.211 4.447 4.660 -0.003 0.000 0.311 107 W C 1.203 177.803 176.519 0.135 0.000 1.213 107 W CA 1.452 58.958 57.345 0.269 0.000 1.274 107 W CB -0.282 29.296 29.460 0.195 0.000 1.148 107 W HN 0.100 nan 8.180 nan 0.000 0.498 108 N N 1.080 119.924 118.700 0.241 0.000 2.062 108 N HA -0.165 4.574 4.740 -0.002 0.000 0.191 108 N C 2.038 177.550 175.510 0.004 0.000 1.042 108 N CA 2.336 55.452 53.050 0.110 0.000 0.845 108 N CB -1.243 37.348 38.487 0.174 0.000 1.024 108 N HN 0.158 nan 8.380 nan 0.000 0.424 109 A N 1.678 124.521 122.820 0.039 0.000 1.958 109 A HA -0.156 4.163 4.320 -0.002 0.000 0.221 109 A C 2.344 179.927 177.584 -0.001 0.000 1.178 109 A CA 1.232 53.285 52.037 0.027 0.000 0.642 109 A CB -0.751 18.270 19.000 0.036 0.000 0.816 109 A HN 0.251 nan 8.150 nan 0.000 0.453 110 I N -0.430 120.124 120.570 -0.027 0.000 2.233 110 I HA -0.170 3.998 4.170 -0.002 0.000 0.243 110 I C 2.099 178.119 176.117 -0.163 0.000 1.093 110 I CA 0.766 62.031 61.300 -0.059 0.000 1.380 110 I CB -0.286 37.705 38.000 -0.015 0.000 1.067 110 I HN 0.222 nan 8.210 nan 0.000 0.413 111 I N 1.287 121.677 120.570 -0.300 0.000 2.423 111 I HA -0.248 3.920 4.170 -0.002 0.000 0.254 111 I C 2.798 178.836 176.117 -0.132 0.000 1.151 111 I CA 1.437 62.555 61.300 -0.302 0.000 1.421 111 I CB -1.469 36.273 38.000 -0.429 0.000 1.079 111 I HN 0.179 nan 8.210 nan 0.000 0.431 112 A N 0.532 123.310 122.820 -0.070 0.000 1.873 112 A HA -0.172 4.146 4.320 -0.002 0.000 0.215 112 A C 2.313 179.908 177.584 0.019 0.000 1.186 112 A CA 1.384 53.425 52.037 0.008 0.000 0.616 112 A CB -0.688 18.328 19.000 0.027 0.000 0.823 112 A HN 0.346 nan 8.150 nan 0.000 0.442 113 L N -0.068 121.149 121.223 -0.011 0.000 2.062 113 L HA 0.017 4.355 4.340 -0.002 0.000 0.202 113 L C 1.824 178.667 176.870 -0.045 0.000 1.079 113 L CA 2.160 56.990 54.840 -0.016 0.000 0.755 113 L CB -0.750 41.300 42.059 -0.015 0.000 0.913 113 L HN 0.335 nan 8.230 nan 0.000 0.445 114 N N -0.753 117.899 118.700 -0.080 0.000 2.205 114 N HA -0.172 4.567 4.740 -0.002 0.000 0.186 114 N C 1.343 176.777 175.510 -0.127 0.000 1.015 114 N CA 1.797 54.768 53.050 -0.132 0.000 0.862 114 N CB -0.148 38.213 38.487 -0.209 0.000 0.986 114 N HN 0.359 nan 8.380 nan 0.000 0.429 115 L N -1.166 119.994 121.223 -0.105 0.000 2.614 115 L HA 0.316 4.655 4.340 -0.002 0.000 0.185 115 L C 1.694 178.552 176.870 -0.021 0.000 1.098 115 L CA 1.024 55.814 54.840 -0.083 0.000 0.852 115 L CB -0.765 41.221 42.059 -0.120 0.000 1.213 115 L HN -0.126 nan 8.230 nan 0.000 0.491 116 S N 0.672 116.375 115.700 0.005 0.000 2.399 116 S HA -0.077 4.391 4.470 -0.002 0.000 0.231 116 S C 2.026 176.739 174.600 0.188 0.000 1.022 116 S CA 1.123 59.374 58.200 0.085 0.000 0.983 116 S CB -0.574 62.712 63.200 0.143 0.000 0.803 116 S HN 0.622 nan 8.310 nan 0.000 0.480 117 A N 1.207 124.113 122.820 0.143 0.000 1.933 117 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 117 A C 2.289 179.922 177.584 0.081 0.000 1.175 117 A CA 1.388 53.506 52.037 0.135 0.000 0.628 117 A CB -0.785 18.241 19.000 0.044 0.000 0.814 117 A HN 0.365 nan 8.150 nan 0.000 0.444 118 V N -1.023 118.918 119.914 0.044 0.000 2.343 118 V HA -0.236 3.882 4.120 -0.002 0.000 0.247 118 V C 2.262 178.373 176.094 0.028 0.000 1.051 118 V CA 2.032 64.344 62.300 0.020 0.000 1.036 118 V CB -1.107 30.716 31.823 0.000 0.000 0.654 118 V HN 0.637 nan 8.190 nan 0.000 0.451 119 F N 1.054 120.936 119.950 -0.113 0.000 2.075 119 F HA -0.196 4.330 4.527 -0.003 0.000 0.297 119 F C 2.625 178.319 175.800 -0.176 0.000 1.113 119 F CA 2.057 59.946 58.000 -0.185 0.000 1.218 119 F CB -0.658 38.159 39.000 -0.305 0.000 0.984 119 F HN 0.214 nan 8.300 nan 0.000 0.472 120 H N -0.363 118.560 119.070 -0.245 0.000 2.421 120 H HA -0.012 4.542 4.556 -0.002 0.000 0.298 120 H C 2.474 177.678 175.328 -0.207 0.000 1.087 120 H CA 1.229 57.092 56.048 -0.308 0.000 1.330 120 H CB -1.053 28.676 29.762 -0.054 0.000 1.388 120 H HN 0.479 nan 8.280 nan 0.000 0.526 121 G N -0.200 108.599 108.800 -0.003 0.000 2.403 121 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 121 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 121 G C 1.837 176.704 174.900 -0.055 0.000 1.154 121 G CA 1.029 46.138 45.100 0.016 0.000 0.784 121 G HN 0.318 nan 8.290 nan 0.000 0.538 122 T N 1.716 116.203 114.554 -0.111 0.000 2.674 122 T HA 0.010 4.359 4.350 -0.002 0.000 0.265 122 T C 2.845 177.448 174.700 -0.162 0.000 1.039 122 T CA 1.548 63.576 62.100 -0.119 0.000 1.150 122 T CB -0.420 68.383 68.868 -0.108 0.000 0.864 122 T HN 0.334 nan 8.240 nan 0.000 0.427 123 A N 1.275 123.920 122.820 -0.292 0.000 1.978 123 A HA 0.079 4.397 4.320 -0.002 0.000 0.220 123 A C 2.552 180.040 177.584 -0.161 0.000 1.170 123 A CA 1.970 53.840 52.037 -0.280 0.000 0.636 123 A CB -0.961 17.735 19.000 -0.507 0.000 0.810 123 A HN 0.522 nan 8.150 nan 0.000 0.448 124 A N -0.444 122.297 122.820 -0.133 0.000 1.872 124 A HA 0.295 4.613 4.320 -0.002 0.000 0.214 124 A C 2.458 179.999 177.584 -0.072 0.000 1.187 124 A CA 1.726 53.715 52.037 -0.081 0.000 0.614 124 A CB -0.887 18.082 19.000 -0.052 0.000 0.826 124 A HN 1.018 nan 8.150 nan 0.000 0.442 125 A N -0.472 122.306 122.820 -0.070 0.000 2.014 125 A HA 0.123 4.442 4.320 -0.002 0.000 0.218 125 A C 2.101 179.653 177.584 -0.055 0.000 1.163 125 A CA 1.043 53.044 52.037 -0.059 0.000 0.652 125 A CB -0.511 18.460 19.000 -0.047 0.000 0.808 125 A HN 0.446 nan 8.150 nan 0.000 0.449 126 L N -0.412 120.773 121.223 -0.064 0.000 2.012 126 L HA -0.151 4.187 4.340 -0.002 0.000 0.210 126 L C -0.441 176.403 176.870 -0.043 0.000 1.073 126 L CA 1.735 56.541 54.840 -0.057 0.000 0.748 126 L CB -1.335 40.686 42.059 -0.064 0.000 0.891 126 L HN 0.236 nan 8.230 nan 0.000 0.431 127 P HA -0.196 nan 4.420 nan 0.000 0.216 127 P C 1.743 179.028 177.300 -0.025 0.000 1.153 127 P CA 1.558 64.638 63.100 -0.032 0.000 0.858 127 P CB 0.022 31.701 31.700 -0.034 0.000 0.789 128 I N -1.897 118.656 120.570 -0.028 0.000 2.179 128 I HA -0.246 3.922 4.170 -0.002 0.000 0.242 128 I C 2.351 178.468 176.117 0.000 0.000 1.088 128 I CA 1.692 62.980 61.300 -0.019 0.000 1.357 128 I CB -0.612 37.371 38.000 -0.029 0.000 1.051 128 I HN -0.079 nan 8.210 nan 0.000 0.409 129 M N -0.264 119.337 119.600 0.001 0.000 2.132 129 M HA -0.203 4.276 4.480 -0.002 0.000 0.263 129 M C 2.297 178.607 176.300 0.016 0.000 1.065 129 M CA 1.654 56.968 55.300 0.023 0.000 1.122 129 M CB -0.548 32.050 32.600 -0.004 0.000 1.365 129 M HN 0.179 nan 8.290 nan 0.000 0.411 130 Q N 0.417 120.212 119.800 -0.008 0.000 2.234 130 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 130 Q C 2.043 178.046 176.000 0.004 0.000 0.980 130 Q CA 1.392 57.190 55.803 -0.009 0.000 0.869 130 Q CB -0.091 28.636 28.738 -0.018 0.000 0.912 130 Q HN 0.433 nan 8.270 nan 0.000 0.436 131 K N 0.245 120.649 120.400 0.007 0.000 2.166 131 K HA -0.076 4.243 4.320 -0.002 0.000 0.201 131 K C 1.797 178.411 176.600 0.023 0.000 1.052 131 K CA 0.615 56.907 56.287 0.009 0.000 0.969 131 K CB 0.270 32.770 32.500 0.000 0.000 0.761 131 K HN 0.170 nan 8.250 nan 0.000 0.459 132 Q N -0.712 119.111 119.800 0.039 0.000 2.291 132 Q HA -0.027 4.312 4.340 -0.002 0.000 0.205 132 Q C 0.985 177.039 176.000 0.090 0.000 0.970 132 Q CA 0.987 56.826 55.803 0.061 0.000 0.876 132 Q CB 0.241 29.032 28.738 0.088 0.000 0.935 132 Q HN 0.622 nan 8.270 nan 0.000 0.455 133 G N -0.023 108.829 108.800 0.087 0.000 2.179 133 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.260 133 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.260 133 G C -0.560 174.449 174.900 0.181 0.000 0.977 133 G CA 0.360 45.518 45.100 0.096 0.000 0.641 133 G HN 0.376 nan 8.290 nan 0.000 0.533 134 W N -0.236 121.047 121.300 -0.028 0.000 3.127 134 W HA 0.580 5.239 4.660 -0.003 0.000 0.330 134 W C 0.069 176.567 176.519 -0.035 0.000 1.187 134 W CA 0.319 57.646 57.345 -0.031 0.000 1.198 134 W CB 1.786 31.228 29.460 -0.030 0.000 1.408 134 W HN 0.827 nan 8.180 nan 0.000 0.529 135 G N 3.416 111.983 108.800 -0.388 0.000 2.579 135 G HA2 0.624 4.582 3.960 -0.002 0.000 0.292 135 G HA3 0.624 4.582 3.960 -0.002 0.000 0.292 135 G C -2.182 172.317 174.900 -0.669 0.000 1.484 135 G CA -1.070 43.842 45.100 -0.314 0.000 0.813 135 G HN 0.271 nan 8.290 nan 0.000 0.515 136 R N 0.467 120.744 120.500 -0.371 0.000 2.512 136 R HA 0.390 4.729 4.340 -0.002 0.000 0.291 136 R C -1.203 175.009 176.300 -0.146 0.000 1.097 136 R CA -0.593 55.315 56.100 -0.319 0.000 0.940 136 R CB 1.688 31.814 30.300 -0.290 0.000 1.198 136 R HN 0.526 nan 8.270 nan 0.000 0.429 137 I N 5.125 125.614 120.570 -0.136 0.000 2.355 137 I HA 0.449 4.617 4.170 -0.002 0.000 0.288 137 I C 0.171 176.243 176.117 -0.075 0.000 0.999 137 I CA -0.572 60.678 61.300 -0.084 0.000 1.163 137 I CB 1.469 39.421 38.000 -0.080 0.000 1.316 137 I HN 0.372 nan 8.210 nan 0.000 0.454 138 I N 5.989 126.529 120.570 -0.051 0.000 2.405 138 I HA 0.317 4.486 4.170 -0.002 0.000 0.280 138 I C -0.434 175.661 176.117 -0.036 0.000 1.027 138 I CA -0.433 60.841 61.300 -0.044 0.000 1.161 138 I CB 0.699 38.681 38.000 -0.031 0.000 1.300 138 I HN 0.566 nan 8.210 nan 0.000 0.463 139 N N 6.377 125.051 118.700 -0.044 0.000 2.479 139 N HA 0.396 5.134 4.740 -0.002 0.000 0.285 139 N C -0.518 174.961 175.510 -0.052 0.000 1.075 139 N CA -0.686 52.337 53.050 -0.046 0.000 0.967 139 N CB 1.756 40.212 38.487 -0.052 0.000 1.137 139 N HN 0.416 nan 8.380 nan 0.000 0.472 140 I N 2.709 123.247 120.570 -0.053 0.000 2.317 140 I HA 0.177 4.346 4.170 -0.002 0.000 0.286 140 I C 1.121 177.188 176.117 -0.082 0.000 1.119 140 I CA -0.071 61.196 61.300 -0.056 0.000 1.228 140 I CB -0.714 37.263 38.000 -0.038 0.000 1.476 140 I HN 0.632 nan 8.210 nan 0.000 0.514 141 A N 4.642 127.402 122.820 -0.100 0.000 2.961 141 A HA 0.407 4.725 4.320 -0.002 0.000 0.170 141 A C 0.923 178.426 177.584 -0.135 0.000 1.374 141 A CA 1.035 52.992 52.037 -0.134 0.000 0.794 141 A CB 0.044 18.960 19.000 -0.141 0.000 1.008 141 A HN 0.617 nan 8.150 nan 0.000 0.519 142 S N -5.847 109.757 115.700 -0.160 0.000 2.631 142 S HA 0.397 4.865 4.470 -0.002 0.000 0.267 142 S C 0.345 174.751 174.600 -0.322 0.000 1.096 142 S CA 0.727 58.804 58.200 -0.205 0.000 0.911 142 S CB -0.188 62.956 63.200 -0.094 0.000 1.175 142 S HN 1.746 nan 8.310 nan 0.000 0.478 143 A N 0.117 122.591 122.820 -0.578 0.000 2.123 143 A HA 0.223 4.541 4.320 -0.002 0.000 0.214 143 A C 1.021 178.301 177.584 -0.507 0.000 1.152 143 A CA 1.049 52.632 52.037 -0.756 0.000 0.728 143 A CB -0.860 17.203 19.000 -1.560 0.000 0.814 143 A HN 0.779 nan 8.150 nan 0.000 0.464 144 H N -1.091 117.800 119.070 -0.298 0.000 2.645 144 H HA 0.232 4.786 4.556 -0.003 0.000 0.300 144 H C 1.561 176.868 175.328 -0.035 0.000 1.065 144 H CA 0.024 56.038 56.048 -0.056 0.000 1.173 144 H CB 0.272 30.120 29.762 0.144 0.000 1.383 144 H HN 0.485 nan 8.280 nan 0.000 0.566 145 G N -0.636 108.068 108.800 -0.160 0.000 3.079 145 G HA2 0.095 4.054 3.960 -0.002 0.000 0.233 145 G HA3 0.095 4.054 3.960 -0.002 0.000 0.233 145 G C 0.919 175.351 174.900 -0.779 0.000 1.062 145 G CA -0.113 44.752 45.100 -0.391 0.000 0.809 145 G HN 0.241 nan 8.290 nan 0.000 0.535 146 L N -0.065 120.867 121.223 -0.486 0.000 2.600 146 L HA 0.333 4.672 4.340 -0.002 0.000 0.213 146 L C 0.798 177.633 176.870 -0.059 0.000 1.045 146 L CA 0.174 54.820 54.840 -0.324 0.000 0.863 146 L CB 0.490 42.436 42.059 -0.188 0.000 1.189 146 L HN 0.107 nan 8.230 nan 0.000 0.484 147 V N -3.061 116.897 119.914 0.073 0.000 3.158 147 V HA 0.961 5.079 4.120 -0.002 0.000 0.311 147 V C -0.652 175.653 176.094 0.351 0.000 1.181 147 V CA -0.610 61.830 62.300 0.234 0.000 1.054 147 V CB 1.660 33.606 31.823 0.207 0.000 1.085 147 V HN 0.011 nan 8.190 nan 0.000 0.446 148 A N 0.421 123.409 122.820 0.279 0.000 2.387 148 A HA 1.004 5.323 4.320 -0.002 0.000 0.298 148 A C -0.266 177.431 177.584 0.187 0.000 1.165 148 A CA -0.570 51.581 52.037 0.191 0.000 0.814 148 A CB 1.772 20.812 19.000 0.066 0.000 1.357 148 A HN 1.290 nan 8.150 nan 0.000 0.443 149 S N -1.150 114.572 115.700 0.036 0.000 2.579 149 S HA 0.568 5.036 4.470 -0.002 0.000 0.272 149 S C -0.380 174.233 174.600 0.021 0.000 1.141 149 S CA -0.200 58.051 58.200 0.084 0.000 0.843 149 S CB 1.541 64.852 63.200 0.185 0.000 1.122 149 S HN 1.705 nan 8.310 nan 0.000 0.468 150 V N 1.378 121.328 119.914 0.060 0.000 2.999 150 V HA 0.354 4.473 4.120 -0.002 0.000 0.307 150 V C 0.303 176.436 176.094 0.065 0.000 1.084 150 V CA -0.476 61.856 62.300 0.054 0.000 1.155 150 V CB -0.304 31.556 31.823 0.061 0.000 0.975 150 V HN 0.968 nan 8.190 nan 0.000 0.490 151 N N 2.180 120.928 118.700 0.079 0.000 2.727 151 N HA -0.192 4.547 4.740 -0.002 0.000 0.249 151 N C 0.170 175.785 175.510 0.175 0.000 1.048 151 N CA 1.413 54.547 53.050 0.140 0.000 0.714 151 N CB -0.977 37.588 38.487 0.130 0.000 0.959 151 N HN 0.964 nan 8.380 nan 0.000 0.544 152 K N -1.030 119.422 120.400 0.087 0.000 2.788 152 K HA 0.099 4.417 4.320 -0.002 0.000 0.190 152 K C 1.292 177.882 176.600 -0.016 0.000 1.143 152 K CA 0.500 56.828 56.287 0.068 0.000 1.099 152 K CB 0.548 33.003 32.500 -0.075 0.000 0.767 152 K HN 0.256 nan 8.250 nan 0.000 0.466 153 S N 1.098 116.727 115.700 -0.118 0.000 2.427 153 S HA -0.337 4.132 4.470 -0.002 0.000 0.231 153 S C 2.196 176.721 174.600 -0.126 0.000 1.045 153 S CA 1.610 59.727 58.200 -0.138 0.000 1.154 153 S CB -0.635 62.448 63.200 -0.195 0.000 1.093 153 S HN 0.338 nan 8.310 nan 0.000 0.422 154 A N 1.512 124.123 122.820 -0.349 0.000 1.873 154 A HA -0.242 4.076 4.320 -0.002 0.000 0.219 154 A C 2.130 179.611 177.584 -0.172 0.000 1.269 154 A CA 2.452 54.271 52.037 -0.363 0.000 0.671 154 A CB -1.826 17.081 19.000 -0.155 0.000 0.842 154 A HN 0.814 nan 8.150 nan 0.000 0.460 155 Y N 0.290 120.535 120.300 -0.091 0.000 2.081 155 Y HA -0.217 4.332 4.550 -0.002 0.000 0.280 155 Y C 2.566 178.440 175.900 -0.044 0.000 1.163 155 Y CA 2.097 60.176 58.100 -0.035 0.000 1.135 155 Y CB -0.645 37.847 38.460 0.055 0.000 0.970 155 Y HN 0.067 nan 8.280 nan 0.000 0.498 156 V N 0.331 120.376 119.914 0.219 0.000 2.324 156 V HA -0.412 3.706 4.120 -0.002 0.000 0.250 156 V C 2.629 178.780 176.094 0.096 0.000 1.060 156 V CA 2.023 64.416 62.300 0.156 0.000 1.042 156 V CB -1.588 30.245 31.823 0.017 0.000 0.650 156 V HN 0.609 nan 8.190 nan 0.000 0.450 157 A N -0.351 122.454 122.820 -0.025 0.000 1.877 157 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 157 A C 2.435 179.977 177.584 -0.069 0.000 1.186 157 A CA 2.164 54.170 52.037 -0.052 0.000 0.620 157 A CB -0.847 18.122 19.000 -0.052 0.000 0.822 157 A HN 0.596 nan 8.150 nan 0.000 0.443 158 A N -0.231 122.483 122.820 -0.176 0.000 1.883 158 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 158 A C 2.122 179.608 177.584 -0.164 0.000 1.186 158 A CA 1.901 53.814 52.037 -0.206 0.000 0.624 158 A CB -0.395 18.433 19.000 -0.288 0.000 0.822 158 A HN 0.366 nan 8.150 nan 0.000 0.444 159 K N -0.599 119.687 120.400 -0.190 0.000 2.002 159 K HA -0.180 4.138 4.320 -0.002 0.000 0.209 159 K C 1.846 178.398 176.600 -0.081 0.000 1.048 159 K CA 2.002 58.189 56.287 -0.166 0.000 0.930 159 K CB -0.900 31.505 32.500 -0.159 0.000 0.714 159 K HN 0.685 nan 8.250 nan 0.000 0.438 160 H N -0.095 118.923 119.070 -0.087 0.000 2.426 160 H HA -0.112 4.442 4.556 -0.003 0.000 0.298 160 H C 2.053 177.342 175.328 -0.065 0.000 1.107 160 H CA 1.830 57.843 56.048 -0.058 0.000 1.298 160 H CB -0.468 29.274 29.762 -0.035 0.000 1.377 160 H HN 0.421 nan 8.280 nan 0.000 0.519 161 G N -0.467 108.352 108.800 0.031 0.000 2.434 161 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.214 161 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.214 161 G C 1.871 176.743 174.900 -0.047 0.000 1.202 161 G CA 1.094 46.182 45.100 -0.020 0.000 0.788 161 G HN 0.318 nan 8.290 nan 0.000 0.539 162 V N 0.747 120.618 119.914 -0.072 0.000 2.370 162 V HA -0.226 3.893 4.120 -0.002 0.000 0.252 162 V C 3.059 179.110 176.094 -0.072 0.000 1.068 162 V CA 1.711 63.966 62.300 -0.075 0.000 1.061 162 V CB -0.579 31.183 31.823 -0.101 0.000 0.656 162 V HN 0.246 nan 8.190 nan 0.000 0.455 163 V N 0.792 120.652 119.914 -0.089 0.000 2.295 163 V HA -0.169 3.949 4.120 -0.002 0.000 0.246 163 V C 2.651 178.706 176.094 -0.065 0.000 1.049 163 V CA 2.242 64.485 62.300 -0.094 0.000 1.024 163 V CB -1.444 30.293 31.823 -0.143 0.000 0.648 163 V HN 0.602 nan 8.190 nan 0.000 0.447 164 G N -0.740 108.031 108.800 -0.049 0.000 2.422 164 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 164 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 164 G C 1.657 176.539 174.900 -0.030 0.000 1.146 164 G CA 0.912 45.993 45.100 -0.031 0.000 0.769 164 G HN 0.451 nan 8.290 nan 0.000 0.547 165 L N 0.364 121.568 121.223 -0.031 0.000 2.093 165 L HA -0.046 4.292 4.340 -0.002 0.000 0.208 165 L C 2.961 179.819 176.870 -0.019 0.000 1.085 165 L CA 1.615 56.445 54.840 -0.017 0.000 0.755 165 L CB -0.383 41.672 42.059 -0.006 0.000 0.904 165 L HN 0.193 nan 8.230 nan 0.000 0.435 166 T N 0.074 114.607 114.554 -0.035 0.000 2.684 166 T HA -0.231 4.117 4.350 -0.002 0.000 0.267 166 T C 1.789 176.464 174.700 -0.041 0.000 1.036 166 T CA 1.812 63.886 62.100 -0.043 0.000 1.148 166 T CB -0.060 68.775 68.868 -0.055 0.000 0.863 166 T HN 0.336 nan 8.240 nan 0.000 0.436 167 K N 0.466 120.843 120.400 -0.039 0.000 2.032 167 K HA -0.050 4.268 4.320 -0.002 0.000 0.209 167 K C 2.312 178.894 176.600 -0.030 0.000 1.048 167 K CA 1.016 57.282 56.287 -0.036 0.000 0.927 167 K CB -0.573 31.908 32.500 -0.032 0.000 0.712 167 K HN 0.105 nan 8.250 nan 0.000 0.441 168 V N 1.392 121.292 119.914 -0.023 0.000 2.332 168 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 168 V C 2.133 178.218 176.094 -0.016 0.000 1.055 168 V CA 2.224 64.514 62.300 -0.015 0.000 1.038 168 V CB -0.683 31.136 31.823 -0.007 0.000 0.651 168 V HN 0.442 nan 8.190 nan 0.000 0.450 169 T N 0.360 114.903 114.554 -0.018 0.000 2.708 169 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 169 T C 2.068 176.743 174.700 -0.043 0.000 1.037 169 T CA 1.652 63.737 62.100 -0.026 0.000 1.146 169 T CB -0.493 68.355 68.868 -0.032 0.000 0.865 169 T HN 0.581 nan 8.240 nan 0.000 0.435 170 A N 1.107 123.897 122.820 -0.049 0.000 1.940 170 A HA -0.030 4.288 4.320 -0.002 0.000 0.219 170 A C 2.304 179.857 177.584 -0.051 0.000 1.176 170 A CA 1.290 53.291 52.037 -0.060 0.000 0.631 170 A CB -0.822 18.142 19.000 -0.060 0.000 0.814 170 A HN 0.489 nan 8.150 nan 0.000 0.446 171 L N -1.168 120.032 121.223 -0.038 0.000 2.044 171 L HA -0.144 4.194 4.340 -0.002 0.000 0.205 171 L C 2.516 179.369 176.870 -0.030 0.000 1.075 171 L CA 1.461 56.282 54.840 -0.032 0.000 0.747 171 L CB -0.633 41.412 42.059 -0.024 0.000 0.903 171 L HN 0.418 nan 8.230 nan 0.000 0.435 172 E N 0.334 120.518 120.200 -0.026 0.000 2.209 172 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 172 E C 0.340 176.922 176.600 -0.030 0.000 0.993 172 E CA 1.032 57.418 56.400 -0.023 0.000 0.819 172 E CB -0.020 29.671 29.700 -0.015 0.000 0.745 172 E HN 0.480 nan 8.360 nan 0.000 0.477 173 N N -0.372 118.303 118.700 -0.042 0.000 2.480 173 N HA 0.201 4.940 4.740 -0.002 0.000 0.281 173 N C -1.223 174.251 175.510 -0.060 0.000 1.381 173 N CA -0.141 52.878 53.050 -0.051 0.000 0.903 173 N CB 1.563 40.013 38.487 -0.062 0.000 1.274 173 N HN 0.005 nan 8.380 nan 0.000 0.505 174 A N -0.040 122.750 122.820 -0.050 0.000 2.450 174 A HA 0.554 4.873 4.320 -0.002 0.000 0.255 174 A C 1.531 179.088 177.584 -0.046 0.000 1.096 174 A CA 0.488 52.494 52.037 -0.052 0.000 0.778 174 A CB -0.237 18.738 19.000 -0.042 0.000 1.031 174 A HN 0.509 nan 8.150 nan 0.000 0.494 175 G N 1.968 110.737 108.800 -0.052 0.000 2.179 175 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.260 175 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.260 175 G C 0.708 175.586 174.900 -0.036 0.000 0.977 175 G CA 0.817 45.894 45.100 -0.039 0.000 0.641 175 G HN 0.787 nan 8.290 nan 0.000 0.533 176 K N 0.212 120.583 120.400 -0.049 0.000 2.417 176 K HA 0.415 4.733 4.320 -0.002 0.000 0.196 176 K C 1.798 178.368 176.600 -0.051 0.000 1.023 176 K CA 0.460 56.723 56.287 -0.040 0.000 1.122 176 K CB 0.212 32.687 32.500 -0.041 0.000 0.850 176 K HN 1.256 nan 8.250 nan 0.000 0.521 177 G N 1.766 110.515 108.800 -0.084 0.000 2.143 177 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.249 177 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.249 177 G C 0.034 174.734 174.900 -0.333 0.000 0.981 177 G CA -0.125 44.893 45.100 -0.137 0.000 0.665 177 G HN 0.269 nan 8.290 nan 0.000 0.528 178 I N 1.565 121.977 120.570 -0.263 0.000 2.465 178 I HA 0.570 4.739 4.170 -0.002 0.000 0.291 178 I C 0.444 176.400 176.117 -0.269 0.000 1.014 178 I CA -0.382 60.729 61.300 -0.315 0.000 1.093 178 I CB 2.242 40.127 38.000 -0.193 0.000 1.267 178 I HN 0.235 nan 8.210 nan 0.000 0.431 179 T N 1.752 116.117 114.554 -0.315 0.000 2.908 179 T HA 0.570 4.918 4.350 -0.002 0.000 0.290 179 T C -0.903 173.685 174.700 -0.188 0.000 1.034 179 T CA -0.790 61.172 62.100 -0.230 0.000 1.010 179 T CB 1.858 70.579 68.868 -0.244 0.000 1.068 179 T HN 0.674 nan 8.240 nan 0.000 0.481 180 C N 3.744 122.963 119.300 -0.136 0.000 2.432 180 C HA 0.749 5.207 4.460 -0.002 0.000 0.334 180 C C -1.232 173.705 174.990 -0.088 0.000 1.155 180 C CA -0.449 58.505 59.018 -0.107 0.000 1.335 180 C CB -0.402 27.287 27.740 -0.086 0.000 1.964 180 C HN 0.961 nan 8.230 nan 0.000 0.444 181 N N 2.922 121.573 118.700 -0.082 0.000 2.357 181 N HA 0.747 5.486 4.740 -0.002 0.000 0.284 181 N C -1.102 174.374 175.510 -0.058 0.000 1.236 181 N CA -0.339 52.672 53.050 -0.066 0.000 0.774 181 N CB 2.258 40.708 38.487 -0.063 0.000 1.534 181 N HN 0.851 nan 8.380 nan 0.000 0.478 182 A N 1.414 124.200 122.820 -0.057 0.000 2.318 182 A HA 0.607 4.926 4.320 -0.002 0.000 0.317 182 A C -0.180 177.369 177.584 -0.059 0.000 1.159 182 A CA -0.604 51.395 52.037 -0.062 0.000 0.799 182 A CB 0.206 19.160 19.000 -0.078 0.000 1.194 182 A HN 0.619 nan 8.150 nan 0.000 0.479 183 I N 2.016 122.554 120.570 -0.053 0.000 2.352 183 I HA 0.154 4.323 4.170 -0.002 0.000 0.290 183 I C -0.445 175.624 176.117 -0.080 0.000 1.036 183 I CA -0.178 61.093 61.300 -0.048 0.000 1.336 183 I CB 0.987 38.971 38.000 -0.027 0.000 1.407 183 I HN 0.569 nan 8.210 nan 0.000 0.497 184 C N 7.908 127.146 119.300 -0.103 0.000 2.288 184 C HA 0.343 4.801 4.460 -0.002 0.000 0.328 184 C C -2.072 172.807 174.990 -0.186 0.000 1.071 184 C CA -1.690 57.231 59.018 -0.162 0.000 1.594 184 C CB -1.052 26.574 27.740 -0.191 0.000 1.700 184 C HN 0.481 nan 8.230 nan 0.000 0.436 185 P HA 0.271 nan 4.420 nan 0.000 0.270 185 P C 0.621 177.774 177.300 -0.245 0.000 1.223 185 P CA 0.649 63.671 63.100 -0.130 0.000 0.785 185 P CB 0.709 32.377 31.700 -0.054 0.000 0.923 186 G N -0.093 108.630 108.800 -0.128 0.000 2.574 186 G HA2 0.231 4.189 3.960 -0.002 0.000 0.248 186 G HA3 0.231 4.189 3.960 -0.002 0.000 0.248 186 G C -1.135 173.806 174.900 0.070 0.000 1.422 186 G CA -0.898 44.129 45.100 -0.123 0.000 1.051 186 G HN 0.423 nan 8.290 nan 0.000 0.560 187 W N -0.458 121.044 121.300 0.337 0.000 2.322 187 W HA 0.418 5.077 4.660 -0.001 0.000 0.328 187 W C -0.331 176.453 176.519 0.442 0.000 1.395 187 W CA -0.448 57.137 57.345 0.399 0.000 1.267 187 W CB 0.771 30.514 29.460 0.471 0.000 1.259 187 W HN 0.021 nan 8.180 nan 0.000 0.560 188 V N 5.284 125.527 119.914 0.549 0.000 2.409 188 V HA 0.211 4.330 4.120 -0.002 0.000 0.290 188 V C 0.399 176.477 176.094 -0.026 0.000 1.017 188 V CA -1.353 61.099 62.300 0.253 0.000 0.841 188 V CB 1.344 33.256 31.823 0.149 0.000 1.003 188 V HN 0.473 nan 8.190 nan 0.000 0.426 189 R N 3.524 123.691 120.500 -0.555 0.000 3.955 189 R HA 0.080 4.419 4.340 -0.002 0.000 0.170 189 R C 0.738 176.854 176.300 -0.307 0.000 1.821 189 R CA 0.282 55.926 56.100 -0.760 0.000 1.329 189 R CB -0.360 29.117 30.300 -1.370 0.000 1.345 189 R HN 0.943 nan 8.270 nan 0.000 0.763 190 T N -1.554 112.919 114.554 -0.134 0.000 2.892 190 T HA 0.369 4.718 4.350 -0.002 0.000 0.280 190 T C -1.811 172.865 174.700 -0.041 0.000 1.004 190 T CA -1.714 60.350 62.100 -0.058 0.000 0.950 190 T CB 1.320 70.189 68.868 0.002 0.000 1.309 190 T HN -0.013 nan 8.240 nan 0.000 0.592 191 P HA 0.071 nan 4.420 nan 0.000 0.217 191 P C 1.775 179.089 177.300 0.024 0.000 1.151 191 P CA 0.434 63.536 63.100 0.003 0.000 0.828 191 P CB -0.089 31.621 31.700 0.016 0.000 0.788 192 L N -1.207 120.046 121.223 0.050 0.000 2.265 192 L HA -0.100 4.239 4.340 -0.002 0.000 0.215 192 L C 1.591 178.520 176.870 0.097 0.000 1.117 192 L CA 1.345 56.234 54.840 0.083 0.000 0.782 192 L CB -0.176 41.951 42.059 0.113 0.000 0.914 192 L HN -0.153 nan 8.230 nan 0.000 0.441 193 V N -1.131 118.830 119.914 0.077 0.000 2.795 193 V HA -0.018 4.101 4.120 -0.002 0.000 0.243 193 V C 2.386 178.465 176.094 -0.024 0.000 1.069 193 V CA 0.691 63.034 62.300 0.073 0.000 1.089 193 V CB -0.240 31.636 31.823 0.087 0.000 0.756 193 V HN 0.288 nan 8.190 nan 0.000 0.471 194 E N 0.819 120.993 120.200 -0.044 0.000 2.171 194 E HA -0.275 4.073 4.350 -0.002 0.000 0.197 194 E C 2.139 178.721 176.600 -0.031 0.000 0.997 194 E CA 1.306 57.675 56.400 -0.053 0.000 0.810 194 E CB -0.152 29.519 29.700 -0.048 0.000 0.738 194 E HN 0.531 nan 8.360 nan 0.000 0.467 195 K N 0.461 120.856 120.400 -0.009 0.000 2.147 195 K HA -0.149 4.169 4.320 -0.002 0.000 0.205 195 K C 2.027 178.620 176.600 -0.012 0.000 1.049 195 K CA 1.173 57.459 56.287 -0.002 0.000 0.936 195 K CB 0.132 32.642 32.500 0.018 0.000 0.722 195 K HN 0.136 nan 8.250 nan 0.000 0.446 196 Q N -0.152 119.638 119.800 -0.016 0.000 2.212 196 Q HA 0.019 4.357 4.340 -0.002 0.000 0.199 196 Q C 2.011 177.968 176.000 -0.071 0.000 0.950 196 Q CA 0.672 56.456 55.803 -0.033 0.000 0.863 196 Q CB 0.197 28.923 28.738 -0.021 0.000 0.944 196 Q HN 0.332 nan 8.270 nan 0.000 0.465 197 I N 1.066 121.585 120.570 -0.086 0.000 2.493 197 I HA -0.222 3.947 4.170 -0.002 0.000 0.254 197 I C 1.620 177.706 176.117 -0.051 0.000 1.160 197 I CA 1.189 62.440 61.300 -0.082 0.000 1.445 197 I CB -0.016 37.947 38.000 -0.063 0.000 1.086 197 I HN 0.239 nan 8.210 nan 0.000 0.433 198 E N 0.633 120.810 120.200 -0.039 0.000 2.250 198 E HA 0.011 4.360 4.350 -0.002 0.000 0.192 198 E C 2.238 178.823 176.600 -0.024 0.000 0.986 198 E CA 0.729 57.113 56.400 -0.027 0.000 0.849 198 E CB 0.045 29.733 29.700 -0.020 0.000 0.797 198 E HN 0.429 nan 8.360 nan 0.000 0.482 199 A N 0.951 123.756 122.820 -0.026 0.000 2.014 199 A HA -0.047 4.271 4.320 -0.002 0.000 0.218 199 A C 2.043 179.614 177.584 -0.023 0.000 1.163 199 A CA 0.660 52.684 52.037 -0.022 0.000 0.652 199 A CB -0.270 18.717 19.000 -0.021 0.000 0.808 199 A HN 0.107 nan 8.150 nan 0.000 0.449 200 I N -1.335 119.216 120.570 -0.032 0.000 2.400 200 I HA -0.123 4.045 4.170 -0.002 0.000 0.248 200 I C 2.714 178.814 176.117 -0.028 0.000 1.109 200 I CA 1.142 62.422 61.300 -0.033 0.000 1.425 200 I CB -0.241 37.728 38.000 -0.051 0.000 1.094 200 I HN 0.374 nan 8.210 nan 0.000 0.425 201 S N 0.429 116.112 115.700 -0.029 0.000 2.383 201 S HA -0.306 4.163 4.470 -0.002 0.000 0.229 201 S C 2.021 176.611 174.600 -0.017 0.000 1.030 201 S CA 2.064 60.250 58.200 -0.023 0.000 1.002 201 S CB -0.153 63.035 63.200 -0.021 0.000 0.829 201 S HN 0.479 nan 8.310 nan 0.000 0.467 202 Q N -0.524 119.266 119.800 -0.016 0.000 2.089 202 Q HA 0.006 4.345 4.340 -0.002 0.000 0.195 202 Q C 2.406 178.399 176.000 -0.011 0.000 0.963 202 Q CA 0.722 56.518 55.803 -0.012 0.000 0.834 202 Q CB -0.233 28.498 28.738 -0.011 0.000 0.906 202 Q HN 0.414 nan 8.270 nan 0.000 0.452 203 Q N 0.821 120.614 119.800 -0.012 0.000 2.077 203 Q HA -0.175 4.164 4.340 -0.002 0.000 0.206 203 Q C 1.230 177.224 176.000 -0.009 0.000 0.989 203 Q CA 1.599 57.396 55.803 -0.009 0.000 0.853 203 Q CB 0.011 28.744 28.738 -0.009 0.000 0.907 203 Q HN 0.296 nan 8.270 nan 0.000 0.418 204 K N -0.620 119.772 120.400 -0.012 0.000 2.410 204 K HA 0.133 4.452 4.320 -0.002 0.000 0.200 204 K C 0.398 176.991 176.600 -0.012 0.000 1.023 204 K CA 0.315 56.595 56.287 -0.012 0.000 1.149 204 K CB 0.314 32.804 32.500 -0.016 0.000 0.859 204 K HN 0.315 nan 8.250 nan 0.000 0.514 205 G N 3.245 112.039 108.800 -0.011 0.000 2.396 205 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.288 205 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.288 205 G C 0.167 175.060 174.900 -0.011 0.000 0.926 205 G CA 0.982 46.076 45.100 -0.010 0.000 1.211 205 G HN 0.514 nan 8.290 nan 0.000 0.496 206 I N -4.264 116.298 120.570 -0.013 0.000 3.522 206 I HA 0.699 4.867 4.170 -0.002 0.000 0.292 206 I C 0.289 176.397 176.117 -0.014 0.000 1.147 206 I CA -1.524 59.767 61.300 -0.014 0.000 1.032 206 I CB 1.210 39.200 38.000 -0.017 0.000 1.337 206 I HN -0.003 nan 8.210 nan 0.000 0.496 207 D N 0.535 120.927 120.400 -0.013 0.000 2.362 207 D HA 0.037 4.675 4.640 -0.002 0.000 0.238 207 D C 0.513 176.805 176.300 -0.013 0.000 1.212 207 D CA 0.299 54.292 54.000 -0.012 0.000 0.902 207 D CB 1.242 42.035 40.800 -0.010 0.000 1.180 207 D HN 0.586 nan 8.370 nan 0.000 0.445 208 I N 1.222 121.785 120.570 -0.010 0.000 3.226 208 I HA -0.063 4.105 4.170 -0.002 0.000 0.277 208 I C 1.638 177.751 176.117 -0.006 0.000 1.243 208 I CA 0.812 62.105 61.300 -0.011 0.000 1.459 208 I CB 0.046 38.041 38.000 -0.009 0.000 1.093 208 I HN 0.291 nan 8.210 nan 0.000 0.453 209 E N -0.076 120.123 120.200 -0.002 0.000 2.460 209 E HA 0.262 4.610 4.350 -0.002 0.000 0.200 209 E C 1.971 178.569 176.600 -0.003 0.000 1.011 209 E CA 0.712 57.117 56.400 0.007 0.000 0.912 209 E CB 0.308 30.014 29.700 0.010 0.000 0.953 209 E HN 0.453 nan 8.360 nan 0.000 0.494 210 A N 0.894 123.706 122.820 -0.013 0.000 2.030 210 A HA 0.222 4.541 4.320 -0.002 0.000 0.215 210 A C 2.222 179.785 177.584 -0.034 0.000 1.164 210 A CA 1.133 53.157 52.037 -0.022 0.000 0.697 210 A CB -0.023 18.965 19.000 -0.020 0.000 0.827 210 A HN 0.182 nan 8.150 nan 0.000 0.457 211 A N -0.182 122.618 122.820 -0.033 0.000 1.970 211 A HA 0.375 4.694 4.320 -0.002 0.000 0.216 211 A C 2.361 179.906 177.584 -0.064 0.000 1.170 211 A CA 1.446 53.455 52.037 -0.048 0.000 0.645 211 A CB -0.675 18.301 19.000 -0.041 0.000 0.816 211 A HN 0.796 nan 8.150 nan 0.000 0.447 212 A N 0.325 123.125 122.820 -0.033 0.000 1.855 212 A HA -0.124 4.194 4.320 -0.002 0.000 0.215 212 A C 2.205 179.741 177.584 -0.079 0.000 1.191 212 A CA 1.408 53.447 52.037 0.002 0.000 0.613 212 A CB -0.481 18.579 19.000 0.101 0.000 0.829 212 A HN 0.488 nan 8.150 nan 0.000 0.442 213 R N -0.561 119.896 120.500 -0.072 0.000 2.152 213 R HA -0.124 4.215 4.340 -0.002 0.000 0.232 213 R C 2.219 178.436 176.300 -0.138 0.000 1.117 213 R CA 1.315 57.344 56.100 -0.119 0.000 0.981 213 R CB -0.213 30.044 30.300 -0.072 0.000 0.870 213 R HN 0.792 nan 8.270 nan 0.000 0.451 214 E N 1.221 121.353 120.200 -0.114 0.000 2.015 214 E HA -0.196 4.152 4.350 -0.002 0.000 0.191 214 E C 2.034 178.544 176.600 -0.150 0.000 0.991 214 E CA 0.852 57.187 56.400 -0.108 0.000 0.802 214 E CB -0.080 29.571 29.700 -0.081 0.000 0.759 214 E HN 0.241 nan 8.360 nan 0.000 0.447 215 L N 0.887 121.990 121.223 -0.200 0.000 2.089 215 L HA -0.250 4.088 4.340 -0.002 0.000 0.213 215 L C 2.214 178.871 176.870 -0.355 0.000 1.079 215 L CA 1.295 55.947 54.840 -0.314 0.000 0.758 215 L CB -0.141 41.629 42.059 -0.481 0.000 0.891 215 L HN 0.241 nan 8.230 nan 0.000 0.433 216 L N -0.363 120.648 121.223 -0.353 0.000 2.007 216 L HA -0.069 4.269 4.340 -0.002 0.000 0.205 216 L C 2.583 179.357 176.870 -0.160 0.000 1.073 216 L CA 0.971 55.637 54.840 -0.289 0.000 0.744 216 L CB -0.726 41.076 42.059 -0.428 0.000 0.898 216 L HN 0.284 nan 8.230 nan 0.000 0.435 217 A N -0.872 121.856 122.820 -0.153 0.000 2.292 217 A HA -0.210 4.109 4.320 -0.002 0.000 0.205 217 A C 2.034 179.552 177.584 -0.109 0.000 1.243 217 A CA 1.461 53.429 52.037 -0.114 0.000 0.783 217 A CB -0.573 18.370 19.000 -0.095 0.000 0.760 217 A HN 0.551 nan 8.150 nan 0.000 0.498 218 E N -1.467 118.659 120.200 -0.124 0.000 2.364 218 E HA 0.031 4.380 4.350 -0.002 0.000 0.203 218 E C 1.282 177.739 176.600 -0.238 0.000 0.888 218 E CA 0.179 56.502 56.400 -0.128 0.000 0.989 218 E CB 0.209 29.861 29.700 -0.080 0.000 0.985 218 E HN 0.354 nan 8.360 nan 0.000 0.499 219 K N -0.152 120.038 120.400 -0.351 0.000 2.443 219 K HA 0.152 4.470 4.320 -0.002 0.000 0.200 219 K C 0.254 176.460 176.600 -0.656 0.000 1.278 219 K CA 0.124 55.868 56.287 -0.905 0.000 0.925 219 K CB 0.615 31.985 32.500 -1.883 0.000 1.225 219 K HN -0.073 nan 8.250 nan 0.000 0.514 220 Q N 2.017 121.688 119.800 -0.216 0.000 2.509 220 Q HA 0.172 4.510 4.340 -0.002 0.000 0.230 220 Q C -2.128 173.854 176.000 -0.030 0.000 1.089 220 Q CA -1.937 53.869 55.803 0.004 0.000 0.901 220 Q CB 1.558 30.386 28.738 0.150 0.000 1.208 220 Q HN -0.140 nan 8.270 nan 0.000 0.529 221 P HA -0.256 nan 4.420 nan 0.000 0.217 221 P C 0.956 178.247 177.300 -0.015 0.000 1.148 221 P CA 1.481 64.567 63.100 -0.024 0.000 0.834 221 P CB 0.248 31.945 31.700 -0.005 0.000 0.783 222 S N -0.966 114.736 115.700 0.003 0.000 2.515 222 S HA -0.069 4.400 4.470 -0.002 0.000 0.231 222 S C 1.228 175.813 174.600 -0.025 0.000 0.987 222 S CA 0.396 58.596 58.200 -0.000 0.000 0.936 222 S CB -1.234 61.978 63.200 0.021 0.000 0.766 222 S HN 0.110 nan 8.310 nan 0.000 0.528 223 L N -0.578 120.613 121.223 -0.053 0.000 4.179 223 L HA -0.232 4.106 4.340 -0.002 0.000 0.418 223 L C -0.425 176.371 176.870 -0.122 0.000 1.168 223 L CA 0.703 55.482 54.840 -0.101 0.000 0.972 223 L CB -2.202 39.811 42.059 -0.076 0.000 2.005 223 L HN 0.571 nan 8.230 nan 0.000 0.935 224 Q N -0.772 118.974 119.800 -0.089 0.000 2.323 224 Q HA 0.536 4.875 4.340 -0.002 0.000 0.271 224 Q C -0.519 175.474 176.000 -0.012 0.000 1.048 224 Q CA -0.741 55.032 55.803 -0.049 0.000 0.792 224 Q CB 1.968 30.717 28.738 0.020 0.000 1.280 224 Q HN 0.039 nan 8.270 nan 0.000 0.441 225 F N 0.871 120.872 119.950 0.084 0.000 2.553 225 F HA 0.048 4.573 4.527 -0.003 0.000 0.356 225 F C 0.504 176.367 175.800 0.105 0.000 1.142 225 F CA -0.378 57.692 58.000 0.116 0.000 1.322 225 F CB 0.718 39.772 39.000 0.089 0.000 1.126 225 F HN 0.212 nan 8.300 nan 0.000 0.599 226 V N 3.025 123.158 119.914 0.365 0.000 2.405 226 V HA 0.079 4.198 4.120 -0.002 0.000 0.264 226 V C 0.442 176.642 176.094 0.177 0.000 1.048 226 V CA -0.658 61.770 62.300 0.214 0.000 0.966 226 V CB 0.608 32.535 31.823 0.173 0.000 1.015 226 V HN 0.839 nan 8.190 nan 0.000 0.477 227 T N 4.000 118.631 114.554 0.129 0.000 2.926 227 T HA 0.179 4.527 4.350 -0.002 0.000 0.307 227 T C -1.590 173.148 174.700 0.064 0.000 1.059 227 T CA -1.220 60.932 62.100 0.088 0.000 1.122 227 T CB 1.282 70.193 68.868 0.071 0.000 0.972 227 T HN 0.414 nan 8.240 nan 0.000 0.545 228 P HA -0.036 nan 4.420 nan 0.000 0.218 228 P C 1.398 178.717 177.300 0.033 0.000 1.149 228 P CA 0.831 63.953 63.100 0.036 0.000 0.817 228 P CB 0.079 31.794 31.700 0.026 0.000 0.785 229 E N 0.030 120.251 120.200 0.035 0.000 2.160 229 E HA -0.252 4.096 4.350 -0.002 0.000 0.195 229 E C 1.814 178.432 176.600 0.030 0.000 0.991 229 E CA 1.143 57.562 56.400 0.031 0.000 0.810 229 E CB -0.185 29.538 29.700 0.037 0.000 0.742 229 E HN 0.315 nan 8.360 nan 0.000 0.466 230 Q N 0.143 119.964 119.800 0.036 0.000 2.083 230 Q HA -0.079 4.259 4.340 -0.002 0.000 0.198 230 Q C 2.462 178.481 176.000 0.031 0.000 0.969 230 Q CA 1.112 56.935 55.803 0.032 0.000 0.838 230 Q CB -0.044 28.716 28.738 0.038 0.000 0.900 230 Q HN 0.342 nan 8.270 nan 0.000 0.436 231 L N 0.220 121.463 121.223 0.033 0.000 2.079 231 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 231 L C 2.301 179.188 176.870 0.027 0.000 1.081 231 L CA 1.153 56.010 54.840 0.029 0.000 0.752 231 L CB -0.717 41.358 42.059 0.027 0.000 0.896 231 L HN 0.375 nan 8.230 nan 0.000 0.433 232 G N -0.811 108.002 108.800 0.022 0.000 2.534 232 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.217 232 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.217 232 G C 1.492 176.406 174.900 0.022 0.000 1.128 232 G CA 0.618 45.726 45.100 0.014 0.000 0.784 232 G HN 0.494 nan 8.290 nan 0.000 0.542 233 G N 0.644 109.463 108.800 0.032 0.000 2.453 233 G HA2 0.208 4.166 3.960 -0.002 0.000 0.215 233 G HA3 0.208 4.166 3.960 -0.002 0.000 0.215 233 G C 1.867 176.815 174.900 0.080 0.000 1.147 233 G CA 1.143 46.270 45.100 0.044 0.000 0.802 233 G HN 0.492 nan 8.290 nan 0.000 0.535 234 A N 0.989 123.855 122.820 0.076 0.000 2.014 234 A HA 0.463 4.782 4.320 -0.002 0.000 0.218 234 A C 2.676 180.343 177.584 0.139 0.000 1.163 234 A CA 1.747 53.858 52.037 0.124 0.000 0.652 234 A CB -0.436 18.611 19.000 0.079 0.000 0.808 234 A HN 0.566 nan 8.150 nan 0.000 0.449 235 A N -0.410 122.456 122.820 0.078 0.000 1.898 235 A HA 0.042 4.361 4.320 -0.002 0.000 0.216 235 A C 2.168 179.787 177.584 0.058 0.000 1.181 235 A CA 1.602 53.669 52.037 0.050 0.000 0.620 235 A CB -0.840 18.176 19.000 0.027 0.000 0.819 235 A HN 0.331 nan 8.150 nan 0.000 0.442 236 V N -1.002 118.957 119.914 0.073 0.000 2.332 236 V HA -0.253 3.865 4.120 -0.002 0.000 0.248 236 V C 2.296 178.458 176.094 0.113 0.000 1.055 236 V CA 2.212 64.558 62.300 0.076 0.000 1.038 236 V CB -0.943 30.922 31.823 0.070 0.000 0.651 236 V HN 0.655 nan 8.190 nan 0.000 0.450 237 F N 0.443 120.402 119.950 0.014 0.000 2.146 237 F HA -0.124 4.402 4.527 -0.002 0.000 0.298 237 F C 1.990 177.800 175.800 0.017 0.000 1.096 237 F CA 1.495 59.505 58.000 0.016 0.000 1.275 237 F CB -0.339 38.666 39.000 0.008 0.000 1.008 237 F HN 0.029 nan 8.300 nan 0.000 0.480 238 L N -0.351 120.781 121.223 -0.150 0.000 2.447 238 L HA -0.199 4.140 4.340 -0.002 0.000 0.225 238 L C 2.041 178.774 176.870 -0.229 0.000 1.148 238 L CA 1.157 55.840 54.840 -0.260 0.000 0.808 238 L CB -0.676 41.329 42.059 -0.089 0.000 0.928 238 L HN 0.153 nan 8.230 nan 0.000 0.448 239 S N -1.271 114.358 115.700 -0.119 0.000 2.486 239 S HA 0.008 4.477 4.470 -0.002 0.000 0.220 239 S C 1.031 175.664 174.600 0.054 0.000 1.011 239 S CA 0.151 58.356 58.200 0.009 0.000 0.921 239 S CB 0.131 63.387 63.200 0.094 0.000 0.785 239 S HN 0.543 nan 8.310 nan 0.000 0.517 240 S N 1.772 117.433 115.700 -0.064 0.000 2.584 240 S HA 0.475 4.943 4.470 -0.002 0.000 0.270 240 S C 1.289 175.873 174.600 -0.027 0.000 1.346 240 S CA -0.124 58.065 58.200 -0.019 0.000 1.018 240 S CB 0.990 64.184 63.200 -0.009 0.000 0.899 240 S HN 0.290 nan 8.310 nan 0.000 0.542 241 A N 2.090 124.938 122.820 0.046 0.000 2.178 241 A HA 0.194 4.512 4.320 -0.002 0.000 0.218 241 A C 2.241 179.826 177.584 0.003 0.000 1.157 241 A CA 1.424 53.496 52.037 0.059 0.000 0.689 241 A CB -1.396 17.646 19.000 0.070 0.000 0.787 241 A HN 1.345 nan 8.150 nan 0.000 0.465 242 A N -0.513 122.292 122.820 -0.025 0.000 2.014 242 A HA 0.338 4.657 4.320 -0.002 0.000 0.218 242 A C 2.033 179.550 177.584 -0.112 0.000 1.163 242 A CA 1.337 53.372 52.037 -0.002 0.000 0.652 242 A CB -0.473 18.614 19.000 0.145 0.000 0.808 242 A HN 1.035 nan 8.150 nan 0.000 0.449 243 A N -0.640 121.994 122.820 -0.309 0.000 2.370 243 A HA 0.215 4.534 4.320 -0.002 0.000 0.238 243 A C 1.062 178.525 177.584 -0.201 0.000 1.289 243 A CA 0.484 52.306 52.037 -0.358 0.000 0.885 243 A CB -0.346 18.270 19.000 -0.639 0.000 0.961 243 A HN 0.320 nan 8.150 nan 0.000 0.499 244 D N -0.032 120.296 120.400 -0.120 0.000 2.182 244 D HA -0.113 4.525 4.640 -0.002 0.000 0.201 244 D C 1.240 177.484 176.300 -0.094 0.000 0.986 244 D CA 1.178 55.123 54.000 -0.093 0.000 0.847 244 D CB 0.196 40.980 40.800 -0.025 0.000 0.942 244 D HN 0.328 nan 8.370 nan 0.000 0.467 245 Q N -0.743 119.015 119.800 -0.070 0.000 2.198 245 Q HA 0.187 4.525 4.340 -0.002 0.000 0.209 245 Q C 0.197 176.164 176.000 -0.056 0.000 0.848 245 Q CA -0.138 55.632 55.803 -0.055 0.000 0.974 245 Q CB 0.607 29.328 28.738 -0.028 0.000 1.115 245 Q HN 0.307 nan 8.270 nan 0.000 0.494 246 M N 0.982 120.534 119.600 -0.080 0.000 2.055 246 M HA 0.286 4.765 4.480 -0.002 0.000 0.347 246 M C -1.067 175.179 176.300 -0.091 0.000 1.123 246 M CA 0.241 55.500 55.300 -0.068 0.000 1.035 246 M CB 0.805 33.362 32.600 -0.071 0.000 1.484 246 M HN -0.131 nan 8.290 nan 0.000 0.428 247 T N 2.477 116.988 114.554 -0.072 0.000 3.041 247 T HA 0.565 4.914 4.350 -0.002 0.000 0.321 247 T C 0.133 174.796 174.700 -0.062 0.000 1.184 247 T CA 0.580 62.631 62.100 -0.082 0.000 1.050 247 T CB 1.270 70.081 68.868 -0.095 0.000 1.159 247 T HN 0.957 nan 8.240 nan 0.000 0.469 248 G N 2.528 111.290 108.800 -0.062 0.000 2.225 248 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.264 248 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.264 248 G C 0.143 175.016 174.900 -0.044 0.000 1.060 248 G CA 0.709 45.778 45.100 -0.051 0.000 0.833 248 G HN 1.035 nan 8.290 nan 0.000 0.498 249 T N -1.058 113.469 114.554 -0.044 0.000 2.804 249 T HA 0.834 5.183 4.350 -0.002 0.000 0.290 249 T C 0.192 174.866 174.700 -0.042 0.000 1.099 249 T CA 0.665 62.743 62.100 -0.037 0.000 1.011 249 T CB 1.650 70.503 68.868 -0.024 0.000 1.291 249 T HN 1.021 nan 8.240 nan 0.000 0.523 250 T N 1.380 115.909 114.554 -0.042 0.000 2.856 250 T HA 0.636 4.985 4.350 -0.002 0.000 0.283 250 T C -0.751 173.930 174.700 -0.033 0.000 1.008 250 T CA -0.884 61.185 62.100 -0.052 0.000 0.997 250 T CB 1.212 70.034 68.868 -0.077 0.000 0.992 250 T HN 0.435 nan 8.240 nan 0.000 0.454 251 L N 3.163 124.369 121.223 -0.028 0.000 2.371 251 L HA 0.382 4.721 4.340 -0.002 0.000 0.262 251 L C -0.203 176.652 176.870 -0.026 0.000 1.054 251 L CA -0.322 54.515 54.840 -0.004 0.000 0.924 251 L CB 0.431 42.510 42.059 0.033 0.000 1.295 251 L HN 0.846 nan 8.230 nan 0.000 0.441 252 S N 5.803 121.479 115.700 -0.040 0.000 2.443 252 S HA 0.352 4.821 4.470 -0.002 0.000 0.284 252 S C 0.223 174.801 174.600 -0.037 0.000 1.206 252 S CA -0.210 57.955 58.200 -0.059 0.000 1.074 252 S CB 0.259 63.419 63.200 -0.066 0.000 0.963 252 S HN 0.434 nan 8.310 nan 0.000 0.501 253 L N 4.646 125.846 121.223 -0.039 0.000 2.387 253 L HA 0.367 4.705 4.340 -0.002 0.000 0.259 253 L C -0.161 176.706 176.870 -0.005 0.000 1.050 253 L CA -0.346 54.489 54.840 -0.009 0.000 0.922 253 L CB 0.486 42.547 42.059 0.004 0.000 1.280 253 L HN 0.654 nan 8.230 nan 0.000 0.449 254 D N -0.444 119.965 120.400 0.015 0.000 2.594 254 D HA 0.111 4.750 4.640 -0.002 0.000 0.256 254 D C 1.032 177.419 176.300 0.144 0.000 1.393 254 D CA -0.000 54.035 54.000 0.059 0.000 0.797 254 D CB 0.657 41.447 40.800 -0.018 0.000 1.110 254 D HN 0.436 nan 8.370 nan 0.000 0.495 255 G N 0.409 109.269 108.800 0.100 0.000 2.341 255 G HA2 0.028 3.986 3.960 -0.002 0.000 0.292 255 G HA3 0.028 3.986 3.960 -0.002 0.000 0.292 255 G C 1.246 176.206 174.900 0.099 0.000 1.021 255 G CA 0.596 45.752 45.100 0.093 0.000 0.905 255 G HN 1.477 nan 8.290 nan 0.000 0.508 256 G N -2.083 106.778 108.800 0.101 0.000 2.143 256 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.249 256 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.249 256 G C 1.130 176.129 174.900 0.164 0.000 0.981 256 G CA 0.890 46.050 45.100 0.099 0.000 0.665 256 G HN 1.298 nan 8.290 nan 0.000 0.528 257 W N 1.852 123.135 121.300 -0.028 0.000 2.392 257 W HA -0.057 4.603 4.660 -0.001 0.000 0.279 257 W C 2.040 178.536 176.519 -0.038 0.000 1.225 257 W CA 2.605 59.926 57.345 -0.041 0.000 1.233 257 W CB -0.646 28.759 29.460 -0.093 0.000 1.122 257 W HN 0.614 nan 8.180 nan 0.000 0.561 258 T N -2.697 112.020 114.554 0.271 0.000 3.040 258 T HA 0.376 4.725 4.350 -0.002 0.000 0.250 258 T C 1.753 176.516 174.700 0.105 0.000 1.058 258 T CA 0.497 62.691 62.100 0.157 0.000 0.988 258 T CB -0.134 68.747 68.868 0.021 0.000 0.993 258 T HN -0.009 nan 8.240 nan 0.000 0.519 259 A N 2.118 124.996 122.820 0.097 0.000 2.168 259 A HA 0.243 4.561 4.320 -0.002 0.000 0.215 259 A C 1.388 179.006 177.584 0.056 0.000 1.152 259 A CA 0.163 52.236 52.037 0.060 0.000 0.716 259 A CB -0.344 18.686 19.000 0.049 0.000 0.794 259 A HN 0.785 nan 8.150 nan 0.000 0.465 260 R N 0.000 120.544 120.500 0.073 0.000 2.786 260 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 260 R CA 0.000 56.132 56.100 0.054 0.000 0.921 260 R CB 0.000 30.319 30.300 0.031 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535