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 2on5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFA GRGLAEPIRQ IFALAGQKYE DVRYTFQEWP KHKDEMPFGQ DATA SEQUENCE IPVLEEDGKQ LAQSFAIARY LSRKFGFAGK TPFEEALVDS VADQYKDYIN DATA SEQUENCE EIRPYLRVVA GVDQGDPEKL FKELLLPARE KFFGFMKKFL EKSKSGYLVG DATA SEQUENCE DSVTYADLCL AEHTSGIAAK FPSIYDGFPE IKAHAEKVRS IPALKKWIET DATA SEQUENCE RPETKF 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 V N 2.150 122.063 119.914 -0.002 0.000 2.694 2 V HA 0.087 4.207 4.120 -0.000 0.000 0.306 2 V C -0.902 175.123 176.094 -0.116 0.000 1.054 2 V CA 1.060 63.305 62.300 -0.092 0.000 1.161 2 V CB 0.337 32.072 31.823 -0.148 0.000 0.916 2 V HN 0.917 nan 8.190 nan 0.000 0.490 3 H N 5.569 124.477 119.070 -0.269 0.000 2.539 3 H HA 0.531 5.087 4.556 -0.000 0.000 0.332 3 H C -1.322 173.820 175.328 -0.310 0.000 1.031 3 H CA -0.442 55.483 56.048 -0.206 0.000 1.206 3 H CB 0.956 30.660 29.762 -0.098 0.000 1.446 3 H HN 0.674 nan 8.280 nan 0.000 0.496 4 Y N 3.607 123.656 120.300 -0.419 0.000 2.360 4 Y HA 0.307 4.857 4.550 -0.000 0.000 0.337 4 Y C 0.110 175.768 175.900 -0.403 0.000 1.039 4 Y CA -0.777 57.169 58.100 -0.257 0.000 1.109 4 Y CB 1.529 39.900 38.460 -0.149 0.000 1.201 4 Y HN 0.470 nan 8.280 nan 0.000 0.458 5 K N 3.645 124.076 120.400 0.052 0.000 2.426 5 K HA 0.567 4.886 4.320 -0.000 0.000 0.254 5 K C -2.108 174.576 176.600 0.141 0.000 0.936 5 K CA -0.887 55.444 56.287 0.075 0.000 0.801 5 K CB 1.326 33.908 32.500 0.136 0.000 1.139 5 K HN 0.632 nan 8.250 nan 0.000 0.424 6 L N 3.359 124.675 121.223 0.156 0.000 2.313 6 L HA 0.483 4.823 4.340 -0.000 0.000 0.283 6 L C -1.172 175.756 176.870 0.097 0.000 1.013 6 L CA 0.196 55.126 54.840 0.150 0.000 0.816 6 L CB 1.957 44.124 42.059 0.181 0.000 1.236 6 L HN 0.621 nan 8.230 nan 0.000 0.419 7 T N 4.943 119.541 114.554 0.074 0.000 2.779 7 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 7 T C -1.395 173.341 174.700 0.061 0.000 0.987 7 T CA -0.143 61.961 62.100 0.006 0.000 0.966 7 T CB 0.984 69.864 68.868 0.020 0.000 0.933 7 T HN 0.530 nan 8.240 nan 0.000 0.442 8 Y N 1.741 121.925 120.300 -0.193 0.000 2.905 8 Y HA 0.587 5.137 4.550 -0.000 0.000 0.322 8 Y C -1.591 174.165 175.900 -0.241 0.000 1.455 8 Y CA -2.147 55.808 58.100 -0.242 0.000 1.083 8 Y CB 0.724 39.145 38.460 -0.066 0.000 1.473 8 Y HN 0.544 nan 8.280 nan 0.000 0.449 9 F N 1.613 121.079 119.950 -0.806 0.000 2.399 9 F HA 0.513 5.040 4.527 -0.000 0.000 0.313 9 F C 0.860 176.566 175.800 -0.157 0.000 1.202 9 F CA -0.003 57.773 58.000 -0.372 0.000 1.192 9 F CB 0.351 39.169 39.000 -0.304 0.000 1.256 9 F HN 0.505 nan 8.300 nan 0.000 0.558 10 A N 1.467 124.359 122.820 0.119 0.000 2.981 10 A HA 0.540 4.860 4.320 -0.000 0.000 0.280 10 A C 0.428 177.888 177.584 -0.207 0.000 1.797 10 A CA 0.734 52.764 52.037 -0.013 0.000 1.456 10 A CB -1.518 17.470 19.000 -0.021 0.000 1.057 10 A HN 0.953 nan 8.150 nan 0.000 0.602 11 G N -0.057 108.588 108.800 -0.260 0.000 2.451 11 G HA2 0.398 4.358 3.960 -0.000 0.000 0.292 11 G HA3 0.398 4.358 3.960 -0.000 0.000 0.292 11 G C 0.176 174.946 174.900 -0.217 0.000 1.427 11 G CA -0.740 43.922 45.100 -0.730 0.000 0.792 11 G HN 0.352 nan 8.290 nan 0.000 0.498 12 R N -0.253 120.105 120.500 -0.237 0.000 2.060 12 R HA 0.304 4.644 4.340 -0.000 0.000 0.225 12 R C 2.228 178.634 176.300 0.176 0.000 1.155 12 R CA 1.583 57.708 56.100 0.042 0.000 0.930 12 R CB -0.846 29.486 30.300 0.053 0.000 0.829 12 R HN 1.332 nan 8.270 nan 0.000 0.433 13 G N 0.999 109.978 108.800 0.299 0.000 2.661 13 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.327 13 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.327 13 G C 0.742 175.751 174.900 0.182 0.000 1.320 13 G CA 0.720 46.114 45.100 0.489 0.000 0.997 13 G HN 0.294 nan 8.290 nan 0.000 0.543 14 L N 0.850 122.086 121.223 0.020 0.000 2.313 14 L HA 0.196 4.536 4.340 -0.000 0.000 0.214 14 L C 3.272 179.872 176.870 -0.449 0.000 1.119 14 L CA 1.364 56.086 54.840 -0.195 0.000 0.809 14 L CB -0.604 41.383 42.059 -0.121 0.000 0.933 14 L HN 0.661 nan 8.230 nan 0.000 0.449 15 A N -0.088 122.258 122.820 -0.791 0.000 2.067 15 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 15 A C 2.174 179.625 177.584 -0.221 0.000 1.156 15 A CA 1.042 52.758 52.037 -0.535 0.000 0.683 15 A CB -0.166 18.514 19.000 -0.534 0.000 0.808 15 A HN 0.317 nan 8.150 nan 0.000 0.455 16 E N 0.701 120.836 120.200 -0.108 0.000 2.077 16 E HA -0.102 4.247 4.350 -0.000 0.000 0.193 16 E C -0.833 175.752 176.600 -0.026 0.000 0.989 16 E CA 1.862 58.277 56.400 0.026 0.000 0.800 16 E CB -0.975 28.793 29.700 0.114 0.000 0.746 16 E HN 0.421 nan 8.360 nan 0.000 0.452 17 P HA -0.094 nan 4.420 nan 0.000 0.220 17 P C 1.046 178.220 177.300 -0.210 0.000 1.148 17 P CA 1.157 64.187 63.100 -0.117 0.000 0.803 17 P CB -0.002 31.625 31.700 -0.121 0.000 0.782 18 I N -0.691 119.728 120.570 -0.252 0.000 2.163 18 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 18 I C 2.515 178.388 176.117 -0.407 0.000 1.081 18 I CA 1.437 62.523 61.300 -0.357 0.000 1.353 18 I CB -0.474 37.347 38.000 -0.298 0.000 1.054 18 I HN -0.165 nan 8.210 nan 0.000 0.407 19 R N 0.461 120.790 120.500 -0.284 0.000 2.117 19 R HA -0.240 4.099 4.340 -0.000 0.000 0.243 19 R C 2.232 178.213 176.300 -0.532 0.000 1.143 19 R CA 1.528 57.401 56.100 -0.380 0.000 0.968 19 R CB -0.462 29.728 30.300 -0.185 0.000 0.863 19 R HN 0.551 nan 8.270 nan 0.000 0.444 20 Q N 0.208 119.781 119.800 -0.377 0.000 2.187 20 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 20 Q C 2.185 177.957 176.000 -0.380 0.000 0.957 20 Q CA 0.844 56.442 55.803 -0.341 0.000 0.857 20 Q CB 0.023 28.676 28.738 -0.141 0.000 0.929 20 Q HN 0.371 nan 8.270 nan 0.000 0.453 21 I N 0.053 120.375 120.570 -0.413 0.000 2.163 21 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 21 I C 1.715 177.594 176.117 -0.397 0.000 1.085 21 I CA 1.317 62.353 61.300 -0.440 0.000 1.347 21 I CB -0.232 37.526 38.000 -0.403 0.000 1.044 21 I HN 0.129 nan 8.210 nan 0.000 0.408 22 F N 0.870 120.577 119.950 -0.405 0.000 2.134 22 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 22 F C 2.601 178.190 175.800 -0.351 0.000 1.097 22 F CA 1.311 59.054 58.000 -0.429 0.000 1.264 22 F CB -1.056 37.562 39.000 -0.636 0.000 1.001 22 F HN 0.002 nan 8.300 nan 0.000 0.479 23 A N 0.331 123.036 122.820 -0.192 0.000 1.883 23 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 23 A C 2.270 179.774 177.584 -0.133 0.000 1.186 23 A CA 1.647 53.583 52.037 -0.169 0.000 0.624 23 A CB -1.198 17.660 19.000 -0.236 0.000 0.822 23 A HN 0.383 nan 8.150 nan 0.000 0.444 24 L N -0.959 120.136 121.223 -0.213 0.000 2.131 24 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 24 L C 2.867 179.723 176.870 -0.024 0.000 1.092 24 L CA 1.001 55.724 54.840 -0.194 0.000 0.759 24 L CB -0.425 41.288 42.059 -0.576 0.000 0.903 24 L HN 0.453 nan 8.230 nan 0.000 0.435 25 A N -0.422 122.339 122.820 -0.097 0.000 2.169 25 A HA 0.211 4.531 4.320 -0.000 0.000 0.212 25 A C 1.774 179.212 177.584 -0.243 0.000 1.153 25 A CA 0.730 52.623 52.037 -0.239 0.000 0.756 25 A CB -0.489 17.952 19.000 -0.931 0.000 0.813 25 A HN 0.498 nan 8.150 nan 0.000 0.471 26 G N -0.822 107.892 108.800 -0.144 0.000 2.249 26 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.273 26 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.273 26 G C 0.048 174.891 174.900 -0.096 0.000 1.036 26 G CA 0.640 45.687 45.100 -0.089 0.000 0.824 26 G HN 0.856 nan 8.290 nan 0.000 0.504 27 Q N 0.377 120.105 119.800 -0.120 0.000 2.340 27 Q HA 0.583 4.922 4.340 -0.000 0.000 0.259 27 Q C 0.451 176.477 176.000 0.043 0.000 0.964 27 Q CA -0.538 55.239 55.803 -0.043 0.000 0.900 27 Q CB 0.569 29.243 28.738 -0.107 0.000 1.228 27 Q HN 0.384 nan 8.270 nan 0.000 0.449 28 K N 3.263 123.678 120.400 0.025 0.000 2.355 28 K HA 0.262 4.582 4.320 -0.000 0.000 0.270 28 K C -0.752 175.804 176.600 -0.073 0.000 1.003 28 K CA -0.025 56.243 56.287 -0.032 0.000 0.957 28 K CB 0.433 32.909 32.500 -0.039 0.000 0.939 28 K HN 0.728 nan 8.250 nan 0.000 0.482 29 Y N -2.025 118.033 120.300 -0.404 0.000 2.638 29 Y HA 0.315 4.864 4.550 -0.000 0.000 0.335 29 Y C -1.139 174.551 175.900 -0.349 0.000 1.155 29 Y CA -1.327 56.450 58.100 -0.539 0.000 1.046 29 Y CB 1.166 38.940 38.460 -1.144 0.000 1.303 29 Y HN 0.492 nan 8.280 nan 0.000 0.460 30 E N 1.702 121.712 120.200 -0.316 0.000 2.115 30 E HA 0.137 4.487 4.350 -0.000 0.000 0.282 30 E C -1.488 175.022 176.600 -0.150 0.000 0.987 30 E CA -0.583 55.683 56.400 -0.223 0.000 0.797 30 E CB 0.708 30.397 29.700 -0.018 0.000 1.086 30 E HN 0.656 nan 8.360 nan 0.000 0.397 31 D N 4.397 124.645 120.400 -0.253 0.000 2.456 31 D HA 0.164 4.804 4.640 -0.000 0.000 0.219 31 D C -1.079 175.191 176.300 -0.050 0.000 1.126 31 D CA -0.422 53.536 54.000 -0.069 0.000 0.890 31 D CB 0.760 41.482 40.800 -0.129 0.000 1.025 31 D HN 0.088 nan 8.370 nan 0.000 0.511 32 V N 5.027 124.910 119.914 -0.052 0.000 2.432 32 V HA 0.462 4.582 4.120 -0.000 0.000 0.275 32 V C 0.455 176.408 176.094 -0.235 0.000 1.043 32 V CA -0.449 61.745 62.300 -0.176 0.000 0.925 32 V CB 1.161 32.836 31.823 -0.247 0.000 0.985 32 V HN 0.370 nan 8.190 nan 0.000 0.466 33 R N 4.009 124.351 120.500 -0.263 0.000 2.502 33 R HA 0.531 4.871 4.340 -0.000 0.000 0.300 33 R C -1.544 174.665 176.300 -0.152 0.000 0.984 33 R CA -0.492 55.509 56.100 -0.165 0.000 0.882 33 R CB 1.915 32.199 30.300 -0.027 0.000 1.180 33 R HN 0.672 nan 8.270 nan 0.000 0.444 34 Y N 1.061 121.387 120.300 0.044 0.000 2.360 34 Y HA 0.229 4.779 4.550 -0.000 0.000 0.337 34 Y C 1.244 177.277 175.900 0.222 0.000 1.039 34 Y CA -0.851 57.330 58.100 0.135 0.000 1.109 34 Y CB 2.047 40.620 38.460 0.188 0.000 1.201 34 Y HN 0.565 nan 8.280 nan 0.000 0.458 35 T N -1.264 113.516 114.554 0.377 0.000 2.802 35 T HA 0.084 4.434 4.350 -0.000 0.000 0.305 35 T C 0.910 175.868 174.700 0.429 0.000 1.053 35 T CA -0.298 61.940 62.100 0.230 0.000 1.058 35 T CB 0.407 69.370 68.868 0.159 0.000 0.988 35 T HN 0.621 nan 8.240 nan 0.000 0.539 36 F N -0.066 120.047 119.950 0.271 0.000 2.269 36 F HA -0.096 4.431 4.527 -0.000 0.000 0.301 36 F C 3.014 178.961 175.800 0.244 0.000 1.082 36 F CA 0.905 59.047 58.000 0.236 0.000 1.360 36 F CB -0.188 38.822 39.000 0.016 0.000 1.041 36 F HN 0.658 nan 8.300 nan 0.000 0.512 37 Q N 0.654 120.660 119.800 0.342 0.000 2.123 37 Q HA -0.231 4.108 4.340 -0.000 0.000 0.199 37 Q C 1.965 178.076 176.000 0.185 0.000 0.966 37 Q CA 1.536 57.468 55.803 0.216 0.000 0.845 37 Q CB 0.044 28.873 28.738 0.151 0.000 0.907 37 Q HN 0.279 nan 8.270 nan 0.000 0.439 38 E N -0.014 120.327 120.200 0.235 0.000 2.170 38 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 38 E C 1.486 178.151 176.600 0.109 0.000 0.981 38 E CA 0.909 57.411 56.400 0.171 0.000 0.830 38 E CB -0.568 29.281 29.700 0.248 0.000 0.775 38 E HN 0.587 nan 8.360 nan 0.000 0.470 39 W N 1.693 123.025 121.300 0.054 0.000 2.335 39 W HA -0.104 4.556 4.660 -0.000 0.000 0.311 39 W C -1.090 175.423 176.519 -0.010 0.000 1.213 39 W CA 1.344 58.666 57.345 -0.039 0.000 1.274 39 W CB -1.446 28.187 29.460 0.289 0.000 1.148 39 W HN 0.118 nan 8.180 nan 0.000 0.498 40 P HA -0.248 nan 4.420 nan 0.000 0.216 40 P C 1.311 178.243 177.300 -0.613 0.000 1.153 40 P CA 3.313 66.019 63.100 -0.655 0.000 0.858 40 P CB -0.466 31.084 31.700 -0.250 0.000 0.789 41 K N -1.714 118.394 120.400 -0.486 0.000 2.442 41 K HA -0.123 4.197 4.320 -0.000 0.000 0.198 41 K C 1.390 177.626 176.600 -0.607 0.000 1.042 41 K CA 1.282 57.275 56.287 -0.490 0.000 0.958 41 K CB -0.727 31.488 32.500 -0.475 0.000 0.766 41 K HN 0.298 nan 8.250 nan 0.000 0.474 42 H N 0.496 119.261 119.070 -0.509 0.000 2.551 42 H HA 0.137 4.693 4.556 -0.000 0.000 0.271 42 H C 1.337 176.380 175.328 -0.476 0.000 0.984 42 H CA 0.194 56.005 56.048 -0.395 0.000 1.164 42 H CB 0.518 30.086 29.762 -0.324 0.000 1.437 42 H HN 0.290 nan 8.280 nan 0.000 0.550 43 K N 1.256 121.233 120.400 -0.704 0.000 2.044 43 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 43 K C 1.014 177.530 176.600 -0.140 0.000 1.049 43 K CA 1.917 57.859 56.287 -0.575 0.000 0.927 43 K CB 0.192 32.387 32.500 -0.507 0.000 0.713 43 K HN 0.047 nan 8.250 nan 0.000 0.443 44 D N 0.552 120.874 120.400 -0.131 0.000 2.350 44 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 44 D C 1.199 177.494 176.300 -0.009 0.000 0.968 44 D CA 0.802 54.771 54.000 -0.052 0.000 0.894 44 D CB 0.038 40.798 40.800 -0.066 0.000 0.909 44 D HN 0.413 nan 8.370 nan 0.000 0.520 45 E N -0.596 119.615 120.200 0.018 0.000 2.338 45 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 45 E C 0.324 176.969 176.600 0.075 0.000 1.007 45 E CA 0.483 56.922 56.400 0.065 0.000 0.849 45 E CB 0.184 29.962 29.700 0.131 0.000 0.774 45 E HN 0.177 nan 8.360 nan 0.000 0.506 46 M N -0.067 119.592 119.600 0.098 0.000 2.363 46 M HA 0.208 4.688 4.480 -0.000 0.000 0.343 46 M C -1.909 174.390 176.300 -0.001 0.000 1.165 46 M CA -3.115 52.250 55.300 0.108 0.000 1.046 46 M CB 0.386 33.144 32.600 0.262 0.000 1.648 46 M HN -0.281 nan 8.290 nan 0.000 0.452 47 P HA -0.113 nan 4.420 nan 0.000 0.216 47 P C 0.331 177.298 177.300 -0.556 0.000 1.154 47 P CA 1.768 64.597 63.100 -0.453 0.000 0.865 47 P CB 0.095 31.361 31.700 -0.722 0.000 0.789 48 F N -2.996 117.012 119.950 0.097 0.000 2.735 48 F HA 0.444 4.971 4.527 -0.000 0.000 0.304 48 F C 1.437 177.316 175.800 0.131 0.000 1.119 48 F CA -0.182 57.877 58.000 0.097 0.000 1.280 48 F CB -0.048 39.006 39.000 0.090 0.000 0.994 48 F HN -0.088 nan 8.300 nan 0.000 0.520 49 G N 0.849 109.797 108.800 0.247 0.000 2.203 49 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.263 49 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.263 49 G C -0.008 175.162 174.900 0.449 0.000 1.012 49 G CA 0.248 45.505 45.100 0.262 0.000 0.749 49 G HN 0.450 nan 8.290 nan 0.000 0.512 50 Q N -1.090 118.983 119.800 0.455 0.000 2.544 50 Q HA 0.755 5.095 4.340 -0.000 0.000 0.291 50 Q C 0.100 176.234 176.000 0.224 0.000 1.068 50 Q CA -0.906 55.141 55.803 0.406 0.000 0.785 50 Q CB 2.278 31.197 28.738 0.302 0.000 1.481 50 Q HN 0.615 nan 8.270 nan 0.000 0.430 51 I N -1.846 118.690 120.570 -0.057 0.000 2.892 51 I HA 0.693 4.862 4.170 -0.000 0.000 0.306 51 I C -2.600 173.614 176.117 0.162 0.000 1.078 51 I CA -2.610 58.647 61.300 -0.071 0.000 1.032 51 I CB 1.958 39.668 38.000 -0.482 0.000 1.229 51 I HN 0.373 nan 8.210 nan 0.000 0.435 52 P HA 0.325 nan 4.420 nan 0.000 0.276 52 P C -0.929 176.425 177.300 0.091 0.000 1.244 52 P CA -0.305 62.871 63.100 0.127 0.000 0.801 52 P CB 2.060 33.723 31.700 -0.061 0.000 1.006 53 V N 2.508 122.477 119.914 0.091 0.000 2.686 53 V HA 0.245 4.365 4.120 -0.000 0.000 0.306 53 V C -0.067 176.082 176.094 0.092 0.000 1.065 53 V CA -0.808 61.548 62.300 0.093 0.000 0.894 53 V CB 1.910 33.799 31.823 0.111 0.000 1.004 53 V HN 0.455 nan 8.190 nan 0.000 0.424 54 L N 4.077 125.352 121.223 0.087 0.000 2.334 54 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 54 L C -0.043 176.902 176.870 0.125 0.000 1.075 54 L CA 0.503 55.420 54.840 0.129 0.000 0.804 54 L CB 1.294 43.439 42.059 0.143 0.000 1.174 54 L HN 0.709 nan 8.230 nan 0.000 0.438 55 E N 3.587 123.882 120.200 0.158 0.000 2.158 55 E HA 0.274 4.624 4.350 -0.000 0.000 0.271 55 E C -1.284 175.423 176.600 0.178 0.000 0.911 55 E CA -0.444 56.038 56.400 0.136 0.000 0.767 55 E CB 1.530 31.302 29.700 0.120 0.000 1.120 55 E HN 0.564 nan 8.360 nan 0.000 0.405 56 E N 3.576 123.856 120.200 0.133 0.000 2.129 56 E HA 0.088 4.437 4.350 -0.000 0.000 0.268 56 E C -1.014 175.582 176.600 -0.005 0.000 0.900 56 E CA -0.502 55.930 56.400 0.054 0.000 0.755 56 E CB 0.503 30.309 29.700 0.177 0.000 1.117 56 E HN 0.405 nan 8.360 nan 0.000 0.410 57 D N 3.833 124.211 120.400 -0.036 0.000 2.701 57 D HA -0.211 4.428 4.640 -0.000 0.000 0.235 57 D C 0.746 177.054 176.300 0.013 0.000 1.155 57 D CA 1.674 55.669 54.000 -0.007 0.000 0.649 57 D CB -1.318 39.465 40.800 -0.029 0.000 1.050 57 D HN 0.960 nan 8.370 nan 0.000 0.425 58 G N -0.915 107.908 108.800 0.039 0.000 2.184 58 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.264 58 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.264 58 G C 0.245 175.159 174.900 0.023 0.000 0.975 58 G CA 0.621 45.741 45.100 0.034 0.000 0.642 58 G HN 0.498 nan 8.290 nan 0.000 0.536 59 K N 0.966 121.375 120.400 0.016 0.000 2.248 59 K HA 0.431 4.751 4.320 -0.000 0.000 0.281 59 K C 0.393 176.992 176.600 -0.001 0.000 1.054 59 K CA -0.351 55.934 56.287 -0.004 0.000 0.903 59 K CB 1.111 33.598 32.500 -0.021 0.000 1.077 59 K HN 0.374 nan 8.250 nan 0.000 0.474 60 Q N 2.057 121.850 119.800 -0.012 0.000 2.288 60 Q HA 0.296 4.636 4.340 -0.000 0.000 0.254 60 Q C -0.931 175.044 176.000 -0.042 0.000 0.932 60 Q CA -0.585 55.213 55.803 -0.009 0.000 0.902 60 Q CB 0.997 29.727 28.738 -0.014 0.000 1.203 60 Q HN 0.269 nan 8.270 nan 0.000 0.415 61 L N 2.140 123.347 121.223 -0.027 0.000 2.406 61 L HA 0.633 4.972 4.340 -0.000 0.000 0.270 61 L C -1.140 175.743 176.870 0.020 0.000 0.982 61 L CA -0.203 54.612 54.840 -0.042 0.000 0.843 61 L CB 1.277 43.268 42.059 -0.113 0.000 1.225 61 L HN 0.712 nan 8.230 nan 0.000 0.412 62 A N 3.413 126.270 122.820 0.062 0.000 2.239 62 A HA 0.802 5.122 4.320 -0.000 0.000 0.303 62 A C -0.659 177.040 177.584 0.192 0.000 1.114 62 A CA -0.184 51.946 52.037 0.155 0.000 0.871 62 A CB 0.431 19.577 19.000 0.244 0.000 1.201 62 A HN 0.750 nan 8.150 nan 0.000 0.506 63 Q N -0.863 119.061 119.800 0.207 0.000 2.698 63 Q HA -0.133 4.207 4.340 -0.000 0.000 0.196 63 Q C 1.013 177.074 176.000 0.101 0.000 1.408 63 Q CA 0.746 56.650 55.803 0.168 0.000 0.519 63 Q CB -1.673 27.166 28.738 0.169 0.000 0.672 63 Q HN 1.449 nan 8.270 nan 0.000 0.319 64 S N 1.316 117.052 115.700 0.060 0.000 2.374 64 S HA -0.169 4.300 4.470 -0.000 0.000 0.227 64 S C 1.423 175.913 174.600 -0.183 0.000 1.037 64 S CA 1.896 60.032 58.200 -0.107 0.000 1.024 64 S CB -0.252 62.821 63.200 -0.213 0.000 0.861 64 S HN 0.482 nan 8.310 nan 0.000 0.456 65 F N 2.346 122.295 119.950 -0.002 0.000 2.259 65 F HA 0.292 4.819 4.527 -0.000 0.000 0.298 65 F C 2.826 178.569 175.800 -0.096 0.000 1.088 65 F CA 0.443 58.427 58.000 -0.027 0.000 1.358 65 F CB -0.821 38.212 39.000 0.055 0.000 1.040 65 F HN 0.321 nan 8.300 nan 0.000 0.505 66 A N 0.573 123.464 122.820 0.118 0.000 1.873 66 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 66 A C 2.205 179.784 177.584 -0.008 0.000 1.186 66 A CA 1.542 53.609 52.037 0.050 0.000 0.616 66 A CB -1.042 18.000 19.000 0.070 0.000 0.823 66 A HN 0.349 nan 8.150 nan 0.000 0.442 67 I N -0.088 120.464 120.570 -0.031 0.000 2.179 67 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 67 I C 2.992 179.011 176.117 -0.164 0.000 1.088 67 I CA 1.185 62.451 61.300 -0.057 0.000 1.357 67 I CB -0.396 37.562 38.000 -0.069 0.000 1.051 67 I HN 0.344 nan 8.210 nan 0.000 0.409 68 A N 0.629 123.282 122.820 -0.279 0.000 1.908 68 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 68 A C 2.463 179.693 177.584 -0.590 0.000 1.181 68 A CA 1.982 53.749 52.037 -0.450 0.000 0.627 68 A CB -0.687 18.006 19.000 -0.512 0.000 0.818 68 A HN 0.368 nan 8.150 nan 0.000 0.445 69 R N -2.160 118.001 120.500 -0.564 0.000 2.066 69 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 69 R C 2.108 178.269 176.300 -0.232 0.000 1.131 69 R CA 1.768 57.580 56.100 -0.480 0.000 0.955 69 R CB -0.552 29.606 30.300 -0.237 0.000 0.851 69 R HN 0.580 nan 8.270 nan 0.000 0.432 70 Y N 1.460 121.609 120.300 -0.253 0.000 2.081 70 Y HA -0.272 4.277 4.550 -0.000 0.000 0.280 70 Y C 1.857 177.572 175.900 -0.309 0.000 1.163 70 Y CA 2.072 60.042 58.100 -0.217 0.000 1.135 70 Y CB -0.489 37.875 38.460 -0.160 0.000 0.970 70 Y HN 0.054 nan 8.280 nan 0.000 0.498 71 L N -1.149 119.777 121.223 -0.494 0.000 2.093 71 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 71 L C 2.534 179.079 176.870 -0.541 0.000 1.085 71 L CA 1.347 55.748 54.840 -0.730 0.000 0.755 71 L CB -0.735 40.935 42.059 -0.648 0.000 0.904 71 L HN 0.102 nan 8.230 nan 0.000 0.435 72 S N -0.329 115.188 115.700 -0.305 0.000 2.368 72 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 72 S C 2.087 176.594 174.600 -0.155 0.000 1.030 72 S CA 1.085 59.243 58.200 -0.070 0.000 0.999 72 S CB -0.168 63.043 63.200 0.018 0.000 0.844 72 S HN 0.349 nan 8.310 nan 0.000 0.459 73 R N 1.136 121.493 120.500 -0.239 0.000 2.081 73 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 73 R C 2.442 178.545 176.300 -0.328 0.000 1.131 73 R CA 1.261 57.224 56.100 -0.230 0.000 0.960 73 R CB -0.226 29.961 30.300 -0.188 0.000 0.856 73 R HN 0.307 nan 8.270 nan 0.000 0.436 74 K N 0.087 120.152 120.400 -0.558 0.000 2.097 74 K HA -0.096 4.223 4.320 -0.000 0.000 0.205 74 K C 1.220 177.543 176.600 -0.460 0.000 1.050 74 K CA 1.309 57.201 56.287 -0.659 0.000 0.938 74 K CB 0.130 31.940 32.500 -1.150 0.000 0.718 74 K HN 0.165 nan 8.250 nan 0.000 0.442 75 F N -0.907 118.871 119.950 -0.285 0.000 2.678 75 F HA 0.234 4.760 4.527 -0.000 0.000 0.305 75 F C 0.990 176.351 175.800 -0.731 0.000 1.090 75 F CA -0.053 57.740 58.000 -0.345 0.000 1.272 75 F CB 1.412 40.319 39.000 -0.155 0.000 1.060 75 F HN 0.229 nan 8.300 nan 0.000 0.576 76 G N 0.577 109.083 108.800 -0.490 0.000 2.140 76 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.211 76 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.211 76 G C -0.113 174.343 174.900 -0.740 0.000 1.013 76 G CA -0.348 44.399 45.100 -0.587 0.000 0.705 76 G HN 0.310 nan 8.290 nan 0.000 0.508 77 F N -0.318 119.630 119.950 -0.004 0.000 2.764 77 F HA 0.625 5.152 4.527 -0.000 0.000 0.310 77 F C 1.606 177.450 175.800 0.073 0.000 1.124 77 F CA -0.042 57.960 58.000 0.003 0.000 1.252 77 F CB 0.456 39.455 39.000 -0.001 0.000 1.010 77 F HN 0.285 nan 8.300 nan 0.000 0.518 78 A N -0.091 122.818 122.820 0.148 0.000 2.252 78 A HA 0.649 4.969 4.320 -0.000 0.000 0.213 78 A C 1.190 178.841 177.584 0.113 0.000 1.188 78 A CA 0.495 52.650 52.037 0.195 0.000 0.863 78 A CB -0.250 18.807 19.000 0.095 0.000 0.893 78 A HN 0.529 nan 8.150 nan 0.000 0.495 79 G N -0.845 107.988 108.800 0.054 0.000 2.465 79 G HA2 0.014 3.974 3.960 -0.000 0.000 0.681 79 G HA3 0.014 3.974 3.960 -0.000 0.000 0.681 79 G C 0.078 174.987 174.900 0.016 0.000 1.340 79 G CA 0.041 45.160 45.100 0.032 0.000 0.884 79 G HN 0.306 nan 8.290 nan 0.000 0.650 80 K N -0.950 119.464 120.400 0.024 0.000 2.284 80 K HA 0.296 4.616 4.320 -0.000 0.000 0.198 80 K C 1.223 177.837 176.600 0.024 0.000 1.048 80 K CA 1.617 57.912 56.287 0.014 0.000 0.987 80 K CB 0.141 32.654 32.500 0.021 0.000 0.800 80 K HN 1.080 nan 8.250 nan 0.000 0.486 81 T N -3.309 111.274 114.554 0.048 0.000 2.896 81 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 81 T C -2.471 172.275 174.700 0.076 0.000 1.108 81 T CA -2.007 60.130 62.100 0.063 0.000 1.004 81 T CB 1.747 70.668 68.868 0.089 0.000 1.159 81 T HN -0.278 nan 8.240 nan 0.000 0.499 82 P HA -0.021 nan 4.420 nan 0.000 0.216 82 P C 1.126 178.486 177.300 0.099 0.000 1.153 82 P CA 0.767 63.913 63.100 0.077 0.000 0.858 82 P CB -0.088 31.660 31.700 0.080 0.000 0.789 83 F N 0.485 120.450 119.950 0.025 0.000 2.186 83 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 83 F C 2.341 178.165 175.800 0.040 0.000 1.090 83 F CA 1.464 59.482 58.000 0.031 0.000 1.307 83 F CB -0.320 38.696 39.000 0.027 0.000 1.019 83 F HN -0.085 nan 8.300 nan 0.000 0.489 84 E N 0.069 120.368 120.200 0.166 0.000 2.106 84 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 84 E C 2.025 178.630 176.600 0.008 0.000 0.984 84 E CA 1.356 57.812 56.400 0.094 0.000 0.806 84 E CB -0.140 29.626 29.700 0.109 0.000 0.750 84 E HN 0.530 nan 8.360 nan 0.000 0.458 85 E N 0.079 120.285 120.200 0.010 0.000 2.118 85 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 85 E C 2.002 178.581 176.600 -0.036 0.000 0.992 85 E CA 0.983 57.388 56.400 0.009 0.000 0.804 85 E CB -0.132 29.583 29.700 0.024 0.000 0.741 85 E HN 0.344 nan 8.360 nan 0.000 0.458 86 A N 1.063 123.805 122.820 -0.129 0.000 1.898 86 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 86 A C 2.184 179.639 177.584 -0.215 0.000 1.181 86 A CA 0.898 52.810 52.037 -0.208 0.000 0.620 86 A CB -0.546 18.222 19.000 -0.387 0.000 0.819 86 A HN 0.122 nan 8.150 nan 0.000 0.442 87 L N -0.494 120.588 121.223 -0.236 0.000 2.046 87 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 87 L C 2.552 179.374 176.870 -0.080 0.000 1.077 87 L CA 1.088 55.869 54.840 -0.099 0.000 0.747 87 L CB -0.585 41.496 42.059 0.036 0.000 0.896 87 L HN 0.249 nan 8.230 nan 0.000 0.432 88 V N -0.031 119.833 119.914 -0.084 0.000 2.287 88 V HA -0.335 3.784 4.120 -0.000 0.000 0.248 88 V C 2.143 178.135 176.094 -0.170 0.000 1.053 88 V CA 2.098 64.305 62.300 -0.155 0.000 1.027 88 V CB -0.579 31.157 31.823 -0.146 0.000 0.646 88 V HN 0.451 nan 8.190 nan 0.000 0.447 89 D N 0.399 120.770 120.400 -0.049 0.000 2.123 89 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 89 D C 2.440 178.706 176.300 -0.056 0.000 0.992 89 D CA 1.901 55.914 54.000 0.022 0.000 0.833 89 D CB -0.445 40.375 40.800 0.033 0.000 0.954 89 D HN 0.609 nan 8.370 nan 0.000 0.455 90 S N -0.000 115.640 115.700 -0.100 0.000 2.368 90 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 90 S C 2.216 176.717 174.600 -0.166 0.000 1.030 90 S CA 1.057 59.188 58.200 -0.116 0.000 0.999 90 S CB -0.666 62.481 63.200 -0.088 0.000 0.844 90 S HN 0.111 nan 8.310 nan 0.000 0.459 91 V N 2.577 122.338 119.914 -0.255 0.000 2.343 91 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 91 V C 3.189 179.240 176.094 -0.072 0.000 1.051 91 V CA 1.654 63.772 62.300 -0.304 0.000 1.036 91 V CB -1.516 30.032 31.823 -0.458 0.000 0.654 91 V HN 0.687 nan 8.190 nan 0.000 0.451 92 A N -0.293 122.490 122.820 -0.062 0.000 1.933 92 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 92 A C 1.986 179.571 177.584 0.001 0.000 1.175 92 A CA 2.037 54.141 52.037 0.111 0.000 0.628 92 A CB -0.575 18.568 19.000 0.239 0.000 0.814 92 A HN 0.524 nan 8.150 nan 0.000 0.444 93 D N -1.141 119.191 120.400 -0.114 0.000 2.144 93 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 93 D C 2.098 178.318 176.300 -0.132 0.000 0.978 93 D CA 1.501 55.379 54.000 -0.202 0.000 0.833 93 D CB -0.257 40.446 40.800 -0.161 0.000 0.961 93 D HN 0.495 nan 8.370 nan 0.000 0.470 94 Q N -0.453 119.318 119.800 -0.048 0.000 2.050 94 Q HA -0.193 4.146 4.340 -0.000 0.000 0.202 94 Q C 2.009 178.011 176.000 0.002 0.000 0.980 94 Q CA 1.287 57.102 55.803 0.020 0.000 0.840 94 Q CB -0.632 28.164 28.738 0.098 0.000 0.898 94 Q HN 0.425 nan 8.270 nan 0.000 0.424 95 Y N 0.971 121.260 120.300 -0.018 0.000 2.114 95 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 95 Y C 2.135 177.949 175.900 -0.144 0.000 1.165 95 Y CA 2.455 60.449 58.100 -0.175 0.000 1.148 95 Y CB -0.254 38.306 38.460 0.167 0.000 0.972 95 Y HN 0.146 nan 8.280 nan 0.000 0.504 96 K N -0.098 120.211 120.400 -0.153 0.000 2.097 96 K HA -0.205 4.114 4.320 -0.000 0.000 0.206 96 K C 1.639 178.069 176.600 -0.285 0.000 1.049 96 K CA 1.942 58.065 56.287 -0.274 0.000 0.933 96 K CB -0.255 31.932 32.500 -0.521 0.000 0.717 96 K HN 0.333 nan 8.250 nan 0.000 0.442 97 D N -0.203 120.054 120.400 -0.238 0.000 2.097 97 D HA -0.201 4.438 4.640 -0.000 0.000 0.195 97 D C 1.703 177.872 176.300 -0.219 0.000 0.989 97 D CA 1.147 55.036 54.000 -0.185 0.000 0.827 97 D CB -0.460 40.270 40.800 -0.116 0.000 0.966 97 D HN 0.320 nan 8.370 nan 0.000 0.456 98 Y N 1.594 121.610 120.300 -0.472 0.000 2.128 98 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 98 Y C 2.066 177.666 175.900 -0.500 0.000 1.154 98 Y CA 1.246 59.006 58.100 -0.566 0.000 1.149 98 Y CB -0.325 37.463 38.460 -1.120 0.000 0.976 98 Y HN -0.134 nan 8.280 nan 0.000 0.505 99 I N 1.415 121.497 120.570 -0.813 0.000 2.208 99 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 99 I C 2.463 178.336 176.117 -0.406 0.000 1.097 99 I CA 1.727 62.610 61.300 -0.694 0.000 1.363 99 I CB -1.652 36.012 38.000 -0.560 0.000 1.051 99 I HN 0.521 nan 8.210 nan 0.000 0.413 100 N N 1.084 119.602 118.700 -0.302 0.000 2.120 100 N HA -0.256 4.484 4.740 -0.000 0.000 0.188 100 N C 1.901 177.297 175.510 -0.191 0.000 1.024 100 N CA 1.530 54.466 53.050 -0.190 0.000 0.852 100 N CB 0.058 38.458 38.487 -0.145 0.000 1.003 100 N HN 0.466 nan 8.380 nan 0.000 0.424 101 E N 0.725 120.783 120.200 -0.236 0.000 2.085 101 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 101 E C 1.909 178.376 176.600 -0.223 0.000 0.994 101 E CA 1.451 57.730 56.400 -0.203 0.000 0.801 101 E CB -0.158 29.433 29.700 -0.182 0.000 0.743 101 E HN 0.651 nan 8.360 nan 0.000 0.453 102 I N -2.017 118.346 120.570 -0.345 0.000 3.810 102 I HA 0.168 4.338 4.170 -0.000 0.000 0.322 102 I C 2.041 178.111 176.117 -0.079 0.000 1.288 102 I CA -0.188 60.968 61.300 -0.239 0.000 1.143 102 I CB 0.030 37.801 38.000 -0.381 0.000 1.012 102 I HN -0.056 nan 8.210 nan 0.000 0.423 103 R N 2.224 122.662 120.500 -0.102 0.000 2.119 103 R HA -0.131 4.209 4.340 -0.000 0.000 0.246 103 R C -0.527 175.764 176.300 -0.015 0.000 1.146 103 R CA 2.364 58.434 56.100 -0.049 0.000 0.962 103 R CB -1.305 28.959 30.300 -0.061 0.000 0.863 103 R HN 0.325 nan 8.270 nan 0.000 0.442 104 P HA -0.184 nan 4.420 nan 0.000 0.216 104 P C 0.683 178.004 177.300 0.035 0.000 1.150 104 P CA 1.212 64.312 63.100 0.001 0.000 0.837 104 P CB -0.231 31.472 31.700 0.006 0.000 0.786 105 Y N 0.301 120.584 120.300 -0.028 0.000 2.200 105 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 105 Y C 2.022 177.946 175.900 0.040 0.000 1.137 105 Y CA 1.425 59.536 58.100 0.020 0.000 1.163 105 Y CB -0.934 37.548 38.460 0.037 0.000 0.988 105 Y HN -0.225 nan 8.280 nan 0.000 0.518 106 L N -0.085 121.167 121.223 0.050 0.000 2.093 106 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 106 L C 2.551 179.340 176.870 -0.135 0.000 1.085 106 L CA 1.414 56.244 54.840 -0.017 0.000 0.755 106 L CB -0.509 41.617 42.059 0.111 0.000 0.904 106 L HN 0.136 nan 8.230 nan 0.000 0.435 107 R N -0.566 119.858 120.500 -0.126 0.000 2.096 107 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 107 R C 2.269 178.452 176.300 -0.196 0.000 1.127 107 R CA 1.063 57.057 56.100 -0.178 0.000 0.968 107 R CB -0.493 29.722 30.300 -0.143 0.000 0.861 107 R HN 0.159 nan 8.270 nan 0.000 0.440 108 V N 0.427 120.232 119.914 -0.181 0.000 2.261 108 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 108 V C 2.291 178.271 176.094 -0.189 0.000 1.047 108 V CA 1.720 63.918 62.300 -0.168 0.000 1.015 108 V CB -0.323 31.417 31.823 -0.138 0.000 0.642 108 V HN 0.131 nan 8.190 nan 0.000 0.446 109 V N 0.299 120.040 119.914 -0.289 0.000 2.407 109 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 109 V C 2.573 178.611 176.094 -0.093 0.000 1.055 109 V CA 1.902 64.080 62.300 -0.203 0.000 1.049 109 V CB -1.032 30.626 31.823 -0.274 0.000 0.662 109 V HN 0.571 nan 8.190 nan 0.000 0.455 110 A N -0.665 122.046 122.820 -0.181 0.000 2.168 110 A HA 0.278 4.597 4.320 -0.000 0.000 0.215 110 A C 2.086 179.584 177.584 -0.144 0.000 1.152 110 A CA 1.275 53.105 52.037 -0.346 0.000 0.716 110 A CB -0.583 17.954 19.000 -0.772 0.000 0.794 110 A HN 1.243 nan 8.150 nan 0.000 0.465 111 G N -2.266 106.474 108.800 -0.101 0.000 2.157 111 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 111 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 111 G C 0.908 175.745 174.900 -0.104 0.000 0.979 111 G CA 0.545 45.627 45.100 -0.031 0.000 0.650 111 G HN 0.618 nan 8.290 nan 0.000 0.529 112 V N -0.026 119.733 119.914 -0.258 0.000 2.379 112 V HA 0.116 4.236 4.120 -0.000 0.000 0.245 112 V C 1.230 177.188 176.094 -0.226 0.000 1.044 112 V CA 2.101 64.171 62.300 -0.384 0.000 1.036 112 V CB -0.124 31.398 31.823 -0.503 0.000 0.664 112 V HN 0.431 nan 8.190 nan 0.000 0.453 113 D N -1.064 119.235 120.400 -0.168 0.000 2.299 113 D HA 0.434 5.073 4.640 -0.000 0.000 0.243 113 D C -0.301 175.950 176.300 -0.080 0.000 0.982 113 D CA -0.402 53.531 54.000 -0.112 0.000 0.924 113 D CB 1.206 41.947 40.800 -0.098 0.000 1.238 113 D HN 0.240 nan 8.370 nan 0.000 0.484 114 Q N 0.080 119.847 119.800 -0.055 0.000 2.288 114 Q HA 0.621 4.961 4.340 -0.000 0.000 0.254 114 Q C 0.134 176.117 176.000 -0.027 0.000 0.932 114 Q CA -0.383 55.399 55.803 -0.035 0.000 0.902 114 Q CB 1.585 30.308 28.738 -0.024 0.000 1.203 114 Q HN 0.606 nan 8.270 nan 0.000 0.415 115 G N 1.304 110.094 108.800 -0.016 0.000 2.316 115 G HA2 0.077 4.037 3.960 -0.000 0.000 0.296 115 G HA3 0.077 4.037 3.960 -0.000 0.000 0.296 115 G C -2.057 172.853 174.900 0.017 0.000 1.399 115 G CA -0.797 44.303 45.100 -0.001 0.000 0.833 115 G HN 0.521 nan 8.290 nan 0.000 0.565 116 D N 0.464 120.889 120.400 0.041 0.000 2.412 116 D HA 0.506 5.146 4.640 -0.000 0.000 0.224 116 D C -1.339 175.032 176.300 0.119 0.000 1.093 116 D CA -2.105 51.939 54.000 0.073 0.000 0.850 116 D CB 2.112 42.952 40.800 0.068 0.000 1.046 116 D HN -0.047 nan 8.370 nan 0.000 0.507 117 P HA -0.130 nan 4.420 nan 0.000 0.215 117 P C 1.139 178.676 177.300 0.393 0.000 1.153 117 P CA 0.897 64.163 63.100 0.276 0.000 0.853 117 P CB 0.404 32.278 31.700 0.290 0.000 0.788 118 E N 0.085 120.468 120.200 0.305 0.000 2.077 118 E HA -0.242 4.107 4.350 -0.000 0.000 0.193 118 E C 2.081 178.698 176.600 0.029 0.000 0.989 118 E CA 1.187 57.609 56.400 0.037 0.000 0.800 118 E CB -0.178 29.620 29.700 0.163 0.000 0.746 118 E HN 0.061 nan 8.360 nan 0.000 0.452 119 K N 0.269 120.719 120.400 0.083 0.000 2.026 119 K HA -0.136 4.183 4.320 -0.000 0.000 0.208 119 K C 2.218 178.850 176.600 0.054 0.000 1.048 119 K CA 1.169 57.489 56.287 0.054 0.000 0.929 119 K CB -0.071 32.459 32.500 0.051 0.000 0.713 119 K HN 0.142 nan 8.250 nan 0.000 0.439 120 L N 0.174 121.473 121.223 0.127 0.000 2.093 120 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 120 L C 2.305 179.219 176.870 0.073 0.000 1.085 120 L CA 0.909 55.840 54.840 0.151 0.000 0.755 120 L CB -0.434 41.796 42.059 0.286 0.000 0.904 120 L HN 0.219 nan 8.230 nan 0.000 0.435 121 F N 0.991 120.887 119.950 -0.090 0.000 2.069 121 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 121 F C 2.486 178.084 175.800 -0.337 0.000 1.113 121 F CA 1.758 59.487 58.000 -0.450 0.000 1.214 121 F CB -0.140 38.388 39.000 -0.786 0.000 0.978 121 F HN -0.150 nan 8.300 nan 0.000 0.474 122 K N -0.000 120.248 120.400 -0.252 0.000 2.026 122 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 122 K C 2.015 178.469 176.600 -0.244 0.000 1.048 122 K CA 2.038 58.167 56.287 -0.263 0.000 0.929 122 K CB -0.256 32.199 32.500 -0.075 0.000 0.713 122 K HN 0.439 nan 8.250 nan 0.000 0.439 123 E N -0.078 120.030 120.200 -0.154 0.000 2.230 123 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 123 E C 1.658 178.180 176.600 -0.130 0.000 0.987 123 E CA 0.563 56.896 56.400 -0.112 0.000 0.841 123 E CB 0.268 29.934 29.700 -0.057 0.000 0.783 123 E HN 0.091 nan 8.360 nan 0.000 0.481 124 L N -0.208 120.918 121.223 -0.161 0.000 2.519 124 L HA 0.182 4.521 4.340 -0.000 0.000 0.194 124 L C 1.820 178.550 176.870 -0.233 0.000 1.072 124 L CA 0.693 55.442 54.840 -0.152 0.000 0.845 124 L CB -0.166 41.841 42.059 -0.087 0.000 1.138 124 L HN 0.029 nan 8.230 nan 0.000 0.487 125 L N -0.801 120.201 121.223 -0.369 0.000 2.027 125 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 125 L C 2.361 178.962 176.870 -0.447 0.000 1.074 125 L CA 1.411 55.986 54.840 -0.441 0.000 0.745 125 L CB -0.192 41.478 42.059 -0.648 0.000 0.898 125 L HN 0.294 nan 8.230 nan 0.000 0.433 126 L N -0.212 120.636 121.223 -0.624 0.000 2.012 126 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 126 L C -0.262 176.446 176.870 -0.269 0.000 1.073 126 L CA 1.566 56.113 54.840 -0.488 0.000 0.748 126 L CB -1.879 39.889 42.059 -0.485 0.000 0.891 126 L HN 0.288 nan 8.230 nan 0.000 0.431 127 P HA -0.096 nan 4.420 nan 0.000 0.217 127 P C 1.403 178.646 177.300 -0.096 0.000 1.151 127 P CA 1.484 64.511 63.100 -0.122 0.000 0.828 127 P CB 0.007 31.647 31.700 -0.100 0.000 0.788 128 A N 1.063 123.829 122.820 -0.090 0.000 1.902 128 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 128 A C 2.234 179.842 177.584 0.040 0.000 1.181 128 A CA 2.202 54.252 52.037 0.020 0.000 0.623 128 A CB -1.009 18.003 19.000 0.019 0.000 0.818 128 A HN 0.179 nan 8.150 nan 0.000 0.443 129 R N -0.342 120.071 120.500 -0.145 0.000 2.193 129 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 129 R C 1.519 177.379 176.300 -0.734 0.000 1.055 129 R CA 1.326 57.027 56.100 -0.664 0.000 0.995 129 R CB -0.537 29.118 30.300 -1.075 0.000 0.893 129 R HN 0.403 nan 8.270 nan 0.000 0.459 130 E N 1.656 121.658 120.200 -0.330 0.000 2.058 130 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 130 E C 1.471 178.003 176.600 -0.114 0.000 0.997 130 E CA 1.513 57.859 56.400 -0.090 0.000 0.801 130 E CB 0.006 29.720 29.700 0.022 0.000 0.746 130 E HN 0.512 nan 8.360 nan 0.000 0.450 131 K N -0.328 120.000 120.400 -0.120 0.000 2.001 131 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 131 K C 2.185 178.672 176.600 -0.189 0.000 1.048 131 K CA 1.248 57.443 56.287 -0.153 0.000 0.932 131 K CB -0.394 32.120 32.500 0.023 0.000 0.715 131 K HN 0.085 nan 8.250 nan 0.000 0.437 132 F N 0.708 120.536 119.950 -0.202 0.000 2.102 132 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 132 F C 1.813 177.586 175.800 -0.045 0.000 1.105 132 F CA 1.159 59.103 58.000 -0.093 0.000 1.239 132 F CB 0.001 38.756 39.000 -0.410 0.000 0.991 132 F HN -0.088 nan 8.300 nan 0.000 0.474 133 F N 1.238 120.758 119.950 -0.716 0.000 2.269 133 F HA 0.007 4.534 4.527 -0.000 0.000 0.301 133 F C 2.592 178.053 175.800 -0.564 0.000 1.082 133 F CA 0.769 58.222 58.000 -0.911 0.000 1.360 133 F CB -1.807 36.287 39.000 -1.510 0.000 1.041 133 F HN 0.084 nan 8.300 nan 0.000 0.512 134 G N -0.809 107.857 108.800 -0.223 0.000 2.408 134 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 134 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 134 G C 1.704 176.521 174.900 -0.138 0.000 1.150 134 G CA 0.393 45.444 45.100 -0.083 0.000 0.776 134 G HN 0.327 nan 8.290 nan 0.000 0.542 135 F N 0.219 120.172 119.950 0.005 0.000 2.206 135 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 135 F C 2.885 178.721 175.800 0.060 0.000 1.090 135 F CA 0.425 58.462 58.000 0.062 0.000 1.323 135 F CB -0.122 38.935 39.000 0.095 0.000 1.028 135 F HN -0.025 nan 8.300 nan 0.000 0.492 136 M N 0.550 120.126 119.600 -0.041 0.000 2.117 136 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 136 M C 2.001 178.290 176.300 -0.019 0.000 1.065 136 M CA 1.578 56.781 55.300 -0.161 0.000 1.114 136 M CB -1.151 31.129 32.600 -0.534 0.000 1.361 136 M HN 0.103 nan 8.290 nan 0.000 0.408 137 K N 0.139 120.537 120.400 -0.004 0.000 2.074 137 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 137 K C 2.149 178.795 176.600 0.077 0.000 1.048 137 K CA 1.425 57.744 56.287 0.054 0.000 0.926 137 K CB -0.152 32.415 32.500 0.113 0.000 0.713 137 K HN 0.291 nan 8.250 nan 0.000 0.444 138 K N -0.136 120.336 120.400 0.120 0.000 2.032 138 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 138 K C 2.018 178.619 176.600 0.001 0.000 1.048 138 K CA 1.618 57.951 56.287 0.076 0.000 0.927 138 K CB -0.149 32.439 32.500 0.146 0.000 0.712 138 K HN 0.015 nan 8.250 nan 0.000 0.441 139 F N 0.592 120.551 119.950 0.014 0.000 2.146 139 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 139 F C 2.016 177.814 175.800 -0.003 0.000 1.096 139 F CA 0.751 58.753 58.000 0.004 0.000 1.275 139 F CB -0.230 38.761 39.000 -0.016 0.000 1.008 139 F HN 0.001 nan 8.300 nan 0.000 0.480 140 L N 0.254 121.558 121.223 0.135 0.000 2.083 140 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 140 L C 2.206 179.096 176.870 0.034 0.000 1.083 140 L CA 1.656 56.534 54.840 0.064 0.000 0.752 140 L CB -1.288 40.783 42.059 0.019 0.000 0.899 140 L HN 0.220 nan 8.230 nan 0.000 0.433 141 E N -0.747 119.464 120.200 0.018 0.000 2.110 141 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 141 E C 2.145 178.736 176.600 -0.015 0.000 0.988 141 E CA 1.323 57.722 56.400 -0.002 0.000 0.804 141 E CB -0.003 29.692 29.700 -0.008 0.000 0.745 141 E HN 0.372 nan 8.360 nan 0.000 0.458 142 K N 0.819 121.196 120.400 -0.037 0.000 2.031 142 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 142 K C 2.312 178.910 176.600 -0.004 0.000 1.049 142 K CA 1.572 57.828 56.287 -0.052 0.000 0.939 142 K CB -0.066 32.350 32.500 -0.141 0.000 0.717 142 K HN 0.077 nan 8.250 nan 0.000 0.438 143 S N 0.363 116.083 115.700 0.033 0.000 2.383 143 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 143 S C 0.718 175.348 174.600 0.050 0.000 1.026 143 S CA 1.220 59.460 58.200 0.067 0.000 0.981 143 S CB -0.297 62.973 63.200 0.117 0.000 0.818 143 S HN 0.403 nan 8.310 nan 0.000 0.472 144 K N 0.521 120.940 120.400 0.031 0.000 3.020 144 K HA -0.165 4.155 4.320 -0.000 0.000 0.266 144 K C 0.986 177.595 176.600 0.015 0.000 1.067 144 K CA 0.837 57.133 56.287 0.015 0.000 0.780 144 K CB -2.071 30.435 32.500 0.010 0.000 1.220 144 K HN 0.754 nan 8.250 nan 0.000 0.483 145 S N -2.549 113.167 115.700 0.027 0.000 2.520 145 S HA 0.306 4.776 4.470 -0.000 0.000 0.219 145 S C 1.426 175.958 174.600 -0.112 0.000 1.028 145 S CA 0.613 58.826 58.200 0.021 0.000 0.921 145 S CB 1.203 64.485 63.200 0.137 0.000 0.844 145 S HN 0.800 nan 8.310 nan 0.000 0.495 146 G N 0.130 108.862 108.800 -0.113 0.000 2.195 146 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.246 146 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.246 146 G C -0.102 174.638 174.900 -0.266 0.000 0.984 146 G CA 0.267 45.230 45.100 -0.230 0.000 0.633 146 G HN 0.594 nan 8.290 nan 0.000 0.525 147 Y N -0.618 119.751 120.300 0.114 0.000 2.534 147 Y HA 0.658 5.208 4.550 -0.000 0.000 0.329 147 Y C 1.789 177.762 175.900 0.122 0.000 1.154 147 Y CA -1.017 57.175 58.100 0.154 0.000 1.192 147 Y CB 1.144 39.662 38.460 0.097 0.000 1.275 147 Y HN -0.068 nan 8.280 nan 0.000 0.491 148 L N 0.637 122.026 121.223 0.276 0.000 2.093 148 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 148 L C -0.272 176.721 176.870 0.205 0.000 1.085 148 L CA 0.877 55.794 54.840 0.128 0.000 0.755 148 L CB -0.178 41.862 42.059 -0.031 0.000 0.904 148 L HN 0.315 nan 8.230 nan 0.000 0.435 149 V N -0.522 119.497 119.914 0.175 0.000 2.569 149 V HA 0.716 4.836 4.120 -0.000 0.000 0.301 149 V C 0.310 176.489 176.094 0.141 0.000 1.044 149 V CA -0.423 61.979 62.300 0.170 0.000 0.874 149 V CB 0.849 32.742 31.823 0.116 0.000 1.002 149 V HN 0.467 nan 8.190 nan 0.000 0.424 150 G N 4.438 113.323 108.800 0.142 0.000 2.645 150 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.239 150 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.239 150 G C -0.074 174.919 174.900 0.155 0.000 1.331 150 G CA 0.360 45.532 45.100 0.120 0.000 0.890 150 G HN 0.652 nan 8.290 nan 0.000 0.572 151 D N 0.298 120.776 120.400 0.130 0.000 2.398 151 D HA 0.351 4.991 4.640 -0.000 0.000 0.210 151 D C 1.172 177.589 176.300 0.195 0.000 1.094 151 D CA 1.147 55.255 54.000 0.180 0.000 0.839 151 D CB 0.465 41.334 40.800 0.115 0.000 0.963 151 D HN 0.847 nan 8.370 nan 0.000 0.506 152 S N -1.267 114.439 115.700 0.010 0.000 2.627 152 S HA 0.428 4.898 4.470 -0.000 0.000 0.283 152 S C -0.371 173.825 174.600 -0.673 0.000 1.127 152 S CA -0.853 57.184 58.200 -0.272 0.000 0.863 152 S CB 2.363 65.507 63.200 -0.095 0.000 1.121 152 S HN -0.152 nan 8.310 nan 0.000 0.479 153 V N 2.674 122.039 119.914 -0.915 0.000 2.673 153 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 153 V C 0.426 176.408 176.094 -0.187 0.000 1.046 153 V CA 1.244 63.119 62.300 -0.708 0.000 1.126 153 V CB 0.455 31.992 31.823 -0.476 0.000 0.934 153 V HN 1.300 nan 8.190 nan 0.000 0.487 154 T N 3.278 117.755 114.554 -0.127 0.000 2.888 154 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 154 T C 0.551 175.228 174.700 -0.039 0.000 1.063 154 T CA 0.058 62.151 62.100 -0.011 0.000 1.010 154 T CB 1.214 70.038 68.868 -0.074 0.000 1.214 154 T HN 0.721 nan 8.240 nan 0.000 0.533 155 Y N 0.181 120.475 120.300 -0.010 0.000 2.497 155 Y HA 0.278 4.828 4.550 -0.000 0.000 0.292 155 Y C 2.338 178.207 175.900 -0.052 0.000 1.137 155 Y CA 0.631 58.694 58.100 -0.062 0.000 1.285 155 Y CB -1.101 37.324 38.460 -0.058 0.000 0.991 155 Y HN 0.702 nan 8.280 nan 0.000 0.556 156 A N 1.207 123.661 122.820 -0.611 0.000 1.898 156 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 156 A C 1.947 179.438 177.584 -0.154 0.000 1.181 156 A CA 1.746 53.543 52.037 -0.400 0.000 0.620 156 A CB -0.791 17.968 19.000 -0.403 0.000 0.819 156 A HN 0.554 nan 8.150 nan 0.000 0.442 157 D N 0.232 120.609 120.400 -0.039 0.000 2.123 157 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 157 D C 1.978 178.342 176.300 0.108 0.000 0.992 157 D CA 1.228 55.336 54.000 0.180 0.000 0.833 157 D CB -0.282 40.641 40.800 0.205 0.000 0.954 157 D HN 0.465 nan 8.370 nan 0.000 0.455 158 L N 0.497 121.714 121.223 -0.009 0.000 2.017 158 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 158 L C 2.863 179.715 176.870 -0.030 0.000 1.073 158 L CA 0.887 55.710 54.840 -0.028 0.000 0.745 158 L CB -0.534 41.483 42.059 -0.070 0.000 0.894 158 L HN 0.131 nan 8.230 nan 0.000 0.432 159 C N -0.496 118.729 119.300 -0.124 0.000 2.413 159 C HA -0.183 4.276 4.460 -0.000 0.000 0.276 159 C C 2.729 177.543 174.990 -0.292 0.000 1.236 159 C CA 0.514 59.333 59.018 -0.332 0.000 1.735 159 C CB -0.768 26.547 27.740 -0.708 0.000 2.031 159 C HN 0.445 nan 8.230 nan 0.000 0.474 160 L N 1.780 122.905 121.223 -0.165 0.000 1.994 160 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 160 L C 2.644 179.679 176.870 0.275 0.000 1.071 160 L CA 2.438 57.349 54.840 0.120 0.000 0.745 160 L CB -1.098 40.989 42.059 0.046 0.000 0.892 160 L HN 0.278 nan 8.230 nan 0.000 0.431 161 A N -0.924 122.057 122.820 0.269 0.000 1.908 161 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 161 A C 2.242 179.945 177.584 0.199 0.000 1.181 161 A CA 1.855 54.026 52.037 0.224 0.000 0.627 161 A CB -0.731 18.311 19.000 0.070 0.000 0.818 161 A HN 0.564 nan 8.150 nan 0.000 0.445 162 E N -0.331 119.975 120.200 0.175 0.000 2.028 162 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 162 E C 1.937 178.692 176.600 0.260 0.000 0.988 162 E CA 1.745 58.255 56.400 0.184 0.000 0.799 162 E CB -0.661 29.130 29.700 0.151 0.000 0.755 162 E HN 0.746 nan 8.360 nan 0.000 0.447 163 H N -0.275 118.964 119.070 0.281 0.000 2.265 163 H HA -0.146 4.410 4.556 -0.000 0.000 0.295 163 H C 1.980 177.520 175.328 0.353 0.000 1.084 163 H CA 2.890 59.174 56.048 0.394 0.000 1.261 163 H CB -0.352 29.791 29.762 0.636 0.000 1.360 163 H HN 0.432 nan 8.280 nan 0.000 0.487 164 T N -0.971 113.734 114.554 0.252 0.000 2.777 164 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 164 T C 2.472 177.228 174.700 0.093 0.000 1.040 164 T CA 2.005 64.183 62.100 0.130 0.000 1.141 164 T CB -0.839 68.193 68.868 0.272 0.000 0.868 164 T HN 0.478 nan 8.240 nan 0.000 0.444 165 S N 1.709 117.539 115.700 0.217 0.000 2.382 165 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 165 S C 2.425 177.091 174.600 0.109 0.000 1.027 165 S CA 1.116 59.436 58.200 0.200 0.000 0.991 165 S CB -1.521 61.779 63.200 0.168 0.000 0.823 165 S HN 0.701 nan 8.310 nan 0.000 0.469 166 G N 2.254 111.107 108.800 0.087 0.000 2.421 166 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.216 166 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.216 166 G C 1.402 176.334 174.900 0.054 0.000 1.171 166 G CA 1.034 46.179 45.100 0.076 0.000 0.775 166 G HN 0.491 nan 8.290 nan 0.000 0.543 167 I N 1.816 122.392 120.570 0.010 0.000 2.353 167 I HA -0.036 4.133 4.170 -0.000 0.000 0.248 167 I C 3.221 179.357 176.117 0.030 0.000 1.119 167 I CA 1.046 62.386 61.300 0.066 0.000 1.417 167 I CB -1.349 36.677 38.000 0.044 0.000 1.078 167 I HN 0.250 nan 8.210 nan 0.000 0.421 168 A N 1.047 123.866 122.820 -0.001 0.000 2.019 168 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 168 A C 2.527 180.128 177.584 0.028 0.000 1.164 168 A CA 1.638 53.691 52.037 0.027 0.000 0.644 168 A CB -0.603 18.478 19.000 0.135 0.000 0.805 168 A HN 0.408 nan 8.150 nan 0.000 0.449 169 A N -0.658 122.167 122.820 0.008 0.000 2.019 169 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 169 A C 2.080 179.590 177.584 -0.123 0.000 1.164 169 A CA 1.953 53.971 52.037 -0.030 0.000 0.644 169 A CB -0.257 18.731 19.000 -0.020 0.000 0.805 169 A HN 0.565 nan 8.150 nan 0.000 0.449 170 K N -2.371 117.896 120.400 -0.222 0.000 2.262 170 K HA 0.233 4.552 4.320 -0.000 0.000 0.200 170 K C -0.784 175.370 176.600 -0.744 0.000 1.058 170 K CA 0.213 56.182 56.287 -0.531 0.000 0.974 170 K CB 0.317 32.423 32.500 -0.656 0.000 0.910 170 K HN 0.343 nan 8.250 nan 0.000 0.484 171 F N 1.815 121.632 119.950 -0.222 0.000 2.686 171 F HA 0.310 4.836 4.527 -0.000 0.000 0.365 171 F C -1.978 173.699 175.800 -0.205 0.000 1.196 171 F CA -1.993 55.758 58.000 -0.416 0.000 1.198 171 F CB 1.843 40.110 39.000 -1.220 0.000 1.454 171 F HN -0.006 nan 8.300 nan 0.000 0.539 172 P HA -0.172 nan 4.420 nan 0.000 0.225 172 P C 1.524 178.955 177.300 0.218 0.000 1.148 172 P CA 1.184 64.374 63.100 0.150 0.000 0.779 172 P CB 0.090 31.872 31.700 0.137 0.000 0.780 173 S N -0.765 115.070 115.700 0.224 0.000 2.547 173 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 173 S C 1.915 176.730 174.600 0.358 0.000 0.980 173 S CA -0.008 58.362 58.200 0.284 0.000 0.941 173 S CB -1.520 61.845 63.200 0.275 0.000 0.763 173 S HN 0.077 nan 8.310 nan 0.000 0.532 174 I N 0.257 121.050 120.570 0.371 0.000 2.300 174 I HA -0.260 3.909 4.170 -0.000 0.000 0.252 174 I C 1.548 177.833 176.117 0.281 0.000 1.119 174 I CA 1.661 63.133 61.300 0.287 0.000 1.384 174 I CB -0.107 37.986 38.000 0.155 0.000 1.062 174 I HN 0.381 nan 8.210 nan 0.000 0.426 175 Y N 0.477 121.009 120.300 0.388 0.000 2.544 175 Y HA -0.000 4.549 4.550 -0.000 0.000 0.286 175 Y C 0.495 176.601 175.900 0.343 0.000 1.141 175 Y CA -0.751 57.577 58.100 0.380 0.000 1.299 175 Y CB -0.186 38.419 38.460 0.241 0.000 1.030 175 Y HN 0.109 nan 8.280 nan 0.000 0.543 176 D N 0.436 121.077 120.400 0.401 0.000 2.531 176 D HA 0.112 4.752 4.640 -0.000 0.000 0.239 176 D C 1.326 177.742 176.300 0.194 0.000 1.144 176 D CA 1.685 55.833 54.000 0.247 0.000 0.869 176 D CB 0.714 41.623 40.800 0.182 0.000 1.160 176 D HN 0.500 nan 8.370 nan 0.000 0.484 177 G N 1.761 110.570 108.800 0.016 0.000 2.199 177 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 177 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 177 G C 0.371 174.924 174.900 -0.579 0.000 0.982 177 G CA -0.233 44.683 45.100 -0.307 0.000 0.632 177 G HN 0.437 nan 8.290 nan 0.000 0.529 178 F N 0.914 120.959 119.950 0.160 0.000 2.593 178 F HA 0.353 4.880 4.527 -0.000 0.000 0.336 178 F C -1.086 174.776 175.800 0.102 0.000 1.491 178 F CA -1.189 56.903 58.000 0.153 0.000 1.114 178 F CB 1.591 40.767 39.000 0.293 0.000 1.468 178 F HN -0.063 nan 8.300 nan 0.000 0.579 179 P HA -0.207 nan 4.420 nan 0.000 0.218 179 P C 1.257 178.558 177.300 0.002 0.000 1.149 179 P CA 1.519 64.643 63.100 0.041 0.000 0.817 179 P CB 0.268 31.971 31.700 0.006 0.000 0.785 180 E N 0.105 120.328 120.200 0.037 0.000 2.204 180 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 180 E C 1.940 178.532 176.600 -0.013 0.000 0.989 180 E CA 0.877 57.281 56.400 0.007 0.000 0.824 180 E CB -0.968 28.742 29.700 0.017 0.000 0.756 180 E HN 0.235 nan 8.360 nan 0.000 0.477 181 I N 1.525 122.086 120.570 -0.015 0.000 2.353 181 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 181 I C 2.539 178.618 176.117 -0.062 0.000 1.119 181 I CA 0.899 62.135 61.300 -0.107 0.000 1.417 181 I CB -0.953 36.790 38.000 -0.428 0.000 1.078 181 I HN 0.115 nan 8.210 nan 0.000 0.421 182 K N 1.349 121.581 120.400 -0.279 0.000 2.026 182 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 182 K C 2.249 178.643 176.600 -0.344 0.000 1.048 182 K CA 1.569 57.376 56.287 -0.800 0.000 0.929 182 K CB 0.010 31.955 32.500 -0.925 0.000 0.713 182 K HN 0.236 nan 8.250 nan 0.000 0.439 183 A N 0.409 123.118 122.820 -0.185 0.000 1.908 183 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 183 A C 1.928 179.457 177.584 -0.091 0.000 1.181 183 A CA 2.049 54.014 52.037 -0.120 0.000 0.627 183 A CB -0.948 18.003 19.000 -0.082 0.000 0.818 183 A HN 0.634 nan 8.150 nan 0.000 0.445 184 H N -0.033 118.956 119.070 -0.134 0.000 2.319 184 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 184 H C 2.164 177.455 175.328 -0.062 0.000 1.092 184 H CA 2.270 58.255 56.048 -0.105 0.000 1.302 184 H CB -0.296 29.410 29.762 -0.093 0.000 1.373 184 H HN 0.382 nan 8.280 nan 0.000 0.497 185 A N 0.664 123.475 122.820 -0.016 0.000 1.908 185 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 185 A C 2.259 179.791 177.584 -0.086 0.000 1.181 185 A CA 2.002 54.032 52.037 -0.012 0.000 0.627 185 A CB -0.502 18.581 19.000 0.138 0.000 0.818 185 A HN 0.726 nan 8.150 nan 0.000 0.445 186 E N -0.754 119.383 120.200 -0.106 0.000 2.158 186 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 186 E C 2.073 178.614 176.600 -0.097 0.000 0.982 186 E CA 1.003 57.350 56.400 -0.089 0.000 0.823 186 E CB -0.100 29.543 29.700 -0.095 0.000 0.766 186 E HN 0.683 nan 8.360 nan 0.000 0.468 187 K N 1.149 121.464 120.400 -0.142 0.000 2.002 187 K HA -0.157 4.162 4.320 -0.000 0.000 0.209 187 K C 2.111 178.650 176.600 -0.103 0.000 1.048 187 K CA 1.340 57.537 56.287 -0.150 0.000 0.930 187 K CB -0.053 32.298 32.500 -0.248 0.000 0.714 187 K HN -0.062 nan 8.250 nan 0.000 0.438 188 V N 1.396 121.216 119.914 -0.157 0.000 2.295 188 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 188 V C 2.284 178.358 176.094 -0.034 0.000 1.049 188 V CA 2.017 64.275 62.300 -0.070 0.000 1.024 188 V CB -0.506 31.206 31.823 -0.185 0.000 0.648 188 V HN 0.350 nan 8.190 nan 0.000 0.447 189 R N 0.625 121.101 120.500 -0.041 0.000 2.280 189 R HA -0.041 4.299 4.340 -0.000 0.000 0.207 189 R C 2.179 178.478 176.300 -0.002 0.000 1.043 189 R CA 1.078 57.174 56.100 -0.007 0.000 1.006 189 R CB -0.236 30.067 30.300 0.004 0.000 0.885 189 R HN 0.697 nan 8.270 nan 0.000 0.467 190 S N -0.040 115.653 115.700 -0.012 0.000 2.548 190 S HA 0.125 4.595 4.470 -0.000 0.000 0.215 190 S C 0.783 175.389 174.600 0.009 0.000 0.976 190 S CA -0.312 57.885 58.200 -0.005 0.000 0.908 190 S CB -0.081 63.110 63.200 -0.016 0.000 0.781 190 S HN 0.090 nan 8.310 nan 0.000 0.519 191 I N 3.216 123.796 120.570 0.016 0.000 2.742 191 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 191 I C -1.367 174.762 176.117 0.020 0.000 1.186 191 I CA -1.505 59.809 61.300 0.024 0.000 1.417 191 I CB 0.572 38.581 38.000 0.015 0.000 1.377 191 I HN 0.054 nan 8.210 nan 0.000 0.556 192 P HA -0.294 nan 4.420 nan 0.000 0.217 192 P C 1.358 178.677 177.300 0.033 0.000 1.162 192 P CA 1.859 64.974 63.100 0.024 0.000 0.901 192 P CB 0.202 31.916 31.700 0.023 0.000 0.793 193 A N -1.300 121.537 122.820 0.028 0.000 1.969 193 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 193 A C 2.232 179.857 177.584 0.069 0.000 1.169 193 A CA 1.114 53.174 52.037 0.037 0.000 0.635 193 A CB -1.476 17.528 19.000 0.008 0.000 0.810 193 A HN 0.143 nan 8.150 nan 0.000 0.445 194 L N -0.855 120.397 121.223 0.047 0.000 2.095 194 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 194 L C 2.570 179.512 176.870 0.120 0.000 1.080 194 L CA 1.841 56.735 54.840 0.090 0.000 0.759 194 L CB -0.330 41.744 42.059 0.025 0.000 0.914 194 L HN 0.505 nan 8.230 nan 0.000 0.439 195 K N 0.495 120.933 120.400 0.065 0.000 2.063 195 K HA -0.294 4.026 4.320 -0.000 0.000 0.208 195 K C 2.186 178.813 176.600 0.045 0.000 1.048 195 K CA 1.873 58.185 56.287 0.041 0.000 0.928 195 K CB -0.035 32.478 32.500 0.022 0.000 0.713 195 K HN 0.113 nan 8.250 nan 0.000 0.442 196 K N 0.230 120.671 120.400 0.069 0.000 2.032 196 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 196 K C 2.063 178.731 176.600 0.112 0.000 1.048 196 K CA 1.670 58.002 56.287 0.075 0.000 0.927 196 K CB -0.397 32.154 32.500 0.085 0.000 0.712 196 K HN 0.473 nan 8.250 nan 0.000 0.441 197 W N 1.425 122.721 121.300 -0.006 0.000 2.358 197 W HA -0.220 4.440 4.660 -0.000 0.000 0.303 197 W C 1.460 177.979 176.519 -0.001 0.000 1.208 197 W CA 1.277 58.623 57.345 0.002 0.000 1.274 197 W CB -0.198 29.267 29.460 0.009 0.000 1.138 197 W HN 0.063 nan 8.180 nan 0.000 0.515 198 I N 1.166 121.639 120.570 -0.160 0.000 2.286 198 I HA -0.305 3.864 4.170 -0.000 0.000 0.248 198 I C 2.258 178.224 176.117 -0.252 0.000 1.115 198 I CA 1.654 62.799 61.300 -0.258 0.000 1.392 198 I CB -0.601 37.356 38.000 -0.072 0.000 1.065 198 I HN -0.014 nan 8.210 nan 0.000 0.418 199 E N -0.058 120.047 120.200 -0.159 0.000 2.204 199 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 199 E C 2.008 178.506 176.600 -0.171 0.000 0.989 199 E CA 1.790 58.114 56.400 -0.127 0.000 0.824 199 E CB 0.023 29.685 29.700 -0.064 0.000 0.756 199 E HN 0.612 nan 8.360 nan 0.000 0.477 200 T N -1.399 113.009 114.554 -0.244 0.000 2.990 200 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 200 T C 0.931 175.383 174.700 -0.413 0.000 1.041 200 T CA -0.555 61.401 62.100 -0.239 0.000 1.010 200 T CB -0.081 68.723 68.868 -0.107 0.000 1.003 200 T HN 0.037 nan 8.240 nan 0.000 0.499 201 R N 2.026 122.051 120.500 -0.792 0.000 2.734 201 R HA 0.387 4.727 4.340 -0.000 0.000 0.266 201 R C -2.666 173.370 176.300 -0.440 0.000 1.044 201 R CA -1.207 54.305 56.100 -0.981 0.000 1.128 201 R CB -1.090 28.309 30.300 -1.502 0.000 1.010 201 R HN 0.044 nan 8.270 nan 0.000 0.461 202 P HA -0.018 nan 4.420 nan 0.000 0.266 202 P C -1.033 176.172 177.300 -0.158 0.000 1.195 202 P CA -0.037 62.965 63.100 -0.163 0.000 0.768 202 P CB 0.604 32.247 31.700 -0.095 0.000 0.838 203 E N 1.868 121.993 120.200 -0.124 0.000 2.180 203 E HA 0.329 4.679 4.350 -0.000 0.000 0.283 203 E C -0.552 175.992 176.600 -0.094 0.000 1.061 203 E CA -0.128 56.208 56.400 -0.106 0.000 0.861 203 E CB -0.059 29.589 29.700 -0.086 0.000 1.056 203 E HN 0.469 nan 8.360 nan 0.000 0.407 204 T N 0.785 115.277 114.554 -0.104 0.000 2.909 204 T HA 0.311 4.661 4.350 -0.000 0.000 0.299 204 T C 0.617 175.272 174.700 -0.075 0.000 1.073 204 T CA -0.875 61.154 62.100 -0.120 0.000 0.999 204 T CB 1.407 70.136 68.868 -0.232 0.000 1.098 204 T HN 0.490 nan 8.240 nan 0.000 0.477 205 K N 0.701 121.098 120.400 -0.006 0.000 2.366 205 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 205 K C 0.250 176.956 176.600 0.176 0.000 1.044 205 K CA 0.157 56.488 56.287 0.073 0.000 0.973 205 K CB -0.371 32.187 32.500 0.096 0.000 0.767 205 K HN 0.658 nan 8.250 nan 0.000 0.475 206 F N 0.000 119.972 119.950 0.037 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.051 58.000 0.085 0.000 1.383 206 F CB 0.000 39.054 39.000 0.090 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574