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 4blc_1_D DATA FIRST_RESID 3 DATA SEQUENCE NRDPASDQMK HWKEQRAAQK PDVLTTGGGN PVGDKLNSLT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITR YSKAKVFEHI DATA SEQUENCE GKRTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDALLFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMD GYGSHTFKLV NADGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE AHEDPDYGLR DLFNAIATGN YPSWTLYIQV MTFSEAEIFP FNPFDLTKVW DATA SEQUENCE PHGDYPLIPV GKLVLNRNPV NYFAEVEQLA FDPSNMPPGI EPSPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLQI PVNCPYRARV ANYQRDGPMC MMDNQGGAPN DATA SEQUENCE YYPNSFSAPE HQPSALEHRT HFSGDVQRFN SANDDNVTQV RTFYLKVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQLF IQKKAVKNFS DVHPEYGSRI QALLDKYNE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.531 175.510 0.035 0.000 1.280 3 N CA 0.000 53.073 53.050 0.038 0.000 0.885 3 N CB 0.000 38.517 38.487 0.050 0.000 1.341 4 R N 0.936 121.461 120.500 0.043 0.000 2.741 4 R HA 0.285 4.625 4.340 0.000 0.000 0.274 4 R C -1.759 174.577 176.300 0.060 0.000 1.029 4 R CA -0.827 55.298 56.100 0.041 0.000 0.880 4 R CB 0.353 30.669 30.300 0.027 0.000 1.264 4 R HN 0.327 nan 8.270 nan 0.000 0.465 5 D N 0.539 120.978 120.400 0.064 0.000 2.429 5 D HA -0.056 4.585 4.640 0.000 0.000 0.233 5 D C -1.620 174.757 176.300 0.129 0.000 1.202 5 D CA -0.933 53.121 54.000 0.091 0.000 0.879 5 D CB 0.167 41.021 40.800 0.090 0.000 1.212 5 D HN 0.201 nan 8.370 nan 0.000 0.465 6 P HA -0.085 nan 4.420 nan 0.000 0.217 6 P C 1.324 178.825 177.300 0.336 0.000 1.150 6 P CA 2.222 65.501 63.100 0.298 0.000 0.832 6 P CB -0.077 31.779 31.700 0.261 0.000 0.787 7 A N -0.250 122.787 122.820 0.362 0.000 1.883 7 A HA -0.177 4.143 4.320 0.000 0.000 0.217 7 A C 2.277 179.899 177.584 0.063 0.000 1.186 7 A CA 2.244 54.446 52.037 0.275 0.000 0.624 7 A CB -1.574 17.545 19.000 0.198 0.000 0.822 7 A HN 0.168 nan 8.150 nan 0.000 0.444 8 S N -0.337 115.393 115.700 0.050 0.000 2.561 8 S HA -0.011 4.459 4.470 0.000 0.000 0.225 8 S C 0.506 175.080 174.600 -0.045 0.000 0.977 8 S CA 0.757 58.954 58.200 -0.006 0.000 0.926 8 S CB -0.113 63.090 63.200 0.004 0.000 0.769 8 S HN 0.522 nan 8.310 nan 0.000 0.533 9 D N 0.712 121.064 120.400 -0.081 0.000 2.424 9 D HA 0.096 4.736 4.640 0.000 0.000 0.220 9 D C 1.685 177.725 176.300 -0.434 0.000 1.150 9 D CA -0.025 53.793 54.000 -0.302 0.000 0.831 9 D CB -0.002 40.530 40.800 -0.446 0.000 0.981 9 D HN 0.175 nan 8.370 nan 0.000 0.500 10 Q N 0.356 120.092 119.800 -0.106 0.000 2.014 10 Q HA -0.180 4.160 4.340 0.000 0.000 0.207 10 Q C 1.839 177.890 176.000 0.084 0.000 0.993 10 Q CA 1.273 57.108 55.803 0.054 0.000 0.850 10 Q CB -0.009 28.758 28.738 0.048 0.000 0.916 10 Q HN 0.327 nan 8.270 nan 0.000 0.417 11 M N 0.201 119.816 119.600 0.026 0.000 2.086 11 M HA -0.194 4.286 4.480 0.000 0.000 0.261 11 M C 2.363 178.745 176.300 0.136 0.000 1.067 11 M CA 1.752 57.097 55.300 0.075 0.000 1.116 11 M CB -0.503 32.098 32.600 0.002 0.000 1.348 11 M HN 0.153 nan 8.290 nan 0.000 0.407 12 K N 0.146 120.560 120.400 0.024 0.000 2.044 12 K HA -0.229 4.092 4.320 0.000 0.000 0.210 12 K C 1.547 178.244 176.600 0.162 0.000 1.049 12 K CA 2.001 58.315 56.287 0.045 0.000 0.927 12 K CB -0.279 32.188 32.500 -0.055 0.000 0.713 12 K HN 0.497 nan 8.250 nan 0.000 0.443 13 H N -1.842 117.322 119.070 0.158 0.000 2.321 13 H HA -0.159 4.398 4.556 0.000 0.000 0.300 13 H C 1.829 177.257 175.328 0.166 0.000 1.087 13 H CA 1.209 57.344 56.048 0.144 0.000 1.319 13 H CB -0.244 29.610 29.762 0.152 0.000 1.379 13 H HN 0.436 nan 8.280 nan 0.000 0.501 14 W N 2.664 124.072 121.300 0.180 0.000 2.325 14 W HA -0.208 4.452 4.660 0.000 0.000 0.299 14 W C 2.466 179.035 176.519 0.083 0.000 1.215 14 W CA 1.504 58.918 57.345 0.116 0.000 1.244 14 W CB 0.079 29.592 29.460 0.089 0.000 1.140 14 W HN -0.050 nan 8.180 nan 0.000 0.523 15 K N 0.714 121.329 120.400 0.358 0.000 2.062 15 K HA -0.172 4.148 4.320 0.000 0.000 0.205 15 K C 1.648 178.247 176.600 -0.001 0.000 1.051 15 K CA 1.791 58.191 56.287 0.189 0.000 0.941 15 K CB -0.372 32.285 32.500 0.263 0.000 0.719 15 K HN 0.305 nan 8.250 nan 0.000 0.440 16 E N 0.211 120.440 120.200 0.047 0.000 2.338 16 E HA -0.150 4.200 4.350 0.000 0.000 0.197 16 E C 1.951 178.517 176.600 -0.057 0.000 1.007 16 E CA 0.520 56.929 56.400 0.016 0.000 0.849 16 E CB 0.154 29.897 29.700 0.070 0.000 0.774 16 E HN 0.360 nan 8.360 nan 0.000 0.506 17 Q N 0.168 119.888 119.800 -0.134 0.000 2.269 17 Q HA -0.059 4.282 4.340 0.000 0.000 0.201 17 Q C 2.082 177.923 176.000 -0.266 0.000 0.946 17 Q CA 0.387 56.071 55.803 -0.199 0.000 0.877 17 Q CB 0.171 28.750 28.738 -0.265 0.000 0.963 17 Q HN 0.022 nan 8.270 nan 0.000 0.472 18 R N 0.683 120.968 120.500 -0.357 0.000 2.070 18 R HA -0.172 4.168 4.340 0.000 0.000 0.233 18 R C 1.255 177.460 176.300 -0.159 0.000 1.137 18 R CA 1.778 57.685 56.100 -0.322 0.000 0.945 18 R CB -0.339 29.776 30.300 -0.307 0.000 0.845 18 R HN 0.237 nan 8.270 nan 0.000 0.430 19 A N -1.673 121.083 122.820 -0.106 0.000 5.093 19 A HA -0.385 3.935 4.320 0.000 0.000 0.329 19 A C 1.894 179.453 177.584 -0.041 0.000 1.836 19 A CA 2.234 54.236 52.037 -0.059 0.000 0.707 19 A CB -2.335 16.629 19.000 -0.060 0.000 1.389 19 A HN 0.776 nan 8.150 nan 0.000 0.383 20 A N -1.202 121.594 122.820 -0.040 0.000 1.898 20 A HA 0.258 4.578 4.320 0.000 0.000 0.214 20 A C 1.223 178.791 177.584 -0.028 0.000 1.183 20 A CA 1.611 53.632 52.037 -0.027 0.000 0.622 20 A CB -0.425 18.561 19.000 -0.024 0.000 0.824 20 A HN 0.876 nan 8.150 nan 0.000 0.444 21 Q N 0.525 120.299 119.800 -0.042 0.000 2.342 21 Q HA -0.005 4.335 4.340 0.000 0.000 0.330 21 Q C -0.239 175.749 176.000 -0.021 0.000 1.117 21 Q CA 0.589 56.369 55.803 -0.038 0.000 1.010 21 Q CB 0.428 29.128 28.738 -0.063 0.000 1.204 21 Q HN 0.215 nan 8.270 nan 0.000 0.400 22 K N 2.334 122.732 120.400 -0.005 0.000 2.168 22 K HA 0.473 4.793 4.320 0.000 0.000 0.239 22 K C -2.291 174.326 176.600 0.028 0.000 0.999 22 K CA -2.016 54.278 56.287 0.012 0.000 0.900 22 K CB 0.248 32.755 32.500 0.011 0.000 1.111 22 K HN 0.411 nan 8.250 nan 0.000 0.452 23 P HA 0.056 nan 4.420 nan 0.000 0.266 23 P C -0.638 176.693 177.300 0.052 0.000 1.195 23 P CA 0.110 63.248 63.100 0.064 0.000 0.768 23 P CB 0.372 32.108 31.700 0.060 0.000 0.838 24 D N 0.634 121.073 120.400 0.065 0.000 2.344 24 D HA 0.121 4.761 4.640 0.000 0.000 0.244 24 D C 0.098 176.420 176.300 0.037 0.000 1.134 24 D CA -0.215 53.814 54.000 0.049 0.000 0.930 24 D CB 0.649 41.485 40.800 0.059 0.000 1.175 24 D HN -0.011 nan 8.370 nan 0.000 0.437 25 V N 1.506 121.435 119.914 0.025 0.000 2.686 25 V HA 0.041 4.161 4.120 0.000 0.000 0.295 25 V C 0.775 176.878 176.094 0.015 0.000 1.055 25 V CA -0.502 61.809 62.300 0.018 0.000 1.050 25 V CB 0.909 32.740 31.823 0.013 0.000 0.984 25 V HN 0.327 nan 8.190 nan 0.000 0.482 26 L N 5.364 126.593 121.223 0.011 0.000 2.385 26 L HA 0.308 4.648 4.340 0.000 0.000 0.281 26 L C 0.688 177.558 176.870 0.001 0.000 1.106 26 L CA 0.193 55.035 54.840 0.004 0.000 0.856 26 L CB 0.922 42.983 42.059 0.003 0.000 1.186 26 L HN 0.985 nan 8.230 nan 0.000 0.453 27 T N 0.073 114.624 114.554 -0.004 0.000 2.950 27 T HA 0.583 4.933 4.350 0.000 0.000 0.288 27 T C 0.303 174.993 174.700 -0.016 0.000 1.035 27 T CA -0.488 61.607 62.100 -0.007 0.000 1.028 27 T CB 1.733 70.597 68.868 -0.006 0.000 1.109 27 T HN 0.553 nan 8.240 nan 0.000 0.514 28 T N -0.884 113.662 114.554 -0.014 0.000 2.771 28 T HA 0.465 4.816 4.350 0.000 0.000 0.290 28 T C 1.807 176.489 174.700 -0.029 0.000 1.005 28 T CA -0.188 61.901 62.100 -0.019 0.000 0.944 28 T CB -0.038 68.826 68.868 -0.008 0.000 1.147 28 T HN 0.884 nan 8.240 nan 0.000 0.534 29 G N -0.621 108.157 108.800 -0.036 0.000 2.470 29 G HA2 0.097 4.057 3.960 0.000 0.000 0.220 29 G HA3 0.097 4.057 3.960 0.000 0.000 0.220 29 G C 1.297 176.185 174.900 -0.020 0.000 1.121 29 G CA 0.328 45.404 45.100 -0.041 0.000 0.766 29 G HN 1.005 nan 8.290 nan 0.000 0.553 30 G N -0.721 108.073 108.800 -0.011 0.000 3.088 30 G HA2 0.385 4.345 3.960 0.000 0.000 0.212 30 G HA3 0.385 4.345 3.960 0.000 0.000 0.212 30 G C 1.245 176.143 174.900 -0.004 0.000 1.173 30 G CA 0.404 45.502 45.100 -0.004 0.000 0.779 30 G HN 1.291 nan 8.290 nan 0.000 0.540 31 G N -0.218 108.577 108.800 -0.007 0.000 2.179 31 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 31 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 31 G C 0.203 175.102 174.900 -0.002 0.000 0.977 31 G CA 0.064 45.161 45.100 -0.005 0.000 0.641 31 G HN 0.592 nan 8.290 nan 0.000 0.533 32 N N 2.294 120.994 118.700 -0.001 0.000 2.470 32 N HA 0.440 5.180 4.740 0.000 0.000 0.268 32 N C -2.548 172.964 175.510 0.002 0.000 1.136 32 N CA -1.263 51.788 53.050 0.002 0.000 0.961 32 N CB 1.088 39.577 38.487 0.004 0.000 1.067 32 N HN 0.138 nan 8.380 nan 0.000 0.468 33 P HA -0.010 nan 4.420 nan 0.000 0.271 33 P C -0.559 176.745 177.300 0.006 0.000 1.218 33 P CA -0.382 62.720 63.100 0.005 0.000 0.780 33 P CB 0.776 32.480 31.700 0.005 0.000 0.901 34 V N 0.650 120.568 119.914 0.006 0.000 2.532 34 V HA 0.715 4.835 4.120 0.000 0.000 0.295 34 V C 1.067 177.166 176.094 0.008 0.000 1.041 34 V CA 0.176 62.481 62.300 0.009 0.000 0.926 34 V CB 1.217 33.045 31.823 0.009 0.000 0.992 34 V HN 0.651 nan 8.190 nan 0.000 0.457 35 G N 2.689 111.494 108.800 0.009 0.000 2.539 35 G HA2 0.165 4.125 3.960 0.000 0.000 0.215 35 G HA3 0.165 4.125 3.960 0.000 0.000 0.215 35 G C 0.150 175.054 174.900 0.007 0.000 1.141 35 G CA 0.874 45.978 45.100 0.007 0.000 0.806 35 G HN 0.960 nan 8.290 nan 0.000 0.533 36 D N -1.046 119.359 120.400 0.008 0.000 2.333 36 D HA 0.073 4.713 4.640 0.000 0.000 0.225 36 D C -0.207 176.099 176.300 0.010 0.000 1.345 36 D CA -0.529 53.475 54.000 0.006 0.000 0.971 36 D CB 0.655 41.457 40.800 0.004 0.000 1.451 36 D HN -0.033 nan 8.370 nan 0.000 0.561 37 K N 3.794 124.199 120.400 0.008 0.000 2.596 37 K HA 0.250 4.570 4.320 0.000 0.000 0.211 37 K C 0.472 177.077 176.600 0.008 0.000 1.046 37 K CA -0.076 56.218 56.287 0.012 0.000 1.202 37 K CB 0.214 32.717 32.500 0.005 0.000 0.925 37 K HN 0.501 nan 8.250 nan 0.000 0.486 38 L N -0.342 120.883 121.223 0.004 0.000 2.878 38 L HA 0.237 4.577 4.340 0.000 0.000 0.253 38 L C -0.226 176.641 176.870 -0.006 0.000 1.135 38 L CA -0.127 54.711 54.840 -0.003 0.000 0.943 38 L CB 0.415 42.470 42.059 -0.007 0.000 1.307 38 L HN 0.061 nan 8.230 nan 0.000 0.545 39 N N -0.485 118.212 118.700 -0.005 0.000 2.242 39 N HA 0.333 5.074 4.740 0.000 0.000 0.292 39 N C -0.935 174.563 175.510 -0.019 0.000 1.125 39 N CA -0.262 52.779 53.050 -0.016 0.000 0.783 39 N CB 2.321 40.797 38.487 -0.017 0.000 1.558 39 N HN -0.209 nan 8.380 nan 0.000 0.472 40 S N 0.752 116.424 115.700 -0.046 0.000 2.617 40 S HA 0.340 4.810 4.470 0.000 0.000 0.269 40 S C 0.070 174.636 174.600 -0.055 0.000 1.292 40 S CA -0.574 57.583 58.200 -0.070 0.000 1.010 40 S CB 0.867 63.974 63.200 -0.154 0.000 0.944 40 S HN 0.354 nan 8.310 nan 0.000 0.536 41 L N 3.301 124.494 121.223 -0.051 0.000 2.283 41 L HA 0.452 4.792 4.340 0.000 0.000 0.287 41 L C 0.334 177.174 176.870 -0.050 0.000 1.073 41 L CA 0.537 55.357 54.840 -0.034 0.000 0.822 41 L CB -0.014 42.037 42.059 -0.013 0.000 1.186 41 L HN 0.904 nan 8.230 nan 0.000 0.436 42 T N 1.232 115.760 114.554 -0.043 0.000 2.896 42 T HA 0.457 4.808 4.350 0.000 0.000 0.297 42 T C -0.664 174.018 174.700 -0.030 0.000 1.108 42 T CA -0.771 61.302 62.100 -0.045 0.000 1.004 42 T CB 1.474 70.309 68.868 -0.055 0.000 1.159 42 T HN 0.338 nan 8.240 nan 0.000 0.499 43 V N 2.239 122.136 119.914 -0.027 0.000 2.356 43 V HA 0.645 4.765 4.120 0.000 0.000 0.258 43 V C 0.606 176.688 176.094 -0.020 0.000 1.065 43 V CA 1.349 63.637 62.300 -0.020 0.000 0.935 43 V CB -0.703 31.110 31.823 -0.017 0.000 1.061 43 V HN 1.926 nan 8.190 nan 0.000 0.484 44 G N 6.951 115.740 108.800 -0.019 0.000 2.690 44 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 44 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 44 G C -1.851 173.036 174.900 -0.022 0.000 1.277 44 G CA -0.201 44.888 45.100 -0.018 0.000 0.799 44 G HN 0.581 nan 8.290 nan 0.000 0.613 45 P HA 0.021 nan 4.420 nan 0.000 0.229 45 P C 0.923 178.208 177.300 -0.025 0.000 1.160 45 P CA 0.896 63.982 63.100 -0.022 0.000 0.777 45 P CB 0.242 31.931 31.700 -0.018 0.000 0.814 46 R N -0.224 120.262 120.500 -0.024 0.000 2.690 46 R HA 0.394 4.734 4.340 0.000 0.000 0.419 46 R C 0.683 176.967 176.300 -0.026 0.000 1.090 46 R CA -0.256 55.830 56.100 -0.025 0.000 1.064 46 R CB 1.099 31.387 30.300 -0.020 0.000 1.391 46 R HN 0.116 nan 8.270 nan 0.000 0.586 47 G N 1.110 109.892 108.800 -0.029 0.000 2.667 47 G HA2 0.517 4.477 3.960 0.000 0.000 0.310 47 G HA3 0.517 4.477 3.960 0.000 0.000 0.310 47 G C -2.584 172.293 174.900 -0.038 0.000 1.259 47 G CA -1.330 43.753 45.100 -0.029 0.000 1.019 47 G HN -0.132 nan 8.290 nan 0.000 0.496 48 P HA 0.225 nan 4.420 nan 0.000 0.269 48 P C -0.410 176.855 177.300 -0.058 0.000 1.217 48 P CA -0.493 62.580 63.100 -0.044 0.000 0.783 48 P CB 0.612 32.292 31.700 -0.032 0.000 0.898 49 L N 2.106 123.283 121.223 -0.078 0.000 2.375 49 L HA 0.392 4.732 4.340 0.000 0.000 0.271 49 L C -0.961 175.866 176.870 -0.071 0.000 1.107 49 L CA -0.169 54.607 54.840 -0.108 0.000 0.806 49 L CB 0.100 42.048 42.059 -0.185 0.000 1.146 49 L HN 0.169 nan 8.230 nan 0.000 0.447 50 L N 4.518 125.706 121.223 -0.058 0.000 2.334 50 L HA 0.445 4.785 4.340 0.000 0.000 0.273 50 L C 1.137 178.010 176.870 0.004 0.000 1.013 50 L CA -1.048 53.779 54.840 -0.021 0.000 0.816 50 L CB 1.515 43.567 42.059 -0.012 0.000 1.278 50 L HN 0.442 nan 8.230 nan 0.000 0.431 51 V N 0.819 120.746 119.914 0.022 0.000 2.380 51 V HA -0.298 3.822 4.120 0.000 0.000 0.251 51 V C 2.291 178.418 176.094 0.055 0.000 1.063 51 V CA 1.868 64.198 62.300 0.049 0.000 1.055 51 V CB -0.674 31.172 31.823 0.038 0.000 0.657 51 V HN 0.915 nan 8.190 nan 0.000 0.455 52 Q N -0.423 119.398 119.800 0.034 0.000 2.389 52 Q HA -0.237 4.104 4.340 0.000 0.000 0.213 52 Q C 1.018 177.044 176.000 0.045 0.000 0.989 52 Q CA 1.183 57.006 55.803 0.032 0.000 0.891 52 Q CB -0.199 28.550 28.738 0.018 0.000 0.923 52 Q HN 0.590 nan 8.270 nan 0.000 0.455 53 D N 0.099 120.534 120.400 0.059 0.000 2.551 53 D HA -0.012 4.629 4.640 0.000 0.000 0.223 53 D C 0.844 177.227 176.300 0.138 0.000 1.144 53 D CA -0.125 53.926 54.000 0.085 0.000 1.025 53 D CB 0.527 41.370 40.800 0.071 0.000 1.085 53 D HN 0.071 nan 8.370 nan 0.000 0.506 54 V N 1.124 121.092 119.914 0.090 0.000 3.444 54 V HA -0.047 4.073 4.120 0.000 0.000 0.271 54 V C 1.741 177.874 176.094 0.065 0.000 1.188 54 V CA 0.277 62.622 62.300 0.076 0.000 1.168 54 V CB -0.277 31.573 31.823 0.045 0.000 0.810 54 V HN 0.230 nan 8.190 nan 0.000 0.500 55 V N -0.027 119.939 119.914 0.087 0.000 2.446 55 V HA -0.052 4.068 4.120 0.000 0.000 0.244 55 V C 2.107 178.255 176.094 0.089 0.000 1.039 55 V CA 2.149 64.490 62.300 0.068 0.000 1.045 55 V CB -0.427 31.435 31.823 0.065 0.000 0.681 55 V HN 0.627 nan 8.190 nan 0.000 0.459 56 F N 1.764 121.713 119.950 -0.003 0.000 2.051 56 F HA -0.209 4.318 4.527 0.000 0.000 0.296 56 F C 2.435 178.240 175.800 0.009 0.000 1.122 56 F CA 2.494 60.491 58.000 -0.005 0.000 1.201 56 F CB -0.934 38.062 39.000 -0.007 0.000 0.978 56 F HN 0.111 nan 8.300 nan 0.000 0.472 57 T N -0.115 114.347 114.554 -0.153 0.000 2.803 57 T HA -0.246 4.104 4.350 0.000 0.000 0.269 57 T C 1.414 175.995 174.700 -0.199 0.000 1.052 57 T CA 1.736 63.669 62.100 -0.279 0.000 1.136 57 T CB -0.616 68.252 68.868 -0.001 0.000 0.864 57 T HN 0.467 nan 8.240 nan 0.000 0.467 58 D N 0.856 121.197 120.400 -0.098 0.000 2.084 58 D HA -0.116 4.524 4.640 0.000 0.000 0.196 58 D C 2.146 178.404 176.300 -0.070 0.000 0.985 58 D CA 1.425 55.391 54.000 -0.056 0.000 0.826 58 D CB -0.141 40.644 40.800 -0.024 0.000 0.978 58 D HN 0.536 nan 8.370 nan 0.000 0.456 59 E N -1.055 119.081 120.200 -0.107 0.000 2.017 59 E HA -0.227 4.123 4.350 0.000 0.000 0.193 59 E C 2.041 178.581 176.600 -0.101 0.000 0.997 59 E CA 1.000 57.348 56.400 -0.087 0.000 0.804 59 E CB -0.205 29.441 29.700 -0.089 0.000 0.757 59 E HN 0.156 nan 8.360 nan 0.000 0.448 60 M N 1.062 120.468 119.600 -0.323 0.000 2.088 60 M HA -0.182 4.298 4.480 0.000 0.000 0.256 60 M C 2.125 178.366 176.300 -0.099 0.000 1.071 60 M CA 2.178 57.282 55.300 -0.326 0.000 1.097 60 M CB -0.764 31.289 32.600 -0.911 0.000 1.315 60 M HN 0.264 nan 8.290 nan 0.000 0.406 61 A N -1.673 121.063 122.820 -0.139 0.000 1.978 61 A HA -0.242 4.078 4.320 0.000 0.000 0.220 61 A C 2.304 179.885 177.584 -0.004 0.000 1.170 61 A CA 2.041 54.043 52.037 -0.058 0.000 0.636 61 A CB -1.171 17.796 19.000 -0.055 0.000 0.810 61 A HN 0.761 nan 8.150 nan 0.000 0.448 62 H N -2.071 116.979 119.070 -0.034 0.000 2.355 62 H HA -0.076 4.480 4.556 0.000 0.000 0.303 62 H C 1.928 177.261 175.328 0.008 0.000 1.061 62 H CA 1.640 57.677 56.048 -0.019 0.000 1.368 62 H CB -0.329 29.423 29.762 -0.017 0.000 1.412 62 H HN 0.491 nan 8.280 nan 0.000 0.523 63 F N 2.459 122.414 119.950 0.009 0.000 2.120 63 F HA -0.231 4.296 4.527 0.000 0.000 0.300 63 F C 1.715 177.456 175.800 -0.098 0.000 1.095 63 F CA 1.861 59.839 58.000 -0.038 0.000 1.249 63 F CB -0.345 38.632 39.000 -0.039 0.000 0.995 63 F HN 0.092 nan 8.300 nan 0.000 0.480 64 D N 0.172 120.507 120.400 -0.109 0.000 2.350 64 D HA -0.091 4.549 4.640 0.000 0.000 0.216 64 D C 1.347 177.496 176.300 -0.251 0.000 0.968 64 D CA 0.944 54.819 54.000 -0.209 0.000 0.894 64 D CB -0.225 40.535 40.800 -0.067 0.000 0.909 64 D HN 0.453 nan 8.370 nan 0.000 0.520 65 R N 0.117 120.445 120.500 -0.287 0.000 2.662 65 R HA 0.202 4.542 4.340 0.000 0.000 0.396 65 R C 0.945 177.034 176.300 -0.352 0.000 1.096 65 R CA -0.101 55.825 56.100 -0.290 0.000 1.081 65 R CB 0.606 30.742 30.300 -0.273 0.000 1.382 65 R HN 0.147 nan 8.270 nan 0.000 0.580 66 E N 0.972 120.950 120.200 -0.369 0.000 2.152 66 E HA -0.029 4.321 4.350 0.000 0.000 0.192 66 E C 0.309 176.741 176.600 -0.280 0.000 0.983 66 E CA 0.753 56.943 56.400 -0.351 0.000 0.818 66 E CB 0.279 29.782 29.700 -0.329 0.000 0.758 66 E HN 0.121 nan 8.360 nan 0.000 0.467 67 R N 1.455 121.831 120.500 -0.208 0.000 2.410 67 R HA 0.382 4.722 4.340 0.000 0.000 0.288 67 R C 0.519 176.798 176.300 -0.035 0.000 1.051 67 R CA -0.197 55.844 56.100 -0.098 0.000 1.021 67 R CB 0.823 31.065 30.300 -0.096 0.000 1.032 67 R HN 0.147 nan 8.270 nan 0.000 0.481 68 I N -1.250 119.349 120.570 0.047 0.000 2.957 68 I HA 0.581 4.751 4.170 0.000 0.000 0.310 68 I C -2.335 173.789 176.117 0.013 0.000 1.063 68 I CA -3.044 58.274 61.300 0.030 0.000 1.033 68 I CB 1.868 39.922 38.000 0.090 0.000 1.230 68 I HN 0.241 nan 8.210 nan 0.000 0.447 69 P HA 0.110 nan 4.420 nan 0.000 0.268 69 P C -0.854 176.456 177.300 0.016 0.000 1.204 69 P CA -0.077 63.020 63.100 -0.005 0.000 0.768 69 P CB 0.454 32.147 31.700 -0.012 0.000 0.842 70 E N 3.020 123.241 120.200 0.035 0.000 2.371 70 E HA 0.159 4.509 4.350 0.000 0.000 0.257 70 E C -0.494 176.128 176.600 0.036 0.000 1.134 70 E CA -0.824 55.604 56.400 0.046 0.000 0.919 70 E CB 0.661 30.393 29.700 0.055 0.000 1.025 70 E HN 0.280 nan 8.360 nan 0.000 0.438 71 R N 0.920 121.444 120.500 0.041 0.000 2.640 71 R HA -0.035 4.305 4.340 0.000 0.000 0.270 71 R C 1.080 177.398 176.300 0.030 0.000 1.024 71 R CA 0.152 56.268 56.100 0.027 0.000 1.085 71 R CB 0.525 30.857 30.300 0.052 0.000 0.963 71 R HN 0.574 nan 8.270 nan 0.000 0.426 72 V N 3.377 123.296 119.914 0.008 0.000 2.720 72 V HA -0.094 4.026 4.120 0.000 0.000 0.256 72 V C 0.464 176.584 176.094 0.043 0.000 1.082 72 V CA 1.633 63.944 62.300 0.018 0.000 1.101 72 V CB 0.029 31.854 31.823 0.004 0.000 0.693 72 V HN 0.538 nan 8.190 nan 0.000 0.479 73 V N -4.046 115.922 119.914 0.090 0.000 3.048 73 V HA 0.566 4.686 4.120 0.000 0.000 0.303 73 V C -0.005 176.265 176.094 0.293 0.000 1.214 73 V CA -0.538 61.862 62.300 0.167 0.000 0.984 73 V CB 1.413 33.415 31.823 0.299 0.000 1.054 73 V HN 0.473 nan 8.190 nan 0.000 0.430 74 H N 0.994 120.094 119.070 0.050 0.000 2.903 74 H HA -0.214 4.342 4.556 0.000 0.000 0.285 74 H C 1.518 176.883 175.328 0.061 0.000 1.231 74 H CA 0.733 56.820 56.048 0.065 0.000 1.135 74 H CB -1.143 28.663 29.762 0.074 0.000 1.328 74 H HN 1.287 nan 8.280 nan 0.000 0.388 75 A N 0.657 123.555 122.820 0.130 0.000 1.933 75 A HA -0.115 4.205 4.320 0.000 0.000 0.218 75 A C 1.490 179.149 177.584 0.125 0.000 1.175 75 A CA 1.576 53.678 52.037 0.108 0.000 0.628 75 A CB -0.001 19.041 19.000 0.069 0.000 0.814 75 A HN 0.273 nan 8.150 nan 0.000 0.444 76 K N -0.339 120.129 120.400 0.114 0.000 2.258 76 K HA 0.511 4.831 4.320 0.000 0.000 0.284 76 K C 0.035 176.740 176.600 0.175 0.000 1.051 76 K CA 0.715 57.082 56.287 0.133 0.000 0.923 76 K CB 0.756 33.315 32.500 0.099 0.000 1.046 76 K HN 0.411 nan 8.250 nan 0.000 0.474 77 G N 1.054 109.989 108.800 0.224 0.000 2.430 77 G HA2 0.655 4.615 3.960 0.000 0.000 0.300 77 G HA3 0.655 4.615 3.960 0.000 0.000 0.300 77 G C -1.861 173.240 174.900 0.335 0.000 1.330 77 G CA -0.337 44.914 45.100 0.251 0.000 0.813 77 G HN 0.744 nan 8.290 nan 0.000 0.487 78 A N -1.506 121.500 122.820 0.309 0.000 2.572 78 A HA 1.003 5.323 4.320 0.000 0.000 0.295 78 A C -0.065 177.655 177.584 0.225 0.000 1.072 78 A CA 0.151 52.409 52.037 0.368 0.000 0.691 78 A CB 1.768 20.997 19.000 0.382 0.000 1.291 78 A HN 2.215 nan 8.150 nan 0.000 0.404 79 G N -0.973 107.919 108.800 0.152 0.000 2.658 79 G HA2 0.954 4.914 3.960 0.000 0.000 0.292 79 G HA3 0.954 4.914 3.960 0.000 0.000 0.292 79 G C -0.677 174.136 174.900 -0.144 0.000 1.320 79 G CA -0.058 45.004 45.100 -0.063 0.000 0.933 79 G HN 2.086 nan 8.290 nan 0.000 0.476 80 A N -0.751 121.842 122.820 -0.378 0.000 2.610 80 A HA 0.818 5.138 4.320 0.000 0.000 0.291 80 A C -1.925 175.283 177.584 -0.626 0.000 1.086 80 A CA -0.707 51.090 52.037 -0.401 0.000 0.677 80 A CB 1.032 20.023 19.000 -0.014 0.000 1.278 80 A HN 0.708 nan 8.150 nan 0.000 0.414 81 F N -0.056 119.946 119.950 0.086 0.000 2.522 81 F HA 0.838 5.365 4.527 0.000 0.000 0.324 81 F C 0.980 176.810 175.800 0.051 0.000 1.077 81 F CA 0.432 58.475 58.000 0.071 0.000 0.944 81 F CB 2.503 41.554 39.000 0.085 0.000 1.175 81 F HN 1.048 nan 8.300 nan 0.000 0.468 82 G N 0.432 109.372 108.800 0.233 0.000 2.635 82 G HA2 0.518 4.479 3.960 0.000 0.000 0.194 82 G HA3 0.518 4.479 3.960 0.000 0.000 0.194 82 G C -2.060 172.976 174.900 0.226 0.000 1.198 82 G CA -0.429 44.750 45.100 0.132 0.000 0.972 82 G HN 0.690 nan 8.290 nan 0.000 0.520 83 Y N -1.649 118.724 120.300 0.121 0.000 2.655 83 Y HA 0.836 5.386 4.550 0.000 0.000 0.336 83 Y C -1.783 174.258 175.900 0.234 0.000 1.154 83 Y CA -2.292 55.903 58.100 0.158 0.000 1.055 83 Y CB 1.593 40.124 38.460 0.118 0.000 1.295 83 Y HN 0.716 nan 8.280 nan 0.000 0.465 84 F N 1.398 121.584 119.950 0.393 0.000 2.508 84 F HA 0.693 5.220 4.527 0.000 0.000 0.325 84 F C -1.005 175.031 175.800 0.393 0.000 1.090 84 F CA -0.888 57.310 58.000 0.330 0.000 0.945 84 F CB 1.917 41.147 39.000 0.383 0.000 1.156 84 F HN 0.669 nan 8.300 nan 0.000 0.463 85 E N 4.453 124.296 120.200 -0.595 0.000 2.241 85 E HA 0.332 4.682 4.350 0.000 0.000 0.263 85 E C -1.436 174.762 176.600 -0.670 0.000 0.882 85 E CA -0.814 55.329 56.400 -0.428 0.000 0.769 85 E CB 2.472 32.180 29.700 0.014 0.000 1.185 85 E HN 0.463 nan 8.360 nan 0.000 0.415 86 V N 3.109 122.759 119.914 -0.441 0.000 2.387 86 V HA 0.040 4.160 4.120 0.000 0.000 0.260 86 V C 1.454 177.524 176.094 -0.040 0.000 1.054 86 V CA 0.170 62.359 62.300 -0.186 0.000 0.967 86 V CB 0.209 32.028 31.823 -0.007 0.000 1.036 86 V HN 0.815 nan 8.190 nan 0.000 0.481 87 T N 0.641 115.217 114.554 0.036 0.000 3.037 87 T HA 0.147 4.498 4.350 0.000 0.000 0.252 87 T C 0.477 175.090 174.700 -0.144 0.000 1.073 87 T CA 0.389 62.505 62.100 0.027 0.000 1.091 87 T CB -0.005 68.962 68.868 0.165 0.000 0.935 87 T HN 0.655 nan 8.240 nan 0.000 0.488 88 H N 0.813 119.903 119.070 0.033 0.000 2.717 88 H HA 0.544 5.100 4.556 0.000 0.000 0.366 88 H C -1.238 174.127 175.328 0.061 0.000 1.132 88 H CA -1.349 54.729 56.048 0.050 0.000 1.180 88 H CB 1.298 31.092 29.762 0.053 0.000 1.678 88 H HN 0.085 nan 8.280 nan 0.000 0.537 89 D N 2.802 123.298 120.400 0.161 0.000 2.339 89 D HA 0.055 4.695 4.640 0.000 0.000 0.256 89 D C 0.538 176.921 176.300 0.139 0.000 1.214 89 D CA -0.111 53.968 54.000 0.132 0.000 0.877 89 D CB 0.674 41.533 40.800 0.097 0.000 1.111 89 D HN 0.684 nan 8.370 nan 0.000 0.478 90 I N 0.850 121.489 120.570 0.115 0.000 4.147 90 I HA 0.096 4.266 4.170 0.000 0.000 0.329 90 I C 2.018 178.221 176.117 0.143 0.000 1.424 90 I CA -0.350 61.034 61.300 0.141 0.000 1.127 90 I CB 0.125 38.137 38.000 0.019 0.000 1.128 90 I HN 0.275 nan 8.210 nan 0.000 0.417 91 T N 0.994 115.617 114.554 0.115 0.000 2.848 91 T HA -0.262 4.088 4.350 0.000 0.000 0.269 91 T C 1.793 176.530 174.700 0.062 0.000 1.081 91 T CA 2.030 64.197 62.100 0.112 0.000 1.125 91 T CB -0.690 68.239 68.868 0.101 0.000 0.848 91 T HN 0.684 nan 8.240 nan 0.000 0.503 92 R N -1.006 119.492 120.500 -0.004 0.000 2.346 92 R HA 0.208 4.548 4.340 0.000 0.000 0.199 92 R C 1.116 177.282 176.300 -0.223 0.000 1.015 92 R CA 0.654 56.676 56.100 -0.129 0.000 1.058 92 R CB -0.573 29.598 30.300 -0.215 0.000 0.921 92 R HN 0.446 nan 8.270 nan 0.000 0.475 93 Y N -0.732 119.583 120.300 0.025 0.000 2.701 93 Y HA 0.296 4.846 4.550 0.000 0.000 0.275 93 Y C 0.789 176.703 175.900 0.024 0.000 1.133 93 Y CA 0.271 58.384 58.100 0.022 0.000 1.241 93 Y CB 0.847 39.315 38.460 0.014 0.000 1.389 93 Y HN 0.143 nan 8.280 nan 0.000 0.486 94 S N 0.104 115.928 115.700 0.207 0.000 2.595 94 S HA 0.368 4.839 4.470 0.000 0.000 0.281 94 S C -0.103 174.588 174.600 0.152 0.000 1.117 94 S CA -0.693 57.602 58.200 0.159 0.000 0.873 94 S CB 1.893 65.207 63.200 0.191 0.000 1.108 94 S HN 0.308 nan 8.310 nan 0.000 0.477 95 K N 1.309 121.767 120.400 0.098 0.000 2.358 95 K HA 0.496 4.817 4.320 0.000 0.000 0.197 95 K C 0.675 177.294 176.600 0.031 0.000 1.025 95 K CA 0.118 56.445 56.287 0.068 0.000 1.104 95 K CB -0.002 32.517 32.500 0.031 0.000 0.855 95 K HN 0.679 nan 8.250 nan 0.000 0.531 96 A N 2.566 125.386 122.820 -0.000 0.000 2.583 96 A HA -0.080 4.240 4.320 0.000 0.000 0.249 96 A C 0.688 178.150 177.584 -0.203 0.000 1.035 96 A CA 0.248 52.153 52.037 -0.219 0.000 0.777 96 A CB 0.052 18.730 19.000 -0.536 0.000 0.942 96 A HN 0.397 nan 8.150 nan 0.000 0.516 97 K N 2.223 122.509 120.400 -0.191 0.000 2.442 97 K HA -0.077 4.243 4.320 0.000 0.000 0.198 97 K C 1.563 178.060 176.600 -0.171 0.000 1.044 97 K CA 1.020 57.234 56.287 -0.121 0.000 0.948 97 K CB -0.104 32.344 32.500 -0.087 0.000 0.762 97 K HN 0.597 nan 8.250 nan 0.000 0.472 98 V N 0.498 120.191 119.914 -0.369 0.000 2.809 98 V HA -0.155 3.966 4.120 0.000 0.000 0.256 98 V C 0.834 176.815 176.094 -0.187 0.000 1.080 98 V CA 1.497 63.578 62.300 -0.365 0.000 1.102 98 V CB -0.231 31.186 31.823 -0.677 0.000 0.705 98 V HN 0.168 nan 8.190 nan 0.000 0.475 99 F N -0.416 119.555 119.950 0.034 0.000 2.695 99 F HA 0.323 4.851 4.527 0.000 0.000 0.303 99 F C 1.864 177.681 175.800 0.028 0.000 1.091 99 F CA -0.461 57.587 58.000 0.080 0.000 1.300 99 F CB -0.610 38.438 39.000 0.080 0.000 1.071 99 F HN 0.158 nan 8.300 nan 0.000 0.578 100 E N 0.574 120.840 120.200 0.109 0.000 2.217 100 E HA -0.282 4.068 4.350 0.000 0.000 0.219 100 E C -0.005 176.691 176.600 0.160 0.000 1.070 100 E CA 2.287 58.741 56.400 0.089 0.000 0.889 100 E CB -0.222 29.496 29.700 0.030 0.000 0.768 100 E HN 0.662 nan 8.360 nan 0.000 0.465 101 H N -3.540 115.599 119.070 0.114 0.000 3.079 101 H HA 0.378 4.934 4.556 0.000 0.000 0.356 101 H C -0.828 174.544 175.328 0.073 0.000 1.221 101 H CA -0.846 55.252 56.048 0.082 0.000 1.185 101 H CB 0.047 29.839 29.762 0.050 0.000 1.882 101 H HN -0.105 nan 8.280 nan 0.000 0.543 102 I N 2.118 122.850 120.570 0.270 0.000 2.752 102 I HA 0.212 4.382 4.170 0.000 0.000 0.287 102 I C 1.447 177.719 176.117 0.258 0.000 1.188 102 I CA 1.844 63.245 61.300 0.167 0.000 1.427 102 I CB 0.497 38.544 38.000 0.078 0.000 1.365 102 I HN 1.133 nan 8.210 nan 0.000 0.585 103 G N 4.525 113.391 108.800 0.109 0.000 2.195 103 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 103 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 103 G C 0.459 175.416 174.900 0.096 0.000 0.984 103 G CA -0.160 45.002 45.100 0.104 0.000 0.633 103 G HN 0.605 nan 8.290 nan 0.000 0.525 104 K N 0.872 121.254 120.400 -0.030 0.000 2.379 104 K HA 0.466 4.786 4.320 0.000 0.000 0.284 104 K C 0.205 176.750 176.600 -0.092 0.000 1.044 104 K CA -0.324 55.839 56.287 -0.207 0.000 0.974 104 K CB 0.236 32.340 32.500 -0.661 0.000 0.962 104 K HN 0.266 nan 8.250 nan 0.000 0.474 105 R N 1.891 122.376 120.500 -0.025 0.000 2.338 105 R HA 0.260 4.600 4.340 0.000 0.000 0.317 105 R C -1.024 175.366 176.300 0.149 0.000 0.968 105 R CA -0.316 55.808 56.100 0.040 0.000 0.849 105 R CB 1.995 32.240 30.300 -0.090 0.000 1.128 105 R HN 0.473 nan 8.270 nan 0.000 0.448 106 T N 5.820 120.567 114.554 0.321 0.000 2.809 106 T HA 0.325 4.675 4.350 0.000 0.000 0.284 106 T C -2.510 172.412 174.700 0.370 0.000 0.992 106 T CA -1.649 60.653 62.100 0.337 0.000 0.957 106 T CB 1.609 70.724 68.868 0.411 0.000 0.942 106 T HN 0.365 nan 8.240 nan 0.000 0.439 107 P HA 0.157 nan 4.420 nan 0.000 0.261 107 P C -0.566 176.948 177.300 0.355 0.000 1.183 107 P CA -0.075 63.233 63.100 0.346 0.000 0.761 107 P CB 0.139 32.042 31.700 0.339 0.000 0.785 108 I N -0.024 120.687 120.570 0.236 0.000 2.785 108 I HA 0.875 5.045 4.170 0.000 0.000 0.302 108 I C -1.092 175.090 176.117 0.108 0.000 1.069 108 I CA -1.507 59.766 61.300 -0.044 0.000 1.045 108 I CB 2.642 40.423 38.000 -0.365 0.000 1.236 108 I HN 0.248 nan 8.210 nan 0.000 0.429 109 A N 4.613 127.422 122.820 -0.019 0.000 2.374 109 A HA 0.913 5.233 4.320 0.000 0.000 0.317 109 A C -1.001 176.514 177.584 -0.115 0.000 1.094 109 A CA -0.653 51.453 52.037 0.115 0.000 0.765 109 A CB 1.828 21.028 19.000 0.335 0.000 1.268 109 A HN 0.640 nan 8.150 nan 0.000 0.438 110 V N 1.342 121.127 119.914 -0.214 0.000 2.888 110 V HA 0.656 4.776 4.120 0.000 0.000 0.309 110 V C -0.276 175.592 176.094 -0.376 0.000 1.114 110 V CA -0.680 61.407 62.300 -0.356 0.000 0.940 110 V CB 2.088 33.627 31.823 -0.473 0.000 1.021 110 V HN 0.967 nan 8.190 nan 0.000 0.426 111 R N 2.264 122.462 120.500 -0.504 0.000 2.532 111 R HA 0.660 5.000 4.340 0.000 0.000 0.297 111 R C -1.914 174.033 176.300 -0.588 0.000 0.984 111 R CA -0.419 55.456 56.100 -0.375 0.000 0.884 111 R CB 1.404 31.665 30.300 -0.064 0.000 1.182 111 R HN 0.561 nan 8.270 nan 0.000 0.442 112 F N 1.492 121.250 119.950 -0.320 0.000 2.432 112 F HA 0.583 5.111 4.527 0.000 0.000 0.329 112 F C 0.458 176.075 175.800 -0.305 0.000 1.076 112 F CA 0.006 57.689 58.000 -0.529 0.000 1.018 112 F CB 2.155 40.445 39.000 -1.185 0.000 1.201 112 F HN 0.637 nan 8.300 nan 0.000 0.489 113 S N -1.158 114.550 115.700 0.013 0.000 2.627 113 S HA 0.554 5.024 4.470 0.000 0.000 0.268 113 S C -0.626 174.060 174.600 0.143 0.000 1.130 113 S CA -0.660 57.623 58.200 0.137 0.000 0.819 113 S CB 0.977 64.290 63.200 0.189 0.000 1.100 113 S HN 0.685 nan 8.310 nan 0.000 0.465 114 T N -0.800 113.811 114.554 0.094 0.000 3.204 114 T HA 0.721 5.071 4.350 0.000 0.000 0.312 114 T C 0.900 175.454 174.700 -0.242 0.000 1.254 114 T CA 0.296 62.397 62.100 0.001 0.000 0.913 114 T CB -0.190 68.690 68.868 0.020 0.000 2.143 114 T HN 0.894 nan 8.240 nan 0.000 0.569 115 V N -0.690 119.068 119.914 -0.261 0.000 3.415 115 V HA 0.380 4.500 4.120 0.000 0.000 0.204 115 V C 2.576 178.538 176.094 -0.220 0.000 1.365 115 V CA 0.510 62.541 62.300 -0.449 0.000 1.310 115 V CB -0.635 30.965 31.823 -0.373 0.000 1.231 115 V HN 0.933 nan 8.190 nan 0.000 0.538 116 A N 0.730 123.442 122.820 -0.180 0.000 1.855 116 A HA 0.310 4.630 4.320 0.000 0.000 0.213 116 A C 1.646 179.158 177.584 -0.120 0.000 1.195 116 A CA 1.173 53.104 52.037 -0.176 0.000 0.610 116 A CB -1.241 17.631 19.000 -0.214 0.000 0.837 116 A HN 0.677 nan 8.150 nan 0.000 0.444 117 G N 0.370 109.117 108.800 -0.089 0.000 2.464 117 G HA2 0.320 4.280 3.960 0.000 0.000 0.231 117 G HA3 0.320 4.280 3.960 0.000 0.000 0.231 117 G C -0.150 174.731 174.900 -0.030 0.000 1.267 117 G CA 0.045 45.111 45.100 -0.057 0.000 0.863 117 G HN 0.539 nan 8.290 nan 0.000 0.559 118 E N 0.727 120.912 120.200 -0.026 0.000 2.849 118 E HA 0.328 4.678 4.350 0.000 0.000 0.257 118 E C 1.876 178.490 176.600 0.022 0.000 1.306 118 E CA -0.161 56.239 56.400 -0.001 0.000 1.058 118 E CB 0.302 29.999 29.700 -0.004 0.000 1.249 118 E HN 0.292 nan 8.360 nan 0.000 0.638 119 S N -0.200 115.522 115.700 0.036 0.000 2.393 119 S HA -0.210 4.260 4.470 0.000 0.000 0.234 119 S C 1.595 176.217 174.600 0.037 0.000 1.064 119 S CA 1.759 59.988 58.200 0.049 0.000 1.088 119 S CB -0.563 62.667 63.200 0.050 0.000 0.939 119 S HN 0.676 nan 8.310 nan 0.000 0.448 120 G N 0.925 109.738 108.800 0.022 0.000 3.371 120 G HA2 0.293 4.253 3.960 0.000 0.000 0.248 120 G HA3 0.293 4.253 3.960 0.000 0.000 0.248 120 G C 0.321 175.229 174.900 0.013 0.000 1.161 120 G CA 0.248 45.357 45.100 0.015 0.000 0.796 120 G HN 0.580 nan 8.290 nan 0.000 0.539 121 S N -0.077 115.631 115.700 0.013 0.000 2.608 121 S HA 0.649 5.119 4.470 0.000 0.000 0.261 121 S C 0.564 175.177 174.600 0.021 0.000 1.314 121 S CA 0.016 58.221 58.200 0.008 0.000 0.992 121 S CB 1.485 64.684 63.200 -0.003 0.000 0.935 121 S HN 0.628 nan 8.310 nan 0.000 0.564 122 A N 0.685 123.517 122.820 0.020 0.000 2.340 122 A HA 0.391 4.711 4.320 0.000 0.000 0.268 122 A C 0.666 178.276 177.584 0.043 0.000 1.100 122 A CA -0.535 51.519 52.037 0.029 0.000 0.803 122 A CB -0.067 18.947 19.000 0.023 0.000 1.043 122 A HN 0.899 nan 8.150 nan 0.000 0.488 123 D N 0.413 120.847 120.400 0.058 0.000 2.103 123 D HA -0.044 4.596 4.640 0.000 0.000 0.199 123 D C 1.288 177.632 176.300 0.074 0.000 0.978 123 D CA 2.150 56.198 54.000 0.079 0.000 0.829 123 D CB -0.172 40.680 40.800 0.087 0.000 0.981 123 D HN 0.659 nan 8.370 nan 0.000 0.464 124 T N 0.078 114.664 114.554 0.054 0.000 3.945 124 T HA 0.405 4.755 4.350 0.000 0.000 0.306 124 T C 0.210 174.924 174.700 0.023 0.000 1.475 124 T CA -0.605 61.513 62.100 0.031 0.000 1.177 124 T CB -0.675 68.171 68.868 -0.038 0.000 1.272 124 T HN -0.039 nan 8.240 nan 0.000 0.930 125 V N -0.371 119.564 119.914 0.036 0.000 3.078 125 V HA 0.672 4.792 4.120 0.000 0.000 0.311 125 V C -0.132 175.980 176.094 0.029 0.000 1.138 125 V CA -1.922 60.394 62.300 0.028 0.000 1.007 125 V CB 1.945 33.779 31.823 0.018 0.000 1.045 125 V HN 0.633 nan 8.190 nan 0.000 0.432 126 R N 1.869 122.379 120.500 0.016 0.000 2.449 126 R HA 0.508 4.848 4.340 0.000 0.000 0.296 126 R C -0.944 175.351 176.300 -0.008 0.000 1.047 126 R CA 0.686 56.780 56.100 -0.010 0.000 1.018 126 R CB 0.013 30.265 30.300 -0.081 0.000 0.962 126 R HN 1.013 nan 8.270 nan 0.000 0.428 127 D N 3.384 123.794 120.400 0.017 0.000 2.951 127 D HA 0.184 4.824 4.640 0.000 0.000 0.262 127 D C -2.797 173.543 176.300 0.066 0.000 1.110 127 D CA -0.958 53.060 54.000 0.031 0.000 0.724 127 D CB 1.519 42.319 40.800 0.001 0.000 1.516 127 D HN 0.234 nan 8.370 nan 0.000 0.447 128 P HA 0.356 nan 4.420 nan 0.000 0.274 128 P C -0.683 176.678 177.300 0.102 0.000 1.264 128 P CA -0.379 62.785 63.100 0.107 0.000 0.795 128 P CB 0.505 32.322 31.700 0.196 0.000 1.064 129 R N -0.247 120.339 120.500 0.142 0.000 2.628 129 R HA 0.534 4.874 4.340 0.000 0.000 0.288 129 R C -0.038 176.406 176.300 0.239 0.000 0.980 129 R CA -0.685 55.520 56.100 0.175 0.000 0.891 129 R CB 1.665 32.088 30.300 0.205 0.000 1.188 129 R HN 0.625 nan 8.270 nan 0.000 0.450 130 G N 1.552 110.512 108.800 0.266 0.000 2.370 130 G HA2 0.381 4.341 3.960 0.000 0.000 0.272 130 G HA3 0.381 4.341 3.960 0.000 0.000 0.272 130 G C -0.966 174.001 174.900 0.111 0.000 1.208 130 G CA -0.024 45.242 45.100 0.278 0.000 0.856 130 G HN 0.372 nan 8.290 nan 0.000 0.500 131 F N 3.152 123.027 119.950 -0.124 0.000 2.622 131 F HA 0.586 5.113 4.527 0.000 0.000 0.338 131 F C 0.389 175.929 175.800 -0.434 0.000 1.334 131 F CA -1.919 55.901 58.000 -0.299 0.000 1.179 131 F CB 0.682 39.636 39.000 -0.078 0.000 1.471 131 F HN 0.611 nan 8.300 nan 0.000 0.576 132 A N 3.088 125.653 122.820 -0.425 0.000 2.320 132 A HA 0.708 5.028 4.320 0.000 0.000 0.287 132 A C -0.907 176.135 177.584 -0.902 0.000 1.181 132 A CA -0.311 51.212 52.037 -0.856 0.000 0.831 132 A CB 0.500 18.548 19.000 -1.586 0.000 1.102 132 A HN 0.283 nan 8.150 nan 0.000 0.513 133 V N 2.933 122.372 119.914 -0.792 0.000 2.604 133 V HA 0.531 4.652 4.120 0.000 0.000 0.305 133 V C 0.007 175.688 176.094 -0.688 0.000 1.043 133 V CA -0.765 61.070 62.300 -0.776 0.000 0.888 133 V CB 1.817 33.028 31.823 -1.020 0.000 0.995 133 V HN 0.927 nan 8.190 nan 0.000 0.429 134 K N 3.503 123.524 120.400 -0.632 0.000 2.376 134 K HA 0.635 4.955 4.320 0.000 0.000 0.257 134 K C -1.961 174.101 176.600 -0.895 0.000 0.939 134 K CA -0.492 55.445 56.287 -0.584 0.000 0.809 134 K CB 1.348 33.628 32.500 -0.367 0.000 1.121 134 K HN 0.483 nan 8.250 nan 0.000 0.425 135 F N 3.846 123.493 119.950 -0.505 0.000 2.426 135 F HA 0.317 4.844 4.527 0.000 0.000 0.348 135 F C -0.618 174.961 175.800 -0.370 0.000 1.124 135 F CA -0.781 57.006 58.000 -0.355 0.000 1.008 135 F CB 0.840 39.696 39.000 -0.240 0.000 1.139 135 F HN 0.379 nan 8.300 nan 0.000 0.452 136 Y N 1.830 122.103 120.300 -0.046 0.000 2.627 136 Y HA 0.310 4.861 4.550 0.000 0.000 0.347 136 Y C 0.993 176.804 175.900 -0.148 0.000 1.099 136 Y CA -0.775 57.188 58.100 -0.229 0.000 1.408 136 Y CB 0.037 38.148 38.460 -0.582 0.000 1.247 136 Y HN 0.622 nan 8.280 nan 0.000 0.506 137 T N -2.085 112.475 114.554 0.010 0.000 2.910 137 T HA 0.293 4.643 4.350 0.000 0.000 0.279 137 T C 0.814 175.494 174.700 -0.035 0.000 0.989 137 T CA -0.752 61.342 62.100 -0.010 0.000 0.968 137 T CB 1.185 70.023 68.868 -0.050 0.000 1.135 137 T HN 0.521 nan 8.240 nan 0.000 0.562 138 E N -0.377 119.803 120.200 -0.034 0.000 2.481 138 E HA 0.100 4.450 4.350 0.000 0.000 0.195 138 E C 0.290 176.867 176.600 -0.040 0.000 1.047 138 E CA 0.276 56.658 56.400 -0.029 0.000 0.867 138 E CB 0.092 29.782 29.700 -0.016 0.000 0.858 138 E HN 0.517 nan 8.360 nan 0.000 0.513 139 D N 0.111 120.477 120.400 -0.057 0.000 2.463 139 D HA 0.246 4.886 4.640 0.000 0.000 0.224 139 D C 0.404 176.668 176.300 -0.059 0.000 1.174 139 D CA 0.502 54.464 54.000 -0.062 0.000 0.829 139 D CB 0.430 41.177 40.800 -0.088 0.000 0.993 139 D HN 0.185 nan 8.370 nan 0.000 0.497 140 G N 0.569 109.338 108.800 -0.051 0.000 2.548 140 G HA2 -0.216 3.744 3.960 0.000 0.000 0.208 140 G HA3 -0.216 3.744 3.960 0.000 0.000 0.208 140 G C -0.554 174.319 174.900 -0.045 0.000 1.308 140 G CA -0.977 44.094 45.100 -0.048 0.000 0.924 140 G HN 0.155 nan 8.290 nan 0.000 0.540 141 N N -0.399 118.273 118.700 -0.046 0.000 2.473 141 N HA 0.565 5.305 4.740 0.000 0.000 0.291 141 N C -0.966 174.572 175.510 0.046 0.000 1.083 141 N CA -0.270 52.745 53.050 -0.059 0.000 0.951 141 N CB 1.514 39.909 38.487 -0.152 0.000 1.164 141 N HN 0.683 nan 8.380 nan 0.000 0.480 142 W N 1.984 123.199 121.300 -0.142 0.000 2.475 142 W HA 0.389 5.049 4.660 0.000 0.000 0.317 142 W C -1.342 175.155 176.519 -0.037 0.000 1.046 142 W CA -0.845 56.418 57.345 -0.136 0.000 1.215 142 W CB 0.667 29.957 29.460 -0.282 0.000 1.335 142 W HN 0.325 nan 8.180 nan 0.000 0.471 143 D N 5.737 126.079 120.400 -0.097 0.000 2.381 143 D HA 0.190 4.830 4.640 0.000 0.000 0.235 143 D C -0.950 175.027 176.300 -0.539 0.000 1.068 143 D CA -0.382 53.458 54.000 -0.266 0.000 0.832 143 D CB 1.806 42.590 40.800 -0.026 0.000 1.101 143 D HN 0.287 nan 8.370 nan 0.000 0.515 144 L N 4.617 125.375 121.223 -0.774 0.000 2.360 144 L HA 0.258 4.599 4.340 0.000 0.000 0.265 144 L C -0.903 175.686 176.870 -0.468 0.000 1.066 144 L CA -0.733 53.660 54.840 -0.746 0.000 0.929 144 L CB 0.726 42.108 42.059 -1.129 0.000 1.306 144 L HN 0.072 nan 8.230 nan 0.000 0.434 145 V N 5.077 124.807 119.914 -0.305 0.000 2.229 145 V HA 0.461 4.581 4.120 0.000 0.000 0.245 145 V C 1.171 177.185 176.094 -0.133 0.000 1.243 145 V CA 0.094 62.224 62.300 -0.282 0.000 1.176 145 V CB -0.392 31.261 31.823 -0.282 0.000 1.323 145 V HN 0.780 nan 8.190 nan 0.000 0.499 146 G N 3.132 111.881 108.800 -0.085 0.000 2.521 146 G HA2 0.548 4.508 3.960 0.000 0.000 0.323 146 G HA3 0.548 4.508 3.960 0.000 0.000 0.323 146 G C -0.536 174.397 174.900 0.055 0.000 1.211 146 G CA -0.605 44.512 45.100 0.029 0.000 0.979 146 G HN 0.479 nan 8.290 nan 0.000 0.490 147 N N -1.478 117.262 118.700 0.066 0.000 2.619 147 N HA 0.189 4.929 4.740 0.000 0.000 0.294 147 N C 0.541 176.135 175.510 0.141 0.000 1.279 147 N CA -0.672 52.457 53.050 0.131 0.000 0.867 147 N CB 1.344 39.901 38.487 0.116 0.000 1.329 147 N HN 0.701 nan 8.380 nan 0.000 0.557 148 N N -1.823 116.965 118.700 0.147 0.000 2.295 148 N HA 0.019 4.760 4.740 0.000 0.000 0.221 148 N C -0.470 174.923 175.510 -0.196 0.000 1.129 148 N CA -0.202 52.964 53.050 0.194 0.000 0.836 148 N CB 0.457 39.106 38.487 0.271 0.000 1.040 148 N HN 0.254 nan 8.380 nan 0.000 0.494 149 T N -0.028 114.236 114.554 -0.484 0.000 2.903 149 T HA 0.389 4.739 4.350 0.000 0.000 0.299 149 T C -2.505 171.659 174.700 -0.894 0.000 1.093 149 T CA -2.019 59.504 62.100 -0.963 0.000 1.002 149 T CB 2.031 70.382 68.868 -0.862 0.000 1.127 149 T HN -0.116 nan 8.240 nan 0.000 0.488 150 P HA 0.291 nan 4.420 nan 0.000 0.261 150 P C 0.298 177.394 177.300 -0.340 0.000 1.268 150 P CA 0.030 62.849 63.100 -0.469 0.000 0.833 150 P CB -0.266 31.306 31.700 -0.214 0.000 1.231 151 I N -6.410 113.925 120.570 -0.392 0.000 3.567 151 I HA 0.735 4.905 4.170 0.000 0.000 0.302 151 I C -1.217 174.827 176.117 -0.122 0.000 1.158 151 I CA -1.521 59.614 61.300 -0.275 0.000 1.027 151 I CB 1.560 39.359 38.000 -0.334 0.000 1.363 151 I HN -0.304 nan 8.210 nan 0.000 0.480 152 F N -0.828 118.958 119.950 -0.274 0.000 2.741 152 F HA 0.483 5.010 4.527 0.000 0.000 0.313 152 F C -0.419 175.296 175.800 -0.142 0.000 1.153 152 F CA -0.889 57.029 58.000 -0.136 0.000 0.931 152 F CB 1.569 40.576 39.000 0.011 0.000 1.335 152 F HN 0.395 nan 8.300 nan 0.000 0.460 153 F N 2.530 122.014 119.950 -0.776 0.000 2.365 153 F HA 0.109 4.636 4.527 0.000 0.000 0.300 153 F C 0.803 176.454 175.800 -0.248 0.000 1.090 153 F CA 1.039 58.698 58.000 -0.568 0.000 1.408 153 F CB -0.451 37.997 39.000 -0.921 0.000 1.060 153 F HN 0.189 nan 8.300 nan 0.000 0.534 154 I N -2.678 118.005 120.570 0.187 0.000 3.095 154 I HA 0.450 4.621 4.170 0.000 0.000 0.310 154 I C 0.365 176.617 176.117 0.225 0.000 1.196 154 I CA -1.062 60.355 61.300 0.194 0.000 0.985 154 I CB 2.415 40.558 38.000 0.239 0.000 1.250 154 I HN -0.133 nan 8.210 nan 0.000 0.446 155 R N 0.147 120.736 120.500 0.147 0.000 2.437 155 R HA 0.353 4.693 4.340 0.000 0.000 0.257 155 R C -0.608 175.767 176.300 0.124 0.000 0.927 155 R CA -0.251 55.924 56.100 0.124 0.000 1.078 155 R CB 0.518 30.861 30.300 0.073 0.000 1.161 155 R HN 0.640 nan 8.270 nan 0.000 0.529 156 D N 0.875 121.362 120.400 0.145 0.000 2.471 156 D HA 0.302 4.942 4.640 0.000 0.000 0.245 156 D C 0.570 176.973 176.300 0.171 0.000 1.116 156 D CA -0.250 53.829 54.000 0.131 0.000 0.853 156 D CB 2.046 42.913 40.800 0.110 0.000 1.123 156 D HN 0.083 nan 8.370 nan 0.000 0.540 157 A N 4.237 127.142 122.820 0.141 0.000 2.093 157 A HA -0.173 4.147 4.320 0.000 0.000 0.222 157 A C 2.117 179.815 177.584 0.190 0.000 1.162 157 A CA 0.934 53.065 52.037 0.157 0.000 0.655 157 A CB -0.364 18.681 19.000 0.075 0.000 0.805 157 A HN 0.737 nan 8.150 nan 0.000 0.461 158 L N -1.501 119.811 121.223 0.148 0.000 2.353 158 L HA -0.099 4.241 4.340 0.000 0.000 0.220 158 L C 1.744 178.715 176.870 0.169 0.000 1.133 158 L CA 0.764 55.682 54.840 0.131 0.000 0.798 158 L CB -0.082 42.032 42.059 0.091 0.000 0.922 158 L HN 0.403 nan 8.230 nan 0.000 0.445 159 L N -2.840 118.525 121.223 0.236 0.000 2.616 159 L HA -0.015 4.325 4.340 0.000 0.000 0.229 159 L C 1.792 178.852 176.870 0.316 0.000 1.110 159 L CA 0.056 55.073 54.840 0.294 0.000 0.884 159 L CB -0.207 42.074 42.059 0.371 0.000 1.115 159 L HN 0.041 nan 8.230 nan 0.000 0.481 160 F N 2.304 122.374 119.950 0.201 0.000 2.065 160 F HA -0.200 4.327 4.527 0.000 0.000 0.298 160 F C -0.473 175.377 175.800 0.083 0.000 1.112 160 F CA 2.073 60.207 58.000 0.223 0.000 1.212 160 F CB -1.200 37.905 39.000 0.176 0.000 0.975 160 F HN 0.088 nan 8.300 nan 0.000 0.476 161 P HA -0.186 nan 4.420 nan 0.000 0.214 161 P C 1.984 179.007 177.300 -0.461 0.000 1.163 161 P CA 2.542 65.549 63.100 -0.156 0.000 0.889 161 P CB -0.147 31.476 31.700 -0.127 0.000 0.790 162 S N -1.397 114.115 115.700 -0.314 0.000 2.359 162 S HA -0.192 4.278 4.470 0.000 0.000 0.224 162 S C 1.643 175.872 174.600 -0.619 0.000 1.035 162 S CA 1.194 59.191 58.200 -0.338 0.000 1.018 162 S CB -1.202 61.994 63.200 -0.006 0.000 0.876 162 S HN 0.101 nan 8.310 nan 0.000 0.448 163 F N 2.925 122.354 119.950 -0.870 0.000 2.069 163 F HA -0.142 4.385 4.527 0.000 0.000 0.298 163 F C 1.877 177.161 175.800 -0.860 0.000 1.113 163 F CA 1.199 58.458 58.000 -1.234 0.000 1.214 163 F CB -0.656 37.952 39.000 -0.652 0.000 0.978 163 F HN 0.097 nan 8.300 nan 0.000 0.474 164 I N 0.213 120.177 120.570 -1.010 0.000 2.335 164 I HA -0.319 3.851 4.170 0.000 0.000 0.251 164 I C 2.550 178.359 176.117 -0.513 0.000 1.129 164 I CA 1.649 62.423 61.300 -0.876 0.000 1.402 164 I CB -1.756 35.875 38.000 -0.616 0.000 1.069 164 I HN 0.376 nan 8.210 nan 0.000 0.424 165 H N 0.634 119.381 119.070 -0.537 0.000 2.326 165 H HA -0.112 4.444 4.556 0.000 0.000 0.301 165 H C 2.504 177.569 175.328 -0.438 0.000 1.081 165 H CA 1.582 57.400 56.048 -0.384 0.000 1.334 165 H CB 0.270 29.871 29.762 -0.268 0.000 1.385 165 H HN 0.379 nan 8.280 nan 0.000 0.504 166 S N 0.673 116.111 115.700 -0.437 0.000 2.399 166 S HA -0.152 4.318 4.470 0.000 0.000 0.231 166 S C 1.844 176.105 174.600 -0.564 0.000 1.022 166 S CA 0.898 58.811 58.200 -0.478 0.000 0.983 166 S CB -0.065 62.772 63.200 -0.606 0.000 0.803 166 S HN 0.371 nan 8.310 nan 0.000 0.480 167 Q N 0.763 120.118 119.800 -0.742 0.000 2.432 167 Q HA 0.307 4.647 4.340 0.000 0.000 0.205 167 Q C 0.727 176.442 176.000 -0.474 0.000 0.945 167 Q CA 0.626 56.001 55.803 -0.713 0.000 0.924 167 Q CB 0.104 28.253 28.738 -0.982 0.000 1.016 167 Q HN 0.615 nan 8.270 nan 0.000 0.503 168 K N -0.149 120.010 120.400 -0.402 0.000 2.651 168 K HA 0.357 4.678 4.320 0.000 0.000 0.283 168 K C 0.019 176.460 176.600 -0.265 0.000 1.018 168 K CA -0.670 55.435 56.287 -0.304 0.000 1.127 168 K CB 0.798 33.133 32.500 -0.275 0.000 1.501 168 K HN -0.153 nan 8.250 nan 0.000 0.608 169 R N 0.993 121.344 120.500 -0.248 0.000 2.582 169 R HA 0.075 4.415 4.340 0.000 0.000 0.271 169 R C -0.198 176.001 176.300 -0.167 0.000 1.078 169 R CA -0.212 55.750 56.100 -0.230 0.000 1.127 169 R CB 0.282 30.385 30.300 -0.328 0.000 1.038 169 R HN 0.464 nan 8.270 nan 0.000 0.500 170 N N 2.507 121.134 118.700 -0.122 0.000 2.483 170 N HA 0.004 4.744 4.740 0.000 0.000 0.264 170 N C -1.530 173.955 175.510 -0.042 0.000 1.197 170 N CA -1.187 51.816 53.050 -0.077 0.000 0.927 170 N CB 0.807 39.264 38.487 -0.050 0.000 1.065 170 N HN 0.292 nan 8.380 nan 0.000 0.461 171 P HA -0.221 nan 4.420 nan 0.000 0.221 171 P C 0.484 177.775 177.300 -0.015 0.000 1.145 171 P CA 1.456 64.530 63.100 -0.044 0.000 0.795 171 P CB 0.232 31.898 31.700 -0.057 0.000 0.775 172 Q N -0.192 119.604 119.800 -0.006 0.000 2.431 172 Q HA 0.005 4.345 4.340 0.000 0.000 0.244 172 Q C 1.762 177.770 176.000 0.013 0.000 0.880 172 Q CA 0.990 56.791 55.803 -0.003 0.000 0.954 172 Q CB -0.005 28.729 28.738 -0.006 0.000 1.105 172 Q HN 0.184 nan 8.270 nan 0.000 0.558 173 T N -3.424 111.144 114.554 0.024 0.000 3.037 173 T HA 0.062 4.412 4.350 0.000 0.000 0.251 173 T C 0.407 175.169 174.700 0.103 0.000 1.079 173 T CA 0.756 62.877 62.100 0.036 0.000 1.067 173 T CB -0.037 68.837 68.868 0.011 0.000 0.948 173 T HN 0.541 nan 8.240 nan 0.000 0.496 174 H N -0.022 119.014 119.070 -0.057 0.000 3.415 174 H HA -0.115 4.441 4.556 0.000 0.000 0.213 174 H C -0.392 174.898 175.328 -0.065 0.000 1.091 174 H CA 0.616 56.626 56.048 -0.064 0.000 1.182 174 H CB -2.218 27.512 29.762 -0.054 0.000 1.160 174 H HN 0.530 nan 8.280 nan 0.000 0.319 175 L N 0.465 121.639 121.223 -0.081 0.000 2.431 175 L HA 0.335 4.676 4.340 0.000 0.000 0.260 175 L C 0.924 177.711 176.870 -0.138 0.000 1.098 175 L CA -1.018 53.752 54.840 -0.117 0.000 0.800 175 L CB 0.628 42.650 42.059 -0.061 0.000 1.210 175 L HN -0.068 nan 8.230 nan 0.000 0.465 176 K N 1.333 121.654 120.400 -0.131 0.000 2.368 176 K HA 0.130 4.450 4.320 0.000 0.000 0.282 176 K C -0.914 175.632 176.600 -0.091 0.000 1.035 176 K CA -0.145 56.066 56.287 -0.127 0.000 0.973 176 K CB 0.723 33.155 32.500 -0.113 0.000 0.957 176 K HN 0.422 nan 8.250 nan 0.000 0.474 177 D N 4.101 124.445 120.400 -0.092 0.000 2.440 177 D HA 0.168 4.808 4.640 0.000 0.000 0.239 177 D C -1.608 174.684 176.300 -0.013 0.000 1.084 177 D CA -2.118 51.850 54.000 -0.053 0.000 0.843 177 D CB 1.714 42.476 40.800 -0.064 0.000 1.097 177 D HN 0.135 nan 8.370 nan 0.000 0.531 178 P HA -0.082 nan 4.420 nan 0.000 0.217 178 P C 0.707 178.146 177.300 0.232 0.000 1.151 178 P CA 0.672 63.937 63.100 0.275 0.000 0.828 178 P CB 0.847 32.737 31.700 0.317 0.000 0.788 179 D N -0.374 120.096 120.400 0.117 0.000 2.104 179 D HA -0.119 4.521 4.640 0.000 0.000 0.194 179 D C 2.208 178.534 176.300 0.043 0.000 0.994 179 D CA 1.261 55.304 54.000 0.072 0.000 0.830 179 D CB -0.748 40.065 40.800 0.021 0.000 0.959 179 D HN 0.142 nan 8.370 nan 0.000 0.452 180 M N -0.116 119.475 119.600 -0.016 0.000 2.065 180 M HA -0.165 4.315 4.480 0.000 0.000 0.259 180 M C 2.317 178.517 176.300 -0.167 0.000 1.069 180 M CA 0.955 56.215 55.300 -0.068 0.000 1.110 180 M CB -0.244 32.285 32.600 -0.119 0.000 1.328 180 M HN -0.089 nan 8.290 nan 0.000 0.405 181 V N -0.886 118.847 119.914 -0.302 0.000 2.252 181 V HA -0.304 3.816 4.120 0.000 0.000 0.249 181 V C 1.793 177.459 176.094 -0.714 0.000 1.056 181 V CA 2.245 64.121 62.300 -0.706 0.000 1.022 181 V CB -0.802 30.517 31.823 -0.841 0.000 0.641 181 V HN 0.590 nan 8.190 nan 0.000 0.445 182 W N -0.381 120.860 121.300 -0.098 0.000 2.518 182 W HA -0.020 4.640 4.660 0.000 0.000 0.273 182 W C 2.311 178.886 176.519 0.093 0.000 1.247 182 W CA 0.790 58.183 57.345 0.080 0.000 1.288 182 W CB -0.289 29.215 29.460 0.072 0.000 1.107 182 W HN 0.261 nan 8.180 nan 0.000 0.586 183 D N 0.034 120.570 120.400 0.226 0.000 2.084 183 D HA -0.252 4.388 4.640 0.000 0.000 0.194 183 D C 1.850 178.275 176.300 0.208 0.000 0.990 183 D CA 1.321 55.434 54.000 0.187 0.000 0.826 183 D CB -0.499 40.392 40.800 0.152 0.000 0.971 183 D HN 0.058 nan 8.370 nan 0.000 0.453 184 F N -0.248 119.722 119.950 0.033 0.000 2.095 184 F HA -0.161 4.366 4.527 0.000 0.000 0.298 184 F C 1.924 177.826 175.800 0.171 0.000 1.104 184 F CA 1.464 59.490 58.000 0.044 0.000 1.232 184 F CB -0.295 38.669 39.000 -0.060 0.000 0.987 184 F HN 0.064 nan 8.300 nan 0.000 0.475 185 W N 0.879 122.290 121.300 0.185 0.000 2.355 185 W HA -0.159 4.501 4.660 0.000 0.000 0.309 185 W C 3.112 179.630 176.519 -0.001 0.000 1.206 185 W CA 1.970 59.364 57.345 0.081 0.000 1.284 185 W CB -1.662 27.847 29.460 0.082 0.000 1.145 185 W HN 0.247 nan 8.180 nan 0.000 0.502 186 S N -0.320 115.568 115.700 0.314 0.000 2.447 186 S HA -0.120 4.350 4.470 0.000 0.000 0.233 186 S C 1.778 176.398 174.600 0.033 0.000 1.006 186 S CA 1.016 59.298 58.200 0.137 0.000 0.957 186 S CB -0.801 62.494 63.200 0.158 0.000 0.773 186 S HN 0.258 nan 8.310 nan 0.000 0.507 187 L N 0.355 121.580 121.223 0.002 0.000 2.558 187 L HA 0.273 4.613 4.340 0.000 0.000 0.225 187 L C 0.469 177.249 176.870 -0.150 0.000 1.128 187 L CA 0.077 54.876 54.840 -0.068 0.000 0.868 187 L CB -0.007 42.005 42.059 -0.078 0.000 1.006 187 L HN 0.164 nan 8.230 nan 0.000 0.454 188 R N -0.537 119.858 120.500 -0.175 0.000 2.629 188 R HA 0.256 4.596 4.340 0.000 0.000 0.275 188 R C -2.274 173.952 176.300 -0.122 0.000 1.719 188 R CA -1.558 54.430 56.100 -0.187 0.000 1.472 188 R CB 0.585 30.682 30.300 -0.338 0.000 1.237 188 R HN -0.167 nan 8.270 nan 0.000 0.589 189 P HA -0.223 nan 4.420 nan 0.000 0.218 189 P C 1.228 178.450 177.300 -0.130 0.000 1.146 189 P CA 1.090 64.107 63.100 -0.138 0.000 0.813 189 P CB 0.288 31.914 31.700 -0.124 0.000 0.778 190 E N 0.462 120.600 120.200 -0.103 0.000 2.455 190 E HA -0.160 4.190 4.350 0.000 0.000 0.202 190 E C 1.261 177.799 176.600 -0.103 0.000 1.045 190 E CA 1.567 57.912 56.400 -0.091 0.000 0.872 190 E CB -0.683 28.982 29.700 -0.059 0.000 0.792 190 E HN 0.366 nan 8.360 nan 0.000 0.542 191 S N 0.599 116.225 115.700 -0.123 0.000 2.458 191 S HA 0.024 4.494 4.470 0.000 0.000 0.223 191 S C 2.173 176.584 174.600 -0.316 0.000 1.019 191 S CA 0.141 58.234 58.200 -0.179 0.000 0.937 191 S CB -0.569 62.599 63.200 -0.054 0.000 0.788 191 S HN 0.238 nan 8.310 nan 0.000 0.511 192 L N 1.225 122.306 121.223 -0.237 0.000 2.054 192 L HA -0.276 4.064 4.340 0.000 0.000 0.220 192 L C 2.944 179.767 176.870 -0.079 0.000 1.081 192 L CA 2.171 56.909 54.840 -0.170 0.000 0.780 192 L CB -1.110 40.878 42.059 -0.118 0.000 0.893 192 L HN 0.384 nan 8.230 nan 0.000 0.438 193 H N -0.011 118.925 119.070 -0.222 0.000 2.265 193 H HA -0.245 4.312 4.556 0.000 0.000 0.295 193 H C 2.234 177.337 175.328 -0.375 0.000 1.084 193 H CA 2.254 58.149 56.048 -0.255 0.000 1.261 193 H CB -0.169 29.447 29.762 -0.243 0.000 1.360 193 H HN 0.251 nan 8.280 nan 0.000 0.487 194 Q N 0.098 119.596 119.800 -0.504 0.000 2.297 194 Q HA -0.006 4.334 4.340 0.000 0.000 0.204 194 Q C 2.255 177.769 176.000 -0.811 0.000 0.962 194 Q CA 0.931 56.236 55.803 -0.830 0.000 0.879 194 Q CB -0.305 27.682 28.738 -1.251 0.000 0.947 194 Q HN 0.342 nan 8.270 nan 0.000 0.462 195 V N -0.420 119.107 119.914 -0.644 0.000 2.379 195 V HA -0.174 3.946 4.120 0.000 0.000 0.245 195 V C 2.139 178.279 176.094 0.077 0.000 1.044 195 V CA 1.698 63.775 62.300 -0.372 0.000 1.036 195 V CB -0.574 30.983 31.823 -0.444 0.000 0.664 195 V HN 0.312 nan 8.190 nan 0.000 0.453 196 S N -0.052 115.708 115.700 0.100 0.000 2.353 196 S HA -0.206 4.264 4.470 0.000 0.000 0.222 196 S C 1.843 176.610 174.600 0.279 0.000 1.035 196 S CA 1.916 60.296 58.200 0.300 0.000 1.025 196 S CB -0.484 62.911 63.200 0.326 0.000 0.902 196 S HN 0.556 nan 8.310 nan 0.000 0.440 197 F N 2.158 121.975 119.950 -0.222 0.000 2.161 197 F HA -0.097 4.430 4.527 0.000 0.000 0.300 197 F C 1.905 177.685 175.800 -0.034 0.000 1.089 197 F CA 0.811 58.691 58.000 -0.200 0.000 1.282 197 F CB -0.687 38.033 39.000 -0.467 0.000 1.010 197 F HN 0.149 nan 8.300 nan 0.000 0.485 198 L N -0.620 120.751 121.223 0.246 0.000 2.017 198 L HA -0.150 4.190 4.340 0.000 0.000 0.208 198 L C 1.771 178.686 176.870 0.076 0.000 1.073 198 L CA 1.892 56.810 54.840 0.130 0.000 0.745 198 L CB -1.103 40.958 42.059 0.004 0.000 0.894 198 L HN 0.053 nan 8.230 nan 0.000 0.432 199 F N -0.403 119.662 119.950 0.191 0.000 2.804 199 F HA 0.159 4.686 4.527 0.000 0.000 0.303 199 F C 1.578 177.487 175.800 0.181 0.000 1.154 199 F CA 0.247 58.368 58.000 0.202 0.000 1.401 199 F CB -0.707 38.425 39.000 0.220 0.000 1.106 199 F HN 0.162 nan 8.300 nan 0.000 0.568 200 S N -1.003 114.874 115.700 0.295 0.000 2.681 200 S HA 0.108 4.578 4.470 0.000 0.000 0.270 200 S C 1.144 175.822 174.600 0.130 0.000 1.209 200 S CA -0.755 57.564 58.200 0.198 0.000 0.988 200 S CB 0.901 64.209 63.200 0.179 0.000 1.006 200 S HN 0.109 nan 8.310 nan 0.000 0.558 201 D N 0.599 121.044 120.400 0.075 0.000 2.280 201 D HA -0.099 4.541 4.640 0.000 0.000 0.206 201 D C 1.635 177.982 176.300 0.078 0.000 0.988 201 D CA 1.016 55.053 54.000 0.061 0.000 0.886 201 D CB -0.161 40.654 40.800 0.026 0.000 0.914 201 D HN 0.455 nan 8.370 nan 0.000 0.473 202 R N 0.160 120.709 120.500 0.081 0.000 2.299 202 R HA 0.096 4.436 4.340 0.000 0.000 0.197 202 R C 2.100 178.541 176.300 0.235 0.000 0.971 202 R CA 0.412 56.605 56.100 0.155 0.000 1.030 202 R CB -0.273 30.091 30.300 0.108 0.000 0.932 202 R HN 0.165 nan 8.270 nan 0.000 0.477 203 G N 1.206 110.116 108.800 0.184 0.000 2.462 203 G HA2 -0.145 3.815 3.960 0.000 0.000 0.220 203 G HA3 -0.145 3.815 3.960 0.000 0.000 0.220 203 G C 0.748 175.713 174.900 0.109 0.000 1.121 203 G CA 0.493 45.675 45.100 0.138 0.000 0.758 203 G HN 0.219 nan 8.290 nan 0.000 0.559 204 I N 1.843 122.479 120.570 0.110 0.000 2.542 204 I HA 0.279 4.449 4.170 0.000 0.000 0.278 204 I C -2.490 173.696 176.117 0.115 0.000 1.069 204 I CA -2.133 59.227 61.300 0.100 0.000 1.100 204 I CB 2.862 40.903 38.000 0.068 0.000 1.204 204 I HN -0.126 nan 8.210 nan 0.000 0.470 205 P HA 0.120 nan 4.420 nan 0.000 0.278 205 P C -0.793 176.596 177.300 0.149 0.000 1.266 205 P CA -0.294 62.902 63.100 0.159 0.000 0.807 205 P CB 0.989 32.814 31.700 0.208 0.000 1.094 206 D N 0.246 120.739 120.400 0.155 0.000 2.468 206 D HA 0.394 5.034 4.640 0.000 0.000 0.218 206 D C 0.690 177.136 176.300 0.243 0.000 1.155 206 D CA 0.542 54.656 54.000 0.189 0.000 0.924 206 D CB -1.004 39.848 40.800 0.086 0.000 1.029 206 D HN 0.681 nan 8.370 nan 0.000 0.515 207 G N 3.619 112.507 108.800 0.146 0.000 2.760 207 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 207 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 207 G C 0.532 175.343 174.900 -0.148 0.000 1.359 207 G CA -0.442 44.586 45.100 -0.121 0.000 0.861 207 G HN 0.559 nan 8.290 nan 0.000 0.541 208 H N 0.369 119.284 119.070 -0.259 0.000 2.547 208 H HA 0.107 4.663 4.556 0.000 0.000 0.272 208 H C 2.729 177.807 175.328 -0.417 0.000 0.971 208 H CA 1.222 56.940 56.048 -0.550 0.000 1.245 208 H CB 0.210 29.259 29.762 -1.188 0.000 1.440 208 H HN 0.526 nan 8.280 nan 0.000 0.540 209 R N 0.146 120.540 120.500 -0.177 0.000 2.236 209 R HA 0.003 4.343 4.340 0.000 0.000 0.208 209 R C 0.233 176.348 176.300 -0.307 0.000 1.036 209 R CA 0.475 56.453 56.100 -0.203 0.000 1.001 209 R CB -0.023 30.032 30.300 -0.409 0.000 0.896 209 R HN 0.374 nan 8.270 nan 0.000 0.464 210 H N 0.568 119.676 119.070 0.062 0.000 2.579 210 H HA 0.248 4.805 4.556 0.000 0.000 0.289 210 H C -0.221 175.220 175.328 0.188 0.000 1.270 210 H CA -0.359 55.742 56.048 0.088 0.000 1.060 210 H CB -0.058 29.738 29.762 0.057 0.000 1.554 210 H HN 0.096 nan 8.280 nan 0.000 0.515 211 M N -2.209 117.621 119.600 0.384 0.000 2.773 211 M HA 0.456 4.936 4.480 0.000 0.000 0.270 211 M C -1.728 174.987 176.300 0.691 0.000 1.238 211 M CA -1.191 54.389 55.300 0.466 0.000 0.832 211 M CB 2.269 35.114 32.600 0.408 0.000 1.672 211 M HN -0.218 nan 8.290 nan 0.000 0.480 212 D N 0.600 121.374 120.400 0.623 0.000 2.332 212 D HA 0.639 5.279 4.640 0.000 0.000 0.252 212 D C -0.492 176.069 176.300 0.434 0.000 1.050 212 D CA -0.164 54.168 54.000 0.553 0.000 0.970 212 D CB 1.941 42.908 40.800 0.279 0.000 1.141 212 D HN 0.868 nan 8.370 nan 0.000 0.485 213 G N 0.220 108.859 108.800 -0.268 0.000 2.470 213 G HA2 0.516 4.476 3.960 0.000 0.000 0.320 213 G HA3 0.516 4.476 3.960 0.000 0.000 0.320 213 G C -1.433 172.506 174.900 -1.601 0.000 1.245 213 G CA -0.372 44.004 45.100 -1.207 0.000 0.935 213 G HN 0.196 nan 8.290 nan 0.000 0.476 214 Y N 0.368 120.139 120.300 -0.881 0.000 2.524 214 Y HA 0.564 5.114 4.550 0.000 0.000 0.344 214 Y C 1.195 176.941 175.900 -0.256 0.000 1.012 214 Y CA -0.708 57.073 58.100 -0.531 0.000 1.068 214 Y CB 2.491 40.742 38.460 -0.349 0.000 1.249 214 Y HN 0.534 nan 8.280 nan 0.000 0.468 215 G N -0.391 108.476 108.800 0.111 0.000 2.744 215 G HA2 0.201 4.161 3.960 0.000 0.000 0.211 215 G HA3 0.201 4.161 3.960 0.000 0.000 0.211 215 G C 0.739 175.719 174.900 0.133 0.000 1.146 215 G CA 0.671 45.950 45.100 0.299 0.000 0.787 215 G HN 0.717 nan 8.290 nan 0.000 0.534 216 S N -0.298 115.361 115.700 -0.068 0.000 4.141 216 S HA -0.286 4.184 4.470 0.000 0.000 0.443 216 S C 0.808 175.192 174.600 -0.360 0.000 1.849 216 S CA 1.408 59.442 58.200 -0.276 0.000 4.221 216 S CB -1.475 61.477 63.200 -0.413 0.000 0.370 216 S HN 0.641 nan 8.310 nan 0.000 0.455 217 H N 3.108 122.050 119.070 -0.212 0.000 2.929 217 H HA 0.254 4.810 4.556 0.000 0.000 0.358 217 H C 0.624 175.623 175.328 -0.550 0.000 1.111 217 H CA 1.096 56.897 56.048 -0.411 0.000 1.409 217 H CB -0.070 29.338 29.762 -0.590 0.000 1.373 217 H HN 0.473 nan 8.280 nan 0.000 0.610 218 T N 3.217 117.561 114.554 -0.350 0.000 2.907 218 T HA 0.246 4.596 4.350 0.000 0.000 0.298 218 T C 0.236 174.778 174.700 -0.263 0.000 1.017 218 T CA 0.039 61.961 62.100 -0.297 0.000 1.118 218 T CB 0.210 69.013 68.868 -0.108 0.000 0.948 218 T HN 0.238 nan 8.240 nan 0.000 0.531 219 F N 0.875 120.897 119.950 0.118 0.000 2.790 219 F HA 0.625 5.152 4.527 0.000 0.000 0.386 219 F C 0.548 176.490 175.800 0.237 0.000 1.206 219 F CA -1.052 57.056 58.000 0.180 0.000 1.109 219 F CB 1.260 40.345 39.000 0.141 0.000 1.469 219 F HN 0.139 nan 8.300 nan 0.000 0.513 220 K N 1.389 122.038 120.400 0.416 0.000 2.507 220 K HA 0.622 4.943 4.320 0.000 0.000 0.251 220 K C -2.116 174.555 176.600 0.118 0.000 0.943 220 K CA -0.486 55.913 56.287 0.187 0.000 0.794 220 K CB 1.919 34.512 32.500 0.154 0.000 1.188 220 K HN 0.407 nan 8.250 nan 0.000 0.428 221 L N 2.994 124.252 121.223 0.058 0.000 2.386 221 L HA 0.606 4.946 4.340 0.000 0.000 0.271 221 L C -0.598 176.285 176.870 0.021 0.000 0.993 221 L CA -1.191 53.681 54.840 0.053 0.000 0.819 221 L CB 1.820 43.928 42.059 0.082 0.000 1.294 221 L HN 0.210 nan 8.230 nan 0.000 0.414 222 V N -0.555 119.368 119.914 0.015 0.000 2.482 222 V HA 0.552 4.672 4.120 0.000 0.000 0.295 222 V C -0.349 175.762 176.094 0.029 0.000 1.026 222 V CA -0.882 61.414 62.300 -0.008 0.000 0.856 222 V CB 0.877 32.690 31.823 -0.017 0.000 1.001 222 V HN 0.872 nan 8.190 nan 0.000 0.424 223 N N 3.972 122.693 118.700 0.035 0.000 2.294 223 N HA 0.442 5.182 4.740 0.000 0.000 0.248 223 N C 1.375 176.902 175.510 0.028 0.000 1.300 223 N CA 0.027 53.102 53.050 0.041 0.000 0.925 223 N CB 0.609 39.112 38.487 0.026 0.000 1.188 223 N HN 0.752 nan 8.380 nan 0.000 0.512 224 A N -1.116 121.721 122.820 0.028 0.000 2.139 224 A HA -0.200 4.120 4.320 0.000 0.000 0.221 224 A C 1.326 178.920 177.584 0.016 0.000 1.159 224 A CA 1.584 53.634 52.037 0.022 0.000 0.662 224 A CB -0.659 18.355 19.000 0.023 0.000 0.796 224 A HN 0.744 nan 8.150 nan 0.000 0.463 225 D N -1.441 118.965 120.400 0.010 0.000 2.349 225 D HA 0.239 4.879 4.640 0.000 0.000 0.214 225 D C 1.203 177.509 176.300 0.010 0.000 1.063 225 D CA 0.956 54.959 54.000 0.004 0.000 0.847 225 D CB 0.086 40.882 40.800 -0.007 0.000 0.933 225 D HN 0.537 nan 8.370 nan 0.000 0.513 226 G N 2.217 111.029 108.800 0.020 0.000 2.198 226 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 226 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 226 G C 0.114 175.027 174.900 0.023 0.000 1.042 226 G CA 0.225 45.351 45.100 0.043 0.000 0.791 226 G HN 0.293 nan 8.290 nan 0.000 0.502 227 E N 0.401 120.590 120.200 -0.018 0.000 2.115 227 E HA 0.671 5.021 4.350 0.000 0.000 0.282 227 E C 0.636 177.173 176.600 -0.105 0.000 0.987 227 E CA 0.289 56.653 56.400 -0.060 0.000 0.797 227 E CB 0.688 30.362 29.700 -0.042 0.000 1.086 227 E HN 0.818 nan 8.360 nan 0.000 0.397 228 A N 3.548 126.215 122.820 -0.255 0.000 2.363 228 A HA 0.581 4.901 4.320 0.000 0.000 0.270 228 A C -0.689 176.924 177.584 0.048 0.000 1.121 228 A CA -0.449 51.399 52.037 -0.315 0.000 0.800 228 A CB 0.504 19.021 19.000 -0.805 0.000 1.052 228 A HN 0.473 nan 8.150 nan 0.000 0.493 229 V N 0.657 120.655 119.914 0.141 0.000 3.012 229 V HA 0.483 4.603 4.120 0.000 0.000 0.307 229 V C -1.203 174.885 176.094 -0.011 0.000 1.166 229 V CA -0.921 61.505 62.300 0.210 0.000 0.974 229 V CB 1.056 33.031 31.823 0.253 0.000 1.040 229 V HN 0.772 nan 8.190 nan 0.000 0.428 230 Y N 1.434 121.797 120.300 0.105 0.000 2.432 230 Y HA 0.839 5.389 4.550 0.000 0.000 0.322 230 Y C 0.630 176.646 175.900 0.194 0.000 1.246 230 Y CA -0.197 57.963 58.100 0.099 0.000 1.268 230 Y CB 1.786 40.259 38.460 0.022 0.000 1.276 230 Y HN 1.205 nan 8.280 nan 0.000 0.499 231 C N -0.334 119.229 119.300 0.439 0.000 3.249 231 C HA 0.750 5.210 4.460 0.000 0.000 0.350 231 C C -1.891 172.990 174.990 -0.182 0.000 1.431 231 C CA -1.335 57.802 59.018 0.199 0.000 1.209 231 C CB 1.844 29.511 27.740 -0.120 0.000 1.546 231 C HN 0.761 nan 8.230 nan 0.000 0.450 232 K N 0.332 120.548 120.400 -0.306 0.000 2.469 232 K HA 0.682 5.003 4.320 0.000 0.000 0.254 232 K C -1.916 174.591 176.600 -0.154 0.000 0.939 232 K CA -0.095 55.991 56.287 -0.335 0.000 0.812 232 K CB 2.075 34.332 32.500 -0.404 0.000 1.301 232 K HN 0.668 nan 8.250 nan 0.000 0.433 233 F N 1.375 121.429 119.950 0.173 0.000 2.450 233 F HA 0.413 4.940 4.527 0.000 0.000 0.332 233 F C 0.527 176.374 175.800 0.079 0.000 1.093 233 F CA -0.324 57.815 58.000 0.231 0.000 1.003 233 F CB 1.267 40.402 39.000 0.225 0.000 1.151 233 F HN 0.271 nan 8.300 nan 0.000 0.474 234 H N 2.844 122.138 119.070 0.373 0.000 3.096 234 H HA 0.213 4.769 4.556 0.000 0.000 0.335 234 H C -1.611 173.901 175.328 0.307 0.000 0.990 234 H CA -0.730 55.387 56.048 0.115 0.000 1.393 234 H CB 1.662 31.459 29.762 0.058 0.000 1.742 234 H HN 0.523 nan 8.280 nan 0.000 0.501 235 Y N 1.091 121.406 120.300 0.024 0.000 2.842 235 Y HA 0.329 4.879 4.550 0.000 0.000 0.334 235 Y C 0.238 176.312 175.900 0.290 0.000 1.019 235 Y CA -1.457 56.699 58.100 0.093 0.000 1.258 235 Y CB -0.033 38.311 38.460 -0.193 0.000 1.106 235 Y HN 0.149 nan 8.280 nan 0.000 0.545 236 K N 1.190 121.888 120.400 0.496 0.000 2.401 236 K HA 0.096 4.416 4.320 0.000 0.000 0.278 236 K C 0.435 177.347 176.600 0.520 0.000 1.018 236 K CA -0.104 56.454 56.287 0.452 0.000 0.981 236 K CB 1.250 33.996 32.500 0.411 0.000 0.933 236 K HN 0.667 nan 8.250 nan 0.000 0.477 237 T N 1.403 116.202 114.554 0.408 0.000 2.901 237 T HA 0.014 4.364 4.350 0.000 0.000 0.301 237 T C 0.409 175.043 174.700 -0.111 0.000 1.012 237 T CA -0.353 61.699 62.100 -0.080 0.000 1.135 237 T CB 0.255 69.122 68.868 -0.001 0.000 0.936 237 T HN 0.332 nan 8.240 nan 0.000 0.539 238 D N 3.503 123.715 120.400 -0.313 0.000 2.339 238 D HA 0.095 4.735 4.640 0.000 0.000 0.217 238 D C 1.306 177.510 176.300 -0.159 0.000 1.050 238 D CA 0.388 54.301 54.000 -0.145 0.000 0.856 238 D CB 0.465 41.195 40.800 -0.117 0.000 0.922 238 D HN 0.545 nan 8.370 nan 0.000 0.518 239 Q N 0.031 119.682 119.800 -0.248 0.000 2.280 239 Q HA 0.378 4.719 4.340 0.000 0.000 0.201 239 Q C 0.514 176.547 176.000 0.055 0.000 0.890 239 Q CA 0.020 55.727 55.803 -0.161 0.000 0.947 239 Q CB 1.006 29.504 28.738 -0.399 0.000 1.081 239 Q HN 0.166 nan 8.270 nan 0.000 0.502 240 G N 0.858 109.693 108.800 0.058 0.000 2.764 240 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 240 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 240 G C -0.640 174.385 174.900 0.208 0.000 1.258 240 G CA -0.926 44.250 45.100 0.127 0.000 0.846 240 G HN 0.141 nan 8.290 nan 0.000 0.596 241 I N 1.905 122.573 120.570 0.164 0.000 2.471 241 I HA 0.204 4.374 4.170 0.000 0.000 0.294 241 I C 0.783 176.969 176.117 0.116 0.000 1.123 241 I CA 0.509 61.917 61.300 0.179 0.000 1.336 241 I CB 0.690 38.786 38.000 0.160 0.000 1.430 241 I HN 0.567 nan 8.210 nan 0.000 0.533 242 K N 6.873 127.340 120.400 0.112 0.000 2.413 242 K HA 0.403 4.723 4.320 0.000 0.000 0.257 242 K C -0.703 175.915 176.600 0.030 0.000 0.946 242 K CA -0.611 55.648 56.287 -0.047 0.000 0.823 242 K CB 1.361 33.601 32.500 -0.434 0.000 1.109 242 K HN 0.422 nan 8.250 nan 0.000 0.427 243 N N 3.557 122.274 118.700 0.028 0.000 2.443 243 N HA 0.370 5.111 4.740 0.000 0.000 0.293 243 N C -1.115 174.414 175.510 0.031 0.000 1.159 243 N CA -0.604 52.480 53.050 0.058 0.000 0.904 243 N CB 1.515 40.043 38.487 0.067 0.000 1.214 243 N HN 0.495 nan 8.380 nan 0.000 0.513 244 L N 0.700 121.950 121.223 0.045 0.000 2.309 244 L HA 0.282 4.622 4.340 0.000 0.000 0.282 244 L C 0.844 177.725 176.870 0.018 0.000 1.036 244 L CA -0.392 54.460 54.840 0.020 0.000 0.806 244 L CB 1.320 43.391 42.059 0.019 0.000 1.220 244 L HN 0.615 nan 8.230 nan 0.000 0.429 245 S N 2.567 118.269 115.700 0.004 0.000 2.580 245 S HA -0.014 4.456 4.470 0.000 0.000 0.266 245 S C 1.100 175.711 174.600 0.018 0.000 1.354 245 S CA 0.136 58.344 58.200 0.013 0.000 1.008 245 S CB 1.450 64.652 63.200 0.004 0.000 0.898 245 S HN 0.630 nan 8.310 nan 0.000 0.555 246 V N 1.848 121.782 119.914 0.035 0.000 2.667 246 V HA 0.033 4.153 4.120 0.000 0.000 0.252 246 V C 2.099 178.213 176.094 0.032 0.000 1.065 246 V CA 2.355 64.681 62.300 0.045 0.000 1.083 246 V CB -1.057 30.809 31.823 0.072 0.000 0.692 246 V HN 0.930 nan 8.190 nan 0.000 0.468 247 E N 0.811 121.025 120.200 0.023 0.000 2.072 247 E HA -0.112 4.238 4.350 0.000 0.000 0.190 247 E C 1.981 178.579 176.600 -0.003 0.000 0.982 247 E CA 1.744 58.154 56.400 0.017 0.000 0.803 247 E CB -0.255 29.454 29.700 0.015 0.000 0.755 247 E HN 0.773 nan 8.360 nan 0.000 0.453 248 D N -0.017 120.369 120.400 -0.024 0.000 2.149 248 D HA -0.106 4.534 4.640 0.000 0.000 0.201 248 D C 1.809 178.054 176.300 -0.093 0.000 0.972 248 D CA 1.148 55.109 54.000 -0.065 0.000 0.835 248 D CB -0.120 40.631 40.800 -0.081 0.000 0.966 248 D HN 0.195 nan 8.370 nan 0.000 0.476 249 A N 1.700 124.482 122.820 -0.063 0.000 1.940 249 A HA -0.107 4.213 4.320 0.000 0.000 0.219 249 A C 2.396 179.956 177.584 -0.040 0.000 1.176 249 A CA 2.137 54.136 52.037 -0.063 0.000 0.631 249 A CB -0.625 18.366 19.000 -0.015 0.000 0.814 249 A HN 0.260 nan 8.150 nan 0.000 0.446 250 A N -0.617 122.201 122.820 -0.004 0.000 1.930 250 A HA -0.120 4.201 4.320 0.000 0.000 0.217 250 A C 2.249 179.875 177.584 0.070 0.000 1.175 250 A CA 1.456 53.516 52.037 0.038 0.000 0.627 250 A CB -0.408 18.621 19.000 0.048 0.000 0.815 250 A HN 0.551 nan 8.150 nan 0.000 0.443 251 R N -0.453 120.048 120.500 0.002 0.000 2.075 251 R HA -0.032 4.308 4.340 0.000 0.000 0.230 251 R C 2.074 178.204 176.300 -0.284 0.000 1.140 251 R CA 1.623 57.680 56.100 -0.071 0.000 0.928 251 R CB -0.588 29.652 30.300 -0.099 0.000 0.834 251 R HN 0.506 nan 8.270 nan 0.000 0.429 252 L N 0.440 121.517 121.223 -0.243 0.000 2.127 252 L HA -0.191 4.149 4.340 0.000 0.000 0.211 252 L C 2.670 179.434 176.870 -0.176 0.000 1.089 252 L CA 1.085 55.758 54.840 -0.277 0.000 0.757 252 L CB -0.839 40.987 42.059 -0.387 0.000 0.899 252 L HN 0.318 nan 8.230 nan 0.000 0.434 253 A N 1.067 123.836 122.820 -0.085 0.000 1.903 253 A HA -0.289 4.031 4.320 0.000 0.000 0.219 253 A C 2.017 179.624 177.584 0.039 0.000 1.191 253 A CA 2.576 54.615 52.037 0.003 0.000 0.638 253 A CB -0.864 18.169 19.000 0.056 0.000 0.823 253 A HN 0.780 nan 8.150 nan 0.000 0.451 254 H N -3.769 115.284 119.070 -0.028 0.000 2.615 254 H HA 0.383 4.939 4.556 0.000 0.000 0.275 254 H C 1.830 177.147 175.328 -0.019 0.000 0.981 254 H CA 0.497 56.533 56.048 -0.019 0.000 1.252 254 H CB -0.210 29.542 29.762 -0.017 0.000 1.447 254 H HN 0.454 nan 8.280 nan 0.000 0.498 255 E N 0.171 119.957 120.200 -0.690 0.000 2.077 255 E HA -0.151 4.199 4.350 0.000 0.000 0.193 255 E C -0.080 176.420 176.600 -0.166 0.000 0.989 255 E CA 1.393 57.544 56.400 -0.415 0.000 0.800 255 E CB 0.298 29.745 29.700 -0.423 0.000 0.746 255 E HN 0.416 nan 8.360 nan 0.000 0.452 256 D N -1.911 118.410 120.400 -0.132 0.000 2.584 256 D HA 0.060 4.700 4.640 0.000 0.000 0.238 256 D C -2.256 174.048 176.300 0.006 0.000 1.302 256 D CA -1.332 52.649 54.000 -0.031 0.000 0.884 256 D CB 0.967 41.782 40.800 0.025 0.000 1.456 256 D HN -0.144 nan 8.370 nan 0.000 0.528 257 P HA -0.042 nan 4.420 nan 0.000 0.223 257 P C 0.099 177.427 177.300 0.048 0.000 1.144 257 P CA 0.814 63.930 63.100 0.025 0.000 0.783 257 P CB 0.459 32.172 31.700 0.021 0.000 0.771 258 D N -1.946 118.482 120.400 0.047 0.000 2.427 258 D HA 0.002 4.642 4.640 0.000 0.000 0.224 258 D C 1.391 177.727 176.300 0.060 0.000 1.157 258 D CA -0.574 53.449 54.000 0.038 0.000 0.828 258 D CB -0.664 40.131 40.800 -0.008 0.000 0.974 258 D HN 0.081 nan 8.370 nan 0.000 0.498 259 Y N 2.389 122.657 120.300 -0.052 0.000 2.062 259 Y HA -0.327 4.223 4.550 0.000 0.000 0.273 259 Y C 2.318 178.164 175.900 -0.091 0.000 1.206 259 Y CA 2.367 60.429 58.100 -0.063 0.000 1.125 259 Y CB -0.587 37.832 38.460 -0.068 0.000 0.951 259 Y HN 0.103 nan 8.280 nan 0.000 0.501 260 G N -0.210 108.466 108.800 -0.206 0.000 2.440 260 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 260 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 260 G C 1.799 176.539 174.900 -0.266 0.000 1.154 260 G CA 1.111 45.917 45.100 -0.491 0.000 0.767 260 G HN 0.484 nan 8.290 nan 0.000 0.552 261 L N -0.253 120.927 121.223 -0.071 0.000 2.046 261 L HA -0.027 4.313 4.340 0.000 0.000 0.208 261 L C 2.970 179.857 176.870 0.028 0.000 1.077 261 L CA 1.591 56.455 54.840 0.039 0.000 0.747 261 L CB -0.223 41.845 42.059 0.016 0.000 0.896 261 L HN 0.222 nan 8.230 nan 0.000 0.432 262 R N -0.049 120.429 120.500 -0.037 0.000 2.062 262 R HA -0.210 4.130 4.340 0.000 0.000 0.229 262 R C 2.017 178.304 176.300 -0.022 0.000 1.128 262 R CA 2.016 58.114 56.100 -0.003 0.000 0.960 262 R CB -0.349 29.941 30.300 -0.017 0.000 0.855 262 R HN 0.426 nan 8.270 nan 0.000 0.432 263 D N 0.106 120.379 120.400 -0.211 0.000 2.106 263 D HA -0.237 4.403 4.640 0.000 0.000 0.191 263 D C 1.951 178.197 176.300 -0.090 0.000 0.997 263 D CA 1.436 55.293 54.000 -0.239 0.000 0.834 263 D CB -0.083 40.423 40.800 -0.490 0.000 0.956 263 D HN 0.208 nan 8.370 nan 0.000 0.448 264 L N -0.453 120.735 121.223 -0.057 0.000 1.970 264 L HA -0.056 4.284 4.340 0.000 0.000 0.212 264 L C 2.089 179.037 176.870 0.129 0.000 1.071 264 L CA 1.714 56.580 54.840 0.044 0.000 0.751 264 L CB -1.361 40.764 42.059 0.111 0.000 0.889 264 L HN 0.217 nan 8.230 nan 0.000 0.432 265 F N 0.732 120.706 119.950 0.040 0.000 2.063 265 F HA -0.334 4.194 4.527 0.000 0.000 0.298 265 F C 2.419 178.260 175.800 0.069 0.000 1.109 265 F CA 2.233 60.278 58.000 0.074 0.000 1.212 265 F CB -0.557 38.483 39.000 0.068 0.000 0.973 265 F HN 0.279 nan 8.300 nan 0.000 0.480 266 N N 0.487 119.284 118.700 0.162 0.000 2.166 266 N HA -0.148 4.592 4.740 0.000 0.000 0.186 266 N C 1.986 177.482 175.510 -0.023 0.000 1.019 266 N CA 1.384 54.467 53.050 0.055 0.000 0.856 266 N CB -0.893 37.649 38.487 0.093 0.000 0.993 266 N HN 0.416 nan 8.380 nan 0.000 0.426 267 A N 0.915 123.725 122.820 -0.018 0.000 1.917 267 A HA -0.123 4.197 4.320 0.000 0.000 0.219 267 A C 2.289 179.850 177.584 -0.040 0.000 1.182 267 A CA 1.207 53.222 52.037 -0.036 0.000 0.633 267 A CB -0.632 18.350 19.000 -0.031 0.000 0.819 267 A HN 0.258 nan 8.150 nan 0.000 0.448 268 I N -0.720 119.847 120.570 -0.006 0.000 2.400 268 I HA -0.101 4.069 4.170 0.000 0.000 0.248 268 I C 2.772 178.883 176.117 -0.009 0.000 1.109 268 I CA 0.782 62.130 61.300 0.081 0.000 1.425 268 I CB -0.229 37.837 38.000 0.110 0.000 1.094 268 I HN 0.293 nan 8.210 nan 0.000 0.425 269 A N 0.397 123.111 122.820 -0.178 0.000 2.131 269 A HA -0.174 4.146 4.320 0.000 0.000 0.220 269 A C 1.937 179.475 177.584 -0.075 0.000 1.158 269 A CA 2.033 53.958 52.037 -0.187 0.000 0.665 269 A CB -1.001 17.824 19.000 -0.293 0.000 0.795 269 A HN 0.517 nan 8.150 nan 0.000 0.460 270 T N -4.961 109.543 114.554 -0.082 0.000 3.248 270 T HA 0.453 4.803 4.350 0.000 0.000 0.271 270 T C 1.053 175.646 174.700 -0.178 0.000 1.005 270 T CA 0.730 62.777 62.100 -0.088 0.000 0.902 270 T CB -0.126 68.704 68.868 -0.063 0.000 1.102 270 T HN 1.569 nan 8.240 nan 0.000 0.548 271 G N 2.245 110.890 108.800 -0.258 0.000 2.258 271 G HA2 -0.302 3.658 3.960 0.000 0.000 0.274 271 G HA3 -0.302 3.658 3.960 0.000 0.000 0.274 271 G C 0.368 174.688 174.900 -0.966 0.000 1.021 271 G CA 0.174 44.850 45.100 -0.707 0.000 0.798 271 G HN 0.624 nan 8.290 nan 0.000 0.507 272 N N 0.167 118.519 118.700 -0.579 0.000 2.714 272 N HA 0.223 4.963 4.740 0.000 0.000 0.298 272 N C 0.154 175.525 175.510 -0.231 0.000 1.298 272 N CA -0.722 52.112 53.050 -0.360 0.000 1.007 272 N CB -0.255 38.125 38.487 -0.178 0.000 1.318 272 N HN 0.304 nan 8.380 nan 0.000 0.516 273 Y N 1.066 121.360 120.300 -0.009 0.000 2.852 273 Y HA 0.057 4.607 4.550 0.000 0.000 0.343 273 Y C -1.429 174.452 175.900 -0.032 0.000 1.280 273 Y CA -1.694 56.407 58.100 0.001 0.000 1.604 273 Y CB -0.899 37.574 38.460 0.021 0.000 1.216 273 Y HN 0.267 nan 8.280 nan 0.000 0.541 274 P HA 0.335 nan 4.420 nan 0.000 0.276 274 P C -0.372 176.877 177.300 -0.085 0.000 1.261 274 P CA -0.458 62.572 63.100 -0.117 0.000 0.800 274 P CB 1.943 33.535 31.700 -0.180 0.000 1.066 275 S N -0.411 115.039 115.700 -0.416 0.000 2.588 275 S HA 0.654 5.124 4.470 0.000 0.000 0.269 275 S C -2.218 172.233 174.600 -0.247 0.000 1.157 275 S CA -0.718 57.438 58.200 -0.073 0.000 0.824 275 S CB 0.946 64.169 63.200 0.038 0.000 1.126 275 S HN 0.479 nan 8.310 nan 0.000 0.464 276 W N 1.729 123.130 121.300 0.170 0.000 2.998 276 W HA 0.354 5.014 4.660 0.000 0.000 0.335 276 W C -0.904 175.694 176.519 0.132 0.000 1.110 276 W CA -0.756 56.713 57.345 0.207 0.000 1.230 276 W CB 2.089 31.741 29.460 0.320 0.000 1.405 276 W HN 0.665 nan 8.180 nan 0.000 0.493 277 T N 3.261 117.985 114.554 0.283 0.000 2.817 277 T HA 0.251 4.601 4.350 0.000 0.000 0.293 277 T C -0.390 174.252 174.700 -0.096 0.000 0.964 277 T CA -0.460 61.633 62.100 -0.011 0.000 1.085 277 T CB 1.235 69.981 68.868 -0.204 0.000 0.921 277 T HN 0.242 nan 8.240 nan 0.000 0.502 278 L N 5.093 126.256 121.223 -0.101 0.000 2.255 278 L HA 0.512 4.852 4.340 0.000 0.000 0.289 278 L C -1.382 175.418 176.870 -0.117 0.000 1.046 278 L CA -0.303 54.568 54.840 0.052 0.000 0.816 278 L CB -0.360 41.823 42.059 0.207 0.000 1.197 278 L HN 0.555 nan 8.230 nan 0.000 0.427 279 Y N 5.752 126.189 120.300 0.227 0.000 2.699 279 Y HA 0.786 5.336 4.550 0.000 0.000 0.326 279 Y C 0.259 176.288 175.900 0.216 0.000 1.141 279 Y CA -0.953 57.229 58.100 0.137 0.000 1.246 279 Y CB 1.260 39.739 38.460 0.033 0.000 1.426 279 Y HN 0.574 nan 8.280 nan 0.000 0.559 280 I N -0.384 120.366 120.570 0.299 0.000 2.842 280 I HA 0.318 4.488 4.170 0.000 0.000 0.296 280 I C -2.312 173.859 176.117 0.090 0.000 1.538 280 I CA -0.862 60.560 61.300 0.203 0.000 0.994 280 I CB 2.288 40.332 38.000 0.073 0.000 1.372 280 I HN 0.883 nan 8.210 nan 0.000 0.478 281 Q N 4.443 124.317 119.800 0.123 0.000 2.348 281 Q HA 0.833 5.173 4.340 0.000 0.000 0.271 281 Q C -1.205 174.930 176.000 0.225 0.000 1.067 281 Q CA -1.046 54.879 55.803 0.204 0.000 0.839 281 Q CB 3.050 32.027 28.738 0.400 0.000 1.354 281 Q HN 0.515 nan 8.270 nan 0.000 0.447 282 V N 1.764 121.764 119.914 0.143 0.000 2.881 282 V HA 0.633 4.753 4.120 0.000 0.000 0.316 282 V C -0.299 175.828 176.094 0.056 0.000 1.070 282 V CA -0.800 61.533 62.300 0.056 0.000 0.976 282 V CB 1.915 33.607 31.823 -0.219 0.000 1.038 282 V HN 0.785 nan 8.190 nan 0.000 0.446 283 M N 2.535 122.135 119.600 -0.001 0.000 2.365 283 M HA 0.373 4.853 4.480 0.000 0.000 0.287 283 M C -0.661 175.704 176.300 0.108 0.000 1.154 283 M CA -0.295 54.912 55.300 -0.155 0.000 0.941 283 M CB 2.556 34.607 32.600 -0.916 0.000 1.704 283 M HN 0.941 nan 8.290 nan 0.000 0.479 284 T N -0.285 114.367 114.554 0.162 0.000 2.909 284 T HA 0.433 4.783 4.350 0.000 0.000 0.286 284 T C 0.723 175.650 174.700 0.379 0.000 1.002 284 T CA -0.401 61.893 62.100 0.323 0.000 1.074 284 T CB 0.529 69.545 68.868 0.246 0.000 0.984 284 T HN 0.425 nan 8.240 nan 0.000 0.495 285 F N 1.329 121.405 119.950 0.209 0.000 2.408 285 F HA 0.028 4.555 4.527 0.000 0.000 0.300 285 F C 2.689 178.582 175.800 0.155 0.000 1.090 285 F CA 0.459 58.620 58.000 0.268 0.000 1.427 285 F CB -1.170 37.951 39.000 0.202 0.000 1.070 285 F HN 0.575 nan 8.300 nan 0.000 0.549 286 S N 0.140 116.027 115.700 0.311 0.000 2.325 286 S HA -0.153 4.317 4.470 0.000 0.000 0.214 286 S C 1.923 176.604 174.600 0.134 0.000 1.031 286 S CA 1.161 59.469 58.200 0.180 0.000 0.972 286 S CB -0.595 62.685 63.200 0.132 0.000 0.908 286 S HN 0.583 nan 8.310 nan 0.000 0.453 287 E N 2.005 122.279 120.200 0.124 0.000 2.401 287 E HA -0.000 4.350 4.350 0.000 0.000 0.199 287 E C 1.863 178.508 176.600 0.076 0.000 1.023 287 E CA 0.835 57.292 56.400 0.094 0.000 0.859 287 E CB -0.256 29.513 29.700 0.115 0.000 0.780 287 E HN 0.461 nan 8.360 nan 0.000 0.523 288 A N 2.126 124.977 122.820 0.052 0.000 1.854 288 A HA -0.201 4.119 4.320 0.000 0.000 0.214 288 A C 2.122 179.717 177.584 0.018 0.000 1.192 288 A CA 1.357 53.356 52.037 -0.064 0.000 0.611 288 A CB -0.483 18.460 19.000 -0.094 0.000 0.832 288 A HN 0.320 nan 8.150 nan 0.000 0.442 289 E N -0.674 119.580 120.200 0.090 0.000 2.401 289 E HA -0.096 4.254 4.350 0.000 0.000 0.199 289 E C 1.405 178.051 176.600 0.077 0.000 1.023 289 E CA 0.874 57.333 56.400 0.099 0.000 0.859 289 E CB -0.201 29.570 29.700 0.119 0.000 0.780 289 E HN 0.619 nan 8.360 nan 0.000 0.523 290 I N -0.277 120.336 120.570 0.072 0.000 2.867 290 I HA 0.023 4.193 4.170 0.000 0.000 0.265 290 I C 0.556 176.695 176.117 0.036 0.000 1.162 290 I CA -0.184 61.141 61.300 0.042 0.000 1.471 290 I CB 0.071 38.088 38.000 0.029 0.000 1.123 290 I HN 0.088 nan 8.210 nan 0.000 0.440 291 F N 3.511 123.409 119.950 -0.086 0.000 2.635 291 F HA -0.039 4.488 4.527 0.000 0.000 0.379 291 F C -1.445 174.274 175.800 -0.135 0.000 1.094 291 F CA -1.495 56.439 58.000 -0.111 0.000 1.300 291 F CB 0.294 39.194 39.000 -0.167 0.000 1.035 291 F HN -0.045 nan 8.300 nan 0.000 0.581 292 P HA -0.025 nan 4.420 nan 0.000 0.234 292 P C -0.804 176.310 177.300 -0.309 0.000 1.167 292 P CA 1.206 64.064 63.100 -0.403 0.000 0.763 292 P CB 0.006 31.246 31.700 -0.766 0.000 0.835 293 F N -1.628 118.672 119.950 0.584 0.000 2.650 293 F HA 0.348 4.875 4.527 0.000 0.000 0.320 293 F C 0.552 176.415 175.800 0.105 0.000 1.091 293 F CA -2.172 56.026 58.000 0.331 0.000 0.962 293 F CB 0.011 39.233 39.000 0.370 0.000 1.363 293 F HN -0.431 nan 8.300 nan 0.000 0.482 294 N N 2.956 121.797 118.700 0.236 0.000 2.427 294 N HA 0.157 4.897 4.740 0.000 0.000 0.269 294 N C -2.087 173.296 175.510 -0.212 0.000 1.235 294 N CA -1.616 51.458 53.050 0.041 0.000 0.934 294 N CB 0.755 39.298 38.487 0.093 0.000 1.121 294 N HN 0.110 nan 8.380 nan 0.000 0.480 295 P HA -0.045 nan 4.420 nan 0.000 0.226 295 P C -0.111 176.686 177.300 -0.839 0.000 1.146 295 P CA 1.122 63.680 63.100 -0.903 0.000 0.773 295 P CB -0.044 30.915 31.700 -1.235 0.000 0.772 296 F N -1.894 117.956 119.950 -0.166 0.000 2.653 296 F HA 0.198 4.725 4.527 0.000 0.000 0.304 296 F C 0.824 176.565 175.800 -0.098 0.000 1.092 296 F CA -0.896 57.016 58.000 -0.146 0.000 1.279 296 F CB -0.437 38.481 39.000 -0.137 0.000 1.044 296 F HN -0.187 nan 8.300 nan 0.000 0.564 297 D N 1.771 122.168 120.400 -0.005 0.000 2.358 297 D HA -0.022 4.618 4.640 0.000 0.000 0.258 297 D C 1.235 177.508 176.300 -0.046 0.000 1.223 297 D CA 0.081 54.077 54.000 -0.006 0.000 0.886 297 D CB 1.012 41.791 40.800 -0.036 0.000 1.120 297 D HN 0.084 nan 8.370 nan 0.000 0.482 298 L N 4.120 125.337 121.223 -0.009 0.000 2.353 298 L HA -0.074 4.266 4.340 0.000 0.000 0.220 298 L C 1.914 178.751 176.870 -0.055 0.000 1.133 298 L CA 1.617 56.426 54.840 -0.052 0.000 0.798 298 L CB -0.877 41.187 42.059 0.008 0.000 0.922 298 L HN 0.648 nan 8.230 nan 0.000 0.445 299 T N -3.995 110.538 114.554 -0.034 0.000 3.312 299 T HA 0.265 4.615 4.350 0.000 0.000 0.251 299 T C 0.499 175.215 174.700 0.027 0.000 1.012 299 T CA -0.300 61.786 62.100 -0.024 0.000 0.925 299 T CB -0.102 68.743 68.868 -0.038 0.000 1.049 299 T HN 0.118 nan 8.240 nan 0.000 0.583 300 K N 0.320 120.713 120.400 -0.012 0.000 2.509 300 K HA 0.695 5.015 4.320 0.000 0.000 0.266 300 K C -1.313 175.319 176.600 0.053 0.000 0.987 300 K CA -0.950 55.362 56.287 0.043 0.000 0.868 300 K CB 2.963 35.442 32.500 -0.036 0.000 1.421 300 K HN 0.107 nan 8.250 nan 0.000 0.444 301 V N -1.083 118.946 119.914 0.192 0.000 2.864 301 V HA 0.644 4.764 4.120 0.000 0.000 0.314 301 V C -1.595 174.769 176.094 0.450 0.000 1.073 301 V CA -0.637 61.785 62.300 0.204 0.000 0.956 301 V CB 1.255 33.206 31.823 0.213 0.000 1.023 301 V HN 0.680 nan 8.190 nan 0.000 0.435 302 W N 4.061 125.478 121.300 0.195 0.000 2.416 302 W HA 0.521 5.181 4.660 0.000 0.000 0.318 302 W C -2.280 174.493 176.519 0.423 0.000 1.150 302 W CA -2.600 54.925 57.345 0.301 0.000 1.392 302 W CB -0.254 29.211 29.460 0.007 0.000 1.311 302 W HN 0.472 nan 8.180 nan 0.000 0.436 303 P HA -0.131 nan 4.420 nan 0.000 0.261 303 P C 0.996 178.541 177.300 0.407 0.000 1.165 303 P CA 0.937 64.255 63.100 0.364 0.000 0.759 303 P CB 0.492 32.337 31.700 0.243 0.000 0.772 304 H N 1.958 121.167 119.070 0.232 0.000 2.352 304 H HA -0.150 4.407 4.556 0.000 0.000 0.299 304 H C 2.170 177.544 175.328 0.078 0.000 1.097 304 H CA 1.008 57.145 56.048 0.150 0.000 1.311 304 H CB -0.308 29.511 29.762 0.094 0.000 1.377 304 H HN 0.606 nan 8.280 nan 0.000 0.504 305 G N 0.840 109.748 108.800 0.179 0.000 2.476 305 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 305 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 305 G C 1.165 176.036 174.900 -0.049 0.000 1.164 305 G CA 1.387 46.519 45.100 0.053 0.000 0.768 305 G HN 0.410 nan 8.290 nan 0.000 0.560 306 D N -0.739 119.581 120.400 -0.133 0.000 2.183 306 D HA 0.019 4.659 4.640 0.000 0.000 0.205 306 D C -0.028 175.832 176.300 -0.734 0.000 0.962 306 D CA 0.689 54.404 54.000 -0.475 0.000 0.849 306 D CB 0.043 40.459 40.800 -0.640 0.000 0.978 306 D HN 0.397 nan 8.370 nan 0.000 0.488 307 Y N 0.738 121.111 120.300 0.122 0.000 2.686 307 Y HA 0.346 4.896 4.550 0.000 0.000 0.331 307 Y C -2.328 173.654 175.900 0.137 0.000 0.996 307 Y CA -2.733 55.452 58.100 0.141 0.000 1.293 307 Y CB 1.323 39.926 38.460 0.237 0.000 1.092 307 Y HN -0.198 nan 8.280 nan 0.000 0.524 308 P HA 0.033 nan 4.420 nan 0.000 0.271 308 P C -0.412 176.912 177.300 0.041 0.000 1.218 308 P CA -0.282 62.851 63.100 0.056 0.000 0.780 308 P CB 0.926 32.643 31.700 0.030 0.000 0.901 309 L N 3.336 124.512 121.223 -0.079 0.000 2.397 309 L HA 0.238 4.578 4.340 0.000 0.000 0.271 309 L C 0.076 176.951 176.870 0.009 0.000 1.148 309 L CA 0.178 54.957 54.840 -0.101 0.000 0.825 309 L CB -0.094 41.761 42.059 -0.341 0.000 1.117 309 L HN 0.255 nan 8.230 nan 0.000 0.456 310 I N 5.607 126.224 120.570 0.080 0.000 2.406 310 I HA 0.398 4.568 4.170 0.000 0.000 0.290 310 I C -2.150 174.044 176.117 0.128 0.000 0.999 310 I CA -1.800 59.551 61.300 0.085 0.000 1.124 310 I CB 1.745 39.774 38.000 0.047 0.000 1.289 310 I HN 0.479 nan 8.210 nan 0.000 0.441 311 P HA 0.184 nan 4.420 nan 0.000 0.279 311 P C -0.049 177.092 177.300 -0.266 0.000 1.239 311 P CA -0.040 62.940 63.100 -0.200 0.000 0.789 311 P CB 2.241 33.648 31.700 -0.489 0.000 0.933 312 V N 1.688 121.516 119.914 -0.144 0.000 3.054 312 V HA 0.464 4.584 4.120 0.000 0.000 0.227 312 V C 1.084 177.266 176.094 0.147 0.000 1.252 312 V CA 1.357 63.676 62.300 0.031 0.000 1.279 312 V CB 0.001 31.863 31.823 0.066 0.000 1.118 312 V HN 0.862 nan 8.190 nan 0.000 0.504 313 G N -0.378 108.501 108.800 0.132 0.000 2.561 313 G HA2 0.546 4.506 3.960 0.000 0.000 0.310 313 G HA3 0.546 4.506 3.960 0.000 0.000 0.310 313 G C -1.854 173.087 174.900 0.068 0.000 1.292 313 G CA -0.468 44.658 45.100 0.043 0.000 0.811 313 G HN 0.122 nan 8.290 nan 0.000 0.482 314 K N -0.846 119.557 120.400 0.005 0.000 2.281 314 K HA 0.793 5.113 4.320 0.000 0.000 0.242 314 K C -0.966 175.762 176.600 0.213 0.000 0.971 314 K CA -0.649 55.705 56.287 0.112 0.000 0.834 314 K CB 1.736 34.285 32.500 0.082 0.000 1.181 314 K HN 0.249 nan 8.250 nan 0.000 0.435 315 L N 3.641 125.007 121.223 0.238 0.000 2.384 315 L HA 0.392 4.732 4.340 0.000 0.000 0.261 315 L C -1.252 175.727 176.870 0.181 0.000 1.024 315 L CA -1.052 53.928 54.840 0.234 0.000 0.899 315 L CB 1.497 43.718 42.059 0.270 0.000 1.243 315 L HN 0.327 nan 8.230 nan 0.000 0.449 316 V N 4.018 123.842 119.914 -0.151 0.000 2.394 316 V HA 0.380 4.500 4.120 0.000 0.000 0.282 316 V C 0.167 176.152 176.094 -0.182 0.000 1.031 316 V CA -0.441 61.713 62.300 -0.243 0.000 0.881 316 V CB 1.871 33.268 31.823 -0.710 0.000 0.982 316 V HN 0.491 nan 8.190 nan 0.000 0.451 317 L N 5.619 126.878 121.223 0.059 0.000 2.276 317 L HA 0.491 4.831 4.340 0.000 0.000 0.286 317 L C 0.344 177.221 176.870 0.011 0.000 1.024 317 L CA -0.254 54.638 54.840 0.086 0.000 0.826 317 L CB 1.146 43.353 42.059 0.248 0.000 1.211 317 L HN 0.894 nan 8.230 nan 0.000 0.422 318 N N 2.862 121.480 118.700 -0.136 0.000 2.305 318 N HA 0.127 4.867 4.740 0.000 0.000 0.248 318 N C -0.232 175.184 175.510 -0.157 0.000 1.290 318 N CA -0.616 52.162 53.050 -0.454 0.000 0.873 318 N CB 0.609 38.488 38.487 -1.014 0.000 1.261 318 N HN 0.523 nan 8.380 nan 0.000 0.504 319 R N 0.167 120.696 120.500 0.049 0.000 2.522 319 R HA 0.416 4.756 4.340 0.000 0.000 0.283 319 R C -1.649 174.784 176.300 0.222 0.000 1.074 319 R CA -0.501 55.687 56.100 0.147 0.000 0.925 319 R CB 0.813 31.240 30.300 0.211 0.000 1.205 319 R HN -0.073 nan 8.270 nan 0.000 0.436 320 N N 3.928 122.742 118.700 0.190 0.000 2.508 320 N HA 0.429 5.169 4.740 0.000 0.000 0.285 320 N C -2.422 173.329 175.510 0.401 0.000 1.144 320 N CA -1.741 51.453 53.050 0.240 0.000 0.978 320 N CB 1.099 39.632 38.487 0.078 0.000 1.180 320 N HN 0.471 nan 8.380 nan 0.000 0.484 321 P HA 0.058 nan 4.420 nan 0.000 0.272 321 P C 0.385 177.931 177.300 0.411 0.000 1.223 321 P CA -0.164 63.238 63.100 0.504 0.000 0.784 321 P CB 0.988 32.931 31.700 0.406 0.000 0.923 322 V N 0.712 120.819 119.914 0.322 0.000 3.125 322 V HA 0.078 4.198 4.120 0.000 0.000 0.249 322 V C 1.016 177.252 176.094 0.236 0.000 1.113 322 V CA 1.104 63.563 62.300 0.265 0.000 1.106 322 V CB -0.554 31.387 31.823 0.196 0.000 0.768 322 V HN 0.694 nan 8.190 nan 0.000 0.468 323 N N -1.146 117.695 118.700 0.234 0.000 2.500 323 N HA 0.116 4.856 4.740 0.000 0.000 0.291 323 N C 0.070 175.741 175.510 0.268 0.000 1.092 323 N CA -0.407 52.778 53.050 0.225 0.000 0.890 323 N CB 1.811 40.410 38.487 0.186 0.000 1.466 323 N HN 0.151 nan 8.380 nan 0.000 0.507 324 Y N 4.320 124.719 120.300 0.165 0.000 2.181 324 Y HA -0.167 4.384 4.550 0.000 0.000 0.288 324 Y C 1.665 177.676 175.900 0.185 0.000 1.146 324 Y CA 1.690 59.887 58.100 0.160 0.000 1.164 324 Y CB -0.094 38.437 38.460 0.119 0.000 0.982 324 Y HN 0.641 nan 8.280 nan 0.000 0.515 325 F N 0.381 120.428 119.950 0.161 0.000 2.075 325 F HA -0.152 4.375 4.527 0.000 0.000 0.297 325 F C 2.359 178.153 175.800 -0.009 0.000 1.113 325 F CA 1.882 59.921 58.000 0.065 0.000 1.218 325 F CB -0.924 38.138 39.000 0.102 0.000 0.984 325 F HN 0.029 nan 8.300 nan 0.000 0.472 326 A N -0.368 122.516 122.820 0.107 0.000 2.015 326 A HA -0.129 4.191 4.320 0.000 0.000 0.219 326 A C 2.015 179.557 177.584 -0.069 0.000 1.163 326 A CA 1.832 53.854 52.037 -0.026 0.000 0.646 326 A CB -0.631 18.433 19.000 0.108 0.000 0.806 326 A HN 0.625 nan 8.150 nan 0.000 0.448 327 E N -1.171 119.025 120.200 -0.008 0.000 2.244 327 E HA 0.070 4.420 4.350 0.000 0.000 0.196 327 E C 1.612 178.200 176.600 -0.020 0.000 0.939 327 E CA 0.787 57.245 56.400 0.096 0.000 0.884 327 E CB 0.163 30.065 29.700 0.336 0.000 0.850 327 E HN 0.397 nan 8.360 nan 0.000 0.481 328 V N 0.816 120.561 119.914 -0.280 0.000 2.602 328 V HA -0.074 4.046 4.120 0.000 0.000 0.235 328 V C 2.129 177.960 176.094 -0.438 0.000 1.087 328 V CA 0.963 62.996 62.300 -0.445 0.000 1.117 328 V CB -0.172 31.109 31.823 -0.904 0.000 0.820 328 V HN 0.029 nan 8.190 nan 0.000 0.490 329 E N 1.057 120.907 120.200 -0.583 0.000 2.086 329 E HA -0.277 4.073 4.350 0.000 0.000 0.200 329 E C 2.106 178.501 176.600 -0.342 0.000 1.012 329 E CA 1.845 58.042 56.400 -0.339 0.000 0.812 329 E CB -0.273 29.302 29.700 -0.208 0.000 0.743 329 E HN 0.616 nan 8.360 nan 0.000 0.453 330 Q N -0.562 118.962 119.800 -0.461 0.000 2.444 330 Q HA 0.116 4.456 4.340 0.000 0.000 0.206 330 Q C 0.060 175.895 176.000 -0.275 0.000 0.948 330 Q CA -0.299 55.270 55.803 -0.389 0.000 0.946 330 Q CB 0.172 28.641 28.738 -0.449 0.000 1.027 330 Q HN 0.291 nan 8.270 nan 0.000 0.513 331 L N 0.962 122.029 121.223 -0.259 0.000 2.456 331 L HA 0.176 4.517 4.340 0.000 0.000 0.272 331 L C -0.296 176.330 176.870 -0.407 0.000 1.189 331 L CA -0.385 54.251 54.840 -0.341 0.000 0.846 331 L CB 0.661 42.541 42.059 -0.299 0.000 1.111 331 L HN 0.031 nan 8.230 nan 0.000 0.475 332 A N 4.636 127.068 122.820 -0.648 0.000 2.381 332 A HA 0.712 5.032 4.320 0.000 0.000 0.299 332 A C -1.338 175.832 177.584 -0.690 0.000 1.049 332 A CA -0.423 51.200 52.037 -0.689 0.000 0.715 332 A CB 0.805 19.196 19.000 -1.015 0.000 1.222 332 A HN 0.482 nan 8.150 nan 0.000 0.428 333 F N 1.710 121.635 119.950 -0.043 0.000 2.449 333 F HA 0.427 4.954 4.527 0.000 0.000 0.342 333 F C -0.304 175.637 175.800 0.235 0.000 1.127 333 F CA -0.589 57.424 58.000 0.021 0.000 0.975 333 F CB 2.232 41.194 39.000 -0.063 0.000 1.146 333 F HN 0.482 nan 8.300 nan 0.000 0.444 334 D N 5.356 125.916 120.400 0.267 0.000 2.440 334 D HA 0.210 4.850 4.640 0.000 0.000 0.239 334 D C -2.151 174.157 176.300 0.014 0.000 1.084 334 D CA -1.451 52.672 54.000 0.205 0.000 0.843 334 D CB 2.129 43.083 40.800 0.257 0.000 1.097 334 D HN 0.173 nan 8.370 nan 0.000 0.531 335 P HA -0.187 nan 4.420 nan 0.000 0.220 335 P C 1.447 178.764 177.300 0.029 0.000 1.144 335 P CA 1.094 64.122 63.100 -0.121 0.000 0.800 335 P CB 0.180 31.717 31.700 -0.272 0.000 0.772 336 S N -1.675 114.046 115.700 0.035 0.000 2.447 336 S HA -0.111 4.359 4.470 0.000 0.000 0.233 336 S C 0.888 175.537 174.600 0.082 0.000 1.006 336 S CA 0.515 58.759 58.200 0.072 0.000 0.957 336 S CB -1.382 61.865 63.200 0.079 0.000 0.773 336 S HN 0.251 nan 8.310 nan 0.000 0.507 337 N N 2.065 120.817 118.700 0.087 0.000 2.671 337 N HA 0.311 5.051 4.740 0.000 0.000 0.274 337 N C -0.935 174.664 175.510 0.148 0.000 1.188 337 N CA 0.239 53.340 53.050 0.086 0.000 1.065 337 N CB -0.169 38.355 38.487 0.062 0.000 1.415 337 N HN 0.456 nan 8.380 nan 0.000 0.511 338 M N 1.640 121.285 119.600 0.074 0.000 2.190 338 M HA 0.452 4.932 4.480 0.000 0.000 0.312 338 M C -2.428 173.794 176.300 -0.130 0.000 0.990 338 M CA -2.031 53.245 55.300 -0.041 0.000 0.927 338 M CB 1.806 34.380 32.600 -0.044 0.000 1.571 338 M HN 0.085 nan 8.290 nan 0.000 0.427 339 P HA 0.341 nan 4.420 nan 0.000 0.274 339 P C -2.640 174.546 177.300 -0.190 0.000 1.256 339 P CA -1.285 61.698 63.100 -0.195 0.000 0.795 339 P CB -0.592 30.965 31.700 -0.239 0.000 1.038 340 P HA 0.120 nan 4.420 nan 0.000 0.261 340 P C 0.851 178.083 177.300 -0.113 0.000 1.183 340 P CA 1.248 64.300 63.100 -0.080 0.000 0.761 340 P CB -0.144 31.528 31.700 -0.046 0.000 0.785 341 G N 2.361 111.112 108.800 -0.083 0.000 2.336 341 G HA2 -0.141 3.819 3.960 0.000 0.000 0.194 341 G HA3 -0.141 3.819 3.960 0.000 0.000 0.194 341 G C -0.208 174.637 174.900 -0.093 0.000 0.999 341 G CA -0.416 44.641 45.100 -0.073 0.000 0.669 341 G HN 0.459 nan 8.290 nan 0.000 0.482 342 I N 1.493 121.966 120.570 -0.162 0.000 2.512 342 I HA 0.590 4.760 4.170 0.000 0.000 0.287 342 I C -0.476 175.618 176.117 -0.039 0.000 1.069 342 I CA -0.611 60.595 61.300 -0.156 0.000 1.056 342 I CB 2.075 39.781 38.000 -0.490 0.000 1.229 342 I HN 0.092 nan 8.210 nan 0.000 0.429 343 E N 6.716 126.974 120.200 0.097 0.000 2.392 343 E HA 0.529 4.879 4.350 0.000 0.000 0.269 343 E C -2.561 174.213 176.600 0.290 0.000 0.924 343 E CA -1.895 54.599 56.400 0.157 0.000 0.784 343 E CB 2.517 32.304 29.700 0.146 0.000 1.292 343 E HN 0.229 nan 8.360 nan 0.000 0.447 344 P HA 0.026 nan 4.420 nan 0.000 0.293 344 P C -0.515 176.897 177.300 0.187 0.000 1.298 344 P CA -0.205 63.038 63.100 0.238 0.000 0.757 344 P CB 0.612 32.383 31.700 0.119 0.000 1.262 345 S N -2.723 113.016 115.700 0.065 0.000 2.651 345 S HA 0.523 4.993 4.470 0.000 0.000 0.279 345 S C -2.507 172.004 174.600 -0.148 0.000 1.148 345 S CA -1.469 56.774 58.200 0.071 0.000 0.837 345 S CB 1.084 64.405 63.200 0.202 0.000 1.138 345 S HN 0.110 nan 8.310 nan 0.000 0.478 346 P HA 0.089 nan 4.420 nan 0.000 0.250 346 P C -0.362 176.731 177.300 -0.346 0.000 1.239 346 P CA 0.289 63.092 63.100 -0.495 0.000 0.756 346 P CB -0.425 30.814 31.700 -0.768 0.000 1.013 347 D N 1.018 121.305 120.400 -0.188 0.000 2.455 347 D HA -0.089 4.551 4.640 0.000 0.000 0.265 347 D C 1.207 177.461 176.300 -0.077 0.000 1.284 347 D CA 0.403 54.386 54.000 -0.027 0.000 0.944 347 D CB 0.548 41.334 40.800 -0.023 0.000 1.121 347 D HN 0.041 nan 8.370 nan 0.000 0.525 348 K N 3.540 123.922 120.400 -0.030 0.000 2.052 348 K HA -0.218 4.102 4.320 0.000 0.000 0.215 348 K C 1.988 178.573 176.600 -0.024 0.000 1.053 348 K CA 1.167 57.439 56.287 -0.025 0.000 0.934 348 K CB -0.125 32.388 32.500 0.022 0.000 0.717 348 K HN 0.542 nan 8.250 nan 0.000 0.450 349 M N 0.452 120.064 119.600 0.020 0.000 2.080 349 M HA -0.172 4.308 4.480 0.000 0.000 0.260 349 M C 2.393 178.598 176.300 -0.158 0.000 1.068 349 M CA 1.180 56.496 55.300 0.027 0.000 1.109 349 M CB -1.073 31.645 32.600 0.197 0.000 1.342 349 M HN 0.145 nan 8.290 nan 0.000 0.405 350 L N 1.153 122.132 121.223 -0.406 0.000 1.989 350 L HA -0.221 4.119 4.340 0.000 0.000 0.211 350 L C 2.455 179.145 176.870 -0.299 0.000 1.071 350 L CA 1.950 56.374 54.840 -0.693 0.000 0.749 350 L CB -1.058 40.554 42.059 -0.745 0.000 0.890 350 L HN 0.334 nan 8.230 nan 0.000 0.431 351 Q N -0.196 119.492 119.800 -0.187 0.000 2.173 351 Q HA -0.196 4.144 4.340 0.000 0.000 0.208 351 Q C 2.094 178.069 176.000 -0.041 0.000 0.989 351 Q CA 1.750 57.494 55.803 -0.098 0.000 0.872 351 Q CB -0.881 27.801 28.738 -0.093 0.000 0.909 351 Q HN 0.730 nan 8.270 nan 0.000 0.420 352 G N 0.821 109.597 108.800 -0.040 0.000 2.404 352 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 352 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 352 G C 1.503 176.446 174.900 0.071 0.000 1.174 352 G CA 0.445 45.564 45.100 0.031 0.000 0.780 352 G HN 0.288 nan 8.290 nan 0.000 0.537 353 R N -0.036 120.451 120.500 -0.021 0.000 2.152 353 R HA 0.102 4.442 4.340 0.000 0.000 0.232 353 R C 2.488 178.807 176.300 0.032 0.000 1.117 353 R CA 0.455 56.567 56.100 0.019 0.000 0.981 353 R CB -0.393 29.795 30.300 -0.187 0.000 0.870 353 R HN 0.325 nan 8.270 nan 0.000 0.451 354 L N -0.266 120.966 121.223 0.015 0.000 2.127 354 L HA -0.211 4.129 4.340 0.000 0.000 0.211 354 L C 2.199 179.154 176.870 0.140 0.000 1.089 354 L CA 1.336 56.209 54.840 0.055 0.000 0.757 354 L CB -0.377 41.714 42.059 0.052 0.000 0.899 354 L HN 0.210 nan 8.230 nan 0.000 0.434 355 F N 0.438 120.405 119.950 0.028 0.000 2.243 355 F HA 0.119 4.646 4.527 0.000 0.000 0.287 355 F C 2.461 178.288 175.800 0.045 0.000 1.067 355 F CA 0.791 58.812 58.000 0.034 0.000 1.304 355 F CB -0.424 38.580 39.000 0.007 0.000 1.087 355 F HN -0.095 nan 8.300 nan 0.000 0.513 356 A N 0.085 122.696 122.820 -0.347 0.000 1.948 356 A HA -0.214 4.106 4.320 0.000 0.000 0.220 356 A C 2.028 179.326 177.584 -0.477 0.000 1.177 356 A CA 2.020 53.728 52.037 -0.547 0.000 0.636 356 A CB -1.586 17.276 19.000 -0.230 0.000 0.815 356 A HN 0.582 nan 8.150 nan 0.000 0.449 357 Y N -0.042 120.034 120.300 -0.373 0.000 2.109 357 Y HA -0.068 4.482 4.550 0.000 0.000 0.285 357 Y C -0.094 175.524 175.900 -0.470 0.000 1.131 357 Y CA 1.763 59.619 58.100 -0.407 0.000 1.121 357 Y CB -1.774 36.600 38.460 -0.143 0.000 0.987 357 Y HN 0.283 nan 8.280 nan 0.000 0.495 358 P HA -0.114 nan 4.420 nan 0.000 0.218 358 P C 0.994 178.226 177.300 -0.114 0.000 1.149 358 P CA 1.989 65.160 63.100 0.119 0.000 0.817 358 P CB 0.014 31.840 31.700 0.210 0.000 0.785 359 D N -1.256 118.956 120.400 -0.314 0.000 2.123 359 D HA -0.159 4.481 4.640 0.000 0.000 0.196 359 D C 1.983 178.105 176.300 -0.297 0.000 0.992 359 D CA 1.567 55.347 54.000 -0.367 0.000 0.833 359 D CB -0.744 39.544 40.800 -0.853 0.000 0.954 359 D HN -0.015 nan 8.370 nan 0.000 0.455 360 T N -2.111 112.188 114.554 -0.424 0.000 2.985 360 T HA -0.049 4.301 4.350 0.000 0.000 0.266 360 T C 1.464 175.973 174.700 -0.319 0.000 1.076 360 T CA 1.044 62.934 62.100 -0.350 0.000 1.135 360 T CB -0.312 68.281 68.868 -0.460 0.000 0.890 360 T HN 0.322 nan 8.240 nan 0.000 0.480 361 H N 0.096 118.947 119.070 -0.365 0.000 2.395 361 H HA 0.152 4.709 4.556 0.000 0.000 0.299 361 H C 2.588 177.606 175.328 -0.516 0.000 1.070 361 H CA 0.942 56.598 56.048 -0.654 0.000 1.356 361 H CB 0.164 29.123 29.762 -1.338 0.000 1.401 361 H HN 0.191 nan 8.280 nan 0.000 0.524 362 R N -0.403 120.007 120.500 -0.150 0.000 2.193 362 R HA -0.141 4.199 4.340 0.000 0.000 0.229 362 R C 2.062 178.384 176.300 0.036 0.000 1.110 362 R CA 1.272 57.395 56.100 0.039 0.000 0.988 362 R CB -0.089 30.270 30.300 0.098 0.000 0.871 362 R HN 0.546 nan 8.270 nan 0.000 0.458 363 H N 0.165 119.182 119.070 -0.089 0.000 2.439 363 H HA 0.072 4.628 4.556 0.000 0.000 0.299 363 H C 2.046 177.336 175.328 -0.063 0.000 1.033 363 H CA 0.745 56.755 56.048 -0.064 0.000 1.348 363 H CB 0.297 30.016 29.762 -0.072 0.000 1.449 363 H HN 0.037 nan 8.280 nan 0.000 0.544 364 R N 0.402 120.769 120.500 -0.222 0.000 2.066 364 R HA -0.041 4.299 4.340 0.000 0.000 0.232 364 R C 2.121 178.301 176.300 -0.199 0.000 1.131 364 R CA 1.590 57.542 56.100 -0.246 0.000 0.955 364 R CB 0.020 30.264 30.300 -0.094 0.000 0.851 364 R HN 0.314 nan 8.270 nan 0.000 0.432 365 L N -1.436 119.697 121.223 -0.149 0.000 2.265 365 L HA 0.380 4.720 4.340 0.000 0.000 0.195 365 L C 0.939 177.787 176.870 -0.035 0.000 1.083 365 L CA 0.400 55.186 54.840 -0.090 0.000 0.798 365 L CB 0.167 42.174 42.059 -0.086 0.000 0.989 365 L HN 0.473 nan 8.230 nan 0.000 0.472 366 G N -1.965 106.838 108.800 0.006 0.000 2.350 366 G HA2 0.090 4.050 3.960 0.000 0.000 0.305 366 G HA3 0.090 4.050 3.960 0.000 0.000 0.305 366 G C -2.702 172.289 174.900 0.151 0.000 1.479 366 G CA -0.685 44.448 45.100 0.054 0.000 0.949 366 G HN -0.263 nan 8.290 nan 0.000 0.651 367 P HA -0.065 nan 4.420 nan 0.000 0.217 367 P C 0.970 178.350 177.300 0.134 0.000 1.148 367 P CA 1.311 64.493 63.100 0.136 0.000 0.828 367 P CB 0.075 31.823 31.700 0.080 0.000 0.783 368 N N -1.676 117.079 118.700 0.091 0.000 2.320 368 N HA 0.041 4.781 4.740 0.000 0.000 0.237 368 N C 0.938 176.443 175.510 -0.007 0.000 1.129 368 N CA -0.346 52.711 53.050 0.011 0.000 0.854 368 N CB -0.200 38.287 38.487 -0.000 0.000 1.083 368 N HN 0.213 nan 8.380 nan 0.000 0.504 369 Y N -0.804 119.475 120.300 -0.035 0.000 2.298 369 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 369 Y C 1.429 177.278 175.900 -0.086 0.000 1.164 369 Y CA 0.867 58.927 58.100 -0.067 0.000 1.229 369 Y CB -0.415 37.996 38.460 -0.081 0.000 0.977 369 Y HN 0.115 nan 8.280 nan 0.000 0.538 370 L N 0.434 121.248 121.223 -0.681 0.000 2.275 370 L HA -0.171 4.169 4.340 0.000 0.000 0.215 370 L C 2.200 178.936 176.870 -0.223 0.000 1.119 370 L CA 1.233 55.765 54.840 -0.513 0.000 0.790 370 L CB -0.511 41.229 42.059 -0.532 0.000 0.919 370 L HN 0.409 nan 8.230 nan 0.000 0.443 371 Q N -0.091 119.613 119.800 -0.159 0.000 2.472 371 Q HA 0.074 4.414 4.340 0.000 0.000 0.208 371 Q C 0.529 176.495 176.000 -0.056 0.000 0.958 371 Q CA 0.155 55.906 55.803 -0.087 0.000 0.932 371 Q CB 0.236 28.936 28.738 -0.063 0.000 1.007 371 Q HN 0.496 nan 8.270 nan 0.000 0.508 372 I N 2.574 123.112 120.570 -0.053 0.000 2.618 372 I HA -0.062 4.108 4.170 0.000 0.000 0.284 372 I C -1.504 174.591 176.117 -0.036 0.000 1.146 372 I CA -1.455 59.823 61.300 -0.036 0.000 1.425 372 I CB 0.482 38.460 38.000 -0.036 0.000 1.383 372 I HN -0.095 nan 8.210 nan 0.000 0.562 373 P HA -0.242 nan 4.420 nan 0.000 0.216 373 P C 1.717 179.002 177.300 -0.026 0.000 1.167 373 P CA 1.167 64.241 63.100 -0.043 0.000 0.914 373 P CB 0.159 31.822 31.700 -0.061 0.000 0.793 374 V N -0.739 119.159 119.914 -0.026 0.000 2.720 374 V HA -0.194 3.926 4.120 0.000 0.000 0.256 374 V C 1.702 177.843 176.094 0.078 0.000 1.082 374 V CA 1.956 64.269 62.300 0.022 0.000 1.101 374 V CB -0.956 30.878 31.823 0.019 0.000 0.693 374 V HN 0.130 nan 8.190 nan 0.000 0.479 375 N N -1.478 117.228 118.700 0.010 0.000 2.415 375 N HA 0.050 4.790 4.740 0.000 0.000 0.174 375 N C 0.782 176.300 175.510 0.013 0.000 1.048 375 N CA 0.481 53.515 53.050 -0.027 0.000 0.895 375 N CB -0.327 38.107 38.487 -0.087 0.000 1.036 375 N HN 0.428 nan 8.380 nan 0.000 0.449 376 C N 4.235 123.550 119.300 0.025 0.000 2.538 376 C HA 0.039 4.499 4.460 0.000 0.000 0.408 376 C C -1.972 173.076 174.990 0.097 0.000 1.421 376 C CA -0.784 58.250 59.018 0.028 0.000 1.642 376 C CB -0.061 27.697 27.740 0.031 0.000 2.553 376 C HN 0.257 nan 8.230 nan 0.000 0.604 377 P HA 0.166 nan 4.420 nan 0.000 0.241 377 P C -0.116 177.175 177.300 -0.014 0.000 1.780 377 P CA -0.073 63.034 63.100 0.011 0.000 1.111 377 P CB -0.425 31.256 31.700 -0.031 0.000 1.852 378 Y N 1.499 121.798 120.300 -0.003 0.000 2.242 378 Y HA -0.016 4.534 4.550 0.000 0.000 0.291 378 Y C 1.773 177.651 175.900 -0.037 0.000 1.137 378 Y CA 0.753 58.815 58.100 -0.064 0.000 1.181 378 Y CB -0.929 37.441 38.460 -0.151 0.000 0.989 378 Y HN -0.026 nan 8.280 nan 0.000 0.527 379 R N 1.508 121.868 120.500 -0.234 0.000 2.357 379 R HA 0.245 4.585 4.340 0.000 0.000 0.202 379 R C -0.140 176.148 176.300 -0.021 0.000 1.047 379 R CA 0.693 56.758 56.100 -0.058 0.000 1.034 379 R CB -0.382 29.840 30.300 -0.129 0.000 0.875 379 R HN 0.496 nan 8.270 nan 0.000 0.473 380 A N 0.361 123.167 122.820 -0.024 0.000 2.515 380 A HA 0.588 4.908 4.320 0.000 0.000 0.296 380 A C -0.984 176.591 177.584 -0.014 0.000 1.094 380 A CA -0.726 51.298 52.037 -0.021 0.000 0.718 380 A CB 1.578 20.556 19.000 -0.037 0.000 1.307 380 A HN 0.164 nan 8.150 nan 0.000 0.408 381 R N 0.828 121.314 120.500 -0.024 0.000 2.265 381 R HA 0.553 4.893 4.340 0.000 0.000 0.328 381 R C -1.185 175.085 176.300 -0.051 0.000 0.969 381 R CA -0.371 55.711 56.100 -0.031 0.000 0.832 381 R CB 1.296 31.578 30.300 -0.031 0.000 1.139 381 R HN 0.565 nan 8.270 nan 0.000 0.457 382 V N 2.941 122.820 119.914 -0.058 0.000 2.530 382 V HA 0.576 4.696 4.120 0.000 0.000 0.282 382 V C 0.125 176.159 176.094 -0.101 0.000 1.048 382 V CA -0.418 61.836 62.300 -0.078 0.000 0.997 382 V CB 1.228 33.005 31.823 -0.077 0.000 0.987 382 V HN 0.894 nan 8.190 nan 0.000 0.477 383 A N 4.659 127.401 122.820 -0.130 0.000 2.466 383 A HA 0.822 5.142 4.320 0.000 0.000 0.284 383 A C -0.549 176.881 177.584 -0.256 0.000 1.049 383 A CA -0.604 51.321 52.037 -0.187 0.000 0.760 383 A CB 1.319 20.215 19.000 -0.173 0.000 1.274 383 A HN 1.086 nan 8.150 nan 0.000 0.412 384 N N -0.199 118.293 118.700 -0.346 0.000 3.496 384 N HA 0.358 5.098 4.740 0.000 0.000 0.331 384 N C -0.641 174.487 175.510 -0.638 0.000 1.532 384 N CA -0.583 52.206 53.050 -0.435 0.000 0.863 384 N CB 0.224 38.611 38.487 -0.167 0.000 1.927 384 N HN 0.215 nan 8.380 nan 0.000 0.529 385 Y N -0.497 119.751 120.300 -0.087 0.000 2.507 385 Y HA 0.377 4.927 4.550 0.000 0.000 0.254 385 Y C -0.022 175.874 175.900 -0.006 0.000 1.171 385 Y CA -0.449 57.631 58.100 -0.034 0.000 1.238 385 Y CB 0.246 38.703 38.460 -0.005 0.000 1.148 385 Y HN 0.238 nan 8.280 nan 0.000 0.525 386 Q N 1.582 121.415 119.800 0.054 0.000 2.314 386 Q HA 0.447 4.787 4.340 0.000 0.000 0.258 386 Q C -0.090 175.919 176.000 0.015 0.000 0.954 386 Q CA -0.086 55.742 55.803 0.043 0.000 0.890 386 Q CB 1.135 29.882 28.738 0.016 0.000 1.210 386 Q HN 0.154 nan 8.270 nan 0.000 0.410 387 R N 1.656 122.173 120.500 0.028 0.000 2.817 387 R HA 0.321 4.661 4.340 0.000 0.000 0.268 387 R C -0.711 175.598 176.300 0.015 0.000 1.027 387 R CA -0.699 55.410 56.100 0.014 0.000 0.928 387 R CB 1.368 31.683 30.300 0.026 0.000 1.228 387 R HN 0.712 nan 8.270 nan 0.000 0.469 388 D N -0.139 120.266 120.400 0.007 0.000 3.307 388 D HA -0.212 4.428 4.640 0.000 0.000 0.197 388 D C 0.323 176.629 176.300 0.010 0.000 1.363 388 D CA 2.165 56.171 54.000 0.009 0.000 1.100 388 D CB -1.083 39.726 40.800 0.015 0.000 0.616 388 D HN 0.956 nan 8.370 nan 0.000 0.719 389 G N -1.127 107.683 108.800 0.016 0.000 2.692 389 G HA2 0.191 4.151 3.960 0.000 0.000 0.686 389 G HA3 0.191 4.151 3.960 0.000 0.000 0.686 389 G C -2.780 172.131 174.900 0.018 0.000 1.243 389 G CA -0.364 44.748 45.100 0.021 0.000 0.782 389 G HN 0.538 nan 8.290 nan 0.000 0.625 390 P HA 0.245 nan 4.420 nan 0.000 0.268 390 P C 0.897 178.207 177.300 0.018 0.000 1.208 390 P CA 0.218 63.330 63.100 0.020 0.000 0.777 390 P CB 0.325 32.039 31.700 0.023 0.000 0.875 391 M N -1.536 118.073 119.600 0.015 0.000 2.212 391 M HA -0.174 4.306 4.480 0.000 0.000 0.193 391 M C -0.152 176.152 176.300 0.008 0.000 0.493 391 M CA 0.288 55.596 55.300 0.014 0.000 0.427 391 M CB -2.489 30.123 32.600 0.020 0.000 1.120 391 M HN 0.425 nan 8.290 nan 0.000 0.929 392 C N 2.962 122.265 119.300 0.004 0.000 2.416 392 C HA 0.380 4.840 4.460 0.000 0.000 0.355 392 C C 1.125 176.111 174.990 -0.007 0.000 1.211 392 C CA -0.629 58.386 59.018 -0.004 0.000 1.699 392 C CB -0.401 27.337 27.740 -0.004 0.000 2.310 392 C HN 0.579 nan 8.230 nan 0.000 0.539 393 M N 4.966 124.559 119.600 -0.012 0.000 2.066 393 M HA 0.471 4.951 4.480 0.000 0.000 0.203 393 M C 0.756 177.043 176.300 -0.021 0.000 1.145 393 M CA -0.448 54.844 55.300 -0.014 0.000 1.084 393 M CB -0.528 32.063 32.600 -0.015 0.000 1.177 393 M HN 0.764 nan 8.290 nan 0.000 0.588 394 M N 0.731 120.317 119.600 -0.023 0.000 7.319 394 M HA -0.285 4.195 4.480 0.000 0.000 0.240 394 M C 0.594 176.879 176.300 -0.025 0.000 0.480 394 M CA 1.795 57.078 55.300 -0.027 0.000 1.311 394 M CB -0.691 31.888 32.600 -0.034 0.000 0.421 394 M HN 0.891 nan 8.290 nan 0.000 0.219 395 D N -0.072 120.311 120.400 -0.029 0.000 2.340 395 D HA 0.028 4.668 4.640 0.000 0.000 0.220 395 D C 0.480 176.763 176.300 -0.028 0.000 1.039 395 D CA 0.857 54.841 54.000 -0.027 0.000 0.866 395 D CB -0.454 40.329 40.800 -0.028 0.000 0.913 395 D HN 0.684 nan 8.370 nan 0.000 0.523 396 N N 1.029 119.710 118.700 -0.031 0.000 2.725 396 N HA -0.299 4.441 4.740 0.000 0.000 0.249 396 N C -0.440 175.045 175.510 -0.041 0.000 1.103 396 N CA 1.230 54.261 53.050 -0.032 0.000 0.707 396 N CB -1.690 36.785 38.487 -0.020 0.000 1.043 396 N HN 0.477 nan 8.380 nan 0.000 0.553 397 Q N -2.880 116.889 119.800 -0.051 0.000 2.494 397 Q HA -0.191 4.149 4.340 0.000 0.000 0.266 397 Q C 1.109 177.078 176.000 -0.051 0.000 1.053 397 Q CA 1.793 57.557 55.803 -0.066 0.000 1.029 397 Q CB -1.414 27.267 28.738 -0.094 0.000 1.423 397 Q HN 0.975 nan 8.270 nan 0.000 0.516 398 G N -0.894 107.884 108.800 -0.036 0.000 2.684 398 G HA2 -0.360 3.600 3.960 0.000 0.000 0.332 398 G HA3 -0.360 3.600 3.960 0.000 0.000 0.332 398 G C 0.441 175.327 174.900 -0.022 0.000 1.306 398 G CA 0.221 45.305 45.100 -0.026 0.000 1.002 398 G HN 1.057 nan 8.290 nan 0.000 0.545 399 G N 0.163 108.951 108.800 -0.019 0.000 4.294 399 G HA2 0.731 4.691 3.960 0.000 0.000 0.301 399 G HA3 0.731 4.691 3.960 0.000 0.000 0.301 399 G C 0.169 175.059 174.900 -0.017 0.000 1.321 399 G CA 1.226 46.317 45.100 -0.014 0.000 1.190 399 G HN 1.520 nan 8.290 nan 0.000 0.600 400 A N 0.974 123.778 122.820 -0.027 0.000 2.295 400 A HA 0.803 5.124 4.320 0.000 0.000 0.318 400 A C -2.311 175.268 177.584 -0.008 0.000 1.134 400 A CA -1.457 50.561 52.037 -0.032 0.000 0.827 400 A CB 0.678 19.634 19.000 -0.073 0.000 1.136 400 A HN 0.211 nan 8.150 nan 0.000 0.493 401 P HA -0.002 nan 4.420 nan 0.000 0.258 401 P C 0.022 177.447 177.300 0.209 0.000 1.172 401 P CA 0.292 63.443 63.100 0.085 0.000 0.762 401 P CB 0.345 32.027 31.700 -0.030 0.000 0.764 402 N N 2.228 121.123 118.700 0.325 0.000 2.314 402 N HA -0.042 4.698 4.740 0.000 0.000 0.200 402 N C -0.347 175.492 175.510 0.549 0.000 1.135 402 N CA -0.079 53.207 53.050 0.393 0.000 0.835 402 N CB -0.454 38.171 38.487 0.229 0.000 0.989 402 N HN 0.418 nan 8.380 nan 0.000 0.478 403 Y N -2.064 118.400 120.300 0.273 0.000 2.499 403 Y HA 0.719 5.269 4.550 0.000 0.000 0.347 403 Y C -1.545 174.192 175.900 -0.271 0.000 0.987 403 Y CA -2.264 55.834 58.100 -0.003 0.000 1.044 403 Y CB 0.691 39.154 38.460 0.005 0.000 1.245 403 Y HN -0.071 nan 8.280 nan 0.000 0.461 404 Y N 4.535 124.452 120.300 -0.638 0.000 2.421 404 Y HA 0.696 5.246 4.550 0.000 0.000 0.339 404 Y C -2.536 173.199 175.900 -0.276 0.000 0.996 404 Y CA -2.786 54.871 58.100 -0.738 0.000 1.046 404 Y CB 1.699 39.374 38.460 -1.308 0.000 1.226 404 Y HN 0.797 nan 8.280 nan 0.000 0.445 405 P HA 0.400 nan 4.420 nan 0.000 0.277 405 P C -1.675 175.426 177.300 -0.331 0.000 1.271 405 P CA -0.361 62.228 63.100 -0.851 0.000 0.795 405 P CB 1.509 32.790 31.700 -0.697 0.000 1.101 406 N N -2.771 115.799 118.700 -0.216 0.000 3.039 406 N HA 0.410 5.150 4.740 0.000 0.000 0.257 406 N C -1.170 174.364 175.510 0.039 0.000 1.497 406 N CA -0.934 52.031 53.050 -0.141 0.000 0.861 406 N CB 0.730 38.918 38.487 -0.498 0.000 1.479 406 N HN 0.079 nan 8.380 nan 0.000 0.547 407 S N -0.388 115.417 115.700 0.175 0.000 2.558 407 S HA 0.380 4.850 4.470 0.000 0.000 0.238 407 S C -1.164 173.325 174.600 -0.185 0.000 1.183 407 S CA -0.436 57.764 58.200 0.000 0.000 1.185 407 S CB -0.827 62.320 63.200 -0.088 0.000 1.003 407 S HN 0.502 nan 8.310 nan 0.000 0.478 408 F N 1.159 121.111 119.950 0.004 0.000 2.817 408 F HA 0.293 4.820 4.527 0.000 0.000 0.319 408 F C 0.565 176.375 175.800 0.016 0.000 1.136 408 F CA -0.522 57.489 58.000 0.017 0.000 1.177 408 F CB 0.313 39.329 39.000 0.026 0.000 1.088 408 F HN 0.109 nan 8.300 nan 0.000 0.520 409 S N 1.149 116.931 115.700 0.136 0.000 3.783 409 S HA 0.100 4.570 4.470 0.000 0.000 0.497 409 S C -0.127 174.525 174.600 0.087 0.000 0.804 409 S CA 0.263 58.519 58.200 0.093 0.000 1.361 409 S CB -1.461 61.776 63.200 0.062 0.000 0.873 409 S HN 0.639 nan 8.310 nan 0.000 0.671 410 A N 1.941 124.820 122.820 0.099 0.000 2.479 410 A HA 0.955 5.275 4.320 0.000 0.000 0.296 410 A C -2.615 174.974 177.584 0.008 0.000 1.121 410 A CA -2.002 50.056 52.037 0.037 0.000 0.743 410 A CB 0.462 19.497 19.000 0.058 0.000 1.323 410 A HN 0.288 nan 8.150 nan 0.000 0.415 411 P HA -0.011 nan 4.420 nan 0.000 0.267 411 P C -0.411 176.778 177.300 -0.186 0.000 1.145 411 P CA 1.019 64.007 63.100 -0.186 0.000 0.753 411 P CB 0.314 31.807 31.700 -0.345 0.000 0.748 412 E N 0.866 120.978 120.200 -0.146 0.000 2.393 412 E HA 0.282 4.632 4.350 0.000 0.000 0.265 412 E C 0.517 177.035 176.600 -0.138 0.000 0.941 412 E CA -0.741 55.587 56.400 -0.120 0.000 0.801 412 E CB 0.919 30.662 29.700 0.071 0.000 1.313 412 E HN 0.450 nan 8.360 nan 0.000 0.435 413 H N 0.554 119.673 119.070 0.081 0.000 2.023 413 H HA 0.137 4.693 4.556 0.000 0.000 0.345 413 H C -0.155 175.195 175.328 0.038 0.000 2.037 413 H CA 0.436 56.526 56.048 0.069 0.000 1.367 413 H CB 0.465 30.296 29.762 0.115 0.000 1.630 413 H HN 0.236 nan 8.280 nan 0.000 0.505 414 Q N -0.113 119.812 119.800 0.209 0.000 4.079 414 Q HA 0.151 4.491 4.340 0.000 0.000 0.178 414 Q C -2.195 173.852 176.000 0.079 0.000 0.810 414 Q CA -1.182 54.683 55.803 0.104 0.000 0.819 414 Q CB 0.870 29.645 28.738 0.062 0.000 1.558 414 Q HN 0.346 nan 8.270 nan 0.000 0.423 415 P HA -0.245 nan 4.420 nan 0.000 0.219 415 P C 1.216 178.534 177.300 0.030 0.000 1.149 415 P CA 1.933 65.053 63.100 0.034 0.000 0.835 415 P CB 0.266 31.979 31.700 0.020 0.000 0.778 416 S N -0.641 115.079 115.700 0.032 0.000 2.368 416 S HA -0.077 4.393 4.470 0.000 0.000 0.225 416 S C 1.512 176.127 174.600 0.025 0.000 1.030 416 S CA 1.034 59.248 58.200 0.025 0.000 0.999 416 S CB -0.953 62.260 63.200 0.021 0.000 0.844 416 S HN 0.201 nan 8.310 nan 0.000 0.459 417 A N 1.352 124.190 122.820 0.029 0.000 3.095 417 A HA 0.693 5.013 4.320 0.000 0.000 0.301 417 A C -0.342 177.264 177.584 0.038 0.000 1.432 417 A CA -0.566 51.487 52.037 0.026 0.000 1.140 417 A CB -0.397 18.613 19.000 0.017 0.000 1.174 417 A HN 0.426 nan 8.150 nan 0.000 0.546 418 L N 0.475 121.721 121.223 0.039 0.000 2.346 418 L HA 0.423 4.763 4.340 0.000 0.000 0.274 418 L C -0.240 176.661 176.870 0.052 0.000 1.007 418 L CA -1.016 53.849 54.840 0.042 0.000 0.818 418 L CB 1.786 43.863 42.059 0.029 0.000 1.284 418 L HN 0.407 nan 8.230 nan 0.000 0.424 419 E N 1.006 121.239 120.200 0.056 0.000 2.708 419 E HA -0.116 4.234 4.350 0.000 0.000 0.260 419 E C -0.461 176.188 176.600 0.081 0.000 0.937 419 E CA 0.493 56.939 56.400 0.077 0.000 0.953 419 E CB -0.015 29.726 29.700 0.068 0.000 0.915 419 E HN 0.345 nan 8.360 nan 0.000 0.487 420 H N 2.527 121.624 119.070 0.046 0.000 2.929 420 H HA 0.096 4.652 4.556 0.000 0.000 0.317 420 H C -0.334 175.024 175.328 0.050 0.000 1.031 420 H CA -0.545 55.526 56.048 0.039 0.000 1.466 420 H CB 0.465 30.254 29.762 0.044 0.000 1.482 420 H HN 0.385 nan 8.280 nan 0.000 0.561 421 R N 3.427 123.560 120.500 -0.611 0.000 2.265 421 R HA 0.404 4.744 4.340 0.000 0.000 0.314 421 R C -0.844 175.096 176.300 -0.600 0.000 1.053 421 R CA -0.633 55.203 56.100 -0.441 0.000 0.931 421 R CB 0.804 30.977 30.300 -0.213 0.000 1.024 421 R HN 0.523 nan 8.270 nan 0.000 0.457 422 T N 1.632 116.046 114.554 -0.234 0.000 2.893 422 T HA 0.190 4.541 4.350 0.000 0.000 0.291 422 T C -1.211 173.442 174.700 -0.079 0.000 1.028 422 T CA -0.736 61.302 62.100 -0.104 0.000 0.995 422 T CB 1.266 70.163 68.868 0.049 0.000 1.051 422 T HN 0.695 nan 8.240 nan 0.000 0.470 423 H N 1.199 120.138 119.070 -0.218 0.000 2.467 423 H HA 0.668 5.224 4.556 0.000 0.000 0.331 423 H C -1.443 173.671 175.328 -0.358 0.000 1.120 423 H CA -0.374 55.574 56.048 -0.166 0.000 1.270 423 H CB 0.421 30.124 29.762 -0.098 0.000 1.466 423 H HN 0.407 nan 8.280 nan 0.000 0.504 424 F N 1.685 121.268 119.950 -0.612 0.000 2.613 424 F HA 0.562 5.089 4.527 0.000 0.000 0.314 424 F C -0.310 175.183 175.800 -0.513 0.000 1.075 424 F CA -0.535 57.235 58.000 -0.383 0.000 0.945 424 F CB 2.434 41.326 39.000 -0.181 0.000 1.310 424 F HN 0.574 nan 8.300 nan 0.000 0.467 425 S N 0.148 115.874 115.700 0.042 0.000 2.567 425 S HA 0.803 5.273 4.470 0.000 0.000 0.270 425 S C -0.840 173.820 174.600 0.100 0.000 1.152 425 S CA 0.072 58.297 58.200 0.041 0.000 0.835 425 S CB 1.657 64.914 63.200 0.094 0.000 1.115 425 S HN 1.610 nan 8.310 nan 0.000 0.459 426 G N 2.380 111.240 108.800 0.101 0.000 2.334 426 G HA2 0.219 4.179 3.960 0.000 0.000 0.566 426 G HA3 0.219 4.179 3.960 0.000 0.000 0.566 426 G C -1.759 173.238 174.900 0.163 0.000 1.413 426 G CA -0.854 44.324 45.100 0.130 0.000 0.993 426 G HN 0.693 nan 8.290 nan 0.000 0.642 427 D N -1.228 119.300 120.400 0.213 0.000 2.390 427 D HA 0.328 4.968 4.640 0.000 0.000 0.236 427 D C 0.551 176.973 176.300 0.204 0.000 1.189 427 D CA 0.393 54.495 54.000 0.170 0.000 0.887 427 D CB 1.402 42.284 40.800 0.137 0.000 1.198 427 D HN 0.389 nan 8.370 nan 0.000 0.444 428 V N 2.859 122.803 119.914 0.050 0.000 2.275 428 V HA 0.258 4.378 4.120 0.000 0.000 0.272 428 V C 0.169 176.170 176.094 -0.154 0.000 1.028 428 V CA -0.183 62.124 62.300 0.012 0.000 0.810 428 V CB 0.385 32.209 31.823 0.001 0.000 1.043 428 V HN 0.478 nan 8.190 nan 0.000 0.453 429 Q N 3.732 123.292 119.800 -0.400 0.000 2.831 429 Q HA 0.641 4.981 4.340 0.000 0.000 0.322 429 Q C -0.850 174.805 176.000 -0.576 0.000 0.923 429 Q CA -1.265 54.215 55.803 -0.539 0.000 0.767 429 Q CB 2.093 30.435 28.738 -0.660 0.000 1.469 429 Q HN 0.400 nan 8.270 nan 0.000 0.496 430 R N 0.854 121.118 120.500 -0.394 0.000 2.825 430 R HA 0.310 4.650 4.340 0.000 0.000 0.261 430 R C -1.007 175.195 176.300 -0.162 0.000 1.341 430 R CA -0.257 55.734 56.100 -0.181 0.000 1.353 430 R CB -0.269 29.975 30.300 -0.093 0.000 1.191 430 R HN 0.313 nan 8.270 nan 0.000 0.590 431 F N 1.368 121.317 119.950 -0.002 0.000 2.578 431 F HA -0.019 4.508 4.527 0.000 0.000 0.381 431 F C 1.278 177.085 175.800 0.011 0.000 1.069 431 F CA -0.386 57.618 58.000 0.007 0.000 1.231 431 F CB 0.138 39.145 39.000 0.010 0.000 1.086 431 F HN 0.384 nan 8.300 nan 0.000 0.564 432 N N 1.173 119.976 118.700 0.172 0.000 2.452 432 N HA 0.123 4.864 4.740 0.000 0.000 0.266 432 N C 0.390 175.965 175.510 0.108 0.000 1.175 432 N CA 0.080 53.194 53.050 0.107 0.000 0.945 432 N CB 0.607 39.135 38.487 0.069 0.000 1.063 432 N HN 0.626 nan 8.380 nan 0.000 0.472 433 S N 2.268 118.019 115.700 0.085 0.000 2.650 433 S HA 0.225 4.695 4.470 0.000 0.000 0.240 433 S C 1.504 176.128 174.600 0.040 0.000 1.007 433 S CA -0.100 58.141 58.200 0.067 0.000 0.984 433 S CB 0.293 63.533 63.200 0.068 0.000 0.910 433 S HN 0.631 nan 8.310 nan 0.000 0.509 434 A N 2.732 125.572 122.820 0.032 0.000 2.024 434 A HA -0.092 4.228 4.320 0.000 0.000 0.220 434 A C 1.152 178.735 177.584 -0.002 0.000 1.164 434 A CA 1.566 53.608 52.037 0.009 0.000 0.643 434 A CB -0.661 18.341 19.000 0.003 0.000 0.806 434 A HN 0.779 nan 8.150 nan 0.000 0.451 435 N N -0.050 118.657 118.700 0.011 0.000 2.541 435 N HA 0.300 5.040 4.740 0.000 0.000 0.297 435 N C -1.434 174.086 175.510 0.017 0.000 1.503 435 N CA -0.229 52.825 53.050 0.007 0.000 0.919 435 N CB 0.421 38.916 38.487 0.013 0.000 1.305 435 N HN 0.118 nan 8.380 nan 0.000 0.501 436 D N 1.213 121.619 120.400 0.010 0.000 2.994 436 D HA 0.082 4.722 4.640 0.000 0.000 0.240 436 D C -0.635 175.644 176.300 -0.036 0.000 1.195 436 D CA 0.093 54.107 54.000 0.023 0.000 0.957 436 D CB -0.347 40.470 40.800 0.029 0.000 1.105 436 D HN 0.144 nan 8.370 nan 0.000 0.477 437 D N 1.268 121.657 120.400 -0.018 0.000 4.733 437 D HA -0.169 4.471 4.640 0.000 0.000 0.239 437 D C -0.521 175.680 176.300 -0.165 0.000 1.075 437 D CA 0.319 54.280 54.000 -0.065 0.000 1.258 437 D CB -0.302 40.471 40.800 -0.045 0.000 0.761 437 D HN 0.197 nan 8.370 nan 0.000 0.378 438 N N 2.272 120.904 118.700 -0.114 0.000 2.282 438 N HA 0.161 4.901 4.740 0.000 0.000 0.240 438 N C 1.132 176.572 175.510 -0.116 0.000 1.182 438 N CA 0.616 53.587 53.050 -0.132 0.000 0.874 438 N CB 0.852 39.277 38.487 -0.103 0.000 1.126 438 N HN 0.358 nan 8.380 nan 0.000 0.516 439 V N -5.023 114.831 119.914 -0.099 0.000 3.177 439 V HA 0.160 4.280 4.120 0.000 0.000 0.220 439 V C 1.877 177.954 176.094 -0.030 0.000 1.395 439 V CA 0.322 62.596 62.300 -0.044 0.000 1.317 439 V CB -0.322 31.498 31.823 -0.004 0.000 1.148 439 V HN -0.079 nan 8.190 nan 0.000 0.499 440 T N 1.046 115.597 114.554 -0.005 0.000 2.527 440 T HA -0.371 3.979 4.350 0.000 0.000 0.258 440 T C 1.891 176.610 174.700 0.031 0.000 1.175 440 T CA 3.143 65.283 62.100 0.067 0.000 1.168 440 T CB -0.563 68.435 68.868 0.216 0.000 0.860 440 T HN 0.620 nan 8.240 nan 0.000 0.429 441 Q N -0.027 119.720 119.800 -0.089 0.000 2.364 441 Q HA -0.048 4.292 4.340 0.000 0.000 0.207 441 Q C 2.443 178.310 176.000 -0.221 0.000 0.970 441 Q CA 0.811 56.523 55.803 -0.152 0.000 0.888 441 Q CB -0.138 28.412 28.738 -0.313 0.000 0.951 441 Q HN 0.430 nan 8.270 nan 0.000 0.469 442 V N 0.060 119.841 119.914 -0.221 0.000 2.346 442 V HA -0.205 3.915 4.120 0.000 0.000 0.244 442 V C 2.215 178.462 176.094 0.255 0.000 1.037 442 V CA 1.519 63.839 62.300 0.032 0.000 1.029 442 V CB -0.512 31.356 31.823 0.075 0.000 0.663 442 V HN 0.256 nan 8.190 nan 0.000 0.454 443 R N 0.370 120.983 120.500 0.188 0.000 2.096 443 R HA -0.234 4.107 4.340 0.000 0.000 0.240 443 R C 2.590 179.035 176.300 0.241 0.000 1.139 443 R CA 2.291 58.536 56.100 0.241 0.000 0.952 443 R CB -0.665 29.744 30.300 0.181 0.000 0.854 443 R HN 0.609 nan 8.270 nan 0.000 0.436 444 T N -0.934 113.734 114.554 0.189 0.000 2.833 444 T HA -0.187 4.163 4.350 0.000 0.000 0.269 444 T C 1.580 176.387 174.700 0.179 0.000 1.054 444 T CA 1.367 63.561 62.100 0.158 0.000 1.135 444 T CB -0.335 68.618 68.868 0.142 0.000 0.869 444 T HN 0.335 nan 8.240 nan 0.000 0.466 445 F N 0.728 120.739 119.950 0.102 0.000 2.039 445 F HA 0.017 4.545 4.527 0.000 0.000 0.294 445 F C 2.102 177.932 175.800 0.049 0.000 1.130 445 F CA 1.392 59.452 58.000 0.100 0.000 1.189 445 F CB -1.081 38.034 39.000 0.192 0.000 0.983 445 F HN 0.246 nan 8.300 nan 0.000 0.471 446 Y N 0.578 120.873 120.300 -0.009 0.000 2.298 446 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 446 Y C 1.584 177.312 175.900 -0.286 0.000 1.164 446 Y CA 1.990 59.934 58.100 -0.259 0.000 1.229 446 Y CB -0.258 38.037 38.460 -0.276 0.000 0.977 446 Y HN 0.210 nan 8.280 nan 0.000 0.538 447 L N -1.312 119.795 121.223 -0.193 0.000 2.467 447 L HA 0.060 4.400 4.340 0.000 0.000 0.213 447 L C 2.175 178.916 176.870 -0.215 0.000 1.053 447 L CA 0.421 55.107 54.840 -0.256 0.000 0.847 447 L CB -0.112 41.926 42.059 -0.035 0.000 1.075 447 L HN -0.106 nan 8.230 nan 0.000 0.479 448 K N -0.402 119.914 120.400 -0.140 0.000 2.276 448 K HA 0.089 4.409 4.320 0.000 0.000 0.198 448 K C 1.906 178.412 176.600 -0.157 0.000 1.052 448 K CA 0.469 56.688 56.287 -0.114 0.000 0.984 448 K CB 0.654 33.132 32.500 -0.037 0.000 0.836 448 K HN 0.030 nan 8.250 nan 0.000 0.490 449 V N 1.975 121.752 119.914 -0.228 0.000 2.488 449 V HA -0.048 4.072 4.120 0.000 0.000 0.246 449 V C 1.385 177.245 176.094 -0.391 0.000 1.046 449 V CA 1.033 63.158 62.300 -0.292 0.000 1.053 449 V CB -0.172 31.415 31.823 -0.393 0.000 0.679 449 V HN 0.135 nan 8.190 nan 0.000 0.458 450 L N 0.898 121.814 121.223 -0.512 0.000 2.358 450 L HA 0.458 4.798 4.340 0.000 0.000 0.268 450 L C -0.207 176.453 176.870 -0.350 0.000 1.032 450 L CA -0.558 54.012 54.840 -0.451 0.000 0.805 450 L CB 1.447 43.169 42.059 -0.561 0.000 1.253 450 L HN 0.390 nan 8.230 nan 0.000 0.452 451 N N -1.247 117.287 118.700 -0.276 0.000 2.531 451 N HA 0.156 4.896 4.740 0.000 0.000 0.290 451 N C 0.235 175.606 175.510 -0.230 0.000 1.257 451 N CA -0.782 52.133 53.050 -0.225 0.000 0.863 451 N CB 0.723 39.117 38.487 -0.155 0.000 1.320 451 N HN 0.438 nan 8.380 nan 0.000 0.538 452 E N -0.515 119.571 120.200 -0.190 0.000 2.171 452 E HA -0.273 4.077 4.350 0.000 0.000 0.197 452 E C 1.158 177.680 176.600 -0.130 0.000 0.997 452 E CA 1.999 58.298 56.400 -0.168 0.000 0.810 452 E CB -0.099 29.527 29.700 -0.124 0.000 0.738 452 E HN 0.812 nan 8.360 nan 0.000 0.467 453 E N -0.545 119.590 120.200 -0.108 0.000 2.112 453 E HA -0.197 4.153 4.350 0.000 0.000 0.190 453 E C 2.119 178.674 176.600 -0.076 0.000 0.979 453 E CA 0.841 57.195 56.400 -0.076 0.000 0.814 453 E CB -0.343 29.322 29.700 -0.059 0.000 0.762 453 E HN 0.272 nan 8.360 nan 0.000 0.460 454 Q N 0.659 120.395 119.800 -0.106 0.000 2.079 454 Q HA -0.030 4.311 4.340 0.000 0.000 0.200 454 Q C 2.317 178.255 176.000 -0.104 0.000 0.974 454 Q CA 1.298 57.040 55.803 -0.101 0.000 0.840 454 Q CB -0.031 28.619 28.738 -0.145 0.000 0.898 454 Q HN 0.215 nan 8.270 nan 0.000 0.430 455 R N 0.501 120.894 120.500 -0.179 0.000 2.081 455 R HA -0.115 4.225 4.340 0.000 0.000 0.235 455 R C 2.266 178.532 176.300 -0.057 0.000 1.131 455 R CA 0.894 56.880 56.100 -0.189 0.000 0.960 455 R CB -0.138 29.942 30.300 -0.367 0.000 0.856 455 R HN 0.058 nan 8.270 nan 0.000 0.436 456 K N 1.207 121.572 120.400 -0.059 0.000 1.991 456 K HA -0.175 4.145 4.320 0.000 0.000 0.212 456 K C 2.059 178.671 176.600 0.019 0.000 1.049 456 K CA 1.598 57.875 56.287 -0.017 0.000 0.932 456 K CB -0.131 32.352 32.500 -0.027 0.000 0.717 456 K HN 0.017 nan 8.250 nan 0.000 0.441 457 R N 0.529 121.041 120.500 0.020 0.000 2.080 457 R HA -0.148 4.192 4.340 0.000 0.000 0.236 457 R C 2.426 178.787 176.300 0.101 0.000 1.137 457 R CA 1.560 57.695 56.100 0.058 0.000 0.943 457 R CB -0.665 29.665 30.300 0.050 0.000 0.846 457 R HN 0.220 nan 8.270 nan 0.000 0.431 458 L N 0.399 121.681 121.223 0.099 0.000 2.064 458 L HA -0.312 4.028 4.340 0.000 0.000 0.216 458 L C 1.931 178.891 176.870 0.149 0.000 1.077 458 L CA 1.893 56.832 54.840 0.164 0.000 0.766 458 L CB -0.712 41.436 42.059 0.149 0.000 0.890 458 L HN 0.272 nan 8.230 nan 0.000 0.435 459 C N 0.297 119.658 119.300 0.102 0.000 2.446 459 C HA -0.097 4.363 4.460 0.000 0.000 0.277 459 C C 2.551 177.568 174.990 0.046 0.000 1.275 459 C CA 0.930 59.978 59.018 0.051 0.000 1.727 459 C CB -1.054 26.721 27.740 0.058 0.000 2.010 459 C HN 0.692 nan 8.230 nan 0.000 0.486 460 E N 1.406 121.661 120.200 0.091 0.000 2.072 460 E HA -0.170 4.180 4.350 0.000 0.000 0.191 460 E C 1.570 178.281 176.600 0.186 0.000 0.985 460 E CA 0.994 57.477 56.400 0.138 0.000 0.801 460 E CB -0.469 29.307 29.700 0.128 0.000 0.750 460 E HN 0.577 nan 8.360 nan 0.000 0.452 461 N N 1.495 120.325 118.700 0.217 0.000 2.036 461 N HA -0.168 4.572 4.740 0.000 0.000 0.195 461 N C 1.968 177.695 175.510 0.361 0.000 1.037 461 N CA 1.155 54.421 53.050 0.360 0.000 0.855 461 N CB -0.396 38.374 38.487 0.471 0.000 1.033 461 N HN 0.183 nan 8.380 nan 0.000 0.423 462 I N 0.889 121.491 120.570 0.053 0.000 2.179 462 I HA -0.260 3.911 4.170 0.000 0.000 0.242 462 I C 2.271 178.301 176.117 -0.144 0.000 1.088 462 I CA 1.214 62.292 61.300 -0.370 0.000 1.357 462 I CB -0.293 37.423 38.000 -0.473 0.000 1.051 462 I HN 0.097 nan 8.210 nan 0.000 0.409 463 A N 0.693 123.476 122.820 -0.063 0.000 1.908 463 A HA -0.170 4.150 4.320 0.000 0.000 0.218 463 A C 2.414 179.991 177.584 -0.012 0.000 1.181 463 A CA 1.938 53.969 52.037 -0.010 0.000 0.627 463 A CB -1.558 17.522 19.000 0.134 0.000 0.818 463 A HN 0.481 nan 8.150 nan 0.000 0.445 464 G N -2.083 106.764 108.800 0.080 0.000 2.479 464 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 464 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 464 G C 1.559 176.446 174.900 -0.021 0.000 1.115 464 G CA 1.375 46.428 45.100 -0.078 0.000 0.757 464 G HN 0.680 nan 8.290 nan 0.000 0.560 465 H N -0.306 118.816 119.070 0.087 0.000 2.393 465 H HA 0.146 4.702 4.556 0.000 0.000 0.307 465 H C 2.340 177.771 175.328 0.172 0.000 1.038 465 H CA 0.611 56.813 56.048 0.256 0.000 1.351 465 H CB -0.353 29.780 29.762 0.620 0.000 1.464 465 H HN 0.148 nan 8.280 nan 0.000 0.575 466 L N 2.599 123.902 121.223 0.132 0.000 2.081 466 L HA -0.193 4.147 4.340 0.000 0.000 0.212 466 L C 2.303 179.001 176.870 -0.287 0.000 1.080 466 L CA 2.467 56.957 54.840 -0.582 0.000 0.754 466 L CB -0.780 40.675 42.059 -1.007 0.000 0.893 466 L HN 0.371 nan 8.230 nan 0.000 0.433 467 K N -1.414 118.860 120.400 -0.209 0.000 2.293 467 K HA -0.184 4.136 4.320 0.000 0.000 0.204 467 K C 1.262 177.782 176.600 -0.134 0.000 1.045 467 K CA 1.945 58.112 56.287 -0.200 0.000 0.933 467 K CB -0.672 31.587 32.500 -0.402 0.000 0.736 467 K HN 0.387 nan 8.250 nan 0.000 0.463 468 D N 0.573 120.926 120.400 -0.078 0.000 2.339 468 D HA 0.125 4.765 4.640 0.000 0.000 0.217 468 D C 0.287 176.590 176.300 0.004 0.000 1.050 468 D CA 0.431 54.409 54.000 -0.036 0.000 0.856 468 D CB 0.340 41.120 40.800 -0.034 0.000 0.922 468 D HN 0.432 nan 8.370 nan 0.000 0.518 469 A N 0.506 123.325 122.820 -0.002 0.000 2.271 469 A HA 0.284 4.604 4.320 0.000 0.000 0.288 469 A C 0.460 177.984 177.584 -0.100 0.000 1.094 469 A CA -0.407 51.624 52.037 -0.010 0.000 0.828 469 A CB 0.797 19.801 19.000 0.007 0.000 1.091 469 A HN -0.035 nan 8.150 nan 0.000 0.493 470 Q N 0.032 119.731 119.800 -0.169 0.000 2.364 470 Q HA 0.178 4.518 4.340 0.000 0.000 0.267 470 Q C 0.945 176.812 176.000 -0.222 0.000 0.999 470 Q CA -0.201 55.484 55.803 -0.197 0.000 0.886 470 Q CB 0.641 29.209 28.738 -0.283 0.000 1.243 470 Q HN 0.714 nan 8.270 nan 0.000 0.415 471 L N 2.265 123.443 121.223 -0.076 0.000 2.011 471 L HA -0.334 4.007 4.340 0.000 0.000 0.225 471 L C 2.219 179.090 176.870 0.002 0.000 1.084 471 L CA 1.991 56.820 54.840 -0.018 0.000 0.791 471 L CB -0.770 41.321 42.059 0.053 0.000 0.898 471 L HN 0.818 nan 8.230 nan 0.000 0.440 472 F N -0.185 119.772 119.950 0.011 0.000 2.202 472 F HA -0.194 4.333 4.527 0.000 0.000 0.301 472 F C 2.137 177.948 175.800 0.018 0.000 1.082 472 F CA 1.329 59.336 58.000 0.012 0.000 1.313 472 F CB -0.901 38.109 39.000 0.016 0.000 1.024 472 F HN -0.035 nan 8.300 nan 0.000 0.495 473 I N 0.217 120.440 120.570 -0.579 0.000 2.439 473 I HA -0.186 3.984 4.170 0.000 0.000 0.251 473 I C 2.492 178.524 176.117 -0.142 0.000 1.139 473 I CA 0.944 62.029 61.300 -0.358 0.000 1.438 473 I CB -0.624 37.108 38.000 -0.446 0.000 1.085 473 I HN 0.305 nan 8.210 nan 0.000 0.427 474 Q N 1.356 121.060 119.800 -0.159 0.000 1.967 474 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 474 Q C 2.221 178.179 176.000 -0.070 0.000 0.985 474 Q CA 1.715 57.435 55.803 -0.139 0.000 0.839 474 Q CB -0.099 28.567 28.738 -0.119 0.000 0.906 474 Q HN 0.476 nan 8.270 nan 0.000 0.423 475 K N 0.921 121.309 120.400 -0.019 0.000 2.074 475 K HA -0.178 4.142 4.320 0.000 0.000 0.209 475 K C 2.055 178.660 176.600 0.008 0.000 1.048 475 K CA 1.219 57.510 56.287 0.007 0.000 0.926 475 K CB -0.175 32.349 32.500 0.040 0.000 0.713 475 K HN 0.046 nan 8.250 nan 0.000 0.444 476 K N 0.750 121.169 120.400 0.032 0.000 2.020 476 K HA -0.163 4.157 4.320 0.000 0.000 0.212 476 K C 2.415 178.999 176.600 -0.027 0.000 1.050 476 K CA 1.617 57.925 56.287 0.035 0.000 0.929 476 K CB -0.317 32.241 32.500 0.096 0.000 0.714 476 K HN 0.259 nan 8.250 nan 0.000 0.443 477 A N 0.891 123.683 122.820 -0.047 0.000 1.902 477 A HA -0.114 4.206 4.320 0.000 0.000 0.217 477 A C 2.368 179.860 177.584 -0.153 0.000 1.181 477 A CA 1.359 53.323 52.037 -0.122 0.000 0.623 477 A CB -0.639 18.297 19.000 -0.108 0.000 0.818 477 A HN 0.096 nan 8.150 nan 0.000 0.443 478 V N 0.372 120.269 119.914 -0.029 0.000 2.231 478 V HA -0.349 3.771 4.120 0.000 0.000 0.248 478 V C 2.529 178.615 176.094 -0.013 0.000 1.054 478 V CA 2.521 64.846 62.300 0.042 0.000 1.015 478 V CB -0.685 31.143 31.823 0.008 0.000 0.638 478 V HN 0.616 nan 8.190 nan 0.000 0.444 479 K N 0.041 120.415 120.400 -0.043 0.000 2.030 479 K HA -0.336 3.984 4.320 0.000 0.000 0.222 479 K C 1.913 178.454 176.600 -0.099 0.000 1.056 479 K CA 2.644 58.900 56.287 -0.052 0.000 0.957 479 K CB -0.492 31.982 32.500 -0.044 0.000 0.727 479 K HN 0.573 nan 8.250 nan 0.000 0.452 480 N N 0.067 118.654 118.700 -0.188 0.000 2.091 480 N HA -0.198 4.542 4.740 0.000 0.000 0.193 480 N C 1.658 176.990 175.510 -0.296 0.000 1.021 480 N CA 1.801 54.685 53.050 -0.276 0.000 0.862 480 N CB -0.506 37.723 38.487 -0.430 0.000 1.018 480 N HN 0.148 nan 8.380 nan 0.000 0.429 481 F N 1.037 120.835 119.950 -0.254 0.000 2.113 481 F HA -0.039 4.488 4.527 0.000 0.000 0.297 481 F C 2.505 178.143 175.800 -0.270 0.000 1.103 481 F CA 0.788 58.510 58.000 -0.465 0.000 1.248 481 F CB -0.911 37.650 39.000 -0.732 0.000 0.999 481 F HN -0.053 nan 8.300 nan 0.000 0.475 482 S N -0.141 115.574 115.700 0.025 0.000 2.400 482 S HA -0.208 4.263 4.470 0.000 0.000 0.232 482 S C 1.490 176.105 174.600 0.025 0.000 1.025 482 S CA 1.539 59.763 58.200 0.039 0.000 0.993 482 S CB -0.482 62.730 63.200 0.020 0.000 0.808 482 S HN 0.357 nan 8.310 nan 0.000 0.478 483 D N 0.973 121.369 120.400 -0.006 0.000 2.264 483 D HA -0.027 4.614 4.640 0.000 0.000 0.208 483 D C 1.779 178.091 176.300 0.020 0.000 0.966 483 D CA 0.565 54.558 54.000 -0.011 0.000 0.864 483 D CB -0.199 40.579 40.800 -0.036 0.000 0.933 483 D HN 0.329 nan 8.370 nan 0.000 0.499 484 V N -0.853 119.107 119.914 0.075 0.000 2.878 484 V HA 0.013 4.133 4.120 0.000 0.000 0.250 484 V C 0.723 176.943 176.094 0.210 0.000 1.075 484 V CA 0.565 62.960 62.300 0.158 0.000 1.096 484 V CB -0.148 31.850 31.823 0.292 0.000 0.724 484 V HN 0.270 nan 8.190 nan 0.000 0.467 485 H N -0.983 118.143 119.070 0.093 0.000 3.069 485 H HA 0.133 4.689 4.556 0.000 0.000 0.294 485 H C -2.536 172.833 175.328 0.069 0.000 1.144 485 H CA -0.740 55.355 56.048 0.077 0.000 1.579 485 H CB 2.214 32.015 29.762 0.066 0.000 2.174 485 H HN -0.156 nan 8.280 nan 0.000 0.456 486 P HA -0.212 nan 4.420 nan 0.000 0.217 486 P C 1.305 178.755 177.300 0.250 0.000 1.158 486 P CA 1.447 64.641 63.100 0.158 0.000 0.887 486 P CB 0.486 32.231 31.700 0.076 0.000 0.792 487 E N -1.909 118.560 120.200 0.449 0.000 2.106 487 E HA -0.197 4.153 4.350 0.000 0.000 0.192 487 E C 2.081 178.800 176.600 0.199 0.000 0.984 487 E CA 0.502 57.048 56.400 0.244 0.000 0.806 487 E CB -0.386 29.405 29.700 0.151 0.000 0.750 487 E HN 0.097 nan 8.360 nan 0.000 0.458 488 Y N 0.872 121.140 120.300 -0.053 0.000 2.128 488 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 488 Y C 2.123 177.916 175.900 -0.179 0.000 1.154 488 Y CA 1.833 59.728 58.100 -0.341 0.000 1.149 488 Y CB -0.949 37.078 38.460 -0.721 0.000 0.976 488 Y HN 0.047 nan 8.280 nan 0.000 0.505 489 G N -0.802 108.014 108.800 0.027 0.000 2.404 489 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 489 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 489 G C 1.848 176.743 174.900 -0.008 0.000 1.174 489 G CA 1.552 46.634 45.100 -0.031 0.000 0.780 489 G HN 0.501 nan 8.290 nan 0.000 0.537 490 S N 1.001 116.725 115.700 0.039 0.000 2.383 490 S HA -0.156 4.314 4.470 0.000 0.000 0.229 490 S C 2.233 176.845 174.600 0.020 0.000 1.030 490 S CA 1.333 59.553 58.200 0.033 0.000 1.002 490 S CB -0.338 62.895 63.200 0.054 0.000 0.829 490 S HN 0.455 nan 8.310 nan 0.000 0.467 491 R N 0.992 121.514 120.500 0.036 0.000 2.070 491 R HA 0.107 4.447 4.340 0.000 0.000 0.233 491 R C 2.367 178.661 176.300 -0.009 0.000 1.137 491 R CA 1.707 57.824 56.100 0.028 0.000 0.945 491 R CB -0.695 29.648 30.300 0.072 0.000 0.845 491 R HN 0.378 nan 8.270 nan 0.000 0.430 492 I N 0.779 121.315 120.570 -0.055 0.000 2.264 492 I HA -0.302 3.868 4.170 0.000 0.000 0.248 492 I C 2.650 178.730 176.117 -0.061 0.000 1.111 492 I CA 1.195 62.430 61.300 -0.109 0.000 1.382 492 I CB -0.236 37.589 38.000 -0.292 0.000 1.060 492 I HN 0.147 nan 8.210 nan 0.000 0.418 493 Q N 1.196 120.968 119.800 -0.046 0.000 2.061 493 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 493 Q C 2.201 178.194 176.000 -0.011 0.000 0.984 493 Q CA 2.397 58.186 55.803 -0.023 0.000 0.846 493 Q CB -0.543 28.189 28.738 -0.011 0.000 0.902 493 Q HN 0.507 nan 8.270 nan 0.000 0.421 494 A N 0.212 123.024 122.820 -0.013 0.000 1.859 494 A HA -0.245 4.075 4.320 0.000 0.000 0.218 494 A C 2.087 179.651 177.584 -0.033 0.000 1.209 494 A CA 2.195 54.220 52.037 -0.019 0.000 0.639 494 A CB -1.226 17.762 19.000 -0.020 0.000 0.835 494 A HN 0.453 nan 8.150 nan 0.000 0.450 495 L N -0.509 120.693 121.223 -0.035 0.000 2.187 495 L HA -0.184 4.156 4.340 0.000 0.000 0.213 495 L C 2.462 179.353 176.870 0.035 0.000 1.100 495 L CA 1.111 55.908 54.840 -0.072 0.000 0.765 495 L CB -0.705 41.350 42.059 -0.008 0.000 0.904 495 L HN 0.361 nan 8.230 nan 0.000 0.437 496 L N -0.484 120.791 121.223 0.087 0.000 2.005 496 L HA -0.198 4.142 4.340 0.000 0.000 0.207 496 L C 2.383 179.311 176.870 0.095 0.000 1.072 496 L CA 1.338 56.254 54.840 0.127 0.000 0.744 496 L CB -0.642 41.435 42.059 0.030 0.000 0.895 496 L HN 0.380 nan 8.230 nan 0.000 0.433 497 D N -0.216 120.204 120.400 0.034 0.000 2.117 497 D HA -0.200 4.440 4.640 0.000 0.000 0.197 497 D C 2.084 178.391 176.300 0.013 0.000 0.987 497 D CA 0.953 54.965 54.000 0.021 0.000 0.829 497 D CB -0.133 40.669 40.800 0.003 0.000 0.961 497 D HN 0.198 nan 8.370 nan 0.000 0.460 498 K N 0.371 120.752 120.400 -0.033 0.000 2.009 498 K HA -0.165 4.155 4.320 0.000 0.000 0.210 498 K C 2.279 178.849 176.600 -0.051 0.000 1.049 498 K CA 0.957 57.191 56.287 -0.089 0.000 0.929 498 K CB -0.451 31.927 32.500 -0.203 0.000 0.714 498 K HN 0.173 nan 8.250 nan 0.000 0.440 499 Y N 1.370 121.663 120.300 -0.012 0.000 2.128 499 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 499 Y C 2.043 177.937 175.900 -0.010 0.000 1.154 499 Y CA 1.720 59.814 58.100 -0.011 0.000 1.149 499 Y CB -0.779 37.672 38.460 -0.015 0.000 0.976 499 Y HN 0.311 nan 8.280 nan 0.000 0.505 500 N N 0.134 118.931 118.700 0.161 0.000 2.364 500 N HA -0.104 4.637 4.740 0.000 0.000 0.183 500 N C 0.147 175.692 175.510 0.059 0.000 1.022 500 N CA 0.642 53.742 53.050 0.084 0.000 0.883 500 N CB -0.197 38.321 38.487 0.052 0.000 0.965 500 N HN 0.410 nan 8.380 nan 0.000 0.438 501 E N 0.000 120.230 120.200 0.050 0.000 2.725 501 E HA 0.000 4.350 4.350 0.000 0.000 0.291 501 E CA 0.000 56.415 56.400 0.025 0.000 0.976 501 E CB 0.000 29.716 29.700 0.027 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440