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 3nub_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIEFIDLKNQ QARIKDKIDA GIQRVLRHGQ YILGPEVTEL EDRLADFVGA DATA SEQUENCE KYCISCANGT DALQIVQMAL GVGPGDEVIT PGFTYVATAE TVALLGAKPV DATA SEQUENCE YVDIDPRTYN LDPQLLEAAI TPRTKAIIPV SLYGQCADFD AINAIASKYG DATA SEQUENCE IPVIEDAAQS FGASYKGKRS CNLSTVACTS FFPSKPLGCY GDGGAIFTND DATA SEQUENCE DELATAIRQI ARHGQDRRYH HIRVGVNSRL DTLQAAILLP KLEIFEEEIA DATA SEQUENCE LRQKVAAEYD LSLKQVGIGT PFIEVNNISV YAQYTVRMDN RESVQASLKA DATA SEQUENCE AGVPTAVHYP IPLNKQPAVA DEKAKLPVGD KAATQVMSLP MHPYLDTASI DATA SEQUENCE KIICAALT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 I N 3.411 124.029 120.570 0.079 0.000 2.312 2 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 2 I C 0.156 176.353 176.117 0.133 0.000 1.008 2 I CA -0.207 61.163 61.300 0.116 0.000 1.226 2 I CB 1.094 39.157 38.000 0.106 0.000 1.371 2 I HN 0.105 nan 8.210 nan 0.000 0.468 3 E N 6.001 126.299 120.200 0.164 0.000 2.277 3 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 3 E C -0.067 176.678 176.600 0.242 0.000 0.901 3 E CA -0.709 55.790 56.400 0.165 0.000 0.782 3 E CB 2.047 31.796 29.700 0.082 0.000 1.228 3 E HN 0.455 nan 8.360 nan 0.000 0.424 4 F N 1.645 121.663 119.950 0.114 0.000 2.146 4 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 4 F C 1.014 176.918 175.800 0.174 0.000 1.096 4 F CA 0.785 58.878 58.000 0.154 0.000 1.275 4 F CB 0.295 39.367 39.000 0.121 0.000 1.008 4 F HN 0.552 nan 8.300 nan 0.000 0.480 5 I N -0.898 119.793 120.570 0.201 0.000 2.389 5 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 5 I C -0.757 175.288 176.117 -0.120 0.000 0.999 5 I CA -1.054 60.280 61.300 0.056 0.000 1.129 5 I CB 1.002 39.089 38.000 0.144 0.000 1.288 5 I HN -0.109 nan 8.210 nan 0.000 0.444 6 D N 5.252 125.427 120.400 -0.375 0.000 2.487 6 D HA 0.015 4.655 4.640 -0.000 0.000 0.243 6 D C 0.061 176.273 176.300 -0.146 0.000 1.154 6 D CA 0.588 54.331 54.000 -0.427 0.000 0.876 6 D CB 0.979 41.537 40.800 -0.404 0.000 1.161 6 D HN 0.821 nan 8.370 nan 0.000 0.478 7 L N 2.960 124.109 121.223 -0.123 0.000 3.135 7 L HA 0.239 4.579 4.340 -0.000 0.000 0.279 7 L C 1.210 178.029 176.870 -0.085 0.000 1.200 7 L CA -0.059 54.732 54.840 -0.082 0.000 1.016 7 L CB -0.028 41.990 42.059 -0.067 0.000 1.391 7 L HN 0.576 nan 8.230 nan 0.000 0.588 8 K N -3.042 117.302 120.400 -0.094 0.000 2.548 8 K HA 0.215 4.535 4.320 -0.000 0.000 0.209 8 K C 0.836 177.357 176.600 -0.132 0.000 1.420 8 K CA -0.285 55.946 56.287 -0.093 0.000 0.985 8 K CB -0.012 32.445 32.500 -0.071 0.000 1.249 8 K HN -0.005 nan 8.250 nan 0.000 0.557 9 N N 1.854 120.442 118.700 -0.186 0.000 2.106 9 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 9 N C 1.796 176.984 175.510 -0.538 0.000 1.029 9 N CA 1.498 54.329 53.050 -0.365 0.000 0.848 9 N CB -0.005 38.225 38.487 -0.429 0.000 1.007 9 N HN 0.378 nan 8.380 nan 0.000 0.423 10 Q N 1.173 120.717 119.800 -0.428 0.000 2.079 10 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 10 Q C 2.068 178.007 176.000 -0.102 0.000 0.974 10 Q CA 1.141 56.792 55.803 -0.252 0.000 0.840 10 Q CB 0.042 28.805 28.738 0.042 0.000 0.898 10 Q HN 0.358 nan 8.270 nan 0.000 0.430 11 Q N -0.358 119.411 119.800 -0.052 0.000 2.096 11 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 11 Q C 1.907 177.890 176.000 -0.028 0.000 0.982 11 Q CA 1.452 57.258 55.803 0.005 0.000 0.850 11 Q CB -0.179 28.566 28.738 0.012 0.000 0.901 11 Q HN 0.477 nan 8.270 nan 0.000 0.422 12 A N 0.971 123.747 122.820 -0.072 0.000 1.908 12 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 12 A C 2.047 179.599 177.584 -0.054 0.000 1.181 12 A CA 1.769 53.767 52.037 -0.065 0.000 0.627 12 A CB -0.659 18.290 19.000 -0.086 0.000 0.818 12 A HN 0.423 nan 8.150 nan 0.000 0.445 13 R N 0.129 120.583 120.500 -0.077 0.000 2.081 13 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 13 R C 1.571 177.866 176.300 -0.010 0.000 1.131 13 R CA 2.033 58.107 56.100 -0.043 0.000 0.960 13 R CB -0.309 29.960 30.300 -0.051 0.000 0.856 13 R HN 0.712 nan 8.270 nan 0.000 0.436 14 I N -3.008 117.560 120.570 -0.004 0.000 4.050 14 I HA 0.319 4.489 4.170 -0.000 0.000 0.327 14 I C 1.138 177.260 176.117 0.010 0.000 1.473 14 I CA -0.413 60.891 61.300 0.006 0.000 1.124 14 I CB 0.588 38.593 38.000 0.008 0.000 1.129 14 I HN -0.104 nan 8.210 nan 0.000 0.428 15 K N 2.406 122.813 120.400 0.013 0.000 2.020 15 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 15 K C 1.402 178.012 176.600 0.016 0.000 1.050 15 K CA 2.499 58.801 56.287 0.024 0.000 0.929 15 K CB -0.262 32.245 32.500 0.012 0.000 0.714 15 K HN 0.337 nan 8.250 nan 0.000 0.443 16 D N 0.164 120.567 120.400 0.006 0.000 2.133 16 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 16 D C 1.728 178.030 176.300 0.002 0.000 0.997 16 D CA 1.351 55.353 54.000 0.004 0.000 0.840 16 D CB -0.027 40.774 40.800 0.002 0.000 0.947 16 D HN 0.330 nan 8.370 nan 0.000 0.452 17 K N -0.109 120.291 120.400 0.000 0.000 2.057 17 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 17 K C 2.294 178.886 176.600 -0.013 0.000 1.050 17 K CA 0.557 56.840 56.287 -0.006 0.000 0.935 17 K CB -0.018 32.478 32.500 -0.007 0.000 0.715 17 K HN 0.179 nan 8.250 nan 0.000 0.439 18 I N 1.471 122.035 120.570 -0.011 0.000 2.179 18 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 18 I C 1.823 177.943 176.117 0.004 0.000 1.088 18 I CA 1.193 62.484 61.300 -0.015 0.000 1.357 18 I CB -0.302 37.704 38.000 0.010 0.000 1.051 18 I HN 0.119 nan 8.210 nan 0.000 0.409 19 D N 1.194 121.604 120.400 0.016 0.000 2.092 19 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 19 D C 2.276 178.576 176.300 0.000 0.000 0.994 19 D CA 1.804 55.811 54.000 0.013 0.000 0.828 19 D CB -0.300 40.506 40.800 0.011 0.000 0.963 19 D HN 0.357 nan 8.370 nan 0.000 0.450 20 A N 0.729 123.547 122.820 -0.004 0.000 1.908 20 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 20 A C 2.387 179.962 177.584 -0.015 0.000 1.181 20 A CA 2.405 54.437 52.037 -0.008 0.000 0.627 20 A CB -1.128 17.868 19.000 -0.006 0.000 0.818 20 A HN 0.329 nan 8.150 nan 0.000 0.445 21 G N -0.161 108.628 108.800 -0.018 0.000 2.404 21 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 21 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 21 G C 1.538 176.419 174.900 -0.032 0.000 1.174 21 G CA 1.027 46.112 45.100 -0.025 0.000 0.780 21 G HN 0.473 nan 8.290 nan 0.000 0.537 22 I N 0.393 120.950 120.570 -0.021 0.000 2.151 22 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 22 I C 3.003 179.102 176.117 -0.029 0.000 1.080 22 I CA 1.123 62.416 61.300 -0.011 0.000 1.339 22 I CB -0.153 37.855 38.000 0.014 0.000 1.039 22 I HN 0.130 nan 8.210 nan 0.000 0.409 23 Q N 0.415 120.198 119.800 -0.029 0.000 2.170 23 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 23 Q C 2.279 178.231 176.000 -0.080 0.000 0.976 23 Q CA 1.371 57.152 55.803 -0.038 0.000 0.858 23 Q CB -0.369 28.356 28.738 -0.022 0.000 0.907 23 Q HN 0.510 nan 8.270 nan 0.000 0.433 24 R N -0.267 120.178 120.500 -0.091 0.000 2.081 24 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 24 R C 2.377 178.436 176.300 -0.402 0.000 1.131 24 R CA 1.260 57.281 56.100 -0.132 0.000 0.960 24 R CB -0.280 29.994 30.300 -0.043 0.000 0.856 24 R HN 0.081 nan 8.270 nan 0.000 0.436 25 V N 1.692 121.354 119.914 -0.421 0.000 2.261 25 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 25 V C 2.352 178.112 176.094 -0.555 0.000 1.047 25 V CA 1.686 63.560 62.300 -0.711 0.000 1.015 25 V CB -0.479 31.216 31.823 -0.213 0.000 0.642 25 V HN 0.317 nan 8.190 nan 0.000 0.446 26 L N -0.351 120.769 121.223 -0.171 0.000 2.187 26 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 26 L C 2.670 179.489 176.870 -0.083 0.000 1.100 26 L CA 1.736 56.579 54.840 0.004 0.000 0.765 26 L CB -0.587 41.503 42.059 0.052 0.000 0.904 26 L HN 0.312 nan 8.230 nan 0.000 0.437 27 R N 0.177 120.573 120.500 -0.172 0.000 2.062 27 R HA -0.141 4.199 4.340 -0.000 0.000 0.226 27 R C 2.490 178.729 176.300 -0.102 0.000 1.125 27 R CA 1.573 57.608 56.100 -0.107 0.000 0.966 27 R CB -0.267 29.991 30.300 -0.071 0.000 0.861 27 R HN 0.566 nan 8.270 nan 0.000 0.433 28 H N -1.877 117.129 119.070 -0.106 0.000 2.529 28 H HA 0.283 4.839 4.556 -0.000 0.000 0.277 28 H C 1.163 176.359 175.328 -0.219 0.000 0.999 28 H CA 0.614 56.582 56.048 -0.132 0.000 1.256 28 H CB -0.397 29.297 29.762 -0.113 0.000 1.402 28 H HN 0.368 nan 8.280 nan 0.000 0.566 29 G N 0.292 108.918 108.800 -0.291 0.000 2.168 29 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 29 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 29 G C 0.088 174.642 174.900 -0.576 0.000 0.997 29 G CA 0.427 45.161 45.100 -0.610 0.000 0.708 29 G HN 0.626 nan 8.290 nan 0.000 0.520 30 Q N -0.184 119.532 119.800 -0.141 0.000 2.835 30 Q HA 0.415 4.755 4.340 -0.000 0.000 0.235 30 Q C 0.675 176.617 176.000 -0.096 0.000 1.313 30 Q CA -0.607 55.136 55.803 -0.101 0.000 1.053 30 Q CB 0.008 28.658 28.738 -0.147 0.000 1.443 30 Q HN 0.616 nan 8.270 nan 0.000 0.576 31 Y N 0.001 120.362 120.300 0.101 0.000 2.509 31 Y HA -0.041 4.509 4.550 -0.000 0.000 0.293 31 Y C 0.715 176.644 175.900 0.048 0.000 1.133 31 Y CA 0.359 58.498 58.100 0.064 0.000 1.283 31 Y CB 0.540 39.022 38.460 0.037 0.000 1.001 31 Y HN 0.370 nan 8.280 nan 0.000 0.555 32 I N 0.991 121.651 120.570 0.150 0.000 2.382 32 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 32 I C 0.132 176.275 176.117 0.043 0.000 1.002 32 I CA -1.002 60.354 61.300 0.093 0.000 1.135 32 I CB 1.165 39.217 38.000 0.087 0.000 1.288 32 I HN 0.155 nan 8.210 nan 0.000 0.448 33 L N 5.079 126.320 121.223 0.030 0.000 3.739 33 L HA -0.246 4.094 4.340 -0.000 0.000 0.442 33 L C 1.029 177.885 176.870 -0.023 0.000 1.241 33 L CA 0.320 55.161 54.840 0.002 0.000 0.819 33 L CB -1.565 40.492 42.059 -0.004 0.000 1.679 33 L HN 0.871 nan 8.230 nan 0.000 0.889 34 G N -0.084 108.704 108.800 -0.019 0.000 2.588 34 G HA2 0.373 4.333 3.960 -0.000 0.000 0.278 34 G HA3 0.373 4.333 3.960 -0.000 0.000 0.278 34 G C -1.321 173.524 174.900 -0.091 0.000 1.307 34 G CA -0.371 44.679 45.100 -0.084 0.000 1.016 34 G HN 0.154 nan 8.290 nan 0.000 0.503 35 P HA -0.078 nan 4.420 nan 0.000 0.216 35 P C 1.426 178.697 177.300 -0.047 0.000 1.153 35 P CA 1.272 64.307 63.100 -0.108 0.000 0.858 35 P CB 0.208 31.819 31.700 -0.147 0.000 0.789 36 E N -0.808 119.381 120.200 -0.018 0.000 2.153 36 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 36 E C 1.977 178.563 176.600 -0.022 0.000 0.988 36 E CA 0.797 57.193 56.400 -0.007 0.000 0.811 36 E CB -1.161 28.549 29.700 0.015 0.000 0.746 36 E HN 0.030 nan 8.360 nan 0.000 0.466 37 V N 0.688 120.591 119.914 -0.019 0.000 2.255 37 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 37 V C 2.171 178.253 176.094 -0.020 0.000 1.051 37 V CA 2.324 64.612 62.300 -0.021 0.000 1.018 37 V CB -0.922 30.893 31.823 -0.012 0.000 0.641 37 V HN 0.348 nan 8.190 nan 0.000 0.445 38 T N -0.788 113.755 114.554 -0.019 0.000 2.746 38 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 38 T C 1.892 176.590 174.700 -0.003 0.000 1.039 38 T CA 1.771 63.865 62.100 -0.010 0.000 1.142 38 T CB -0.258 68.602 68.868 -0.014 0.000 0.866 38 T HN 0.586 nan 8.240 nan 0.000 0.444 39 E N 0.344 120.538 120.200 -0.009 0.000 2.077 39 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 39 E C 2.205 178.805 176.600 0.001 0.000 0.989 39 E CA 0.935 57.334 56.400 -0.002 0.000 0.800 39 E CB -0.171 29.525 29.700 -0.007 0.000 0.746 39 E HN 0.285 nan 8.360 nan 0.000 0.452 40 L N 1.547 122.757 121.223 -0.021 0.000 2.017 40 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 40 L C 1.971 178.843 176.870 0.003 0.000 1.073 40 L CA 1.905 56.722 54.840 -0.039 0.000 0.745 40 L CB -0.285 41.716 42.059 -0.098 0.000 0.894 40 L HN 0.103 nan 8.230 nan 0.000 0.432 41 E N -0.608 119.598 120.200 0.010 0.000 2.051 41 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 41 E C 1.845 178.497 176.600 0.087 0.000 0.991 41 E CA 1.347 57.767 56.400 0.033 0.000 0.799 41 E CB -0.174 29.531 29.700 0.009 0.000 0.748 41 E HN 0.549 nan 8.360 nan 0.000 0.449 42 D N 0.367 120.809 120.400 0.070 0.000 2.104 42 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 42 D C 1.991 178.365 176.300 0.123 0.000 0.994 42 D CA 1.116 55.166 54.000 0.083 0.000 0.830 42 D CB -0.183 40.649 40.800 0.054 0.000 0.959 42 D HN 0.103 nan 8.370 nan 0.000 0.452 43 R N 0.033 120.603 120.500 0.116 0.000 2.092 43 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 43 R C 2.608 179.067 176.300 0.264 0.000 1.119 43 R CA 0.499 56.695 56.100 0.159 0.000 0.970 43 R CB -0.306 30.061 30.300 0.111 0.000 0.864 43 R HN 0.226 nan 8.270 nan 0.000 0.440 44 L N 0.149 121.535 121.223 0.271 0.000 2.017 44 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 44 L C 2.720 179.961 176.870 0.618 0.000 1.073 44 L CA 1.310 56.435 54.840 0.475 0.000 0.745 44 L CB -0.627 41.687 42.059 0.425 0.000 0.894 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 A N -0.112 122.998 122.820 0.483 0.000 1.902 45 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 45 A C 1.908 179.655 177.584 0.272 0.000 1.181 45 A CA 2.078 54.364 52.037 0.415 0.000 0.623 45 A CB -0.597 18.559 19.000 0.261 0.000 0.818 45 A HN 0.355 nan 8.150 nan 0.000 0.443 46 D N -1.217 119.319 120.400 0.228 0.000 2.149 46 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 46 D C 1.554 177.963 176.300 0.183 0.000 0.990 46 D CA 1.176 55.275 54.000 0.165 0.000 0.839 46 D CB -0.401 40.486 40.800 0.145 0.000 0.948 46 D HN 0.510 nan 8.370 nan 0.000 0.460 47 F N 0.825 120.857 119.950 0.137 0.000 2.146 47 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 47 F C 2.050 177.847 175.800 -0.005 0.000 1.096 47 F CA 1.129 59.190 58.000 0.102 0.000 1.275 47 F CB 0.179 39.316 39.000 0.229 0.000 1.008 47 F HN -0.062 nan 8.300 nan 0.000 0.480 48 V N -2.501 117.513 119.914 0.165 0.000 3.650 48 V HA 0.472 4.592 4.120 -0.000 0.000 0.271 48 V C 1.494 177.559 176.094 -0.049 0.000 1.281 48 V CA 0.635 62.909 62.300 -0.043 0.000 1.120 48 V CB -0.379 31.338 31.823 -0.177 0.000 0.856 48 V HN 0.570 nan 8.190 nan 0.000 0.443 49 G N 0.150 108.957 108.800 0.011 0.000 2.143 49 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.249 49 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.249 49 G C 0.316 175.230 174.900 0.023 0.000 0.981 49 G CA 0.327 45.427 45.100 -0.000 0.000 0.665 49 G HN 1.604 nan 8.290 nan 0.000 0.528 50 A N -0.447 122.419 122.820 0.077 0.000 2.302 50 A HA 0.787 5.107 4.320 -0.000 0.000 0.285 50 A C 1.220 178.839 177.584 0.058 0.000 1.105 50 A CA 0.765 52.866 52.037 0.107 0.000 0.816 50 A CB 0.756 19.901 19.000 0.242 0.000 1.067 50 A HN 0.362 nan 8.150 nan 0.000 0.489 51 K N -0.396 119.982 120.400 -0.036 0.000 2.155 51 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 51 K C -0.889 175.421 176.600 -0.484 0.000 1.052 51 K CA 1.167 57.272 56.287 -0.303 0.000 0.948 51 K CB -0.087 32.152 32.500 -0.436 0.000 0.728 51 K HN 0.679 nan 8.250 nan 0.000 0.448 52 Y N -1.015 119.352 120.300 0.112 0.000 2.442 52 Y HA 0.315 4.865 4.550 -0.000 0.000 0.344 52 Y C -0.779 175.158 175.900 0.062 0.000 0.976 52 Y CA -1.301 56.842 58.100 0.071 0.000 1.040 52 Y CB 1.629 40.109 38.460 0.033 0.000 1.228 52 Y HN -0.094 nan 8.280 nan 0.000 0.451 53 C N 5.383 124.761 119.300 0.130 0.000 2.369 53 C HA 0.829 5.289 4.460 -0.000 0.000 0.322 53 C C -0.919 173.983 174.990 -0.146 0.000 1.258 53 C CA -0.767 58.145 59.018 -0.177 0.000 1.487 53 C CB -1.034 26.616 27.740 -0.151 0.000 2.165 53 C HN 0.717 nan 8.230 nan 0.000 0.483 54 I N 6.218 126.639 120.570 -0.247 0.000 2.437 54 I HA 0.300 4.470 4.170 -0.000 0.000 0.279 54 I C 0.766 176.776 176.117 -0.178 0.000 1.028 54 I CA 0.273 61.482 61.300 -0.152 0.000 1.142 54 I CB 1.485 39.415 38.000 -0.117 0.000 1.266 54 I HN 0.772 nan 8.210 nan 0.000 0.461 55 S N 4.853 120.483 115.700 -0.115 0.000 2.589 55 S HA 0.661 5.131 4.470 -0.000 0.000 0.265 55 S C 0.244 174.809 174.600 -0.058 0.000 1.342 55 S CA -0.408 57.752 58.200 -0.066 0.000 1.005 55 S CB 1.173 64.374 63.200 0.001 0.000 0.909 55 S HN 0.895 nan 8.310 nan 0.000 0.555 56 C N -1.537 117.743 119.300 -0.034 0.000 3.266 56 C HA 0.867 5.327 4.460 -0.000 0.000 0.369 56 C C 1.520 176.507 174.990 -0.005 0.000 1.580 56 C CA -0.331 58.667 59.018 -0.034 0.000 1.165 56 C CB 0.814 28.519 27.740 -0.059 0.000 1.835 56 C HN 1.090 nan 8.230 nan 0.000 0.433 57 A N 0.920 123.735 122.820 -0.007 0.000 1.968 57 A HA 0.369 4.689 4.320 -0.000 0.000 0.217 57 A C 0.571 178.173 177.584 0.030 0.000 1.169 57 A CA 1.931 53.978 52.037 0.016 0.000 0.638 57 A CB -0.917 18.089 19.000 0.010 0.000 0.812 57 A HN 1.606 nan 8.150 nan 0.000 0.446 58 N N -5.688 113.015 118.700 0.005 0.000 3.501 58 N HA 0.347 5.087 4.740 -0.000 0.000 0.235 58 N C 0.495 175.984 175.510 -0.034 0.000 1.442 58 N CA -0.033 53.022 53.050 0.009 0.000 0.872 58 N CB 0.142 38.661 38.487 0.054 0.000 1.414 58 N HN -0.023 nan 8.380 nan 0.000 0.485 59 G N -1.174 107.602 108.800 -0.040 0.000 2.484 59 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 59 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 59 G C 0.647 175.540 174.900 -0.011 0.000 1.130 59 G CA 1.420 46.489 45.100 -0.052 0.000 0.784 59 G HN 0.604 nan 8.290 nan 0.000 0.543 60 T N 0.969 115.530 114.554 0.012 0.000 2.732 60 T HA -0.042 4.308 4.350 -0.000 0.000 0.261 60 T C 1.963 176.662 174.700 -0.000 0.000 1.040 60 T CA 1.296 63.408 62.100 0.020 0.000 1.145 60 T CB -0.279 68.612 68.868 0.038 0.000 0.866 60 T HN 0.136 nan 8.240 nan 0.000 0.427 61 D N 1.505 121.902 120.400 -0.005 0.000 2.133 61 D HA -0.098 4.542 4.640 -0.000 0.000 0.192 61 D C 2.280 178.564 176.300 -0.027 0.000 1.001 61 D CA 1.397 55.387 54.000 -0.017 0.000 0.844 61 D CB -0.496 40.293 40.800 -0.019 0.000 0.944 61 D HN 0.384 nan 8.370 nan 0.000 0.447 62 A N 0.218 123.018 122.820 -0.034 0.000 1.865 62 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 62 A C 2.349 179.920 177.584 -0.021 0.000 1.191 62 A CA 1.322 53.335 52.037 -0.040 0.000 0.623 62 A CB -0.952 18.014 19.000 -0.057 0.000 0.826 62 A HN 0.254 nan 8.150 nan 0.000 0.444 63 L N -0.845 120.372 121.223 -0.010 0.000 2.042 63 L HA -0.267 4.072 4.340 -0.000 0.000 0.210 63 L C 2.928 179.793 176.870 -0.008 0.000 1.076 63 L CA 1.937 56.777 54.840 -0.001 0.000 0.749 63 L CB -0.533 41.529 42.059 0.005 0.000 0.893 63 L HN 0.616 nan 8.230 nan 0.000 0.432 64 Q N 0.527 120.319 119.800 -0.014 0.000 2.030 64 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 64 Q C 2.363 178.351 176.000 -0.020 0.000 0.986 64 Q CA 1.945 57.737 55.803 -0.018 0.000 0.843 64 Q CB -0.127 28.600 28.738 -0.019 0.000 0.904 64 Q HN 0.508 nan 8.270 nan 0.000 0.420 65 I N 0.022 120.577 120.570 -0.025 0.000 2.179 65 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 65 I C 2.335 178.437 176.117 -0.024 0.000 1.088 65 I CA 0.836 62.118 61.300 -0.030 0.000 1.357 65 I CB -0.193 37.782 38.000 -0.041 0.000 1.051 65 I HN 0.106 nan 8.210 nan 0.000 0.409 66 V N 0.364 120.267 119.914 -0.018 0.000 2.332 66 V HA -0.334 3.785 4.120 -0.000 0.000 0.248 66 V C 2.406 178.496 176.094 -0.007 0.000 1.055 66 V CA 1.931 64.226 62.300 -0.009 0.000 1.038 66 V CB -0.712 31.113 31.823 0.003 0.000 0.651 66 V HN 0.490 nan 8.190 nan 0.000 0.450 67 Q N -1.050 118.746 119.800 -0.007 0.000 2.124 67 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 67 Q C 2.277 178.271 176.000 -0.011 0.000 0.977 67 Q CA 1.645 57.443 55.803 -0.008 0.000 0.850 67 Q CB -0.242 28.489 28.738 -0.012 0.000 0.901 67 Q HN 0.584 nan 8.270 nan 0.000 0.429 68 M N 0.020 119.612 119.600 -0.014 0.000 2.108 68 M HA -0.181 4.298 4.480 -0.000 0.000 0.261 68 M C 2.316 178.609 176.300 -0.012 0.000 1.066 68 M CA 1.548 56.839 55.300 -0.014 0.000 1.107 68 M CB -0.299 32.291 32.600 -0.017 0.000 1.356 68 M HN 0.235 nan 8.290 nan 0.000 0.406 69 A N 0.016 122.828 122.820 -0.014 0.000 2.015 69 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 69 A C 1.974 179.553 177.584 -0.008 0.000 1.163 69 A CA 1.178 53.207 52.037 -0.014 0.000 0.646 69 A CB -0.752 18.235 19.000 -0.021 0.000 0.806 69 A HN 0.484 nan 8.150 nan 0.000 0.448 70 L N -1.281 119.939 121.223 -0.005 0.000 2.599 70 L HA 0.183 4.523 4.340 -0.000 0.000 0.230 70 L C 1.572 178.440 176.870 -0.002 0.000 1.141 70 L CA 0.539 55.378 54.840 -0.001 0.000 0.877 70 L CB -0.127 41.934 42.059 0.003 0.000 1.009 70 L HN 0.564 nan 8.230 nan 0.000 0.447 71 G N 0.229 109.026 108.800 -0.005 0.000 2.137 71 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.237 71 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.237 71 G C 0.190 175.085 174.900 -0.009 0.000 1.002 71 G CA -0.042 45.055 45.100 -0.006 0.000 0.702 71 G HN 0.074 nan 8.290 nan 0.000 0.515 72 V N 0.338 120.246 119.914 -0.011 0.000 2.540 72 V HA 0.552 4.672 4.120 -0.000 0.000 0.297 72 V C 1.198 177.282 176.094 -0.018 0.000 1.024 72 V CA 1.377 63.667 62.300 -0.016 0.000 1.105 72 V CB 0.921 32.733 31.823 -0.018 0.000 0.938 72 V HN 1.255 nan 8.190 nan 0.000 0.482 73 G N 5.857 114.645 108.800 -0.020 0.000 2.561 73 G HA2 0.569 4.529 3.960 -0.000 0.000 0.310 73 G HA3 0.569 4.529 3.960 -0.000 0.000 0.310 73 G C -3.406 171.480 174.900 -0.023 0.000 1.292 73 G CA -1.002 44.086 45.100 -0.020 0.000 0.811 73 G HN 0.462 nan 8.290 nan 0.000 0.482 74 P HA 0.353 nan 4.420 nan 0.000 0.268 74 P C 0.902 178.188 177.300 -0.022 0.000 1.204 74 P CA 1.670 64.757 63.100 -0.023 0.000 0.768 74 P CB 1.119 32.808 31.700 -0.019 0.000 0.842 75 G N 1.518 110.303 108.800 -0.026 0.000 2.217 75 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.246 75 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.246 75 G C -0.081 174.801 174.900 -0.031 0.000 0.990 75 G CA -0.241 44.843 45.100 -0.026 0.000 0.627 75 G HN 0.517 nan 8.290 nan 0.000 0.522 76 D N 1.082 121.462 120.400 -0.033 0.000 2.253 76 D HA 0.559 5.199 4.640 -0.000 0.000 0.249 76 D C 0.363 176.632 176.300 -0.051 0.000 1.049 76 D CA -0.001 53.977 54.000 -0.037 0.000 0.929 76 D CB 1.146 41.927 40.800 -0.032 0.000 1.176 76 D HN 0.498 nan 8.370 nan 0.000 0.437 77 E N 0.045 120.211 120.200 -0.057 0.000 2.195 77 E HA 0.526 4.876 4.350 -0.000 0.000 0.271 77 E C -0.968 175.588 176.600 -0.074 0.000 0.923 77 E CA -0.887 55.467 56.400 -0.077 0.000 0.790 77 E CB 2.307 31.957 29.700 -0.083 0.000 1.155 77 E HN 0.022 nan 8.360 nan 0.000 0.402 78 V N 4.089 123.947 119.914 -0.093 0.000 2.483 78 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 78 V C -0.253 175.780 176.094 -0.102 0.000 1.027 78 V CA -0.652 61.601 62.300 -0.078 0.000 0.855 78 V CB 1.417 33.202 31.823 -0.064 0.000 0.995 78 V HN 0.626 nan 8.190 nan 0.000 0.424 79 I N 5.030 125.556 120.570 -0.073 0.000 2.441 79 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 79 I C 0.564 176.660 176.117 -0.035 0.000 1.049 79 I CA 0.388 61.647 61.300 -0.068 0.000 1.381 79 I CB 1.571 39.542 38.000 -0.047 0.000 1.409 79 I HN 0.827 nan 8.210 nan 0.000 0.523 80 T N 4.148 118.692 114.554 -0.017 0.000 2.896 80 T HA 0.572 4.922 4.350 -0.000 0.000 0.297 80 T C -2.896 171.891 174.700 0.145 0.000 1.108 80 T CA -2.263 59.871 62.100 0.057 0.000 1.004 80 T CB 2.142 71.054 68.868 0.073 0.000 1.159 80 T HN 0.110 nan 8.240 nan 0.000 0.499 81 P HA 0.249 nan 4.420 nan 0.000 0.269 81 P C 1.105 178.508 177.300 0.172 0.000 1.215 81 P CA -0.094 63.085 63.100 0.132 0.000 0.780 81 P CB 0.183 31.938 31.700 0.091 0.000 0.898 82 G N 0.607 109.466 108.800 0.099 0.000 2.464 82 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 82 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 82 G C -0.104 174.745 174.900 -0.085 0.000 1.138 82 G CA 0.298 45.296 45.100 -0.170 0.000 0.793 82 G HN 0.482 nan 8.290 nan 0.000 0.539 83 F N 1.906 121.802 119.950 -0.090 0.000 2.307 83 F HA 0.627 5.154 4.527 -0.000 0.000 0.369 83 F C 0.014 175.794 175.800 -0.032 0.000 1.076 83 F CA -0.592 57.382 58.000 -0.042 0.000 1.149 83 F CB 1.213 40.243 39.000 0.050 0.000 1.410 83 F HN -0.018 nan 8.300 nan 0.000 0.481 84 T N 3.258 117.492 114.554 -0.532 0.000 2.653 84 T HA 0.216 4.566 4.350 -0.000 0.000 0.306 84 T C -1.778 172.326 174.700 -0.993 0.000 1.426 84 T CA -0.456 61.303 62.100 -0.569 0.000 1.008 84 T CB 0.211 68.950 68.868 -0.215 0.000 1.692 84 T HN 0.210 nan 8.240 nan 0.000 0.483 85 Y N 1.305 121.062 120.300 -0.905 0.000 2.397 85 Y HA 0.399 4.949 4.550 -0.000 0.000 0.335 85 Y C 1.544 177.190 175.900 -0.423 0.000 1.213 85 Y CA 0.318 57.940 58.100 -0.796 0.000 1.391 85 Y CB 0.817 39.101 38.460 -0.293 0.000 1.293 85 Y HN 0.366 nan 8.280 nan 0.000 0.557 86 V N 5.536 124.792 119.914 -1.098 0.000 2.453 86 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 86 V C 1.965 177.754 176.094 -0.508 0.000 1.068 86 V CA 2.482 64.351 62.300 -0.718 0.000 1.070 86 V CB -1.128 30.311 31.823 -0.640 0.000 0.664 86 V HN 1.015 nan 8.190 nan 0.000 0.461 87 A N -0.686 121.796 122.820 -0.563 0.000 1.948 87 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 87 A C 2.318 179.853 177.584 -0.083 0.000 1.177 87 A CA 2.647 54.586 52.037 -0.165 0.000 0.636 87 A CB -1.135 17.920 19.000 0.091 0.000 0.815 87 A HN 0.594 nan 8.150 nan 0.000 0.449 88 T N 0.026 114.535 114.554 -0.074 0.000 2.699 88 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 88 T C 2.008 176.692 174.700 -0.026 0.000 1.036 88 T CA 1.893 63.976 62.100 -0.030 0.000 1.147 88 T CB -0.296 68.560 68.868 -0.021 0.000 0.862 88 T HN 0.639 nan 8.240 nan 0.000 0.446 89 A N 0.724 123.524 122.820 -0.033 0.000 2.085 89 A HA 0.198 4.518 4.320 -0.000 0.000 0.208 89 A C 2.116 179.676 177.584 -0.040 0.000 1.191 89 A CA 0.846 52.878 52.037 -0.008 0.000 0.799 89 A CB -0.290 18.776 19.000 0.110 0.000 0.877 89 A HN 0.553 nan 8.150 nan 0.000 0.473 90 E N 0.880 121.039 120.200 -0.067 0.000 2.204 90 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 90 E C 1.804 178.373 176.600 -0.052 0.000 0.990 90 E CA 1.931 58.289 56.400 -0.070 0.000 0.821 90 E CB -0.220 29.415 29.700 -0.108 0.000 0.750 90 E HN 0.653 nan 8.360 nan 0.000 0.477 91 T N -1.704 112.823 114.554 -0.046 0.000 2.896 91 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 91 T C 2.026 176.705 174.700 -0.035 0.000 1.050 91 T CA 0.957 63.036 62.100 -0.034 0.000 1.140 91 T CB -0.453 68.400 68.868 -0.025 0.000 0.877 91 T HN 0.034 nan 8.240 nan 0.000 0.457 92 V N 2.654 122.543 119.914 -0.041 0.000 2.233 92 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 92 V C 3.281 179.346 176.094 -0.048 0.000 1.050 92 V CA 1.938 64.208 62.300 -0.049 0.000 1.010 92 V CB -1.532 30.249 31.823 -0.070 0.000 0.637 92 V HN 0.667 nan 8.190 nan 0.000 0.444 93 A N -0.229 122.561 122.820 -0.049 0.000 1.930 93 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 93 A C 2.163 179.726 177.584 -0.034 0.000 1.175 93 A CA 1.951 53.962 52.037 -0.043 0.000 0.627 93 A CB -0.587 18.389 19.000 -0.040 0.000 0.815 93 A HN 0.492 nan 8.150 nan 0.000 0.443 94 L N -0.347 120.856 121.223 -0.032 0.000 2.079 94 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 94 L C 1.841 178.697 176.870 -0.023 0.000 1.081 94 L CA 1.756 56.580 54.840 -0.026 0.000 0.752 94 L CB -0.343 41.702 42.059 -0.025 0.000 0.896 94 L HN 0.372 nan 8.230 nan 0.000 0.433 95 L N -0.555 120.653 121.223 -0.026 0.000 2.599 95 L HA 0.258 4.598 4.340 -0.000 0.000 0.230 95 L C 1.567 178.422 176.870 -0.024 0.000 1.141 95 L CA 0.529 55.355 54.840 -0.023 0.000 0.877 95 L CB -0.643 41.402 42.059 -0.023 0.000 1.009 95 L HN 0.562 nan 8.230 nan 0.000 0.447 96 G N -0.285 108.498 108.800 -0.027 0.000 2.175 96 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 96 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 96 G C 0.345 175.225 174.900 -0.034 0.000 0.982 96 G CA 0.012 45.095 45.100 -0.027 0.000 0.641 96 G HN 0.493 nan 8.290 nan 0.000 0.527 97 A N -0.351 122.445 122.820 -0.040 0.000 2.242 97 A HA 0.802 5.122 4.320 -0.000 0.000 0.304 97 A C 0.388 177.933 177.584 -0.066 0.000 1.100 97 A CA 0.414 52.421 52.037 -0.049 0.000 0.860 97 A CB 0.739 19.709 19.000 -0.049 0.000 1.168 97 A HN 0.803 nan 8.150 nan 0.000 0.503 98 K N 1.234 121.585 120.400 -0.082 0.000 2.265 98 K HA 0.434 4.754 4.320 -0.000 0.000 0.267 98 K C -2.728 173.771 176.600 -0.169 0.000 0.994 98 K CA -2.024 54.196 56.287 -0.112 0.000 0.860 98 K CB 1.190 33.630 32.500 -0.100 0.000 1.099 98 K HN 0.371 nan 8.250 nan 0.000 0.448 99 P HA 0.025 nan 4.420 nan 0.000 0.276 99 P C -0.814 176.135 177.300 -0.585 0.000 1.253 99 P CA -0.343 62.522 63.100 -0.392 0.000 0.766 99 P CB 1.074 32.508 31.700 -0.444 0.000 0.845 100 V N 6.126 125.777 119.914 -0.437 0.000 2.347 100 V HA 0.201 4.321 4.120 -0.000 0.000 0.280 100 V C -0.159 175.756 176.094 -0.299 0.000 1.021 100 V CA -0.520 61.572 62.300 -0.346 0.000 0.847 100 V CB -0.016 31.704 31.823 -0.172 0.000 0.990 100 V HN 0.355 nan 8.190 nan 0.000 0.444 101 Y N 3.645 123.932 120.300 -0.022 0.000 2.304 101 Y HA 0.553 5.103 4.550 -0.000 0.000 0.328 101 Y C 0.308 176.200 175.900 -0.013 0.000 1.123 101 Y CA -0.650 57.441 58.100 -0.015 0.000 1.218 101 Y CB 1.282 39.737 38.460 -0.008 0.000 1.207 101 Y HN 0.334 nan 8.280 nan 0.000 0.495 102 V N 3.352 123.363 119.914 0.162 0.000 2.604 102 V HA 0.218 4.338 4.120 -0.000 0.000 0.305 102 V C -0.164 175.979 176.094 0.082 0.000 1.043 102 V CA -1.094 61.256 62.300 0.084 0.000 0.888 102 V CB 1.905 33.752 31.823 0.039 0.000 0.995 102 V HN 0.686 nan 8.190 nan 0.000 0.429 103 D N 2.097 122.528 120.400 0.052 0.000 2.371 103 D HA 0.352 4.992 4.640 -0.000 0.000 0.242 103 D C -0.019 176.300 176.300 0.032 0.000 1.218 103 D CA -0.021 54.002 54.000 0.038 0.000 0.945 103 D CB 1.040 41.847 40.800 0.012 0.000 1.137 103 D HN 0.521 nan 8.370 nan 0.000 0.464 104 I N -1.658 118.930 120.570 0.030 0.000 2.793 104 I HA 0.358 4.528 4.170 -0.000 0.000 0.313 104 I C 0.379 176.480 176.117 -0.026 0.000 0.998 104 I CA -0.953 60.366 61.300 0.032 0.000 1.140 104 I CB 1.064 39.128 38.000 0.107 0.000 1.327 104 I HN 0.109 nan 8.210 nan 0.000 0.491 105 D N 4.277 124.653 120.400 -0.041 0.000 2.390 105 D HA 0.126 4.766 4.640 -0.000 0.000 0.249 105 D C -1.672 174.518 176.300 -0.183 0.000 1.144 105 D CA -1.591 52.350 54.000 -0.098 0.000 0.880 105 D CB 1.661 42.411 40.800 -0.083 0.000 1.182 105 D HN 0.360 nan 8.370 nan 0.000 0.451 106 P HA -0.113 nan 4.420 nan 0.000 0.219 106 P C 1.098 178.099 177.300 -0.498 0.000 1.146 106 P CA 1.046 63.966 63.100 -0.300 0.000 0.808 106 P CB 0.442 32.013 31.700 -0.216 0.000 0.779 107 R N -0.653 119.587 120.500 -0.434 0.000 2.087 107 R HA 0.038 4.378 4.340 -0.000 0.000 0.216 107 R C 2.389 178.502 176.300 -0.312 0.000 1.114 107 R CA 1.840 57.684 56.100 -0.427 0.000 1.002 107 R CB -0.895 29.068 30.300 -0.562 0.000 0.903 107 R HN 0.270 nan 8.270 nan 0.000 0.445 108 T N -3.092 111.376 114.554 -0.143 0.000 3.067 108 T HA -0.031 4.318 4.350 -0.000 0.000 0.257 108 T C 0.305 175.109 174.700 0.173 0.000 1.105 108 T CA 0.263 62.418 62.100 0.092 0.000 1.104 108 T CB -0.097 68.857 68.868 0.143 0.000 0.925 108 T HN 0.344 nan 8.240 nan 0.000 0.498 109 Y N 0.459 120.826 120.300 0.112 0.000 4.798 109 Y HA -0.203 4.347 4.550 -0.000 0.000 0.237 109 Y C 0.345 176.310 175.900 0.110 0.000 1.017 109 Y CA 0.186 58.365 58.100 0.131 0.000 2.010 109 Y CB -2.791 35.824 38.460 0.258 0.000 1.582 109 Y HN 0.351 nan 8.280 nan 0.000 0.621 110 N N 0.547 119.337 118.700 0.149 0.000 2.477 110 N HA 0.422 5.162 4.740 -0.000 0.000 0.284 110 N C -0.129 175.399 175.510 0.029 0.000 1.182 110 N CA -0.914 52.180 53.050 0.073 0.000 0.949 110 N CB 0.991 39.492 38.487 0.024 0.000 1.204 110 N HN 0.234 nan 8.380 nan 0.000 0.526 111 L N 1.171 122.390 121.223 -0.007 0.000 2.660 111 L HA -0.071 4.269 4.340 -0.000 0.000 0.272 111 L C 0.141 176.987 176.870 -0.041 0.000 1.194 111 L CA 0.180 55.008 54.840 -0.020 0.000 0.945 111 L CB 0.047 42.076 42.059 -0.050 0.000 1.212 111 L HN 0.407 nan 8.230 nan 0.000 0.490 112 D N 8.050 128.438 120.400 -0.021 0.000 2.342 112 D HA 0.080 4.720 4.640 -0.000 0.000 0.260 112 D C -1.493 174.790 176.300 -0.028 0.000 1.278 112 D CA -2.002 51.981 54.000 -0.028 0.000 0.910 112 D CB 1.234 42.019 40.800 -0.025 0.000 1.079 112 D HN 0.357 nan 8.370 nan 0.000 0.496 113 P HA -0.144 nan 4.420 nan 0.000 0.222 113 P C 1.035 178.331 177.300 -0.007 0.000 1.147 113 P CA 0.711 63.795 63.100 -0.026 0.000 0.790 113 P CB 0.432 32.116 31.700 -0.027 0.000 0.780 114 Q N -0.655 119.140 119.800 -0.007 0.000 2.436 114 Q HA 0.062 4.402 4.340 -0.000 0.000 0.209 114 Q C 1.790 177.789 176.000 -0.001 0.000 0.965 114 Q CA 0.783 56.584 55.803 -0.002 0.000 0.910 114 Q CB -0.156 28.578 28.738 -0.007 0.000 0.980 114 Q HN 0.421 nan 8.270 nan 0.000 0.491 115 L N -0.495 120.725 121.223 -0.005 0.000 2.693 115 L HA 0.054 4.394 4.340 -0.000 0.000 0.235 115 L C 1.649 178.517 176.870 -0.003 0.000 1.127 115 L CA -0.146 54.692 54.840 -0.003 0.000 0.914 115 L CB 0.106 42.163 42.059 -0.003 0.000 1.193 115 L HN 0.095 nan 8.230 nan 0.000 0.502 116 L N 0.364 121.585 121.223 -0.003 0.000 2.044 116 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 116 L C 2.330 179.193 176.870 -0.013 0.000 1.075 116 L CA 1.886 56.722 54.840 -0.007 0.000 0.747 116 L CB -0.268 41.789 42.059 -0.003 0.000 0.903 116 L HN 0.221 nan 8.230 nan 0.000 0.435 117 E N -0.546 119.660 120.200 0.010 0.000 2.077 117 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 117 E C 2.129 178.702 176.600 -0.044 0.000 0.989 117 E CA 1.109 57.514 56.400 0.009 0.000 0.800 117 E CB -0.195 29.559 29.700 0.091 0.000 0.746 117 E HN 0.607 nan 8.360 nan 0.000 0.452 118 A N 0.897 123.704 122.820 -0.022 0.000 1.997 118 A HA -0.198 4.121 4.320 -0.000 0.000 0.221 118 A C 2.235 179.787 177.584 -0.052 0.000 1.172 118 A CA 1.922 53.941 52.037 -0.029 0.000 0.645 118 A CB -0.607 18.385 19.000 -0.013 0.000 0.813 118 A HN 0.382 nan 8.150 nan 0.000 0.454 119 A N -1.186 121.599 122.820 -0.058 0.000 2.218 119 A HA 0.411 4.731 4.320 -0.000 0.000 0.209 119 A C 0.774 178.295 177.584 -0.106 0.000 1.168 119 A CA -0.182 51.816 52.037 -0.066 0.000 0.804 119 A CB -0.267 18.706 19.000 -0.045 0.000 0.834 119 A HN 0.437 nan 8.150 nan 0.000 0.482 120 I N 1.937 122.410 120.570 -0.161 0.000 2.416 120 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 120 I C 0.820 176.795 176.117 -0.236 0.000 1.051 120 I CA 0.052 61.203 61.300 -0.250 0.000 1.375 120 I CB 1.315 39.040 38.000 -0.458 0.000 1.407 120 I HN 0.342 nan 8.210 nan 0.000 0.516 121 T N 2.550 116.996 114.554 -0.180 0.000 2.858 121 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 121 T C -2.128 172.506 174.700 -0.110 0.000 1.052 121 T CA -1.755 60.268 62.100 -0.129 0.000 1.009 121 T CB 1.582 70.399 68.868 -0.085 0.000 1.241 121 T HN 0.192 nan 8.240 nan 0.000 0.542 122 P HA 0.040 nan 4.420 nan 0.000 0.219 122 P C 1.216 178.494 177.300 -0.035 0.000 1.146 122 P CA 0.847 63.925 63.100 -0.037 0.000 0.808 122 P CB 0.051 31.738 31.700 -0.021 0.000 0.779 123 R N -1.481 118.992 120.500 -0.046 0.000 2.299 123 R HA 0.081 4.421 4.340 -0.000 0.000 0.197 123 R C 0.286 176.557 176.300 -0.048 0.000 0.971 123 R CA 0.387 56.462 56.100 -0.042 0.000 1.030 123 R CB -0.607 29.666 30.300 -0.044 0.000 0.932 123 R HN 0.144 nan 8.270 nan 0.000 0.477 124 T N 1.446 115.964 114.554 -0.061 0.000 2.761 124 T HA 0.017 4.367 4.350 -0.000 0.000 0.287 124 T C 0.865 175.545 174.700 -0.034 0.000 0.931 124 T CA 0.423 62.486 62.100 -0.062 0.000 1.164 124 T CB 1.170 69.983 68.868 -0.091 0.000 0.876 124 T HN 0.046 nan 8.240 nan 0.000 0.534 125 K N 1.953 122.336 120.400 -0.028 0.000 2.335 125 K HA 0.515 4.835 4.320 -0.000 0.000 0.195 125 K C 0.372 176.971 176.600 -0.002 0.000 1.058 125 K CA 0.174 56.453 56.287 -0.012 0.000 0.988 125 K CB 0.642 33.133 32.500 -0.016 0.000 0.880 125 K HN 0.723 nan 8.250 nan 0.000 0.513 126 A N 0.090 122.906 122.820 -0.007 0.000 2.604 126 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 126 A C -1.587 175.999 177.584 0.003 0.000 1.067 126 A CA -0.754 51.287 52.037 0.007 0.000 0.683 126 A CB 0.933 19.937 19.000 0.008 0.000 1.281 126 A HN 0.095 nan 8.150 nan 0.000 0.407 127 I N 1.514 122.099 120.570 0.024 0.000 2.406 127 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 127 I C -0.825 175.321 176.117 0.048 0.000 0.999 127 I CA -0.292 61.023 61.300 0.025 0.000 1.124 127 I CB 1.738 39.757 38.000 0.032 0.000 1.289 127 I HN 0.488 nan 8.210 nan 0.000 0.441 128 I N 7.998 128.590 120.570 0.037 0.000 2.555 128 I HA 0.305 4.474 4.170 -0.000 0.000 0.275 128 I C -2.434 173.714 176.117 0.051 0.000 1.082 128 I CA -1.816 59.520 61.300 0.059 0.000 1.167 128 I CB 0.636 38.661 38.000 0.042 0.000 1.312 128 I HN 0.219 nan 8.210 nan 0.000 0.493 129 P HA 0.184 nan 4.420 nan 0.000 0.275 129 P C -0.363 176.967 177.300 0.051 0.000 1.228 129 P CA -0.193 62.893 63.100 -0.023 0.000 0.786 129 P CB 1.270 32.829 31.700 -0.235 0.000 0.927 130 V N 2.102 122.029 119.914 0.022 0.000 2.483 130 V HA 0.207 4.327 4.120 -0.000 0.000 0.295 130 V C 0.621 176.745 176.094 0.050 0.000 1.035 130 V CA -0.264 62.067 62.300 0.052 0.000 0.896 130 V CB 1.416 33.251 31.823 0.020 0.000 0.986 130 V HN 0.433 nan 8.190 nan 0.000 0.447 131 S N 5.200 120.961 115.700 0.103 0.000 4.087 131 S HA 0.289 4.759 4.470 -0.000 0.000 0.213 131 S C -0.145 174.489 174.600 0.057 0.000 1.415 131 S CA -0.291 57.973 58.200 0.105 0.000 0.893 131 S CB -0.536 62.766 63.200 0.168 0.000 1.529 131 S HN 0.500 nan 8.310 nan 0.000 0.457 132 L N 2.731 123.951 121.223 -0.004 0.000 2.461 132 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 132 L C 0.444 177.262 176.870 -0.088 0.000 1.197 132 L CA 0.528 55.277 54.840 -0.151 0.000 0.836 132 L CB -0.529 41.331 42.059 -0.332 0.000 1.105 132 L HN 0.735 nan 8.230 nan 0.000 0.477 133 Y N 2.738 123.084 120.300 0.077 0.000 4.656 133 Y HA -0.289 4.261 4.550 -0.000 0.000 0.221 133 Y C 1.499 177.425 175.900 0.043 0.000 1.045 133 Y CA 0.500 58.631 58.100 0.051 0.000 1.926 133 Y CB -1.913 36.575 38.460 0.047 0.000 1.618 133 Y HN 0.949 nan 8.280 nan 0.000 0.615 134 G N 0.153 109.046 108.800 0.155 0.000 2.144 134 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 134 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 134 G C -0.247 174.685 174.900 0.052 0.000 0.988 134 G CA 0.143 45.311 45.100 0.113 0.000 0.659 134 G HN 0.611 nan 8.290 nan 0.000 0.522 135 Q N 0.201 120.037 119.800 0.060 0.000 2.307 135 Q HA 0.574 4.913 4.340 -0.000 0.000 0.262 135 Q C 0.596 176.659 176.000 0.106 0.000 0.961 135 Q CA -0.732 55.102 55.803 0.052 0.000 0.882 135 Q CB 0.967 29.731 28.738 0.043 0.000 1.264 135 Q HN 0.343 nan 8.270 nan 0.000 0.446 136 C N 3.181 122.568 119.300 0.145 0.000 2.634 136 C HA 0.349 4.809 4.460 -0.000 0.000 0.417 136 C C 1.098 176.158 174.990 0.116 0.000 1.334 136 C CA -0.230 58.908 59.018 0.201 0.000 1.829 136 C CB -0.684 27.225 27.740 0.281 0.000 2.665 136 C HN 0.914 nan 8.230 nan 0.000 0.614 137 A N 2.162 124.963 122.820 -0.032 0.000 2.346 137 A HA 0.244 4.564 4.320 -0.000 0.000 0.255 137 A C 0.527 177.840 177.584 -0.452 0.000 1.113 137 A CA -0.014 51.829 52.037 -0.324 0.000 0.798 137 A CB 0.095 18.732 19.000 -0.606 0.000 1.073 137 A HN 0.854 nan 8.150 nan 0.000 0.502 138 D N -0.082 120.092 120.400 -0.377 0.000 2.558 138 D HA 0.274 4.914 4.640 -0.000 0.000 0.221 138 D C 0.338 176.417 176.300 -0.370 0.000 1.143 138 D CA -0.005 53.884 54.000 -0.184 0.000 1.010 138 D CB -0.774 40.031 40.800 0.008 0.000 1.068 138 D HN 0.371 nan 8.370 nan 0.000 0.511 139 F N 0.602 120.185 119.950 -0.612 0.000 2.234 139 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 139 F C 2.044 177.784 175.800 -0.101 0.000 1.087 139 F CA 0.640 58.399 58.000 -0.401 0.000 1.340 139 F CB 0.194 38.875 39.000 -0.532 0.000 1.031 139 F HN 0.216 nan 8.300 nan 0.000 0.500 140 D N 0.287 120.840 120.400 0.254 0.000 2.097 140 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 140 D C 2.369 178.755 176.300 0.144 0.000 0.989 140 D CA 1.530 55.683 54.000 0.256 0.000 0.827 140 D CB -0.668 40.318 40.800 0.310 0.000 0.966 140 D HN 0.235 nan 8.370 nan 0.000 0.456 141 A N 0.498 123.388 122.820 0.116 0.000 1.902 141 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 141 A C 2.397 180.002 177.584 0.034 0.000 1.181 141 A CA 0.967 53.041 52.037 0.062 0.000 0.623 141 A CB -0.681 18.347 19.000 0.047 0.000 0.818 141 A HN 0.193 nan 8.150 nan 0.000 0.443 142 I N -0.138 120.429 120.570 -0.006 0.000 2.233 142 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 142 I C 2.051 178.202 176.117 0.057 0.000 1.093 142 I CA 1.013 62.306 61.300 -0.012 0.000 1.380 142 I CB -0.370 37.556 38.000 -0.123 0.000 1.067 142 I HN 0.252 nan 8.210 nan 0.000 0.413 143 N N 1.154 119.912 118.700 0.096 0.000 2.166 143 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 143 N C 1.858 177.417 175.510 0.082 0.000 1.019 143 N CA 1.554 54.670 53.050 0.111 0.000 0.856 143 N CB -0.405 38.160 38.487 0.129 0.000 0.993 143 N HN 0.363 nan 8.380 nan 0.000 0.426 144 A N 0.945 123.808 122.820 0.072 0.000 1.877 144 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 144 A C 2.336 179.947 177.584 0.045 0.000 1.186 144 A CA 0.975 53.043 52.037 0.051 0.000 0.620 144 A CB -0.649 18.380 19.000 0.048 0.000 0.822 144 A HN 0.213 nan 8.150 nan 0.000 0.443 145 I N -0.325 120.287 120.570 0.069 0.000 2.202 145 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 145 I C 2.989 179.210 176.117 0.173 0.000 1.091 145 I CA 1.036 62.405 61.300 0.114 0.000 1.368 145 I CB -0.333 37.741 38.000 0.124 0.000 1.058 145 I HN 0.345 nan 8.210 nan 0.000 0.410 146 A N 0.762 123.667 122.820 0.141 0.000 1.908 146 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 146 A C 2.489 180.150 177.584 0.128 0.000 1.181 146 A CA 2.417 54.546 52.037 0.153 0.000 0.627 146 A CB -0.927 18.139 19.000 0.110 0.000 0.818 146 A HN 0.540 nan 8.150 nan 0.000 0.445 147 S N -0.170 115.573 115.700 0.072 0.000 2.406 147 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 147 S C 1.872 176.459 174.600 -0.021 0.000 1.020 147 S CA 1.336 59.556 58.200 0.035 0.000 0.965 147 S CB -0.360 62.857 63.200 0.027 0.000 0.798 147 S HN 0.634 nan 8.310 nan 0.000 0.488 148 K N 0.454 120.799 120.400 -0.091 0.000 2.160 148 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 148 K C 0.654 176.998 176.600 -0.426 0.000 1.047 148 K CA 1.459 57.566 56.287 -0.300 0.000 0.930 148 K CB -0.216 32.011 32.500 -0.456 0.000 0.720 148 K HN 0.586 nan 8.250 nan 0.000 0.450 149 Y N -0.746 119.562 120.300 0.013 0.000 2.507 149 Y HA 0.270 4.820 4.550 -0.000 0.000 0.254 149 Y C 1.060 176.966 175.900 0.011 0.000 1.171 149 Y CA 0.095 58.200 58.100 0.010 0.000 1.238 149 Y CB 1.027 39.491 38.460 0.007 0.000 1.148 149 Y HN 0.246 nan 8.280 nan 0.000 0.525 150 G N 1.352 110.216 108.800 0.106 0.000 2.198 150 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 150 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 150 G C -0.035 174.914 174.900 0.081 0.000 1.025 150 G CA 0.183 45.328 45.100 0.075 0.000 0.769 150 G HN 0.374 nan 8.290 nan 0.000 0.507 151 I N 2.136 122.768 120.570 0.102 0.000 2.331 151 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 151 I C -1.495 174.662 176.117 0.068 0.000 0.998 151 I CA -2.435 58.912 61.300 0.079 0.000 1.267 151 I CB 1.507 39.556 38.000 0.082 0.000 1.386 151 I HN -0.072 nan 8.210 nan 0.000 0.476 152 P HA 0.098 nan 4.420 nan 0.000 0.271 152 P C -0.739 176.598 177.300 0.062 0.000 1.216 152 P CA -0.110 63.021 63.100 0.053 0.000 0.776 152 P CB 1.136 32.860 31.700 0.040 0.000 0.881 153 V N 5.124 125.084 119.914 0.077 0.000 2.370 153 V HA 0.310 4.430 4.120 -0.000 0.000 0.283 153 V C 0.592 176.748 176.094 0.103 0.000 1.023 153 V CA -0.531 61.834 62.300 0.110 0.000 0.857 153 V CB 1.050 32.973 31.823 0.166 0.000 0.985 153 V HN 0.374 nan 8.190 nan 0.000 0.443 154 I N 4.050 124.683 120.570 0.106 0.000 2.306 154 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 154 I C 0.532 176.733 176.117 0.140 0.000 1.036 154 I CA -0.234 61.121 61.300 0.091 0.000 1.221 154 I CB 1.124 39.163 38.000 0.065 0.000 1.385 154 I HN 0.677 nan 8.210 nan 0.000 0.472 155 E N 5.817 126.086 120.200 0.114 0.000 2.265 155 E HA -0.049 4.301 4.350 -0.000 0.000 0.272 155 E C -0.462 176.220 176.600 0.138 0.000 1.067 155 E CA -0.461 56.047 56.400 0.180 0.000 0.900 155 E CB 0.643 30.297 29.700 -0.076 0.000 1.017 155 E HN 0.425 nan 8.360 nan 0.000 0.431 156 D N 4.153 124.644 120.400 0.152 0.000 2.435 156 D HA 0.115 4.754 4.640 -0.000 0.000 0.230 156 D C -0.314 176.055 176.300 0.115 0.000 1.215 156 D CA -0.080 53.983 54.000 0.106 0.000 0.947 156 D CB 0.521 41.368 40.800 0.078 0.000 1.048 156 D HN 0.458 nan 8.370 nan 0.000 0.512 157 A N 3.317 126.204 122.820 0.112 0.000 2.684 157 A HA 0.471 4.791 4.320 -0.000 0.000 0.288 157 A C 1.829 179.482 177.584 0.116 0.000 1.337 157 A CA 0.316 52.427 52.037 0.125 0.000 0.946 157 A CB -0.111 18.967 19.000 0.129 0.000 1.093 157 A HN 0.543 nan 8.150 nan 0.000 0.543 158 A N 0.063 122.928 122.820 0.074 0.000 1.948 158 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 158 A C 1.913 179.540 177.584 0.071 0.000 1.177 158 A CA 1.864 53.923 52.037 0.037 0.000 0.636 158 A CB -0.268 18.740 19.000 0.012 0.000 0.815 158 A HN 0.641 nan 8.150 nan 0.000 0.449 159 Q N -0.905 118.952 119.800 0.094 0.000 2.282 159 Q HA 0.085 4.424 4.340 -0.000 0.000 0.206 159 Q C 1.112 177.215 176.000 0.170 0.000 0.878 159 Q CA 0.657 56.533 55.803 0.122 0.000 0.944 159 Q CB 0.368 29.164 28.738 0.097 0.000 1.100 159 Q HN 0.730 nan 8.270 nan 0.000 0.509 160 S N -0.952 114.856 115.700 0.180 0.000 2.749 160 S HA 0.183 4.653 4.470 -0.000 0.000 0.246 160 S C -0.076 174.656 174.600 0.220 0.000 1.023 160 S CA -0.680 57.630 58.200 0.183 0.000 1.012 160 S CB -0.174 63.109 63.200 0.138 0.000 0.942 160 S HN 0.220 nan 8.310 nan 0.000 0.531 161 F N 3.208 123.251 119.950 0.155 0.000 2.602 161 F HA 0.452 4.979 4.527 0.000 0.000 0.385 161 F C 1.487 177.515 175.800 0.380 0.000 1.063 161 F CA 1.642 59.754 58.000 0.187 0.000 1.233 161 F CB 0.083 39.169 39.000 0.142 0.000 1.067 161 F HN 0.440 nan 8.300 nan 0.000 0.564 162 G N 3.270 111.907 108.800 -0.272 0.000 2.254 162 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.225 162 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.225 162 G C 0.307 175.235 174.900 0.048 0.000 1.003 162 G CA -0.107 45.075 45.100 0.137 0.000 0.622 162 G HN 1.248 nan 8.290 nan 0.000 0.507 163 A N 0.121 122.963 122.820 0.037 0.000 2.406 163 A HA 0.731 5.051 4.320 -0.000 0.000 0.243 163 A C 0.612 178.195 177.584 -0.001 0.000 1.082 163 A CA 1.224 53.277 52.037 0.026 0.000 0.786 163 A CB 0.512 19.547 19.000 0.058 0.000 1.029 163 A HN 1.215 nan 8.150 nan 0.000 0.495 164 S N -0.806 114.902 115.700 0.013 0.000 2.542 164 S HA 0.542 5.012 4.470 -0.000 0.000 0.293 164 S C -1.349 173.315 174.600 0.106 0.000 1.089 164 S CA -0.251 57.963 58.200 0.023 0.000 0.961 164 S CB 1.297 64.478 63.200 -0.031 0.000 1.062 164 S HN 0.632 nan 8.310 nan 0.000 0.483 165 Y N 2.506 122.803 120.300 -0.004 0.000 2.376 165 Y HA 0.373 4.923 4.550 -0.000 0.000 0.326 165 Y C -0.019 175.891 175.900 0.016 0.000 0.970 165 Y CA -0.652 57.469 58.100 0.033 0.000 1.248 165 Y CB 0.239 38.759 38.460 0.100 0.000 1.117 165 Y HN 0.819 nan 8.280 nan 0.000 0.476 166 K N 4.805 124.973 120.400 -0.386 0.000 3.156 166 K HA -0.255 4.065 4.320 -0.000 0.000 0.266 166 K C 0.940 177.449 176.600 -0.153 0.000 0.966 166 K CA 1.008 57.102 56.287 -0.322 0.000 0.719 166 K CB -1.700 30.508 32.500 -0.488 0.000 1.333 166 K HN 1.301 nan 8.250 nan 0.000 0.468 167 G N -0.214 108.527 108.800 -0.098 0.000 2.176 167 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.253 167 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.253 167 G C -0.022 174.844 174.900 -0.056 0.000 0.979 167 G CA 0.705 45.761 45.100 -0.072 0.000 0.641 167 G HN 0.395 nan 8.290 nan 0.000 0.530 168 K N 0.671 121.058 120.400 -0.021 0.000 2.221 168 K HA 0.552 4.872 4.320 -0.000 0.000 0.258 168 K C 0.483 177.076 176.600 -0.011 0.000 0.944 168 K CA -1.066 55.216 56.287 -0.010 0.000 0.823 168 K CB 0.619 33.142 32.500 0.038 0.000 1.113 168 K HN 0.042 nan 8.250 nan 0.000 0.431 169 R N 1.715 122.168 120.500 -0.078 0.000 2.537 169 R HA 0.013 4.353 4.340 -0.000 0.000 0.280 169 R C 0.112 176.345 176.300 -0.112 0.000 1.058 169 R CA 0.001 56.031 56.100 -0.115 0.000 1.057 169 R CB 1.085 31.272 30.300 -0.189 0.000 0.973 169 R HN 0.702 nan 8.270 nan 0.000 0.438 170 S N 0.748 116.392 115.700 -0.094 0.000 2.558 170 S HA -0.090 4.380 4.470 -0.000 0.000 0.287 170 S C 0.731 175.216 174.600 -0.191 0.000 1.321 170 S CA 0.392 58.527 58.200 -0.109 0.000 1.048 170 S CB 0.095 63.280 63.200 -0.025 0.000 0.844 170 S HN 0.762 nan 8.310 nan 0.000 0.512 171 C N 2.617 121.797 119.300 -0.200 0.000 5.102 171 C HA -0.102 4.358 4.460 -0.000 0.000 0.236 171 C C 0.739 175.612 174.990 -0.196 0.000 1.316 171 C CA 0.661 59.544 59.018 -0.226 0.000 1.394 171 C CB -2.713 24.726 27.740 -0.503 0.000 1.902 171 C HN 0.948 nan 8.230 nan 0.000 0.644 172 N N -0.189 118.399 118.700 -0.186 0.000 2.536 172 N HA 0.460 5.200 4.740 -0.000 0.000 0.286 172 N C 0.353 175.779 175.510 -0.141 0.000 1.577 172 N CA -0.103 52.877 53.050 -0.117 0.000 0.883 172 N CB 0.142 38.578 38.487 -0.085 0.000 1.390 172 N HN 0.581 nan 8.380 nan 0.000 0.491 173 L N -1.232 119.828 121.223 -0.272 0.000 2.817 173 L HA 0.390 4.730 4.340 -0.000 0.000 0.248 173 L C 0.307 176.965 176.870 -0.353 0.000 1.133 173 L CA 0.015 54.640 54.840 -0.357 0.000 0.935 173 L CB 0.224 41.877 42.059 -0.678 0.000 1.266 173 L HN 0.159 nan 8.230 nan 0.000 0.535 174 S N -3.420 112.118 115.700 -0.270 0.000 2.790 174 S HA 0.269 4.739 4.470 -0.000 0.000 0.292 174 S C 0.660 175.237 174.600 -0.040 0.000 1.197 174 S CA -0.052 58.070 58.200 -0.130 0.000 0.851 174 S CB 1.119 64.230 63.200 -0.148 0.000 1.217 174 S HN -0.093 nan 8.310 nan 0.000 0.526 175 T N 0.468 115.028 114.554 0.011 0.000 2.665 175 T HA 0.039 4.389 4.350 -0.000 0.000 0.268 175 T C 0.763 175.488 174.700 0.042 0.000 1.035 175 T CA 1.952 64.073 62.100 0.034 0.000 1.151 175 T CB -0.432 68.463 68.868 0.044 0.000 0.862 175 T HN 1.021 nan 8.240 nan 0.000 0.438 176 V N -0.907 119.030 119.914 0.038 0.000 3.178 176 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 176 V C -2.018 174.112 176.094 0.060 0.000 1.262 176 V CA -0.595 61.743 62.300 0.064 0.000 1.030 176 V CB 2.033 33.891 31.823 0.058 0.000 1.074 176 V HN 0.481 nan 8.190 nan 0.000 0.438 177 A N 3.187 126.079 122.820 0.120 0.000 2.498 177 A HA 0.907 5.226 4.320 -0.000 0.000 0.298 177 A C -1.016 176.681 177.584 0.189 0.000 1.075 177 A CA -0.404 51.712 52.037 0.132 0.000 0.714 177 A CB 1.788 20.855 19.000 0.112 0.000 1.299 177 A HN 1.191 nan 8.150 nan 0.000 0.407 178 C N 0.217 119.602 119.300 0.142 0.000 2.563 178 C HA 0.951 5.411 4.460 -0.000 0.000 0.314 178 C C 0.537 175.587 174.990 0.099 0.000 1.199 178 C CA -0.400 58.678 59.018 0.100 0.000 1.564 178 C CB 1.370 29.134 27.740 0.040 0.000 2.173 178 C HN 0.999 nan 8.230 nan 0.000 0.485 179 T N 0.350 114.921 114.554 0.029 0.000 2.838 179 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 179 T C -1.112 173.413 174.700 -0.293 0.000 1.113 179 T CA -0.187 61.874 62.100 -0.064 0.000 1.008 179 T CB 1.773 70.657 68.868 0.026 0.000 1.259 179 T HN 0.812 nan 8.240 nan 0.000 0.520 180 S N 0.674 116.185 115.700 -0.315 0.000 2.521 180 S HA 0.631 5.101 4.470 -0.000 0.000 0.295 180 S C -0.944 173.447 174.600 -0.349 0.000 1.098 180 S CA -0.608 57.415 58.200 -0.295 0.000 0.999 180 S CB 0.442 63.602 63.200 -0.066 0.000 1.034 180 S HN 0.506 nan 8.310 nan 0.000 0.483 181 F N 3.585 123.542 119.950 0.013 0.000 2.750 181 F HA 0.384 4.911 4.527 -0.000 0.000 0.297 181 F C 0.322 176.149 175.800 0.045 0.000 1.138 181 F CA -1.536 56.449 58.000 -0.025 0.000 1.346 181 F CB -0.561 38.376 39.000 -0.105 0.000 0.965 181 F HN 0.597 nan 8.300 nan 0.000 0.514 182 F N 3.644 123.639 119.950 0.076 0.000 2.629 182 F HA 0.075 4.602 4.527 -0.000 0.000 0.369 182 F C -1.335 174.515 175.800 0.082 0.000 1.125 182 F CA -1.851 56.185 58.000 0.059 0.000 1.330 182 F CB 0.726 39.729 39.000 0.006 0.000 1.071 182 F HN -0.098 nan 8.300 nan 0.000 0.595 183 P HA -0.196 nan 4.420 nan 0.000 0.218 183 P C 1.317 178.582 177.300 -0.059 0.000 1.148 183 P CA 2.221 65.179 63.100 -0.237 0.000 0.822 183 P CB -0.066 31.440 31.700 -0.323 0.000 0.784 184 S N -2.698 113.007 115.700 0.008 0.000 2.603 184 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 184 S C 0.940 175.665 174.600 0.208 0.000 0.967 184 S CA 0.097 58.402 58.200 0.175 0.000 0.920 184 S CB -0.630 62.748 63.200 0.297 0.000 0.773 184 S HN -0.073 nan 8.310 nan 0.000 0.529 185 K N 2.251 122.782 120.400 0.219 0.000 2.219 185 K HA 0.264 4.584 4.320 -0.000 0.000 0.258 185 K C -1.852 174.856 176.600 0.181 0.000 1.008 185 K CA -2.201 54.204 56.287 0.197 0.000 0.928 185 K CB -0.319 32.298 32.500 0.195 0.000 0.983 185 K HN -0.032 nan 8.250 nan 0.000 0.484 186 P HA -0.143 nan 4.420 nan 0.000 0.215 186 P C 0.120 177.517 177.300 0.162 0.000 1.153 186 P CA 0.870 64.152 63.100 0.304 0.000 0.853 186 P CB 0.216 32.190 31.700 0.458 0.000 0.788 187 L N -0.219 120.942 121.223 -0.104 0.000 2.264 187 L HA 0.658 4.998 4.340 -0.000 0.000 0.287 187 L C -0.019 176.810 176.870 -0.068 0.000 1.039 187 L CA -0.338 54.264 54.840 -0.396 0.000 0.829 187 L CB 0.337 41.900 42.059 -0.828 0.000 1.211 187 L HN -0.118 nan 8.230 nan 0.000 0.427 188 G N 3.679 112.435 108.800 -0.074 0.000 2.620 188 G HA2 0.570 4.530 3.960 -0.000 0.000 0.301 188 G HA3 0.570 4.530 3.960 -0.000 0.000 0.301 188 G C -0.572 174.268 174.900 -0.099 0.000 1.347 188 G CA -0.273 44.832 45.100 0.009 0.000 0.971 188 G HN 0.952 nan 8.290 nan 0.000 0.488 189 C N -0.415 118.840 119.300 -0.074 0.000 2.534 189 C HA 0.649 5.109 4.460 -0.000 0.000 0.398 189 C C 0.516 175.507 174.990 0.002 0.000 1.609 189 C CA -1.141 57.776 59.018 -0.169 0.000 1.916 189 C CB -0.005 27.647 27.740 -0.147 0.000 1.954 189 C HN 0.703 nan 8.230 nan 0.000 0.508 190 Y N 1.362 121.611 120.300 -0.086 0.000 2.933 190 Y HA 0.510 5.060 4.550 -0.000 0.000 0.380 190 Y C 1.258 177.110 175.900 -0.080 0.000 1.056 190 Y CA 0.131 58.178 58.100 -0.088 0.000 1.704 190 Y CB -0.366 38.053 38.460 -0.069 0.000 1.558 190 Y HN 1.137 nan 8.280 nan 0.000 0.501 191 G N -0.739 108.091 108.800 0.050 0.000 2.323 191 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.291 191 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.291 191 G C -1.945 172.970 174.900 0.025 0.000 1.278 191 G CA -0.987 44.126 45.100 0.021 0.000 0.860 191 G HN -0.026 nan 8.290 nan 0.000 0.504 192 D N 0.285 120.730 120.400 0.076 0.000 2.345 192 D HA 0.559 5.199 4.640 -0.000 0.000 0.247 192 D C 0.470 176.843 176.300 0.122 0.000 1.108 192 D CA 1.286 55.367 54.000 0.135 0.000 0.894 192 D CB 1.512 42.397 40.800 0.141 0.000 1.203 192 D HN 0.945 nan 8.370 nan 0.000 0.430 193 G N -0.688 108.202 108.800 0.150 0.000 2.579 193 G HA2 0.595 4.554 3.960 -0.000 0.000 0.292 193 G HA3 0.595 4.554 3.960 -0.000 0.000 0.292 193 G C -1.005 173.935 174.900 0.068 0.000 1.484 193 G CA -0.386 44.820 45.100 0.176 0.000 0.813 193 G HN 0.619 nan 8.290 nan 0.000 0.515 194 G N -1.479 107.312 108.800 -0.016 0.000 2.608 194 G HA2 1.017 4.976 3.960 -0.000 0.000 0.291 194 G HA3 1.017 4.976 3.960 -0.000 0.000 0.291 194 G C -1.088 173.621 174.900 -0.318 0.000 1.425 194 G CA 0.357 45.246 45.100 -0.352 0.000 0.787 194 G HN 2.024 nan 8.290 nan 0.000 0.484 195 A N -0.797 121.777 122.820 -0.411 0.000 2.609 195 A HA 0.866 5.186 4.320 -0.000 0.000 0.291 195 A C -1.534 175.880 177.584 -0.283 0.000 1.096 195 A CA -0.578 51.267 52.037 -0.320 0.000 0.684 195 A CB 1.282 20.076 19.000 -0.344 0.000 1.282 195 A HN 0.916 nan 8.150 nan 0.000 0.412 196 I N 0.145 120.490 120.570 -0.374 0.000 2.608 196 I HA 0.600 4.770 4.170 -0.000 0.000 0.295 196 I C -1.501 174.369 176.117 -0.411 0.000 1.049 196 I CA -0.313 60.857 61.300 -0.217 0.000 1.063 196 I CB 2.095 40.028 38.000 -0.112 0.000 1.248 196 I HN 0.552 nan 8.210 nan 0.000 0.424 197 F N 2.710 122.699 119.950 0.064 0.000 2.551 197 F HA 0.729 5.256 4.527 -0.000 0.000 0.316 197 F C 0.220 176.074 175.800 0.091 0.000 1.089 197 F CA -0.586 57.475 58.000 0.103 0.000 0.915 197 F CB 2.369 41.440 39.000 0.119 0.000 1.186 197 F HN 0.269 nan 8.300 nan 0.000 0.456 198 T N 0.783 115.520 114.554 0.305 0.000 2.840 198 T HA 0.271 4.621 4.350 -0.000 0.000 0.317 198 T C -0.281 174.593 174.700 0.291 0.000 1.401 198 T CA -0.624 61.617 62.100 0.235 0.000 1.028 198 T CB 1.302 70.262 68.868 0.154 0.000 1.317 198 T HN 0.580 nan 8.240 nan 0.000 0.495 199 N N 1.164 119.991 118.700 0.210 0.000 2.282 199 N HA 0.113 4.853 4.740 -0.000 0.000 0.185 199 N C -0.413 175.250 175.510 0.254 0.000 1.099 199 N CA 0.129 53.296 53.050 0.195 0.000 0.878 199 N CB 0.332 38.877 38.487 0.097 0.000 0.993 199 N HN 0.642 nan 8.380 nan 0.000 0.481 200 D N 1.100 121.626 120.400 0.211 0.000 2.325 200 D HA 0.066 4.706 4.640 -0.000 0.000 0.251 200 D C 0.676 177.045 176.300 0.116 0.000 1.196 200 D CA -0.278 53.809 54.000 0.145 0.000 0.866 200 D CB 0.906 41.751 40.800 0.075 0.000 1.101 200 D HN -0.082 nan 8.370 nan 0.000 0.476 201 D N 3.013 123.502 120.400 0.149 0.000 2.116 201 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 201 D C 1.486 177.728 176.300 -0.096 0.000 0.998 201 D CA 1.036 55.053 54.000 0.029 0.000 0.836 201 D CB 0.006 40.868 40.800 0.103 0.000 0.951 201 D HN 0.721 nan 8.370 nan 0.000 0.449 202 E N 0.091 120.271 120.200 -0.032 0.000 2.051 202 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 202 E C 2.194 178.756 176.600 -0.062 0.000 0.991 202 E CA 0.491 56.866 56.400 -0.041 0.000 0.799 202 E CB -0.127 29.566 29.700 -0.011 0.000 0.748 202 E HN 0.053 nan 8.360 nan 0.000 0.449 203 L N 0.962 122.155 121.223 -0.050 0.000 2.017 203 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 203 L C 2.341 179.147 176.870 -0.106 0.000 1.073 203 L CA 2.231 57.040 54.840 -0.051 0.000 0.745 203 L CB -0.784 41.266 42.059 -0.015 0.000 0.894 203 L HN 0.238 nan 8.230 nan 0.000 0.432 204 A N -1.883 120.818 122.820 -0.198 0.000 1.933 204 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 204 A C 2.248 179.661 177.584 -0.285 0.000 1.175 204 A CA 2.229 54.062 52.037 -0.339 0.000 0.628 204 A CB -1.133 17.341 19.000 -0.876 0.000 0.814 204 A HN 0.515 nan 8.150 nan 0.000 0.444 205 T N 0.296 114.706 114.554 -0.240 0.000 2.708 205 T HA -0.036 4.313 4.350 -0.000 0.000 0.266 205 T C 2.219 176.861 174.700 -0.097 0.000 1.037 205 T CA 1.671 63.680 62.100 -0.151 0.000 1.146 205 T CB -0.429 68.375 68.868 -0.105 0.000 0.865 205 T HN 0.599 nan 8.240 nan 0.000 0.435 206 A N 0.797 123.569 122.820 -0.080 0.000 1.930 206 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 206 A C 2.286 179.837 177.584 -0.054 0.000 1.175 206 A CA 0.971 52.977 52.037 -0.051 0.000 0.627 206 A CB -0.702 18.276 19.000 -0.037 0.000 0.815 206 A HN 0.501 nan 8.150 nan 0.000 0.443 207 I N -0.913 119.614 120.570 -0.071 0.000 2.179 207 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 207 I C 2.775 178.849 176.117 -0.072 0.000 1.088 207 I CA 1.422 62.681 61.300 -0.068 0.000 1.357 207 I CB -0.305 37.650 38.000 -0.075 0.000 1.051 207 I HN 0.262 nan 8.210 nan 0.000 0.409 208 R N 0.287 120.735 120.500 -0.087 0.000 2.091 208 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 208 R C 2.358 178.626 176.300 -0.053 0.000 1.136 208 R CA 1.592 57.647 56.100 -0.075 0.000 0.959 208 R CB -0.283 29.964 30.300 -0.089 0.000 0.856 208 R HN 0.483 nan 8.270 nan 0.000 0.437 209 Q N 0.125 119.899 119.800 -0.044 0.000 2.046 209 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 209 Q C 2.184 178.178 176.000 -0.010 0.000 0.975 209 Q CA 1.360 57.152 55.803 -0.020 0.000 0.836 209 Q CB -0.110 28.621 28.738 -0.011 0.000 0.896 209 Q HN 0.362 nan 8.270 nan 0.000 0.428 210 I N 0.759 121.314 120.570 -0.024 0.000 2.208 210 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 210 I C 2.243 178.322 176.117 -0.065 0.000 1.097 210 I CA 1.076 62.358 61.300 -0.030 0.000 1.363 210 I CB -0.310 37.671 38.000 -0.033 0.000 1.051 210 I HN 0.157 nan 8.210 nan 0.000 0.413 211 A N 0.278 123.056 122.820 -0.071 0.000 2.172 211 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 211 A C 1.397 178.908 177.584 -0.122 0.000 1.154 211 A CA 0.916 52.896 52.037 -0.095 0.000 0.701 211 A CB -0.351 18.604 19.000 -0.074 0.000 0.789 211 A HN 0.376 nan 8.150 nan 0.000 0.465 212 R N -0.602 119.847 120.500 -0.085 0.000 2.681 212 R HA 0.253 4.593 4.340 -0.000 0.000 0.277 212 R C -0.650 175.699 176.300 0.080 0.000 1.563 212 R CA -0.528 55.548 56.100 -0.040 0.000 1.673 212 R CB 0.017 30.325 30.300 0.013 0.000 1.258 212 R HN 0.491 nan 8.270 nan 0.000 0.650 213 H N -0.235 118.882 119.070 0.079 0.000 2.822 213 H HA -0.194 4.362 4.556 -0.000 0.000 0.295 213 H C 1.000 176.447 175.328 0.199 0.000 1.151 213 H CA 1.373 57.492 56.048 0.118 0.000 1.151 213 H CB -1.136 28.712 29.762 0.144 0.000 1.343 213 H HN 0.932 nan 8.280 nan 0.000 0.382 214 G N 0.501 109.402 108.800 0.168 0.000 2.198 214 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 214 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 214 G C 0.132 175.099 174.900 0.111 0.000 1.025 214 G CA 0.796 45.968 45.100 0.120 0.000 0.769 214 G HN 0.755 nan 8.290 nan 0.000 0.507 215 Q N 0.239 120.086 119.800 0.079 0.000 2.304 215 Q HA 0.361 4.701 4.340 -0.000 0.000 0.260 215 Q C 1.248 177.227 176.000 -0.035 0.000 0.965 215 Q CA 0.255 55.999 55.803 -0.098 0.000 0.898 215 Q CB 0.556 29.196 28.738 -0.163 0.000 1.196 215 Q HN 0.432 nan 8.270 nan 0.000 0.402 216 D N 4.162 124.565 120.400 0.004 0.000 2.324 216 D HA -0.001 4.639 4.640 -0.000 0.000 0.212 216 D C 0.219 176.523 176.300 0.005 0.000 0.984 216 D CA 0.472 54.491 54.000 0.030 0.000 0.885 216 D CB 0.342 41.190 40.800 0.080 0.000 0.996 216 D HN 0.634 nan 8.370 nan 0.000 0.505 217 R N -1.374 119.133 120.500 0.011 0.000 2.799 217 R HA 0.731 5.071 4.340 -0.000 0.000 0.270 217 R C -0.115 176.143 176.300 -0.071 0.000 1.010 217 R CA -0.950 55.129 56.100 -0.035 0.000 0.916 217 R CB 0.705 30.979 30.300 -0.044 0.000 1.228 217 R HN -0.035 nan 8.270 nan 0.000 0.469 218 R N 0.850 121.271 120.500 -0.132 0.000 2.566 218 R HA 0.003 4.343 4.340 -0.000 0.000 0.273 218 R C -0.168 176.028 176.300 -0.174 0.000 0.981 218 R CA 1.230 57.156 56.100 -0.290 0.000 1.091 218 R CB -1.432 28.585 30.300 -0.471 0.000 0.924 218 R HN 0.866 nan 8.270 nan 0.000 0.411 219 Y N -3.048 117.236 120.300 -0.027 0.000 4.894 219 Y HA -0.244 4.305 4.550 -0.000 0.000 0.270 219 Y C 0.579 176.490 175.900 0.017 0.000 0.930 219 Y CA 1.778 59.890 58.100 0.020 0.000 1.814 219 Y CB -2.201 36.287 38.460 0.047 0.000 1.235 219 Y HN 1.002 nan 8.280 nan 0.000 0.480 220 H N 1.347 120.332 119.070 -0.142 0.000 2.744 220 H HA 0.437 4.993 4.556 -0.000 0.000 0.339 220 H C -0.888 174.256 175.328 -0.307 0.000 1.004 220 H CA -0.446 55.536 56.048 -0.110 0.000 1.257 220 H CB 0.856 30.607 29.762 -0.019 0.000 1.552 220 H HN 0.286 nan 8.280 nan 0.000 0.522 221 H N 7.197 126.065 119.070 -0.337 0.000 2.587 221 H HA 0.149 4.705 4.556 -0.000 0.000 0.325 221 H C 1.204 176.384 175.328 -0.246 0.000 1.012 221 H CA -0.353 55.587 56.048 -0.180 0.000 1.213 221 H CB 2.174 31.886 29.762 -0.084 0.000 1.431 221 H HN 0.676 nan 8.280 nan 0.000 0.492 222 I N 0.133 120.679 120.570 -0.040 0.000 3.854 222 I HA 0.213 4.383 4.170 -0.000 0.000 0.312 222 I C 0.542 176.667 176.117 0.013 0.000 1.273 222 I CA -0.012 61.276 61.300 -0.021 0.000 1.298 222 I CB 0.355 38.383 38.000 0.047 0.000 1.071 222 I HN 0.241 nan 8.210 nan 0.000 0.428 223 R N 0.048 120.568 120.500 0.033 0.000 2.799 223 R HA 0.677 5.017 4.340 -0.000 0.000 0.270 223 R C -1.295 175.028 176.300 0.039 0.000 1.010 223 R CA -0.917 55.199 56.100 0.028 0.000 0.916 223 R CB 1.393 31.705 30.300 0.021 0.000 1.228 223 R HN -0.153 nan 8.270 nan 0.000 0.469 224 V N 1.689 121.617 119.914 0.023 0.000 2.529 224 V HA 0.391 4.511 4.120 -0.000 0.000 0.292 224 V C 0.675 176.786 176.094 0.027 0.000 1.028 224 V CA 1.062 63.376 62.300 0.023 0.000 1.074 224 V CB 0.609 32.437 31.823 0.008 0.000 0.958 224 V HN 0.909 nan 8.190 nan 0.000 0.481 225 G N 3.657 112.485 108.800 0.046 0.000 3.262 225 G HA2 0.850 4.810 3.960 -0.000 0.000 0.229 225 G HA3 0.850 4.810 3.960 -0.000 0.000 0.229 225 G C -0.689 174.202 174.900 -0.015 0.000 1.280 225 G CA 0.046 45.156 45.100 0.017 0.000 0.951 225 G HN 1.072 nan 8.290 nan 0.000 0.589 226 V N -2.871 116.966 119.914 -0.128 0.000 3.181 226 V HA 0.738 4.857 4.120 -0.000 0.000 0.307 226 V C -1.293 174.498 176.094 -0.504 0.000 1.310 226 V CA -1.301 60.883 62.300 -0.193 0.000 1.067 226 V CB 1.873 33.632 31.823 -0.106 0.000 1.081 226 V HN 0.658 nan 8.190 nan 0.000 0.453 227 N N 1.297 119.772 118.700 -0.375 0.000 2.546 227 N HA 0.529 5.268 4.740 -0.000 0.000 0.238 227 N C -1.081 174.348 175.510 -0.135 0.000 0.984 227 N CA 0.258 53.118 53.050 -0.317 0.000 0.935 227 N CB 1.161 39.583 38.487 -0.108 0.000 1.122 227 N HN 0.914 nan 8.380 nan 0.000 0.510 228 S N 3.814 119.442 115.700 -0.121 0.000 2.721 228 S HA 0.535 5.004 4.470 -0.000 0.000 0.264 228 S C -1.006 173.566 174.600 -0.046 0.000 1.161 228 S CA -0.676 57.486 58.200 -0.064 0.000 1.113 228 S CB 0.171 63.334 63.200 -0.061 0.000 1.079 228 S HN 0.574 nan 8.310 nan 0.000 0.479 229 R N 2.008 122.496 120.500 -0.020 0.000 2.725 229 R HA 0.498 4.838 4.340 -0.000 0.000 0.277 229 R C -1.500 174.808 176.300 0.014 0.000 0.987 229 R CA -0.994 55.102 56.100 -0.006 0.000 0.901 229 R CB 1.739 32.041 30.300 0.004 0.000 1.207 229 R HN 0.461 nan 8.270 nan 0.000 0.463 230 L N 2.680 123.915 121.223 0.020 0.000 2.278 230 L HA 0.210 4.550 4.340 -0.000 0.000 0.287 230 L C -0.648 176.241 176.870 0.033 0.000 1.072 230 L CA -0.088 54.774 54.840 0.037 0.000 0.819 230 L CB 0.567 42.655 42.059 0.048 0.000 1.176 230 L HN 0.441 nan 8.230 nan 0.000 0.435 231 D N 3.238 123.662 120.400 0.041 0.000 2.472 231 D HA -0.025 4.615 4.640 -0.000 0.000 0.237 231 D C 1.260 177.590 176.300 0.050 0.000 1.141 231 D CA 0.332 54.365 54.000 0.055 0.000 0.875 231 D CB 1.039 41.874 40.800 0.057 0.000 1.192 231 D HN 0.662 nan 8.370 nan 0.000 0.450 232 T N 1.979 116.580 114.554 0.078 0.000 2.699 232 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 232 T C 2.140 176.873 174.700 0.056 0.000 1.036 232 T CA 0.837 62.980 62.100 0.072 0.000 1.147 232 T CB -0.145 68.791 68.868 0.114 0.000 0.862 232 T HN 0.325 nan 8.240 nan 0.000 0.446 233 L N 0.758 122.029 121.223 0.080 0.000 2.042 233 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 233 L C 3.009 179.873 176.870 -0.010 0.000 1.076 233 L CA 1.146 56.014 54.840 0.047 0.000 0.749 233 L CB -0.515 41.587 42.059 0.071 0.000 0.893 233 L HN 0.204 nan 8.230 nan 0.000 0.432 234 Q N -0.534 119.257 119.800 -0.015 0.000 2.167 234 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 234 Q C 2.398 178.319 176.000 -0.132 0.000 0.970 234 Q CA 1.525 57.286 55.803 -0.070 0.000 0.855 234 Q CB -0.367 28.353 28.738 -0.030 0.000 0.911 234 Q HN 0.546 nan 8.270 nan 0.000 0.438 235 A N 1.030 123.794 122.820 -0.092 0.000 1.898 235 A HA -0.018 4.301 4.320 -0.000 0.000 0.216 235 A C 2.327 179.836 177.584 -0.125 0.000 1.181 235 A CA 1.686 53.650 52.037 -0.122 0.000 0.620 235 A CB -0.583 18.377 19.000 -0.067 0.000 0.819 235 A HN 0.341 nan 8.150 nan 0.000 0.442 236 A N 0.007 122.778 122.820 -0.082 0.000 1.902 236 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 236 A C 2.092 179.600 177.584 -0.126 0.000 1.181 236 A CA 1.529 53.521 52.037 -0.075 0.000 0.623 236 A CB -0.613 18.365 19.000 -0.037 0.000 0.818 236 A HN 0.484 nan 8.150 nan 0.000 0.443 237 I N -0.541 119.924 120.570 -0.174 0.000 2.286 237 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 237 I C 2.237 178.154 176.117 -0.334 0.000 1.115 237 I CA 1.082 62.205 61.300 -0.296 0.000 1.392 237 I CB -0.217 37.522 38.000 -0.434 0.000 1.065 237 I HN 0.264 nan 8.210 nan 0.000 0.418 238 L N -0.188 120.841 121.223 -0.324 0.000 2.291 238 L HA -0.139 4.200 4.340 -0.000 0.000 0.214 238 L C 2.359 179.060 176.870 -0.281 0.000 1.120 238 L CA 0.704 55.318 54.840 -0.377 0.000 0.799 238 L CB -0.253 41.490 42.059 -0.527 0.000 0.925 238 L HN 0.250 nan 8.230 nan 0.000 0.446 239 L N 0.191 121.296 121.223 -0.198 0.000 1.994 239 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 239 L C -0.185 176.633 176.870 -0.087 0.000 1.071 239 L CA 1.443 56.208 54.840 -0.125 0.000 0.745 239 L CB -1.724 40.286 42.059 -0.082 0.000 0.892 239 L HN 0.229 nan 8.230 nan 0.000 0.431 240 P HA -0.137 nan 4.420 nan 0.000 0.223 240 P C 1.201 178.479 177.300 -0.036 0.000 1.151 240 P CA 1.306 64.379 63.100 -0.045 0.000 0.787 240 P CB 0.057 31.730 31.700 -0.046 0.000 0.788 241 K N -0.398 119.946 120.400 -0.093 0.000 2.002 241 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 241 K C 2.108 178.692 176.600 -0.027 0.000 1.048 241 K CA 0.970 57.211 56.287 -0.077 0.000 0.930 241 K CB -0.844 31.545 32.500 -0.185 0.000 0.714 241 K HN 0.025 nan 8.250 nan 0.000 0.438 242 L N 1.888 123.055 121.223 -0.094 0.000 2.083 242 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 242 L C 2.115 179.050 176.870 0.109 0.000 1.083 242 L CA 1.775 56.594 54.840 -0.035 0.000 0.752 242 L CB -0.359 41.633 42.059 -0.111 0.000 0.899 242 L HN 0.202 nan 8.230 nan 0.000 0.433 243 E N -0.101 120.144 120.200 0.076 0.000 2.118 243 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 243 E C 1.949 178.630 176.600 0.134 0.000 0.992 243 E CA 1.792 58.253 56.400 0.101 0.000 0.804 243 E CB -0.242 29.494 29.700 0.060 0.000 0.741 243 E HN 0.781 nan 8.360 nan 0.000 0.458 244 I N -2.185 118.473 120.570 0.145 0.000 3.875 244 I HA 0.141 4.311 4.170 -0.000 0.000 0.329 244 I C 1.528 177.776 176.117 0.219 0.000 1.295 244 I CA -0.278 61.119 61.300 0.162 0.000 1.129 244 I CB 0.020 38.113 38.000 0.155 0.000 1.008 244 I HN -0.049 nan 8.210 nan 0.000 0.413 245 F N 2.553 122.546 119.950 0.072 0.000 2.163 245 F HA -0.020 4.507 4.527 0.000 0.000 0.297 245 F C 2.402 178.273 175.800 0.118 0.000 1.094 245 F CA 1.541 59.584 58.000 0.071 0.000 1.290 245 F CB -0.085 38.917 39.000 0.004 0.000 1.017 245 F HN 0.040 nan 8.300 nan 0.000 0.483 246 E N 0.538 120.746 120.200 0.012 0.000 2.077 246 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 246 E C 2.202 178.749 176.600 -0.089 0.000 0.989 246 E CA 1.352 57.714 56.400 -0.063 0.000 0.800 246 E CB -0.472 29.281 29.700 0.089 0.000 0.746 246 E HN 0.626 nan 8.360 nan 0.000 0.452 247 E N 0.617 120.809 120.200 -0.014 0.000 2.153 247 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 247 E C 1.722 178.286 176.600 -0.059 0.000 0.988 247 E CA 0.984 57.375 56.400 -0.015 0.000 0.811 247 E CB 0.124 29.846 29.700 0.036 0.000 0.746 247 E HN 0.295 nan 8.360 nan 0.000 0.466 248 E N 0.222 120.385 120.200 -0.062 0.000 2.072 248 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 248 E C 2.242 178.760 176.600 -0.138 0.000 0.982 248 E CA 0.933 57.278 56.400 -0.093 0.000 0.803 248 E CB -0.035 29.706 29.700 0.068 0.000 0.755 248 E HN 0.387 nan 8.360 nan 0.000 0.453 249 I N 1.363 121.785 120.570 -0.247 0.000 2.163 249 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 249 I C 2.625 178.688 176.117 -0.090 0.000 1.085 249 I CA 1.127 62.311 61.300 -0.192 0.000 1.347 249 I CB -0.502 37.323 38.000 -0.292 0.000 1.044 249 I HN 0.073 nan 8.210 nan 0.000 0.408 250 A N 0.909 123.671 122.820 -0.097 0.000 1.902 250 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 250 A C 2.184 179.722 177.584 -0.077 0.000 1.181 250 A CA 1.388 53.385 52.037 -0.067 0.000 0.623 250 A CB -0.645 18.320 19.000 -0.059 0.000 0.818 250 A HN 0.280 nan 8.150 nan 0.000 0.443 251 L N -0.196 120.961 121.223 -0.109 0.000 2.012 251 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 251 L C 2.577 179.357 176.870 -0.150 0.000 1.073 251 L CA 1.866 56.616 54.840 -0.151 0.000 0.748 251 L CB -1.152 40.762 42.059 -0.241 0.000 0.891 251 L HN 0.377 nan 8.230 nan 0.000 0.431 252 R N -1.077 119.356 120.500 -0.111 0.000 2.105 252 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 252 R C 2.176 178.426 176.300 -0.082 0.000 1.135 252 R CA 1.021 57.079 56.100 -0.071 0.000 0.967 252 R CB -0.239 30.097 30.300 0.061 0.000 0.861 252 R HN 0.445 nan 8.270 nan 0.000 0.442 253 Q N 0.858 120.650 119.800 -0.014 0.000 2.096 253 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 253 Q C 1.855 177.804 176.000 -0.084 0.000 0.982 253 Q CA 1.479 57.287 55.803 0.009 0.000 0.850 253 Q CB -0.157 28.602 28.738 0.035 0.000 0.901 253 Q HN 0.375 nan 8.270 nan 0.000 0.422 254 K N 0.112 120.448 120.400 -0.107 0.000 2.057 254 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 254 K C 2.247 178.725 176.600 -0.202 0.000 1.049 254 K CA 1.162 57.370 56.287 -0.131 0.000 0.931 254 K CB -0.099 32.330 32.500 -0.119 0.000 0.714 254 K HN 0.001 nan 8.250 nan 0.000 0.440 255 V N 1.545 121.304 119.914 -0.259 0.000 2.287 255 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 255 V C 2.419 178.251 176.094 -0.437 0.000 1.053 255 V CA 2.127 64.196 62.300 -0.384 0.000 1.027 255 V CB -0.779 30.810 31.823 -0.389 0.000 0.646 255 V HN 0.360 nan 8.190 nan 0.000 0.447 256 A N 0.007 122.583 122.820 -0.405 0.000 1.908 256 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 256 A C 2.416 179.909 177.584 -0.152 0.000 1.181 256 A CA 2.243 54.026 52.037 -0.422 0.000 0.627 256 A CB -0.843 17.611 19.000 -0.910 0.000 0.818 256 A HN 0.597 nan 8.150 nan 0.000 0.445 257 A N -0.531 122.218 122.820 -0.119 0.000 1.933 257 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 257 A C 1.955 179.502 177.584 -0.062 0.000 1.175 257 A CA 1.570 53.581 52.037 -0.043 0.000 0.628 257 A CB -0.457 18.518 19.000 -0.041 0.000 0.814 257 A HN 0.636 nan 8.150 nan 0.000 0.444 258 E N -1.204 118.907 120.200 -0.149 0.000 2.047 258 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 258 E C 1.815 178.328 176.600 -0.146 0.000 0.987 258 E CA 1.336 57.630 56.400 -0.176 0.000 0.799 258 E CB -0.323 29.212 29.700 -0.275 0.000 0.752 258 E HN 0.826 nan 8.360 nan 0.000 0.449 259 Y N 1.455 121.611 120.300 -0.240 0.000 2.081 259 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 259 Y C 2.367 178.231 175.900 -0.060 0.000 1.163 259 Y CA 1.017 58.963 58.100 -0.257 0.000 1.135 259 Y CB -0.041 37.998 38.460 -0.701 0.000 0.970 259 Y HN 0.053 nan 8.280 nan 0.000 0.498 260 D N -0.044 120.467 120.400 0.185 0.000 2.104 260 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 260 D C 2.030 178.396 176.300 0.110 0.000 0.994 260 D CA 1.122 55.233 54.000 0.185 0.000 0.830 260 D CB -0.603 40.292 40.800 0.160 0.000 0.959 260 D HN 0.169 nan 8.370 nan 0.000 0.452 261 L N 0.409 121.668 121.223 0.061 0.000 2.017 261 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 261 L C 2.314 179.209 176.870 0.042 0.000 1.073 261 L CA 1.733 56.596 54.840 0.038 0.000 0.745 261 L CB -0.995 41.069 42.059 0.009 0.000 0.894 261 L HN -0.035 nan 8.230 nan 0.000 0.432 262 S N -1.186 114.541 115.700 0.044 0.000 2.345 262 S HA -0.114 4.356 4.470 -0.000 0.000 0.220 262 S C 2.024 176.665 174.600 0.068 0.000 1.031 262 S CA 1.383 59.610 58.200 0.046 0.000 0.996 262 S CB -0.334 62.889 63.200 0.038 0.000 0.882 262 S HN 0.456 nan 8.310 nan 0.000 0.445 263 L N 0.815 122.098 121.223 0.101 0.000 2.109 263 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 263 L C 2.691 179.613 176.870 0.085 0.000 1.086 263 L CA 1.183 56.084 54.840 0.102 0.000 0.760 263 L CB -0.479 41.663 42.059 0.138 0.000 0.910 263 L HN 0.271 nan 8.230 nan 0.000 0.437 264 K N 0.018 120.471 120.400 0.089 0.000 2.097 264 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 264 K C 2.140 178.772 176.600 0.054 0.000 1.049 264 K CA 1.282 57.613 56.287 0.073 0.000 0.933 264 K CB -0.145 32.401 32.500 0.076 0.000 0.717 264 K HN 0.401 nan 8.250 nan 0.000 0.442 265 Q N 0.172 120.001 119.800 0.049 0.000 2.112 265 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 265 Q C 1.504 177.525 176.000 0.035 0.000 0.987 265 Q CA 1.376 57.201 55.803 0.037 0.000 0.858 265 Q CB 0.058 28.814 28.738 0.031 0.000 0.905 265 Q HN 0.123 nan 8.270 nan 0.000 0.420 266 V N -0.622 119.316 119.914 0.040 0.000 3.342 266 V HA 0.211 4.331 4.120 -0.000 0.000 0.322 266 V C 0.986 177.102 176.094 0.036 0.000 1.370 266 V CA 0.626 62.947 62.300 0.035 0.000 1.170 266 V CB 0.021 31.866 31.823 0.036 0.000 1.101 266 V HN 0.557 nan 8.190 nan 0.000 0.442 267 G N 1.205 110.029 108.800 0.039 0.000 2.155 267 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 267 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 267 G C 0.099 175.024 174.900 0.041 0.000 0.983 267 G CA 0.183 45.306 45.100 0.037 0.000 0.676 267 G HN 0.531 nan 8.290 nan 0.000 0.528 268 I N 1.769 122.369 120.570 0.050 0.000 2.396 268 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 268 I C 1.426 177.581 176.117 0.064 0.000 1.056 268 I CA 0.135 61.467 61.300 0.054 0.000 1.365 268 I CB 1.176 39.212 38.000 0.060 0.000 1.407 268 I HN 0.134 nan 8.210 nan 0.000 0.509 269 G N 5.014 113.848 108.800 0.056 0.000 2.346 269 G HA2 0.281 4.241 3.960 -0.000 0.000 0.275 269 G HA3 0.281 4.241 3.960 -0.000 0.000 0.275 269 G C 0.345 175.284 174.900 0.065 0.000 1.190 269 G CA -0.366 44.771 45.100 0.061 0.000 1.015 269 G HN 0.658 nan 8.290 nan 0.000 0.441 270 T N 1.531 116.134 114.554 0.082 0.000 2.899 270 T HA 0.547 4.897 4.350 -0.000 0.000 0.284 270 T C -2.341 172.373 174.700 0.024 0.000 1.004 270 T CA -1.760 60.374 62.100 0.057 0.000 1.043 270 T CB 1.800 70.760 68.868 0.152 0.000 1.013 270 T HN 0.281 nan 8.240 nan 0.000 0.518 271 P HA 0.127 nan 4.420 nan 0.000 0.261 271 P C -0.765 176.610 177.300 0.125 0.000 1.203 271 P CA -0.329 62.770 63.100 -0.000 0.000 0.767 271 P CB -0.209 31.378 31.700 -0.189 0.000 0.785 272 F N 5.548 125.519 119.950 0.035 0.000 2.506 272 F HA 0.189 4.716 4.527 -0.000 0.000 0.371 272 F C 0.054 175.881 175.800 0.044 0.000 1.078 272 F CA -0.134 57.882 58.000 0.027 0.000 1.195 272 F CB 0.241 39.229 39.000 -0.019 0.000 1.099 272 F HN 0.154 nan 8.300 nan 0.000 0.548 273 I N 6.230 126.498 120.570 -0.503 0.000 2.362 273 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 273 I C 0.051 175.811 176.117 -0.595 0.000 0.994 273 I CA -0.847 60.245 61.300 -0.347 0.000 1.158 273 I CB 1.184 39.081 38.000 -0.171 0.000 1.315 273 I HN 0.534 nan 8.210 nan 0.000 0.451 274 E N 4.132 124.165 120.200 -0.277 0.000 2.481 274 E HA -0.010 4.340 4.350 -0.000 0.000 0.263 274 E C 1.349 177.859 176.600 -0.150 0.000 0.992 274 E CA 0.064 56.382 56.400 -0.137 0.000 0.938 274 E CB 1.796 31.549 29.700 0.088 0.000 0.933 274 E HN 0.557 nan 8.360 nan 0.000 0.453 275 V N 0.705 120.549 119.914 -0.116 0.000 2.594 275 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 275 V C 0.852 176.899 176.094 -0.078 0.000 1.069 275 V CA 1.824 64.065 62.300 -0.099 0.000 1.082 275 V CB -0.541 31.247 31.823 -0.057 0.000 0.680 275 V HN 0.474 nan 8.190 nan 0.000 0.469 276 N N 0.739 119.391 118.700 -0.080 0.000 2.321 276 N HA 0.229 4.969 4.740 -0.000 0.000 0.242 276 N C -0.423 175.022 175.510 -0.108 0.000 1.141 276 N CA -0.191 52.799 53.050 -0.100 0.000 0.864 276 N CB 0.060 38.469 38.487 -0.130 0.000 1.100 276 N HN 0.470 nan 8.380 nan 0.000 0.510 277 N N 0.625 119.285 118.700 -0.067 0.000 2.370 277 N HA 0.457 5.196 4.740 -0.000 0.000 0.303 277 N C -0.924 174.568 175.510 -0.030 0.000 1.103 277 N CA -0.372 52.664 53.050 -0.022 0.000 0.848 277 N CB 1.773 40.277 38.487 0.029 0.000 1.235 277 N HN 0.002 nan 8.380 nan 0.000 0.496 278 I N 0.395 120.956 120.570 -0.015 0.000 2.389 278 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 278 I C 0.201 176.296 176.117 -0.036 0.000 0.999 278 I CA -0.600 60.688 61.300 -0.020 0.000 1.129 278 I CB 1.618 39.607 38.000 -0.018 0.000 1.288 278 I HN 0.285 nan 8.210 nan 0.000 0.444 279 S N 4.291 119.923 115.700 -0.115 0.000 2.578 279 S HA 0.339 4.809 4.470 -0.000 0.000 0.283 279 S C 0.881 175.401 174.600 -0.132 0.000 1.195 279 S CA -0.766 57.296 58.200 -0.230 0.000 1.050 279 S CB 1.592 64.414 63.200 -0.629 0.000 1.012 279 S HN 0.480 nan 8.310 nan 0.000 0.511 280 V N 2.310 122.215 119.914 -0.014 0.000 3.649 280 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 280 V C -0.060 176.190 176.094 0.260 0.000 1.281 280 V CA -0.051 62.333 62.300 0.140 0.000 1.143 280 V CB -2.116 29.832 31.823 0.209 0.000 0.892 280 V HN 0.984 nan 8.190 nan 0.000 0.441 281 Y N 0.147 120.542 120.300 0.160 0.000 3.078 281 Y HA -0.289 4.261 4.550 -0.000 0.000 0.202 281 Y C 1.810 177.808 175.900 0.164 0.000 1.322 281 Y CA 0.233 58.437 58.100 0.174 0.000 1.118 281 Y CB -1.817 36.754 38.460 0.184 0.000 1.343 281 Y HN 0.393 nan 8.280 nan 0.000 0.499 282 A N -0.562 122.414 122.820 0.260 0.000 1.948 282 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 282 A C 1.279 178.980 177.584 0.194 0.000 1.177 282 A CA 1.886 54.056 52.037 0.222 0.000 0.636 282 A CB -0.020 19.098 19.000 0.197 0.000 0.815 282 A HN 0.487 nan 8.150 nan 0.000 0.449 283 Q N -3.094 116.838 119.800 0.221 0.000 2.451 283 Q HA 0.477 4.817 4.340 -0.000 0.000 0.281 283 Q C -1.836 174.267 176.000 0.172 0.000 1.099 283 Q CA -0.570 55.309 55.803 0.126 0.000 0.806 283 Q CB 1.731 30.458 28.738 -0.019 0.000 1.419 283 Q HN 0.390 nan 8.270 nan 0.000 0.427 284 Y N 0.645 120.937 120.300 -0.013 0.000 2.388 284 Y HA 0.373 4.923 4.550 -0.000 0.000 0.328 284 Y C -0.924 174.876 175.900 -0.167 0.000 0.963 284 Y CA -0.170 57.924 58.100 -0.010 0.000 1.240 284 Y CB 1.235 39.640 38.460 -0.090 0.000 1.118 284 Y HN 0.369 nan 8.280 nan 0.000 0.484 285 T N 6.771 121.036 114.554 -0.481 0.000 2.772 285 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 285 T C -0.368 174.159 174.700 -0.289 0.000 0.994 285 T CA -0.601 61.221 62.100 -0.463 0.000 0.951 285 T CB 0.485 68.779 68.868 -0.957 0.000 0.933 285 T HN 0.529 nan 8.240 nan 0.000 0.447 286 V N 1.742 121.566 119.914 -0.150 0.000 3.093 286 V HA 0.709 4.828 4.120 -0.000 0.000 0.320 286 V C -0.220 175.882 176.094 0.012 0.000 1.093 286 V CA -1.419 60.855 62.300 -0.044 0.000 1.016 286 V CB 1.388 33.207 31.823 -0.007 0.000 1.096 286 V HN 0.699 nan 8.190 nan 0.000 0.452 287 R N 2.084 122.616 120.500 0.052 0.000 2.346 287 R HA 0.673 5.013 4.340 -0.000 0.000 0.311 287 R C -1.096 175.224 176.300 0.034 0.000 0.983 287 R CA -0.711 55.423 56.100 0.058 0.000 0.880 287 R CB 1.591 31.937 30.300 0.076 0.000 1.100 287 R HN 0.628 nan 8.270 nan 0.000 0.453 288 M N 2.261 121.876 119.600 0.026 0.000 2.259 288 M HA 0.180 4.659 4.480 -0.000 0.000 0.304 288 M C 0.097 176.408 176.300 0.017 0.000 1.019 288 M CA -0.673 54.638 55.300 0.020 0.000 0.922 288 M CB 1.860 34.469 32.600 0.014 0.000 1.600 288 M HN 0.465 nan 8.290 nan 0.000 0.433 289 D N 1.545 121.954 120.400 0.015 0.000 2.097 289 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 289 D C 0.631 176.937 176.300 0.010 0.000 0.984 289 D CA 1.620 55.627 54.000 0.012 0.000 0.826 289 D CB 0.329 41.135 40.800 0.011 0.000 0.973 289 D HN 0.485 nan 8.370 nan 0.000 0.460 290 N N 0.274 118.980 118.700 0.010 0.000 2.761 290 N HA 0.072 4.811 4.740 -0.000 0.000 0.317 290 N C 0.892 176.406 175.510 0.006 0.000 1.546 290 N CA -0.167 52.888 53.050 0.008 0.000 1.015 290 N CB 0.179 38.670 38.487 0.007 0.000 1.343 290 N HN -0.071 nan 8.380 nan 0.000 0.504 291 R N 0.295 120.799 120.500 0.006 0.000 2.119 291 R HA -0.269 4.071 4.340 -0.000 0.000 0.246 291 R C 1.808 178.107 176.300 -0.002 0.000 1.146 291 R CA 2.434 58.535 56.100 0.003 0.000 0.962 291 R CB -0.046 30.255 30.300 0.002 0.000 0.863 291 R HN 0.490 nan 8.270 nan 0.000 0.442 292 E N -0.013 120.186 120.200 -0.002 0.000 2.058 292 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 292 E C 1.799 178.397 176.600 -0.003 0.000 0.997 292 E CA 1.729 58.126 56.400 -0.005 0.000 0.801 292 E CB -1.042 28.656 29.700 -0.002 0.000 0.746 292 E HN 0.520 nan 8.360 nan 0.000 0.450 293 S N -0.684 115.016 115.700 0.001 0.000 2.406 293 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 293 S C 2.241 176.844 174.600 0.005 0.000 1.020 293 S CA 1.251 59.452 58.200 0.003 0.000 0.965 293 S CB -0.358 62.844 63.200 0.005 0.000 0.798 293 S HN 0.404 nan 8.310 nan 0.000 0.488 294 V N 2.017 121.934 119.914 0.006 0.000 2.295 294 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 294 V C 2.704 178.803 176.094 0.008 0.000 1.049 294 V CA 2.072 64.378 62.300 0.009 0.000 1.024 294 V CB -0.852 30.978 31.823 0.011 0.000 0.648 294 V HN 0.552 nan 8.190 nan 0.000 0.447 295 Q N -0.295 119.505 119.800 -0.000 0.000 2.050 295 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 295 Q C 2.481 178.480 176.000 -0.002 0.000 0.980 295 Q CA 1.849 57.648 55.803 -0.006 0.000 0.840 295 Q CB -0.430 28.294 28.738 -0.024 0.000 0.898 295 Q HN 0.679 nan 8.270 nan 0.000 0.424 296 A N 0.513 123.332 122.820 -0.002 0.000 1.865 296 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 296 A C 2.234 179.823 177.584 0.008 0.000 1.191 296 A CA 1.895 53.932 52.037 0.001 0.000 0.623 296 A CB -0.940 18.061 19.000 0.001 0.000 0.826 296 A HN 0.326 nan 8.150 nan 0.000 0.444 297 S N -0.598 115.108 115.700 0.010 0.000 2.359 297 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 297 S C 1.943 176.554 174.600 0.019 0.000 1.035 297 S CA 1.564 59.773 58.200 0.014 0.000 1.018 297 S CB -0.465 62.744 63.200 0.015 0.000 0.876 297 S HN 0.469 nan 8.310 nan 0.000 0.448 298 L N 1.002 122.238 121.223 0.022 0.000 2.056 298 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 298 L C 2.733 179.624 176.870 0.034 0.000 1.078 298 L CA 1.581 56.441 54.840 0.033 0.000 0.749 298 L CB -0.627 41.456 42.059 0.040 0.000 0.901 298 L HN 0.393 nan 8.230 nan 0.000 0.433 299 K N 0.591 121.005 120.400 0.024 0.000 2.026 299 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 299 K C 2.132 178.745 176.600 0.022 0.000 1.048 299 K CA 1.379 57.680 56.287 0.022 0.000 0.929 299 K CB -0.057 32.449 32.500 0.009 0.000 0.713 299 K HN 0.232 nan 8.250 nan 0.000 0.439 300 A N 1.019 123.849 122.820 0.017 0.000 1.948 300 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 300 A C 2.065 179.661 177.584 0.020 0.000 1.177 300 A CA 2.016 54.063 52.037 0.016 0.000 0.636 300 A CB -0.635 18.373 19.000 0.013 0.000 0.815 300 A HN 0.477 nan 8.150 nan 0.000 0.449 301 A N -1.733 121.101 122.820 0.024 0.000 2.327 301 A HA 0.444 4.764 4.320 -0.000 0.000 0.228 301 A C 1.613 179.217 177.584 0.033 0.000 1.275 301 A CA 0.995 53.049 52.037 0.027 0.000 0.875 301 A CB -1.172 17.845 19.000 0.029 0.000 0.925 301 A HN 1.944 nan 8.150 nan 0.000 0.493 302 G N -1.506 107.315 108.800 0.035 0.000 2.143 302 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 302 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 302 G C 0.032 174.968 174.900 0.060 0.000 0.991 302 G CA 0.283 45.408 45.100 0.042 0.000 0.689 302 G HN 0.922 nan 8.290 nan 0.000 0.522 303 V N 2.500 122.453 119.914 0.065 0.000 2.326 303 V HA 0.473 4.593 4.120 -0.000 0.000 0.281 303 V C -1.563 174.592 176.094 0.102 0.000 1.015 303 V CA -1.568 60.787 62.300 0.092 0.000 0.823 303 V CB 1.821 33.697 31.823 0.089 0.000 1.009 303 V HN 0.228 nan 8.190 nan 0.000 0.436 304 P HA 0.414 nan 4.420 nan 0.000 0.278 304 P C -0.310 177.101 177.300 0.185 0.000 1.238 304 P CA 0.114 63.293 63.100 0.131 0.000 0.794 304 P CB 1.440 33.248 31.700 0.180 0.000 0.955 305 T N -1.293 113.257 114.554 -0.006 0.000 2.804 305 T HA 0.870 5.220 4.350 -0.000 0.000 0.290 305 T C -0.940 173.469 174.700 -0.485 0.000 1.099 305 T CA -0.913 61.147 62.100 -0.067 0.000 1.011 305 T CB 1.626 70.494 68.868 -0.001 0.000 1.291 305 T HN 0.582 nan 8.240 nan 0.000 0.523 306 A N 0.040 122.575 122.820 -0.476 0.000 2.606 306 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 306 A C -1.537 175.807 177.584 -0.400 0.000 1.082 306 A CA -0.835 50.855 52.037 -0.579 0.000 0.685 306 A CB 1.653 20.105 19.000 -0.913 0.000 1.284 306 A HN 1.094 nan 8.150 nan 0.000 0.408 307 V N 1.953 121.555 119.914 -0.520 0.000 2.349 307 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 307 V C -1.142 174.618 176.094 -0.557 0.000 1.014 307 V CA -0.267 61.815 62.300 -0.363 0.000 0.826 307 V CB 0.659 32.374 31.823 -0.179 0.000 1.009 307 V HN 0.852 nan 8.190 nan 0.000 0.431 308 H N 4.634 123.570 119.070 -0.224 0.000 2.786 308 H HA 0.668 5.224 4.556 -0.000 0.000 0.284 308 H C -1.387 173.645 175.328 -0.493 0.000 1.104 308 H CA -0.349 55.287 56.048 -0.688 0.000 1.339 308 H CB 0.699 29.973 29.762 -0.814 0.000 1.427 308 H HN 0.630 nan 8.280 nan 0.000 0.497 309 Y N 1.777 122.189 120.300 0.187 0.000 2.470 309 Y HA 0.226 4.776 4.550 -0.000 0.000 0.341 309 Y C -1.929 174.066 175.900 0.158 0.000 1.021 309 Y CA -2.569 55.581 58.100 0.084 0.000 1.025 309 Y CB 2.068 40.490 38.460 -0.064 0.000 1.266 309 Y HN 0.380 nan 8.280 nan 0.000 0.448 310 P HA 0.033 nan 4.420 nan 0.000 0.225 310 P C -0.111 177.279 177.300 0.151 0.000 1.156 310 P CA 1.282 64.473 63.100 0.152 0.000 0.787 310 P CB 1.221 32.964 31.700 0.071 0.000 0.802 311 I N 2.017 122.677 120.570 0.149 0.000 2.418 311 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 311 I C -2.396 173.764 176.117 0.072 0.000 1.008 311 I CA -2.892 58.462 61.300 0.090 0.000 1.104 311 I CB 2.513 40.534 38.000 0.035 0.000 1.264 311 I HN -0.206 nan 8.210 nan 0.000 0.438 312 P HA 0.213 nan 4.420 nan 0.000 0.278 312 P C 0.529 177.739 177.300 -0.150 0.000 1.266 312 P CA -0.564 62.546 63.100 0.017 0.000 0.807 312 P CB 1.411 33.182 31.700 0.118 0.000 1.094 313 L N 1.113 122.163 121.223 -0.288 0.000 2.042 313 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 313 L C 2.196 178.837 176.870 -0.381 0.000 1.076 313 L CA 1.868 56.494 54.840 -0.356 0.000 0.749 313 L CB -1.761 40.049 42.059 -0.416 0.000 0.893 313 L HN 0.522 nan 8.230 nan 0.000 0.432 314 N N -0.294 118.064 118.700 -0.570 0.000 2.519 314 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 314 N C 1.181 176.622 175.510 -0.115 0.000 1.062 314 N CA 0.966 53.809 53.050 -0.346 0.000 0.910 314 N CB -0.195 38.102 38.487 -0.317 0.000 0.958 314 N HN 0.426 nan 8.380 nan 0.000 0.445 315 K N -0.366 119.971 120.400 -0.105 0.000 2.374 315 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 315 K C -0.049 176.526 176.600 -0.040 0.000 1.040 315 K CA -0.234 56.024 56.287 -0.047 0.000 1.085 315 K CB 0.614 33.097 32.500 -0.028 0.000 0.873 315 K HN 0.111 nan 8.250 nan 0.000 0.539 316 Q N 1.224 120.988 119.800 -0.060 0.000 2.295 316 Q HA 0.090 4.430 4.340 -0.000 0.000 0.259 316 Q C -2.029 173.954 176.000 -0.028 0.000 0.976 316 Q CA -1.669 54.103 55.803 -0.052 0.000 0.923 316 Q CB 1.099 29.785 28.738 -0.086 0.000 1.185 316 Q HN -0.052 nan 8.270 nan 0.000 0.410 317 P HA -0.236 nan 4.420 nan 0.000 0.217 317 P C 0.950 178.244 177.300 -0.010 0.000 1.151 317 P CA 1.892 64.985 63.100 -0.012 0.000 0.849 317 P CB 0.247 31.940 31.700 -0.012 0.000 0.787 318 A N -0.394 122.413 122.820 -0.022 0.000 1.869 318 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 318 A C 1.744 179.324 177.584 -0.006 0.000 1.203 318 A CA 2.922 54.945 52.037 -0.023 0.000 0.638 318 A CB -1.529 17.445 19.000 -0.044 0.000 0.831 318 A HN 0.227 nan 8.150 nan 0.000 0.450 319 V N -4.456 115.465 119.914 0.011 0.000 2.909 319 V HA 0.718 4.838 4.120 -0.000 0.000 0.362 319 V C 0.504 176.676 176.094 0.131 0.000 1.356 319 V CA -0.530 61.807 62.300 0.061 0.000 1.195 319 V CB -0.952 30.920 31.823 0.083 0.000 1.256 319 V HN 0.747 nan 8.190 nan 0.000 0.567 320 A N 0.687 123.550 122.820 0.072 0.000 2.483 320 A HA 0.468 4.788 4.320 -0.000 0.000 0.238 320 A C 0.051 177.711 177.584 0.126 0.000 1.070 320 A CA 0.639 52.719 52.037 0.072 0.000 0.770 320 A CB 0.277 19.294 19.000 0.027 0.000 1.008 320 A HN 0.594 nan 8.150 nan 0.000 0.497 321 D N 0.970 121.453 120.400 0.139 0.000 2.336 321 D HA 0.449 5.089 4.640 -0.000 0.000 0.248 321 D C 0.928 177.274 176.300 0.076 0.000 1.326 321 D CA 0.402 54.486 54.000 0.140 0.000 0.973 321 D CB 0.832 41.797 40.800 0.275 0.000 1.255 321 D HN 0.626 nan 8.370 nan 0.000 0.558 322 E N 2.821 123.048 120.200 0.045 0.000 2.204 322 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 322 E C 1.413 178.029 176.600 0.025 0.000 0.989 322 E CA 1.077 57.492 56.400 0.026 0.000 0.824 322 E CB -0.285 29.425 29.700 0.017 0.000 0.756 322 E HN 0.454 nan 8.360 nan 0.000 0.477 323 K N -0.498 119.921 120.400 0.031 0.000 2.361 323 K HA 0.364 4.683 4.320 -0.000 0.000 0.196 323 K C 1.150 177.769 176.600 0.032 0.000 1.039 323 K CA 0.319 56.621 56.287 0.025 0.000 1.001 323 K CB 0.421 32.932 32.500 0.018 0.000 0.795 323 K HN 0.354 nan 8.250 nan 0.000 0.495 324 A N 2.263 125.115 122.820 0.054 0.000 2.546 324 A HA 0.229 4.549 4.320 -0.000 0.000 0.243 324 A C 0.178 177.786 177.584 0.040 0.000 1.063 324 A CA 0.232 52.309 52.037 0.067 0.000 0.757 324 A CB -0.171 18.911 19.000 0.137 0.000 0.991 324 A HN 0.296 nan 8.150 nan 0.000 0.503 325 K N 3.078 123.497 120.400 0.031 0.000 2.263 325 K HA 0.578 4.898 4.320 -0.000 0.000 0.282 325 K C -0.571 176.038 176.600 0.016 0.000 1.089 325 K CA -0.116 56.181 56.287 0.016 0.000 0.907 325 K CB -0.265 32.241 32.500 0.009 0.000 1.148 325 K HN 0.732 nan 8.250 nan 0.000 0.470 326 L N 4.202 125.429 121.223 0.007 0.000 2.625 326 L HA 0.238 4.578 4.340 -0.000 0.000 0.255 326 L C -1.601 175.261 176.870 -0.014 0.000 1.493 326 L CA -1.552 53.288 54.840 0.001 0.000 0.796 326 L CB 1.887 43.946 42.059 0.000 0.000 1.064 326 L HN 0.461 nan 8.230 nan 0.000 0.516 327 P HA -0.131 nan 4.420 nan 0.000 0.217 327 P C 1.661 178.935 177.300 -0.043 0.000 1.150 327 P CA 1.059 64.144 63.100 -0.026 0.000 0.832 327 P CB 0.509 32.194 31.700 -0.024 0.000 0.787 328 V N 0.850 120.733 119.914 -0.052 0.000 2.261 328 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 328 V C 2.926 178.945 176.094 -0.126 0.000 1.047 328 V CA 2.568 64.819 62.300 -0.082 0.000 1.015 328 V CB -2.062 29.713 31.823 -0.081 0.000 0.642 328 V HN 0.160 nan 8.190 nan 0.000 0.446 329 G N -0.328 108.409 108.800 -0.105 0.000 2.440 329 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 329 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 329 G C 1.215 176.042 174.900 -0.122 0.000 1.154 329 G CA 1.119 46.125 45.100 -0.157 0.000 0.767 329 G HN 0.510 nan 8.290 nan 0.000 0.552 330 D N 0.155 120.528 120.400 -0.046 0.000 2.097 330 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 330 D C 2.234 178.516 176.300 -0.030 0.000 0.989 330 D CA 1.038 55.029 54.000 -0.015 0.000 0.827 330 D CB -0.174 40.618 40.800 -0.013 0.000 0.966 330 D HN 0.375 nan 8.370 nan 0.000 0.456 331 K N 0.449 120.815 120.400 -0.057 0.000 2.025 331 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 331 K C 2.050 178.611 176.600 -0.064 0.000 1.049 331 K CA 1.137 57.395 56.287 -0.049 0.000 0.933 331 K CB -0.070 32.401 32.500 -0.048 0.000 0.714 331 K HN 0.026 nan 8.250 nan 0.000 0.438 332 A N 1.327 124.055 122.820 -0.152 0.000 1.892 332 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 332 A C 2.354 179.867 177.584 -0.117 0.000 1.188 332 A CA 2.182 54.096 52.037 -0.205 0.000 0.631 332 A CB -1.019 17.640 19.000 -0.569 0.000 0.822 332 A HN 0.508 nan 8.150 nan 0.000 0.447 333 A N -0.472 122.316 122.820 -0.054 0.000 1.948 333 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 333 A C 2.413 180.074 177.584 0.128 0.000 1.177 333 A CA 2.780 54.954 52.037 0.229 0.000 0.636 333 A CB -1.404 17.749 19.000 0.255 0.000 0.815 333 A HN 0.911 nan 8.150 nan 0.000 0.449 334 T N -3.300 111.289 114.554 0.058 0.000 3.023 334 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 334 T C 1.639 176.359 174.700 0.033 0.000 1.093 334 T CA 1.309 63.433 62.100 0.040 0.000 1.129 334 T CB -0.129 68.751 68.868 0.021 0.000 0.899 334 T HN 0.646 nan 8.240 nan 0.000 0.491 335 Q N 1.014 120.835 119.800 0.034 0.000 2.378 335 Q HA 0.292 4.632 4.340 -0.000 0.000 0.229 335 Q C 0.789 176.811 176.000 0.037 0.000 0.882 335 Q CA -0.073 55.749 55.803 0.033 0.000 0.936 335 Q CB 0.607 29.366 28.738 0.034 0.000 1.092 335 Q HN 0.610 nan 8.270 nan 0.000 0.535 336 V N -0.136 119.807 119.914 0.049 0.000 2.655 336 V HA 0.294 4.414 4.120 -0.000 0.000 0.300 336 V C -0.246 175.840 176.094 -0.014 0.000 1.044 336 V CA -0.128 62.181 62.300 0.016 0.000 1.095 336 V CB 0.624 32.469 31.823 0.038 0.000 0.952 336 V HN 0.193 nan 8.190 nan 0.000 0.485 337 M N 4.181 123.751 119.600 -0.049 0.000 2.324 337 M HA 0.511 4.991 4.480 -0.000 0.000 0.288 337 M C -0.829 175.445 176.300 -0.043 0.000 1.097 337 M CA -0.156 55.118 55.300 -0.043 0.000 0.928 337 M CB 2.323 34.913 32.600 -0.017 0.000 1.648 337 M HN 0.835 nan 8.290 nan 0.000 0.460 338 S N 3.990 119.702 115.700 0.019 0.000 2.462 338 S HA 0.613 5.083 4.470 -0.000 0.000 0.294 338 S C -0.705 174.083 174.600 0.313 0.000 1.144 338 S CA -0.692 57.593 58.200 0.142 0.000 1.088 338 S CB 1.083 64.480 63.200 0.328 0.000 1.009 338 S HN 0.514 nan 8.310 nan 0.000 0.484 339 L N 4.009 125.353 121.223 0.201 0.000 2.439 339 L HA 0.497 4.837 4.340 -0.000 0.000 0.259 339 L C -2.216 174.710 176.870 0.092 0.000 1.129 339 L CA -2.194 52.732 54.840 0.143 0.000 0.803 339 L CB -0.414 41.543 42.059 -0.170 0.000 1.161 339 L HN 0.342 nan 8.230 nan 0.000 0.462 340 P HA 0.142 nan 4.420 nan 0.000 0.264 340 P C -0.879 176.354 177.300 -0.112 0.000 1.193 340 P CA 0.106 63.133 63.100 -0.123 0.000 0.763 340 P CB 0.405 32.165 31.700 0.099 0.000 0.810 341 M N 4.833 124.290 119.600 -0.239 0.000 2.182 341 M HA 0.391 4.871 4.480 -0.000 0.000 0.266 341 M C -1.653 174.632 176.300 -0.026 0.000 0.989 341 M CA -0.361 54.874 55.300 -0.109 0.000 1.003 341 M CB 0.623 33.231 32.600 0.012 0.000 1.812 341 M HN 0.555 nan 8.290 nan 0.000 0.472 342 H N 2.813 121.852 119.070 -0.053 0.000 3.014 342 H HA 0.684 5.240 4.556 -0.000 0.000 0.337 342 H C -2.998 172.283 175.328 -0.079 0.000 1.320 342 H CA -1.608 54.433 56.048 -0.012 0.000 1.128 342 H CB 0.207 29.998 29.762 0.048 0.000 1.862 342 H HN 0.299 nan 8.280 nan 0.000 0.536 343 P HA -0.034 nan 4.420 nan 0.000 0.226 343 P C -0.137 176.845 177.300 -0.530 0.000 1.153 343 P CA 1.150 64.007 63.100 -0.404 0.000 0.777 343 P CB 0.009 31.317 31.700 -0.655 0.000 0.794 344 Y N -1.734 118.646 120.300 0.134 0.000 2.555 344 Y HA 0.295 4.845 4.550 -0.000 0.000 0.259 344 Y C 0.779 176.690 175.900 0.019 0.000 1.179 344 Y CA -0.928 57.239 58.100 0.112 0.000 1.230 344 Y CB -0.097 38.470 38.460 0.177 0.000 1.146 344 Y HN -0.163 nan 8.280 nan 0.000 0.526 345 L N 3.240 124.330 121.223 -0.222 0.000 2.385 345 L HA 0.174 4.514 4.340 -0.000 0.000 0.281 345 L C -0.046 176.700 176.870 -0.207 0.000 1.106 345 L CA -0.454 54.191 54.840 -0.324 0.000 0.856 345 L CB -0.258 41.416 42.059 -0.641 0.000 1.186 345 L HN 0.220 nan 8.230 nan 0.000 0.453 346 D N 1.422 121.756 120.400 -0.110 0.000 2.423 346 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 346 D C 0.952 177.167 176.300 -0.141 0.000 1.174 346 D CA -0.368 53.573 54.000 -0.098 0.000 1.008 346 D CB 0.394 41.172 40.800 -0.036 0.000 1.101 346 D HN 0.476 nan 8.370 nan 0.000 0.516 347 T N -0.577 113.904 114.554 -0.120 0.000 2.867 347 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 347 T C 1.910 176.547 174.700 -0.106 0.000 1.057 347 T CA 1.354 63.376 62.100 -0.131 0.000 1.136 347 T CB -0.478 68.330 68.868 -0.100 0.000 0.874 347 T HN 0.552 nan 8.240 nan 0.000 0.466 348 A N 1.642 124.419 122.820 -0.072 0.000 1.883 348 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 348 A C 2.622 180.173 177.584 -0.054 0.000 1.186 348 A CA 2.023 54.030 52.037 -0.050 0.000 0.624 348 A CB -0.971 18.012 19.000 -0.030 0.000 0.822 348 A HN 0.445 nan 8.150 nan 0.000 0.444 349 S N -0.222 115.440 115.700 -0.063 0.000 2.382 349 S HA -0.095 4.374 4.470 -0.000 0.000 0.228 349 S C 1.765 176.312 174.600 -0.088 0.000 1.027 349 S CA 1.462 59.629 58.200 -0.055 0.000 0.991 349 S CB -0.510 62.662 63.200 -0.047 0.000 0.823 349 S HN 0.542 nan 8.310 nan 0.000 0.469 350 I N 2.000 122.464 120.570 -0.176 0.000 2.252 350 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 350 I C 2.913 178.955 176.117 -0.124 0.000 1.102 350 I CA 1.494 62.633 61.300 -0.268 0.000 1.385 350 I CB -0.578 37.138 38.000 -0.474 0.000 1.064 350 I HN 0.308 nan 8.210 nan 0.000 0.414 351 K N 1.258 121.603 120.400 -0.091 0.000 2.097 351 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 351 K C 1.820 178.414 176.600 -0.010 0.000 1.049 351 K CA 1.592 57.853 56.287 -0.042 0.000 0.933 351 K CB -1.207 31.269 32.500 -0.040 0.000 0.717 351 K HN 0.345 nan 8.250 nan 0.000 0.442 352 I N 0.145 120.710 120.570 -0.009 0.000 2.179 352 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 352 I C 2.246 178.384 176.117 0.035 0.000 1.088 352 I CA 1.363 62.670 61.300 0.013 0.000 1.357 352 I CB -0.111 37.896 38.000 0.013 0.000 1.051 352 I HN 0.206 nan 8.210 nan 0.000 0.409 353 I N 0.003 120.603 120.570 0.050 0.000 3.334 353 I HA -0.172 3.998 4.170 -0.000 0.000 0.282 353 I C 1.046 177.239 176.117 0.126 0.000 1.313 353 I CA 0.266 61.628 61.300 0.103 0.000 1.396 353 I CB -0.227 37.884 38.000 0.185 0.000 1.054 353 I HN 0.305 nan 8.210 nan 0.000 0.495 354 C N 1.298 120.654 119.300 0.092 0.000 2.404 354 C HA 0.422 4.882 4.460 -0.000 0.000 0.325 354 C C 1.829 176.853 174.990 0.056 0.000 1.363 354 C CA -0.427 58.645 59.018 0.090 0.000 1.775 354 C CB -1.431 26.357 27.740 0.081 0.000 2.254 354 C HN 0.494 nan 8.230 nan 0.000 0.568 355 A N 0.076 122.927 122.820 0.052 0.000 2.532 355 A HA 0.558 4.878 4.320 -0.000 0.000 0.273 355 A C 1.820 179.429 177.584 0.042 0.000 1.342 355 A CA 0.654 52.715 52.037 0.040 0.000 0.929 355 A CB -0.207 18.813 19.000 0.034 0.000 1.051 355 A HN 0.549 nan 8.150 nan 0.000 0.521 356 A N -0.188 122.661 122.820 0.049 0.000 2.119 356 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 356 A C 1.801 179.407 177.584 0.036 0.000 1.153 356 A CA 1.315 53.377 52.037 0.042 0.000 0.692 356 A CB -0.438 18.589 19.000 0.045 0.000 0.799 356 A HN 1.157 nan 8.150 nan 0.000 0.458 357 L N -3.293 117.951 121.223 0.036 0.000 2.529 357 L HA 0.302 4.642 4.340 -0.000 0.000 0.223 357 L C 0.265 177.150 176.870 0.025 0.000 1.113 357 L CA 0.972 55.830 54.840 0.030 0.000 0.861 357 L CB -0.583 41.494 42.059 0.031 0.000 1.012 357 L HN 0.230 nan 8.230 nan 0.000 0.461 358 T N 0.000 114.569 114.554 0.026 0.000 3.816 358 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 358 T CA 0.000 62.113 62.100 0.022 0.000 1.349 358 T CB 0.000 68.879 68.868 0.019 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658