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 1uxi_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAP RKPGMSREDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVKDVQAML MGGHGDEMVP LPRFSTISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKSL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.310 30.300 0.017 0.000 0.687 3 K N 1.983 122.391 120.400 0.014 0.000 2.319 3 K HA 0.111 4.431 4.320 -0.000 0.000 0.265 3 K C -0.243 176.366 176.600 0.016 0.000 1.000 3 K CA 0.118 56.413 56.287 0.015 0.000 0.943 3 K CB 0.715 33.222 32.500 0.012 0.000 0.950 3 K HN 0.438 nan 8.250 nan 0.000 0.485 4 K N 2.942 123.354 120.400 0.020 0.000 2.413 4 K HA 0.364 4.684 4.320 -0.000 0.000 0.257 4 K C -0.930 175.685 176.600 0.025 0.000 0.946 4 K CA -0.413 55.887 56.287 0.023 0.000 0.823 4 K CB 0.629 33.145 32.500 0.027 0.000 1.109 4 K HN 0.453 nan 8.250 nan 0.000 0.427 5 I N 2.876 123.458 120.570 0.021 0.000 2.389 5 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 5 I C -0.490 175.640 176.117 0.022 0.000 0.999 5 I CA -0.663 60.650 61.300 0.022 0.000 1.129 5 I CB 2.085 40.095 38.000 0.016 0.000 1.288 5 I HN 0.471 nan 8.210 nan 0.000 0.444 6 S N 6.898 122.614 115.700 0.027 0.000 2.437 6 S HA 0.602 5.072 4.470 -0.000 0.000 0.305 6 S C -0.231 174.382 174.600 0.021 0.000 1.109 6 S CA -0.459 57.756 58.200 0.025 0.000 1.099 6 S CB 0.996 64.221 63.200 0.041 0.000 1.004 6 S HN 0.361 nan 8.310 nan 0.000 0.475 7 I N 4.355 124.931 120.570 0.009 0.000 2.354 7 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 7 I C -0.668 175.445 176.117 -0.005 0.000 1.007 7 I CA -0.547 60.757 61.300 0.007 0.000 1.167 7 I CB 0.934 38.937 38.000 0.006 0.000 1.320 7 I HN 0.394 nan 8.210 nan 0.000 0.458 8 I N 5.888 126.464 120.570 0.010 0.000 2.291 8 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 8 I C 0.779 176.897 176.117 0.001 0.000 1.064 8 I CA -0.240 61.067 61.300 0.011 0.000 1.269 8 I CB 0.006 38.056 38.000 0.084 0.000 1.418 8 I HN 0.838 nan 8.210 nan 0.000 0.485 9 G N 4.852 113.635 108.800 -0.028 0.000 2.992 9 G HA2 0.107 4.067 3.960 -0.000 0.000 0.677 9 G HA3 0.107 4.067 3.960 -0.000 0.000 0.677 9 G C 0.018 174.893 174.900 -0.042 0.000 1.191 9 G CA -0.371 44.713 45.100 -0.027 0.000 1.178 9 G HN 0.926 nan 8.290 nan 0.000 0.506 10 A N 1.499 124.278 122.820 -0.067 0.000 2.929 10 A HA 0.718 5.038 4.320 -0.000 0.000 0.279 10 A C 1.536 179.041 177.584 -0.132 0.000 1.418 10 A CA 1.236 53.221 52.037 -0.087 0.000 1.035 10 A CB -0.313 18.633 19.000 -0.091 0.000 1.047 10 A HN 1.906 nan 8.150 nan 0.000 0.609 11 G N -0.922 107.807 108.800 -0.118 0.000 2.582 11 G HA2 0.390 4.350 3.960 -0.000 0.000 0.232 11 G HA3 0.390 4.350 3.960 -0.000 0.000 0.232 11 G C 0.614 175.361 174.900 -0.255 0.000 1.458 11 G CA -0.355 44.632 45.100 -0.188 0.000 1.062 11 G HN 0.185 nan 8.290 nan 0.000 0.566 12 F N -0.618 119.209 119.950 -0.204 0.000 2.075 12 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 12 F C 2.954 178.616 175.800 -0.231 0.000 1.113 12 F CA 1.341 59.106 58.000 -0.393 0.000 1.218 12 F CB -0.587 38.070 39.000 -0.571 0.000 0.984 12 F HN 0.005 nan 8.300 nan 0.000 0.472 13 V N -0.368 119.622 119.914 0.126 0.000 2.323 13 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 13 V C 2.680 178.825 176.094 0.084 0.000 1.041 13 V CA 1.852 64.234 62.300 0.137 0.000 1.025 13 V CB -1.599 30.300 31.823 0.126 0.000 0.656 13 V HN 0.460 nan 8.190 nan 0.000 0.451 14 G N 0.763 109.585 108.800 0.036 0.000 2.459 14 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 14 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 14 G C 1.902 176.809 174.900 0.012 0.000 1.183 14 G CA 1.672 46.783 45.100 0.017 0.000 0.776 14 G HN 0.638 nan 8.290 nan 0.000 0.552 15 S N 0.079 115.759 115.700 -0.034 0.000 2.368 15 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 15 S C 2.238 176.852 174.600 0.024 0.000 1.030 15 S CA 2.096 60.273 58.200 -0.039 0.000 0.999 15 S CB -0.937 62.190 63.200 -0.123 0.000 0.844 15 S HN 0.283 nan 8.310 nan 0.000 0.459 16 T N 1.895 116.476 114.554 0.045 0.000 2.915 16 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 16 T C 1.873 176.680 174.700 0.178 0.000 1.071 16 T CA 1.686 63.843 62.100 0.095 0.000 1.132 16 T CB -0.806 68.154 68.868 0.152 0.000 0.878 16 T HN 0.565 nan 8.240 nan 0.000 0.479 17 T N 2.016 116.690 114.554 0.200 0.000 2.777 17 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 17 T C 2.477 177.285 174.700 0.179 0.000 1.040 17 T CA 1.053 63.296 62.100 0.239 0.000 1.141 17 T CB -0.516 68.437 68.868 0.141 0.000 0.868 17 T HN 0.439 nan 8.240 nan 0.000 0.444 18 A N 0.889 123.773 122.820 0.105 0.000 1.940 18 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 18 A C 1.999 179.630 177.584 0.078 0.000 1.176 18 A CA 2.141 54.216 52.037 0.063 0.000 0.631 18 A CB -0.997 18.019 19.000 0.028 0.000 0.814 18 A HN 0.776 nan 8.150 nan 0.000 0.446 19 H N -2.535 116.509 119.070 -0.043 0.000 2.293 19 H HA -0.215 4.341 4.556 -0.000 0.000 0.300 19 H C 2.077 177.342 175.328 -0.106 0.000 1.082 19 H CA 1.609 57.583 56.048 -0.124 0.000 1.308 19 H CB -0.188 29.455 29.762 -0.199 0.000 1.375 19 H HN 0.684 nan 8.280 nan 0.000 0.495 20 W N 0.247 121.574 121.300 0.044 0.000 2.338 20 W HA -0.196 4.464 4.660 -0.000 0.000 0.304 20 W C 2.337 178.820 176.519 -0.061 0.000 1.212 20 W CA -0.070 57.244 57.345 -0.052 0.000 1.264 20 W CB -0.204 29.226 29.460 -0.050 0.000 1.142 20 W HN 0.255 nan 8.180 nan 0.000 0.512 21 L N 0.591 121.926 121.223 0.185 0.000 1.976 21 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 21 L C 2.598 179.419 176.870 -0.081 0.000 1.071 21 L CA 2.299 57.168 54.840 0.047 0.000 0.746 21 L CB -1.804 40.278 42.059 0.038 0.000 0.890 21 L HN 0.020 nan 8.230 nan 0.000 0.432 22 A N -0.590 122.128 122.820 -0.170 0.000 1.915 22 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 22 A C 2.392 179.506 177.584 -0.783 0.000 1.198 22 A CA 2.379 54.142 52.037 -0.456 0.000 0.647 22 A CB -1.125 17.554 19.000 -0.535 0.000 0.825 22 A HN 0.475 nan 8.150 nan 0.000 0.456 23 A N -0.882 121.576 122.820 -0.603 0.000 2.125 23 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 23 A C 1.949 179.433 177.584 -0.166 0.000 1.156 23 A CA 1.699 53.475 52.037 -0.435 0.000 0.671 23 A CB -0.331 18.619 19.000 -0.083 0.000 0.794 23 A HN 0.616 nan 8.150 nan 0.000 0.459 24 K N -0.579 119.751 120.400 -0.117 0.000 2.367 24 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 24 K C -0.454 176.125 176.600 -0.036 0.000 1.027 24 K CA 0.188 56.452 56.287 -0.039 0.000 1.075 24 K CB 0.249 32.742 32.500 -0.011 0.000 0.845 24 K HN 0.496 nan 8.250 nan 0.000 0.529 25 E N 0.934 121.091 120.200 -0.072 0.000 2.210 25 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 25 E C 0.141 176.733 176.600 -0.013 0.000 1.339 25 E CA 0.052 56.436 56.400 -0.027 0.000 0.699 25 E CB -1.511 28.203 29.700 0.024 0.000 1.126 25 E HN 0.376 nan 8.360 nan 0.000 0.355 26 L N -0.782 120.428 121.223 -0.022 0.000 2.529 26 L HA 0.253 4.593 4.340 -0.000 0.000 0.223 26 L C 1.223 178.091 176.870 -0.004 0.000 1.113 26 L CA 0.680 55.514 54.840 -0.009 0.000 0.861 26 L CB 0.371 42.425 42.059 -0.009 0.000 1.012 26 L HN 0.469 nan 8.230 nan 0.000 0.461 27 G N -1.085 107.710 108.800 -0.008 0.000 2.356 27 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.288 27 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.288 27 G C -1.873 173.024 174.900 -0.005 0.000 1.302 27 G CA -0.943 44.156 45.100 -0.001 0.000 0.887 27 G HN -0.146 nan 8.290 nan 0.000 0.521 28 D N 0.048 120.450 120.400 0.004 0.000 2.382 28 D HA 0.488 5.128 4.640 -0.000 0.000 0.245 28 D C 0.269 176.571 176.300 0.004 0.000 1.120 28 D CA 0.601 54.604 54.000 0.005 0.000 0.890 28 D CB 1.343 42.154 40.800 0.019 0.000 1.201 28 D HN 0.430 nan 8.370 nan 0.000 0.433 29 I N 1.281 121.851 120.570 0.000 0.000 2.436 29 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 29 I C -0.537 175.586 176.117 0.011 0.000 1.010 29 I CA -0.925 60.377 61.300 0.002 0.000 1.098 29 I CB 2.056 40.051 38.000 -0.009 0.000 1.266 29 I HN -0.097 nan 8.210 nan 0.000 0.434 30 V N 7.480 127.400 119.914 0.010 0.000 2.378 30 V HA 0.385 4.505 4.120 -0.000 0.000 0.288 30 V C -0.123 175.966 176.094 -0.009 0.000 1.016 30 V CA -0.482 61.821 62.300 0.005 0.000 0.840 30 V CB 1.833 33.660 31.823 0.006 0.000 0.994 30 V HN 0.485 nan 8.190 nan 0.000 0.431 31 L N 6.107 127.319 121.223 -0.018 0.000 2.257 31 L HA 0.561 4.901 4.340 -0.000 0.000 0.290 31 L C -0.400 176.432 176.870 -0.064 0.000 1.044 31 L CA -0.126 54.694 54.840 -0.035 0.000 0.810 31 L CB 1.355 43.395 42.059 -0.031 0.000 1.193 31 L HN 0.517 nan 8.230 nan 0.000 0.425 32 L N 4.018 125.187 121.223 -0.090 0.000 2.334 32 L HA 0.650 4.990 4.340 -0.000 0.000 0.276 32 L C -1.056 175.724 176.870 -0.151 0.000 1.014 32 L CA -0.176 54.570 54.840 -0.158 0.000 0.815 32 L CB 1.757 43.662 42.059 -0.256 0.000 1.268 32 L HN 0.557 nan 8.230 nan 0.000 0.428 33 D N 2.572 122.874 120.400 -0.165 0.000 2.599 33 D HA 0.163 4.803 4.640 -0.000 0.000 0.252 33 D C -0.007 176.219 176.300 -0.123 0.000 1.232 33 D CA -0.474 53.452 54.000 -0.122 0.000 0.819 33 D CB 2.464 43.209 40.800 -0.092 0.000 1.401 33 D HN 0.654 nan 8.370 nan 0.000 0.429 34 I N 1.213 121.737 120.570 -0.077 0.000 3.419 34 I HA 0.070 4.240 4.170 -0.000 0.000 0.286 34 I C -0.217 175.875 176.117 -0.042 0.000 1.268 34 I CA 0.439 61.710 61.300 -0.049 0.000 1.414 34 I CB 0.496 38.491 38.000 -0.008 0.000 1.074 34 I HN 0.057 nan 8.210 nan 0.000 0.457 35 V N 2.659 122.544 119.914 -0.049 0.000 2.407 35 V HA 0.171 4.291 4.120 -0.000 0.000 0.278 35 V C 0.035 176.099 176.094 -0.051 0.000 1.037 35 V CA -0.719 61.555 62.300 -0.044 0.000 0.900 35 V CB 1.124 32.919 31.823 -0.046 0.000 0.983 35 V HN 0.192 nan 8.190 nan 0.000 0.459 36 E N 3.062 123.237 120.200 -0.042 0.000 2.413 36 E HA 0.369 4.719 4.350 -0.000 0.000 0.263 36 E C 1.294 177.868 176.600 -0.043 0.000 1.015 36 E CA 0.854 57.230 56.400 -0.041 0.000 0.916 36 E CB 0.661 30.342 29.700 -0.032 0.000 0.947 36 E HN 0.982 nan 8.360 nan 0.000 0.440 37 G N 1.764 110.537 108.800 -0.045 0.000 2.498 37 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.229 37 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.229 37 G C 1.127 175.995 174.900 -0.053 0.000 1.156 37 G CA 0.494 45.567 45.100 -0.045 0.000 0.680 37 G HN 0.638 nan 8.290 nan 0.000 0.512 38 V N 2.353 122.229 119.914 -0.063 0.000 2.255 38 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 38 V C 0.915 176.962 176.094 -0.079 0.000 1.051 38 V CA 3.458 65.710 62.300 -0.080 0.000 1.018 38 V CB -1.074 30.692 31.823 -0.095 0.000 0.641 38 V HN 0.502 nan 8.190 nan 0.000 0.445 39 P HA -0.131 nan 4.420 nan 0.000 0.217 39 P C 1.601 178.873 177.300 -0.047 0.000 1.151 39 P CA 1.625 64.685 63.100 -0.066 0.000 0.828 39 P CB -0.068 31.590 31.700 -0.071 0.000 0.788 40 Q N 0.266 120.040 119.800 -0.043 0.000 2.096 40 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 40 Q C 2.567 178.551 176.000 -0.027 0.000 0.982 40 Q CA 2.192 57.977 55.803 -0.030 0.000 0.850 40 Q CB -1.595 27.123 28.738 -0.033 0.000 0.901 40 Q HN 0.297 nan 8.270 nan 0.000 0.422 41 G N 0.805 109.582 108.800 -0.038 0.000 2.433 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 41 G C 1.191 176.071 174.900 -0.033 0.000 1.186 41 G CA 0.827 45.905 45.100 -0.038 0.000 0.779 41 G HN 0.256 nan 8.290 nan 0.000 0.543 42 K N 0.676 121.048 120.400 -0.046 0.000 2.097 42 K HA 0.097 4.417 4.320 -0.000 0.000 0.206 42 K C 2.930 179.522 176.600 -0.013 0.000 1.049 42 K CA 0.887 57.147 56.287 -0.046 0.000 0.933 42 K CB -0.209 32.246 32.500 -0.075 0.000 0.717 42 K HN 0.266 nan 8.250 nan 0.000 0.442 43 A N 1.637 124.458 122.820 0.001 0.000 1.865 43 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 43 A C 2.149 179.792 177.584 0.098 0.000 1.191 43 A CA 1.363 53.427 52.037 0.045 0.000 0.623 43 A CB -0.679 18.347 19.000 0.044 0.000 0.826 43 A HN 0.243 nan 8.150 nan 0.000 0.444 44 L N 0.326 121.586 121.223 0.062 0.000 2.012 44 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 44 L C 2.026 178.937 176.870 0.069 0.000 1.073 44 L CA 2.877 57.752 54.840 0.057 0.000 0.748 44 L CB -0.712 41.341 42.059 -0.010 0.000 0.891 44 L HN 0.505 nan 8.230 nan 0.000 0.431 45 D N -0.893 119.524 120.400 0.030 0.000 2.097 45 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 45 D C 2.139 178.459 176.300 0.033 0.000 0.989 45 D CA 1.529 55.538 54.000 0.015 0.000 0.827 45 D CB -0.213 40.579 40.800 -0.013 0.000 0.966 45 D HN 0.304 nan 8.370 nan 0.000 0.456 46 L N -0.314 120.932 121.223 0.038 0.000 2.083 46 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 46 L C 2.097 179.049 176.870 0.135 0.000 1.083 46 L CA 1.530 56.394 54.840 0.040 0.000 0.752 46 L CB -1.163 40.900 42.059 0.008 0.000 0.899 46 L HN 0.091 nan 8.230 nan 0.000 0.433 47 Y N 1.090 121.410 120.300 0.034 0.000 2.128 47 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 47 Y C 2.433 178.318 175.900 -0.026 0.000 1.154 47 Y CA 2.138 60.260 58.100 0.036 0.000 1.149 47 Y CB -0.312 38.157 38.460 0.015 0.000 0.976 47 Y HN 0.411 nan 8.280 nan 0.000 0.505 48 E N -0.732 119.595 120.200 0.213 0.000 2.333 48 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 48 E C 2.017 178.620 176.600 0.006 0.000 1.007 48 E CA 0.613 57.062 56.400 0.082 0.000 0.845 48 E CB -0.190 29.524 29.700 0.023 0.000 0.766 48 E HN 0.507 nan 8.360 nan 0.000 0.507 49 A N 1.220 124.032 122.820 -0.014 0.000 2.123 49 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 49 A C 2.247 179.652 177.584 -0.298 0.000 1.152 49 A CA 0.851 52.835 52.037 -0.088 0.000 0.728 49 A CB -0.260 18.722 19.000 -0.029 0.000 0.814 49 A HN 0.282 nan 8.150 nan 0.000 0.464 50 S N 0.857 116.283 115.700 -0.457 0.000 2.387 50 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 50 S C -0.439 173.803 174.600 -0.597 0.000 1.035 50 S CA 1.640 59.230 58.200 -1.016 0.000 1.014 50 S CB -1.633 61.133 63.200 -0.722 0.000 0.836 50 S HN 0.421 nan 8.310 nan 0.000 0.466 51 P HA 0.116 nan 4.420 nan 0.000 0.221 51 P C 1.283 178.488 177.300 -0.157 0.000 1.150 51 P CA 0.765 63.762 63.100 -0.172 0.000 0.800 51 P CB -0.100 31.546 31.700 -0.091 0.000 0.787 52 I N -0.748 119.722 120.570 -0.167 0.000 2.235 52 I HA -0.130 4.040 4.170 -0.000 0.000 0.241 52 I C 2.173 178.229 176.117 -0.102 0.000 1.085 52 I CA 1.231 62.467 61.300 -0.106 0.000 1.378 52 I CB -0.522 37.433 38.000 -0.075 0.000 1.076 52 I HN -0.147 nan 8.210 nan 0.000 0.415 53 E N 0.878 120.980 120.200 -0.163 0.000 2.274 53 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 53 E C 1.351 177.915 176.600 -0.061 0.000 0.996 53 E CA 0.859 57.231 56.400 -0.047 0.000 0.840 53 E CB -0.154 29.631 29.700 0.141 0.000 0.772 53 E HN 0.545 nan 8.360 nan 0.000 0.491 54 G N 1.871 110.532 108.800 -0.230 0.000 2.248 54 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 54 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 54 G C -0.200 174.675 174.900 -0.042 0.000 1.082 54 G CA 0.433 45.455 45.100 -0.129 0.000 0.863 54 G HN 0.212 nan 8.290 nan 0.000 0.495 55 F N -0.908 119.034 119.950 -0.013 0.000 2.540 55 F HA 0.726 5.253 4.527 -0.000 0.000 0.317 55 F C -0.461 175.308 175.800 -0.050 0.000 1.104 55 F CA -2.854 55.132 58.000 -0.022 0.000 0.913 55 F CB 1.447 40.436 39.000 -0.018 0.000 1.170 55 F HN -0.033 nan 8.300 nan 0.000 0.450 56 D N 3.807 124.321 120.400 0.191 0.000 2.347 56 D HA 0.456 5.096 4.640 -0.000 0.000 0.235 56 D C -0.610 175.751 176.300 0.102 0.000 1.149 56 D CA 0.196 54.249 54.000 0.089 0.000 0.850 56 D CB 1.948 42.780 40.800 0.054 0.000 1.061 56 D HN 0.647 nan 8.370 nan 0.000 0.487 57 V N 0.163 120.084 119.914 0.012 0.000 2.891 57 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 57 V C -0.695 175.231 176.094 -0.280 0.000 1.171 57 V CA -1.231 61.030 62.300 -0.066 0.000 0.943 57 V CB 2.117 33.932 31.823 -0.014 0.000 1.037 57 V HN 0.302 nan 8.190 nan 0.000 0.427 58 R N 2.748 123.167 120.500 -0.135 0.000 2.230 58 R HA 0.688 5.028 4.340 -0.000 0.000 0.337 58 R C -0.989 175.294 176.300 -0.029 0.000 1.063 58 R CA -0.422 55.642 56.100 -0.061 0.000 0.935 58 R CB 1.550 31.883 30.300 0.056 0.000 1.121 58 R HN 0.689 nan 8.270 nan 0.000 0.486 59 V N 2.756 122.647 119.914 -0.039 0.000 2.370 59 V HA 0.407 4.527 4.120 -0.000 0.000 0.283 59 V C 0.363 176.553 176.094 0.161 0.000 1.023 59 V CA -0.679 61.649 62.300 0.048 0.000 0.857 59 V CB 1.434 33.269 31.823 0.020 0.000 0.985 59 V HN 0.841 nan 8.190 nan 0.000 0.443 60 T N 1.378 115.987 114.554 0.092 0.000 2.906 60 T HA 0.844 5.194 4.350 -0.000 0.000 0.295 60 T C -0.091 174.626 174.700 0.028 0.000 1.061 60 T CA -0.495 61.650 62.100 0.076 0.000 1.000 60 T CB 2.097 71.002 68.868 0.062 0.000 1.103 60 T HN 0.905 nan 8.240 nan 0.000 0.486 61 G N -0.309 108.497 108.800 0.010 0.000 2.453 61 G HA2 0.687 4.647 3.960 -0.000 0.000 0.323 61 G HA3 0.687 4.647 3.960 -0.000 0.000 0.323 61 G C -0.924 173.955 174.900 -0.034 0.000 1.198 61 G CA -0.705 44.383 45.100 -0.020 0.000 0.959 61 G HN 0.984 nan 8.290 nan 0.000 0.482 62 T N -1.353 113.164 114.554 -0.060 0.000 2.749 62 T HA 0.383 4.733 4.350 -0.000 0.000 0.310 62 T C -0.447 174.186 174.700 -0.112 0.000 1.496 62 T CA -0.648 61.408 62.100 -0.073 0.000 1.006 62 T CB 1.271 70.099 68.868 -0.067 0.000 1.457 62 T HN 0.412 nan 8.240 nan 0.000 0.497 63 N N 1.095 119.730 118.700 -0.108 0.000 2.170 63 N HA 0.259 4.999 4.740 -0.000 0.000 0.222 63 N C -0.575 174.848 175.510 -0.145 0.000 1.218 63 N CA -0.377 52.593 53.050 -0.133 0.000 0.889 63 N CB 0.533 38.972 38.487 -0.079 0.000 1.083 63 N HN 0.342 nan 8.380 nan 0.000 0.520 64 N N 0.365 118.989 118.700 -0.126 0.000 2.446 64 N HA 0.108 4.848 4.740 -0.000 0.000 0.265 64 N C -0.021 175.442 175.510 -0.080 0.000 0.975 64 N CA -0.252 52.758 53.050 -0.068 0.000 0.928 64 N CB 0.744 39.221 38.487 -0.016 0.000 1.160 64 N HN 0.022 nan 8.380 nan 0.000 0.495 65 Y N 2.441 122.741 120.300 0.001 0.000 2.256 65 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 65 Y C 2.282 178.186 175.900 0.007 0.000 1.155 65 Y CA 1.744 59.845 58.100 0.002 0.000 1.203 65 Y CB -0.223 38.238 38.460 0.000 0.000 0.980 65 Y HN 0.756 nan 8.280 nan 0.000 0.530 66 A N -0.057 122.853 122.820 0.149 0.000 1.997 66 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 66 A C 1.878 179.501 177.584 0.065 0.000 1.172 66 A CA 2.082 54.175 52.037 0.092 0.000 0.645 66 A CB -0.653 18.385 19.000 0.062 0.000 0.813 66 A HN 0.413 nan 8.150 nan 0.000 0.454 67 D N -0.706 119.720 120.400 0.043 0.000 2.378 67 D HA -0.075 4.565 4.640 -0.000 0.000 0.222 67 D C 1.761 178.082 176.300 0.035 0.000 0.980 67 D CA 1.610 55.625 54.000 0.025 0.000 0.907 67 D CB -0.132 40.667 40.800 -0.002 0.000 0.899 67 D HN 0.702 nan 8.370 nan 0.000 0.527 68 T N -2.279 112.312 114.554 0.062 0.000 3.060 68 T HA 0.356 4.705 4.350 -0.000 0.000 0.249 68 T C 1.011 175.757 174.700 0.076 0.000 1.079 68 T CA -0.188 61.956 62.100 0.073 0.000 1.013 68 T CB 0.280 69.218 68.868 0.118 0.000 0.975 68 T HN 0.049 nan 8.240 nan 0.000 0.518 69 A N 2.554 125.417 122.820 0.073 0.000 2.587 69 A HA 0.244 4.564 4.320 -0.000 0.000 0.233 69 A C 0.941 178.557 177.584 0.053 0.000 1.049 69 A CA 0.117 52.192 52.037 0.064 0.000 0.754 69 A CB -0.530 18.501 19.000 0.052 0.000 0.977 69 A HN 0.598 nan 8.150 nan 0.000 0.509 70 N N -0.004 118.727 118.700 0.053 0.000 2.725 70 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 70 N C -0.247 175.290 175.510 0.046 0.000 1.103 70 N CA 1.273 54.349 53.050 0.043 0.000 0.707 70 N CB -1.766 36.739 38.487 0.031 0.000 1.043 70 N HN 0.606 nan 8.380 nan 0.000 0.553 71 S N 0.398 116.133 115.700 0.058 0.000 2.580 71 S HA 0.135 4.605 4.470 -0.000 0.000 0.274 71 S C 1.196 175.830 174.600 0.057 0.000 1.329 71 S CA -0.648 57.584 58.200 0.054 0.000 1.036 71 S CB 1.325 64.561 63.200 0.059 0.000 0.919 71 S HN 0.101 nan 8.310 nan 0.000 0.515 72 D N 0.828 121.255 120.400 0.045 0.000 2.162 72 D HA 0.037 4.677 4.640 -0.000 0.000 0.203 72 D C 0.213 176.545 176.300 0.053 0.000 0.967 72 D CA 1.067 55.093 54.000 0.043 0.000 0.840 72 D CB 0.240 41.058 40.800 0.030 0.000 0.972 72 D HN 0.215 nan 8.370 nan 0.000 0.482 73 V N 1.318 121.261 119.914 0.047 0.000 2.760 73 V HA 0.366 4.486 4.120 -0.000 0.000 0.309 73 V C -0.386 175.732 176.094 0.040 0.000 1.077 73 V CA -0.714 61.613 62.300 0.044 0.000 0.910 73 V CB 2.951 34.792 31.823 0.029 0.000 1.008 73 V HN -0.098 nan 8.190 nan 0.000 0.424 74 I N 4.217 124.807 120.570 0.034 0.000 2.382 74 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 74 I C -0.718 175.401 176.117 0.002 0.000 1.002 74 I CA -0.787 60.525 61.300 0.021 0.000 1.135 74 I CB 2.003 40.009 38.000 0.010 0.000 1.288 74 I HN 0.260 nan 8.210 nan 0.000 0.448 75 V N 7.365 127.283 119.914 0.008 0.000 2.394 75 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 75 V C 0.044 176.139 176.094 0.001 0.000 1.031 75 V CA -0.606 61.695 62.300 0.001 0.000 0.881 75 V CB 1.988 33.817 31.823 0.010 0.000 0.982 75 V HN 0.391 nan 8.190 nan 0.000 0.451 76 V N 4.747 124.655 119.914 -0.011 0.000 2.294 76 V HA 0.369 4.489 4.120 -0.000 0.000 0.272 76 V C 0.599 176.692 176.094 -0.000 0.000 1.027 76 V CA -0.174 62.123 62.300 -0.005 0.000 0.823 76 V CB 1.156 32.964 31.823 -0.024 0.000 1.030 76 V HN 1.030 nan 8.190 nan 0.000 0.457 77 T N -1.166 113.394 114.554 0.010 0.000 3.483 77 T HA 0.126 4.476 4.350 -0.000 0.000 0.258 77 T C 0.891 175.602 174.700 0.018 0.000 1.013 77 T CA 0.244 62.354 62.100 0.017 0.000 1.078 77 T CB 0.355 69.238 68.868 0.025 0.000 1.111 77 T HN 0.603 nan 8.240 nan 0.000 0.538 78 S N -0.481 115.230 115.700 0.019 0.000 2.524 78 S HA 0.420 4.890 4.470 -0.000 0.000 0.215 78 S C 1.289 175.903 174.600 0.024 0.000 0.986 78 S CA -0.237 57.975 58.200 0.020 0.000 0.911 78 S CB -0.080 63.139 63.200 0.031 0.000 0.805 78 S HN 0.739 nan 8.310 nan 0.000 0.501 79 G N 1.236 110.051 108.800 0.026 0.000 2.594 79 G HA2 0.528 4.488 3.960 -0.000 0.000 0.243 79 G HA3 0.528 4.488 3.960 -0.000 0.000 0.243 79 G C 0.059 174.980 174.900 0.035 0.000 1.229 79 G CA -0.239 44.878 45.100 0.028 0.000 0.843 79 G HN 0.646 nan 8.290 nan 0.000 0.578 80 A N 2.839 125.680 122.820 0.033 0.000 2.401 80 A HA 0.617 4.937 4.320 -0.000 0.000 0.259 80 A C -1.416 176.194 177.584 0.044 0.000 1.103 80 A CA -0.999 51.061 52.037 0.038 0.000 0.789 80 A CB 0.367 19.386 19.000 0.031 0.000 1.035 80 A HN 0.605 nan 8.150 nan 0.000 0.491 81 P HA 0.323 nan 4.420 nan 0.000 0.278 81 P C -0.747 176.577 177.300 0.041 0.000 1.266 81 P CA -0.539 62.593 63.100 0.055 0.000 0.807 81 P CB 0.732 32.474 31.700 0.070 0.000 1.094 82 R N 0.240 120.761 120.500 0.034 0.000 2.573 82 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 82 R C -0.398 175.913 176.300 0.019 0.000 1.009 82 R CA -0.813 55.301 56.100 0.024 0.000 1.059 82 R CB 1.080 31.391 30.300 0.019 0.000 1.112 82 R HN 0.322 nan 8.270 nan 0.000 0.517 83 K N 1.397 121.806 120.400 0.015 0.000 2.185 83 K HA 0.426 4.746 4.320 -0.000 0.000 0.240 83 K C -2.314 174.290 176.600 0.007 0.000 0.983 83 K CA -2.213 54.081 56.287 0.011 0.000 0.873 83 K CB 1.308 33.816 32.500 0.013 0.000 1.118 83 K HN 0.513 nan 8.250 nan 0.000 0.441 84 P HA -0.123 nan 4.420 nan 0.000 0.266 84 P C 0.359 177.660 177.300 0.002 0.000 1.186 84 P CA 0.790 63.891 63.100 0.002 0.000 0.767 84 P CB 0.293 31.994 31.700 0.001 0.000 0.820 85 G N 0.905 109.705 108.800 -0.001 0.000 2.179 85 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 85 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 85 G C -0.114 174.786 174.900 -0.000 0.000 1.010 85 G CA 0.463 45.562 45.100 -0.001 0.000 0.736 85 G HN 0.654 nan 8.290 nan 0.000 0.513 86 M N 0.227 119.827 119.600 -0.000 0.000 2.602 86 M HA 0.695 5.175 4.480 -0.000 0.000 0.312 86 M C 0.120 176.419 176.300 -0.002 0.000 1.181 86 M CA -0.667 54.634 55.300 0.001 0.000 0.910 86 M CB 2.064 34.667 32.600 0.005 0.000 1.723 86 M HN 0.265 nan 8.290 nan 0.000 0.459 87 S N 0.857 116.556 115.700 -0.002 0.000 2.593 87 S HA 0.482 4.952 4.470 -0.000 0.000 0.297 87 S C 0.750 175.349 174.600 -0.001 0.000 1.112 87 S CA -0.605 57.591 58.200 -0.006 0.000 1.043 87 S CB 1.412 64.608 63.200 -0.007 0.000 1.054 87 S HN 0.903 nan 8.310 nan 0.000 0.516 88 R N 1.510 122.006 120.500 -0.006 0.000 2.105 88 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 88 R C 1.425 177.734 176.300 0.015 0.000 1.135 88 R CA 1.916 58.021 56.100 0.009 0.000 0.967 88 R CB -0.269 30.036 30.300 0.008 0.000 0.861 88 R HN 0.674 nan 8.270 nan 0.000 0.442 89 E N 0.565 120.770 120.200 0.009 0.000 2.204 89 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 89 E C 1.284 177.890 176.600 0.011 0.000 0.989 89 E CA 0.848 57.255 56.400 0.011 0.000 0.824 89 E CB -0.091 29.613 29.700 0.007 0.000 0.756 89 E HN 0.253 nan 8.360 nan 0.000 0.477 90 D N 0.254 120.659 120.400 0.009 0.000 2.311 90 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 90 D C 1.468 177.775 176.300 0.012 0.000 0.972 90 D CA 0.810 54.815 54.000 0.009 0.000 0.887 90 D CB 0.106 40.911 40.800 0.007 0.000 0.915 90 D HN 0.281 nan 8.370 nan 0.000 0.497 91 L N 0.316 121.548 121.223 0.016 0.000 2.509 91 L HA 0.096 4.436 4.340 -0.000 0.000 0.222 91 L C 2.387 179.268 176.870 0.019 0.000 1.123 91 L CA -0.113 54.738 54.840 0.019 0.000 0.856 91 L CB 0.025 42.099 42.059 0.025 0.000 0.985 91 L HN -0.052 nan 8.230 nan 0.000 0.456 92 I N 0.751 121.331 120.570 0.017 0.000 2.143 92 I HA -0.433 3.737 4.170 -0.000 0.000 0.245 92 I C 2.715 178.841 176.117 0.015 0.000 1.068 92 I CA 1.769 63.078 61.300 0.016 0.000 1.326 92 I CB 0.062 38.070 38.000 0.013 0.000 1.028 92 I HN 0.300 nan 8.210 nan 0.000 0.412 93 K N -0.082 120.326 120.400 0.013 0.000 2.002 93 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 93 K C 1.936 178.543 176.600 0.013 0.000 1.048 93 K CA 1.977 58.271 56.287 0.012 0.000 0.930 93 K CB -0.028 32.478 32.500 0.010 0.000 0.714 93 K HN 0.254 nan 8.250 nan 0.000 0.438 94 V N 1.994 121.916 119.914 0.014 0.000 2.270 94 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 94 V C 1.781 177.884 176.094 0.016 0.000 1.043 94 V CA 1.942 64.251 62.300 0.015 0.000 1.014 94 V CB -0.639 31.194 31.823 0.016 0.000 0.645 94 V HN 0.392 nan 8.190 nan 0.000 0.447 95 N N 0.358 119.069 118.700 0.018 0.000 2.453 95 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 95 N C 1.681 177.199 175.510 0.015 0.000 1.041 95 N CA 1.276 54.337 53.050 0.018 0.000 0.900 95 N CB -0.368 38.132 38.487 0.021 0.000 0.961 95 N HN 0.512 nan 8.380 nan 0.000 0.443 96 A N 0.840 123.669 122.820 0.015 0.000 1.897 96 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 96 A C 1.756 179.346 177.584 0.010 0.000 1.181 96 A CA 1.275 53.321 52.037 0.014 0.000 0.620 96 A CB -0.209 18.801 19.000 0.017 0.000 0.821 96 A HN 0.093 nan 8.150 nan 0.000 0.443 97 D N 0.163 120.569 120.400 0.010 0.000 2.117 97 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 97 D C 1.934 178.238 176.300 0.007 0.000 0.982 97 D CA 1.110 55.115 54.000 0.008 0.000 0.828 97 D CB -0.326 40.479 40.800 0.010 0.000 0.967 97 D HN 0.498 nan 8.370 nan 0.000 0.464 98 I N 1.084 121.662 120.570 0.013 0.000 2.142 98 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 98 I C 2.375 178.499 176.117 0.012 0.000 1.078 98 I CA 1.145 62.456 61.300 0.018 0.000 1.343 98 I CB -0.453 37.560 38.000 0.022 0.000 1.046 98 I HN -0.022 nan 8.210 nan 0.000 0.405 99 T N 0.268 114.824 114.554 0.004 0.000 2.720 99 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 99 T C 1.996 176.679 174.700 -0.028 0.000 1.037 99 T CA 1.558 63.651 62.100 -0.011 0.000 1.144 99 T CB -0.339 68.522 68.868 -0.012 0.000 0.864 99 T HN 0.319 nan 8.240 nan 0.000 0.444 100 R N 0.950 121.437 120.500 -0.021 0.000 2.081 100 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 100 R C 2.591 178.860 176.300 -0.052 0.000 1.131 100 R CA 1.446 57.526 56.100 -0.033 0.000 0.960 100 R CB -0.475 29.815 30.300 -0.017 0.000 0.856 100 R HN 0.365 nan 8.270 nan 0.000 0.436 101 A N 0.515 123.313 122.820 -0.037 0.000 1.877 101 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 101 A C 2.503 180.024 177.584 -0.106 0.000 1.186 101 A CA 1.648 53.655 52.037 -0.050 0.000 0.620 101 A CB -0.978 18.019 19.000 -0.004 0.000 0.822 101 A HN 0.612 nan 8.150 nan 0.000 0.443 102 C N -0.409 118.861 119.300 -0.050 0.000 2.432 102 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 102 C C 2.563 177.453 174.990 -0.167 0.000 1.249 102 C CA 0.698 59.688 59.018 -0.048 0.000 1.725 102 C CB -1.155 26.629 27.740 0.073 0.000 2.028 102 C HN 0.571 nan 8.230 nan 0.000 0.477 103 I N 2.527 123.017 120.570 -0.133 0.000 2.142 103 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 103 I C 2.729 178.732 176.117 -0.190 0.000 1.078 103 I CA 2.372 63.570 61.300 -0.169 0.000 1.343 103 I CB -1.730 36.175 38.000 -0.158 0.000 1.046 103 I HN 0.437 nan 8.210 nan 0.000 0.405 104 S N 0.536 116.138 115.700 -0.164 0.000 2.419 104 S HA -0.236 4.234 4.470 -0.000 0.000 0.235 104 S C 1.755 176.240 174.600 -0.191 0.000 1.019 104 S CA 1.166 59.281 58.200 -0.143 0.000 0.982 104 S CB -0.495 62.640 63.200 -0.108 0.000 0.789 104 S HN 0.596 nan 8.310 nan 0.000 0.490 105 Q N 0.433 120.031 119.800 -0.336 0.000 2.259 105 Q HA 0.359 4.699 4.340 -0.000 0.000 0.201 105 Q C 2.542 178.305 176.000 -0.396 0.000 0.938 105 Q CA 0.794 56.310 55.803 -0.478 0.000 0.872 105 Q CB -0.234 27.900 28.738 -1.006 0.000 0.971 105 Q HN 0.681 nan 8.270 nan 0.000 0.494 106 A N 1.359 123.967 122.820 -0.353 0.000 1.855 106 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 106 A C 2.312 179.877 177.584 -0.033 0.000 1.195 106 A CA 1.215 53.195 52.037 -0.095 0.000 0.610 106 A CB -0.852 18.149 19.000 0.002 0.000 0.837 106 A HN 0.322 nan 8.150 nan 0.000 0.444 107 A N 0.677 123.438 122.820 -0.097 0.000 1.869 107 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 107 A C 0.248 177.958 177.584 0.210 0.000 1.203 107 A CA 2.303 54.314 52.037 -0.044 0.000 0.638 107 A CB -1.991 16.852 19.000 -0.262 0.000 0.831 107 A HN 0.434 nan 8.150 nan 0.000 0.450 108 P HA -0.139 nan 4.420 nan 0.000 0.217 108 P C 1.211 178.564 177.300 0.087 0.000 1.148 108 P CA 1.007 64.168 63.100 0.102 0.000 0.828 108 P CB -0.158 31.563 31.700 0.035 0.000 0.783 109 L N -2.316 118.953 121.223 0.076 0.000 2.395 109 L HA 0.021 4.361 4.340 -0.000 0.000 0.218 109 L C 0.517 177.440 176.870 0.088 0.000 1.130 109 L CA 0.960 55.843 54.840 0.072 0.000 0.826 109 L CB -0.283 41.820 42.059 0.073 0.000 0.941 109 L HN -0.146 nan 8.230 nan 0.000 0.451 110 S N -0.517 115.265 115.700 0.136 0.000 2.300 110 S HA 0.214 4.684 4.470 -0.000 0.000 0.172 110 S C -1.680 173.045 174.600 0.209 0.000 1.484 110 S CA -0.693 57.593 58.200 0.143 0.000 1.265 110 S CB 0.829 64.114 63.200 0.142 0.000 1.313 110 S HN 0.035 nan 8.310 nan 0.000 0.387 111 P HA -0.126 nan 4.420 nan 0.000 0.218 111 P C 0.409 177.486 177.300 -0.372 0.000 1.146 111 P CA 1.238 64.222 63.100 -0.194 0.000 0.813 111 P CB 0.072 31.681 31.700 -0.152 0.000 0.778 112 N N -0.449 118.176 118.700 -0.125 0.000 2.270 112 N HA 0.163 4.903 4.740 -0.000 0.000 0.198 112 N C 0.749 176.264 175.510 0.008 0.000 1.117 112 N CA 0.020 53.011 53.050 -0.099 0.000 0.845 112 N CB 0.195 38.651 38.487 -0.051 0.000 0.980 112 N HN 0.149 nan 8.380 nan 0.000 0.486 113 A N 0.557 123.456 122.820 0.133 0.000 2.322 113 A HA 0.446 4.766 4.320 -0.000 0.000 0.269 113 A C 0.230 177.973 177.584 0.264 0.000 1.094 113 A CA -0.320 51.837 52.037 0.199 0.000 0.807 113 A CB 0.820 19.950 19.000 0.216 0.000 1.047 113 A HN -0.006 nan 8.150 nan 0.000 0.487 114 V N 3.167 123.173 119.914 0.153 0.000 2.383 114 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 114 V C -0.010 176.133 176.094 0.082 0.000 1.036 114 V CA -0.044 62.333 62.300 0.129 0.000 0.889 114 V CB 0.938 32.807 31.823 0.076 0.000 0.985 114 V HN 0.653 nan 8.190 nan 0.000 0.459 115 I N 6.439 127.036 120.570 0.045 0.000 2.325 115 I HA 0.398 4.567 4.170 -0.000 0.000 0.291 115 I C -0.255 175.837 176.117 -0.042 0.000 1.019 115 I CA -0.140 61.133 61.300 -0.045 0.000 1.302 115 I CB 1.117 39.014 38.000 -0.172 0.000 1.401 115 I HN 0.418 nan 8.210 nan 0.000 0.485 116 I N 7.072 127.620 120.570 -0.038 0.000 2.371 116 I HA 0.233 4.403 4.170 -0.000 0.000 0.282 116 I C -0.008 176.075 176.117 -0.056 0.000 1.031 116 I CA -0.599 60.677 61.300 -0.040 0.000 1.180 116 I CB 1.382 39.368 38.000 -0.023 0.000 1.336 116 I HN 0.546 nan 8.210 nan 0.000 0.467 117 M N 6.757 126.307 119.600 -0.083 0.000 2.233 117 M HA 0.238 4.718 4.480 -0.000 0.000 0.350 117 M C -0.052 176.206 176.300 -0.070 0.000 1.176 117 M CA 0.620 55.870 55.300 -0.084 0.000 1.150 117 M CB 1.261 33.789 32.600 -0.119 0.000 1.530 117 M HN 0.421 nan 8.290 nan 0.000 0.459 118 V N 2.305 122.190 119.914 -0.049 0.000 3.251 118 V HA 0.175 4.295 4.120 -0.000 0.000 0.239 118 V C 0.415 176.496 176.094 -0.021 0.000 1.332 118 V CA -0.057 62.217 62.300 -0.043 0.000 1.224 118 V CB -0.413 31.399 31.823 -0.019 0.000 1.004 118 V HN 0.880 nan 8.190 nan 0.000 0.464 119 N N 2.223 120.918 118.700 -0.008 0.000 2.232 119 N HA -0.069 4.671 4.740 -0.000 0.000 0.251 119 N C -0.320 175.202 175.510 0.020 0.000 1.242 119 N CA 0.524 53.580 53.050 0.010 0.000 0.837 119 N CB 0.158 38.648 38.487 0.006 0.000 1.079 119 N HN 0.477 nan 8.380 nan 0.000 0.461 120 N N 1.307 120.032 118.700 0.041 0.000 2.492 120 N HA 0.286 5.026 4.740 -0.000 0.000 0.289 120 N C -2.565 172.971 175.510 0.043 0.000 1.133 120 N CA -1.562 51.524 53.050 0.060 0.000 0.961 120 N CB 1.286 39.823 38.487 0.082 0.000 1.186 120 N HN 0.350 nan 8.380 nan 0.000 0.493 121 P HA -0.053 nan 4.420 nan 0.000 0.276 121 P C 0.781 178.118 177.300 0.062 0.000 1.253 121 P CA -0.190 62.945 63.100 0.060 0.000 0.766 121 P CB 0.889 32.615 31.700 0.044 0.000 0.845 122 L N 4.492 125.764 121.223 0.083 0.000 1.965 122 L HA -0.229 4.111 4.340 -0.000 0.000 0.226 122 L C 1.552 178.444 176.870 0.036 0.000 1.083 122 L CA 2.398 57.261 54.840 0.038 0.000 0.790 122 L CB -1.202 40.864 42.059 0.012 0.000 0.898 122 L HN 0.389 nan 8.230 nan 0.000 0.439 123 D N -0.128 120.320 120.400 0.079 0.000 2.116 123 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 123 D C 2.009 178.402 176.300 0.155 0.000 0.998 123 D CA 1.714 55.795 54.000 0.135 0.000 0.836 123 D CB 0.066 40.966 40.800 0.166 0.000 0.951 123 D HN 0.536 nan 8.370 nan 0.000 0.449 124 A N 1.003 123.888 122.820 0.107 0.000 1.969 124 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 124 A C 2.210 179.853 177.584 0.098 0.000 1.169 124 A CA 1.127 53.219 52.037 0.091 0.000 0.635 124 A CB -0.264 18.759 19.000 0.038 0.000 0.810 124 A HN 0.079 nan 8.150 nan 0.000 0.445 125 M N -0.493 119.136 119.600 0.049 0.000 2.200 125 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 125 M C 2.129 178.406 176.300 -0.039 0.000 1.066 125 M CA 1.782 57.090 55.300 0.014 0.000 1.127 125 M CB -1.864 30.734 32.600 -0.003 0.000 1.379 125 M HN 0.413 nan 8.290 nan 0.000 0.420 126 T N -0.194 114.299 114.554 -0.102 0.000 2.746 126 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 126 T C 1.724 176.180 174.700 -0.406 0.000 1.039 126 T CA 1.313 63.216 62.100 -0.328 0.000 1.142 126 T CB -0.531 68.045 68.868 -0.486 0.000 0.866 126 T HN 0.299 nan 8.240 nan 0.000 0.444 127 Y N 1.675 121.828 120.300 -0.245 0.000 2.165 127 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 127 Y C 2.133 178.055 175.900 0.037 0.000 1.155 127 Y CA 0.921 59.081 58.100 0.099 0.000 1.164 127 Y CB -0.514 38.116 38.460 0.283 0.000 0.978 127 Y HN 0.121 nan 8.280 nan 0.000 0.513 128 L N 0.351 121.719 121.223 0.242 0.000 2.141 128 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 128 L C 2.284 179.154 176.870 0.000 0.000 1.094 128 L CA 1.970 56.894 54.840 0.139 0.000 0.763 128 L CB -1.230 40.883 42.059 0.091 0.000 0.908 128 L HN 0.227 nan 8.230 nan 0.000 0.437 129 A N -0.186 122.589 122.820 -0.076 0.000 1.855 129 A HA -0.044 4.275 4.320 -0.000 0.000 0.215 129 A C 2.495 179.978 177.584 -0.169 0.000 1.191 129 A CA 1.762 53.712 52.037 -0.146 0.000 0.613 129 A CB -1.327 17.559 19.000 -0.191 0.000 0.829 129 A HN 0.552 nan 8.150 nan 0.000 0.442 130 A N -0.388 122.328 122.820 -0.174 0.000 1.917 130 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 130 A C 2.028 179.546 177.584 -0.110 0.000 1.182 130 A CA 2.103 54.068 52.037 -0.120 0.000 0.633 130 A CB -0.636 18.343 19.000 -0.035 0.000 0.819 130 A HN 0.695 nan 8.150 nan 0.000 0.448 131 E N -0.602 119.529 120.200 -0.114 0.000 2.110 131 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 131 E C 1.775 178.352 176.600 -0.038 0.000 0.988 131 E CA 1.422 57.780 56.400 -0.071 0.000 0.804 131 E CB -0.044 29.656 29.700 0.001 0.000 0.745 131 E HN 0.370 nan 8.360 nan 0.000 0.458 132 V N 0.592 120.474 119.914 -0.052 0.000 2.535 132 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 132 V C 2.394 178.447 176.094 -0.067 0.000 1.045 132 V CA 1.524 63.792 62.300 -0.053 0.000 1.058 132 V CB 0.039 31.823 31.823 -0.065 0.000 0.689 132 V HN 0.376 nan 8.190 nan 0.000 0.461 133 S N 0.500 116.125 115.700 -0.125 0.000 2.414 133 S HA 0.098 4.568 4.470 -0.000 0.000 0.227 133 S C 1.845 176.532 174.600 0.145 0.000 1.022 133 S CA 0.977 59.085 58.200 -0.153 0.000 0.958 133 S CB -0.081 62.728 63.200 -0.651 0.000 0.797 133 S HN 1.202 nan 8.310 nan 0.000 0.493 134 G N 0.608 109.467 108.800 0.098 0.000 2.153 134 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 134 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 134 G C -0.101 174.940 174.900 0.235 0.000 0.994 134 G CA 0.275 45.448 45.100 0.123 0.000 0.698 134 G HN 0.436 nan 8.290 nan 0.000 0.521 135 F N 0.639 120.556 119.950 -0.056 0.000 2.403 135 F HA 0.493 5.020 4.527 -0.000 0.000 0.320 135 F C -1.374 174.394 175.800 -0.054 0.000 1.176 135 F CA -2.581 55.392 58.000 -0.045 0.000 1.206 135 F CB 0.096 39.076 39.000 -0.034 0.000 1.235 135 F HN -0.157 nan 8.300 nan 0.000 0.565 136 P HA 0.047 nan 4.420 nan 0.000 0.267 136 P C 0.472 177.813 177.300 0.069 0.000 1.209 136 P CA -0.070 63.049 63.100 0.032 0.000 0.763 136 P CB 0.543 32.242 31.700 -0.002 0.000 0.816 137 K N 3.407 123.808 120.400 0.001 0.000 2.144 137 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 137 K C 1.501 178.182 176.600 0.136 0.000 1.047 137 K CA 1.698 57.998 56.287 0.022 0.000 0.927 137 K CB -0.341 32.071 32.500 -0.147 0.000 0.716 137 K HN 0.637 nan 8.250 nan 0.000 0.454 138 E N 0.541 120.800 120.200 0.098 0.000 2.478 138 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 138 E C 1.065 177.733 176.600 0.114 0.000 1.046 138 E CA 0.739 57.204 56.400 0.108 0.000 0.870 138 E CB -0.065 29.678 29.700 0.071 0.000 0.818 138 E HN 0.252 nan 8.360 nan 0.000 0.527 139 R N 0.623 121.201 120.500 0.130 0.000 2.468 139 R HA 0.271 4.611 4.340 -0.000 0.000 0.280 139 R C -0.431 175.964 176.300 0.159 0.000 0.963 139 R CA -0.032 56.157 56.100 0.149 0.000 1.083 139 R CB 1.271 31.674 30.300 0.172 0.000 1.200 139 R HN -0.067 nan 8.270 nan 0.000 0.541 140 V N 3.387 123.382 119.914 0.135 0.000 2.398 140 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 140 V C -0.200 175.919 176.094 0.043 0.000 1.014 140 V CA -0.754 61.569 62.300 0.039 0.000 0.838 140 V CB 1.386 33.203 31.823 -0.010 0.000 1.018 140 V HN 0.153 nan 8.190 nan 0.000 0.432 141 I N 1.372 121.937 120.570 -0.007 0.000 3.042 141 I HA 1.066 5.236 4.170 -0.000 0.000 0.310 141 I C 0.118 176.191 176.117 -0.074 0.000 1.117 141 I CA -0.900 60.408 61.300 0.014 0.000 1.003 141 I CB 2.661 40.707 38.000 0.077 0.000 1.228 141 I HN 0.542 nan 8.210 nan 0.000 0.443 142 G N 1.872 110.639 108.800 -0.055 0.000 2.495 142 G HA2 0.426 4.386 3.960 -0.000 0.000 0.318 142 G HA3 0.426 4.386 3.960 -0.000 0.000 0.318 142 G C -1.454 173.402 174.900 -0.074 0.000 1.257 142 G CA -0.428 44.622 45.100 -0.083 0.000 0.962 142 G HN 0.630 nan 8.290 nan 0.000 0.483 143 Q N 0.456 120.195 119.800 -0.101 0.000 2.261 143 Q HA 0.631 4.971 4.340 -0.000 0.000 0.252 143 Q C 0.230 176.094 176.000 -0.227 0.000 0.915 143 Q CA 0.395 56.123 55.803 -0.125 0.000 0.915 143 Q CB 1.554 30.229 28.738 -0.106 0.000 1.204 143 Q HN 0.768 nan 8.270 nan 0.000 0.421 144 A N 2.994 125.666 122.820 -0.248 0.000 2.511 144 A HA 0.132 4.452 4.320 -0.000 0.000 0.201 144 A C 1.266 178.736 177.584 -0.189 0.000 1.628 144 A CA 0.652 52.431 52.037 -0.431 0.000 1.578 144 A CB -0.911 17.849 19.000 -0.402 0.000 1.443 144 A HN 0.688 nan 8.150 nan 0.000 0.514 145 G N 0.410 109.144 108.800 -0.111 0.000 2.442 145 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.219 145 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.219 145 G C 1.435 176.301 174.900 -0.056 0.000 1.141 145 G CA 1.918 46.977 45.100 -0.067 0.000 0.763 145 G HN 0.644 nan 8.290 nan 0.000 0.554 146 V N 0.677 120.548 119.914 -0.072 0.000 2.343 146 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 146 V C 2.645 178.697 176.094 -0.070 0.000 1.051 146 V CA 1.686 63.944 62.300 -0.070 0.000 1.036 146 V CB -0.457 31.316 31.823 -0.083 0.000 0.654 146 V HN 0.385 nan 8.190 nan 0.000 0.451 147 L N 0.504 121.683 121.223 -0.072 0.000 1.988 147 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 147 L C 2.200 179.063 176.870 -0.012 0.000 1.071 147 L CA 2.135 56.946 54.840 -0.048 0.000 0.744 147 L CB -1.098 40.940 42.059 -0.036 0.000 0.893 147 L HN 0.280 nan 8.230 nan 0.000 0.433 148 D N 0.263 120.684 120.400 0.036 0.000 2.133 148 D HA -0.246 4.394 4.640 -0.000 0.000 0.192 148 D C 2.105 178.422 176.300 0.029 0.000 1.001 148 D CA 1.865 55.897 54.000 0.054 0.000 0.844 148 D CB -0.304 40.540 40.800 0.073 0.000 0.944 148 D HN 0.551 nan 8.370 nan 0.000 0.447 149 A N 0.867 123.698 122.820 0.018 0.000 1.969 149 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 149 A C 2.311 179.906 177.584 0.018 0.000 1.169 149 A CA 1.899 53.975 52.037 0.064 0.000 0.635 149 A CB -0.479 18.544 19.000 0.038 0.000 0.810 149 A HN 0.244 nan 8.150 nan 0.000 0.445 150 A N 0.060 122.847 122.820 -0.055 0.000 1.877 150 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 150 A C 2.239 179.696 177.584 -0.212 0.000 1.186 150 A CA 1.510 53.475 52.037 -0.120 0.000 0.620 150 A CB -0.462 18.463 19.000 -0.125 0.000 0.822 150 A HN 0.535 nan 8.150 nan 0.000 0.443 151 R N -2.060 118.297 120.500 -0.238 0.000 2.080 151 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 151 R C 2.206 178.051 176.300 -0.758 0.000 1.137 151 R CA 1.859 57.630 56.100 -0.549 0.000 0.943 151 R CB -0.670 29.432 30.300 -0.330 0.000 0.846 151 R HN 0.660 nan 8.270 nan 0.000 0.431 152 Y N 1.777 121.860 120.300 -0.361 0.000 2.114 152 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 152 Y C 2.123 177.939 175.900 -0.140 0.000 1.165 152 Y CA 1.672 59.692 58.100 -0.134 0.000 1.148 152 Y CB -0.200 38.246 38.460 -0.023 0.000 0.972 152 Y HN -0.088 nan 8.280 nan 0.000 0.504 153 R N -1.013 119.322 120.500 -0.275 0.000 2.120 153 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 153 R C 2.182 178.311 176.300 -0.285 0.000 1.123 153 R CA 1.759 57.671 56.100 -0.313 0.000 0.975 153 R CB -0.573 29.621 30.300 -0.176 0.000 0.866 153 R HN 0.302 nan 8.270 nan 0.000 0.446 154 T N 0.854 115.211 114.554 -0.327 0.000 2.701 154 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 154 T C 1.349 175.975 174.700 -0.122 0.000 1.040 154 T CA 1.241 63.184 62.100 -0.262 0.000 1.147 154 T CB -0.229 68.428 68.868 -0.351 0.000 0.865 154 T HN 0.037 nan 8.240 nan 0.000 0.426 155 F N 1.562 121.453 119.950 -0.098 0.000 2.120 155 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 155 F C 2.257 177.976 175.800 -0.133 0.000 1.095 155 F CA 0.104 58.052 58.000 -0.087 0.000 1.249 155 F CB -1.450 37.523 39.000 -0.045 0.000 0.995 155 F HN 0.203 nan 8.300 nan 0.000 0.480 156 I N 0.042 120.572 120.570 -0.067 0.000 2.315 156 I HA -0.029 4.141 4.170 -0.000 0.000 0.248 156 I C 2.206 178.246 176.117 -0.129 0.000 1.117 156 I CA 1.568 62.779 61.300 -0.149 0.000 1.404 156 I CB -1.061 36.739 38.000 -0.334 0.000 1.071 156 I HN -0.049 nan 8.210 nan 0.000 0.419 157 A N 1.006 123.744 122.820 -0.136 0.000 1.902 157 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 157 A C 2.354 179.901 177.584 -0.061 0.000 1.181 157 A CA 2.194 54.159 52.037 -0.120 0.000 0.623 157 A CB -0.743 18.187 19.000 -0.116 0.000 0.818 157 A HN 0.568 nan 8.150 nan 0.000 0.443 158 M N -1.331 118.259 119.600 -0.017 0.000 2.065 158 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 158 M C 2.272 178.578 176.300 0.010 0.000 1.071 158 M CA 2.164 57.472 55.300 0.014 0.000 1.109 158 M CB -0.468 32.171 32.600 0.066 0.000 1.313 158 M HN 0.510 nan 8.290 nan 0.000 0.408 159 E N 0.641 120.850 120.200 0.016 0.000 2.070 159 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 159 E C 1.761 178.372 176.600 0.018 0.000 1.004 159 E CA 2.152 58.561 56.400 0.016 0.000 0.805 159 E CB -0.199 29.513 29.700 0.019 0.000 0.744 159 E HN 0.443 nan 8.360 nan 0.000 0.451 160 A N -0.672 122.147 122.820 -0.001 0.000 2.119 160 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 160 A C 1.691 179.289 177.584 0.023 0.000 1.152 160 A CA 1.054 53.104 52.037 0.023 0.000 0.708 160 A CB -0.679 18.275 19.000 -0.076 0.000 0.805 160 A HN 0.596 nan 8.150 nan 0.000 0.460 161 G N -0.885 107.912 108.800 -0.005 0.000 2.256 161 G HA2 0.018 3.978 3.960 -0.000 0.000 0.272 161 G HA3 0.018 3.978 3.960 -0.000 0.000 0.272 161 G C 0.082 174.974 174.900 -0.014 0.000 1.076 161 G CA 0.637 45.736 45.100 -0.000 0.000 0.882 161 G HN 1.826 nan 8.290 nan 0.000 0.497 162 V N -3.327 116.556 119.914 -0.051 0.000 3.130 162 V HA 0.921 5.041 4.120 -0.000 0.000 0.310 162 V C 0.716 176.766 176.094 -0.075 0.000 1.158 162 V CA -0.349 61.911 62.300 -0.067 0.000 1.029 162 V CB 1.501 33.248 31.823 -0.126 0.000 1.057 162 V HN 1.414 nan 8.190 nan 0.000 0.436 163 S N 0.618 116.280 115.700 -0.064 0.000 2.558 163 S HA 0.125 4.595 4.470 -0.000 0.000 0.288 163 S C 1.133 175.682 174.600 -0.084 0.000 1.318 163 S CA 0.065 58.228 58.200 -0.061 0.000 1.056 163 S CB 1.026 64.198 63.200 -0.047 0.000 0.853 163 S HN 2.059 nan 8.310 nan 0.000 0.505 164 V N 3.216 123.082 119.914 -0.080 0.000 3.241 164 V HA 0.024 4.144 4.120 -0.000 0.000 0.269 164 V C 1.870 177.910 176.094 -0.089 0.000 1.151 164 V CA 1.252 63.493 62.300 -0.097 0.000 1.158 164 V CB -0.973 30.793 31.823 -0.095 0.000 0.764 164 V HN 0.858 nan 8.190 nan 0.000 0.508 165 K N 0.671 121.028 120.400 -0.072 0.000 2.155 165 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 165 K C 1.181 177.744 176.600 -0.062 0.000 1.052 165 K CA 1.460 57.711 56.287 -0.061 0.000 0.948 165 K CB -0.113 32.360 32.500 -0.045 0.000 0.728 165 K HN 0.531 nan 8.250 nan 0.000 0.448 166 D N 0.633 120.989 120.400 -0.075 0.000 2.358 166 D HA 0.031 4.671 4.640 -0.000 0.000 0.224 166 D C -0.512 175.724 176.300 -0.107 0.000 1.123 166 D CA 0.272 54.226 54.000 -0.078 0.000 0.833 166 D CB 0.614 41.368 40.800 -0.077 0.000 0.946 166 D HN -0.120 nan 8.370 nan 0.000 0.505 167 V N 2.066 121.912 119.914 -0.113 0.000 2.409 167 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 167 V C -0.110 175.930 176.094 -0.090 0.000 1.020 167 V CA -0.713 61.508 62.300 -0.132 0.000 0.848 167 V CB 1.701 33.419 31.823 -0.175 0.000 0.990 167 V HN 0.061 nan 8.190 nan 0.000 0.430 168 Q N 3.931 123.697 119.800 -0.057 0.000 2.394 168 Q HA 0.942 5.282 4.340 -0.000 0.000 0.273 168 Q C -0.970 175.054 176.000 0.040 0.000 1.089 168 Q CA -1.052 54.745 55.803 -0.011 0.000 0.812 168 Q CB 3.058 31.800 28.738 0.007 0.000 1.353 168 Q HN 0.774 nan 8.270 nan 0.000 0.438 169 A N 2.250 125.125 122.820 0.091 0.000 2.491 169 A HA 0.553 4.873 4.320 -0.000 0.000 0.293 169 A C -1.411 176.277 177.584 0.173 0.000 1.047 169 A CA -0.681 51.481 52.037 0.209 0.000 0.735 169 A CB 1.800 21.041 19.000 0.401 0.000 1.281 169 A HN 0.750 nan 8.150 nan 0.000 0.398 170 M N 2.023 121.716 119.600 0.156 0.000 2.288 170 M HA 0.812 5.292 4.480 -0.000 0.000 0.334 170 M C -0.967 175.333 176.300 -0.000 0.000 1.150 170 M CA -0.932 54.403 55.300 0.057 0.000 1.118 170 M CB 0.878 33.489 32.600 0.018 0.000 1.501 170 M HN 0.877 nan 8.290 nan 0.000 0.462 171 L N 4.360 125.544 121.223 -0.065 0.000 2.513 171 L HA 0.600 4.940 4.340 -0.000 0.000 0.261 171 L C -1.883 174.898 176.870 -0.148 0.000 0.945 171 L CA -0.275 54.492 54.840 -0.122 0.000 0.848 171 L CB 1.715 43.703 42.059 -0.118 0.000 1.334 171 L HN 0.879 nan 8.230 nan 0.000 0.407 172 M N 2.729 122.216 119.600 -0.187 0.000 2.775 172 M HA 0.880 5.360 4.480 -0.000 0.000 0.296 172 M C 0.231 176.321 176.300 -0.350 0.000 1.248 172 M CA -0.169 54.975 55.300 -0.261 0.000 0.800 172 M CB 2.170 34.602 32.600 -0.280 0.000 1.765 172 M HN 0.836 nan 8.290 nan 0.000 0.472 173 G N -0.142 108.251 108.800 -0.678 0.000 2.655 173 G HA2 0.078 4.038 3.960 -0.000 0.000 0.680 173 G HA3 0.078 4.038 3.960 -0.000 0.000 0.680 173 G C -0.432 173.905 174.900 -0.938 0.000 1.302 173 G CA -0.704 43.738 45.100 -1.096 0.000 0.872 173 G HN 1.116 nan 8.290 nan 0.000 0.540 174 G N -1.421 106.962 108.800 -0.695 0.000 2.569 174 G HA2 0.480 4.440 3.960 -0.000 0.000 0.249 174 G HA3 0.480 4.440 3.960 -0.000 0.000 0.249 174 G C 0.129 174.964 174.900 -0.108 0.000 1.216 174 G CA 0.414 45.356 45.100 -0.263 0.000 0.845 174 G HN 1.334 nan 8.290 nan 0.000 0.568 175 H N 0.171 119.171 119.070 -0.118 0.000 3.045 175 H HA 0.484 5.040 4.556 -0.000 0.000 0.254 175 H C 0.735 176.034 175.328 -0.048 0.000 1.747 175 H CA 0.636 56.636 56.048 -0.080 0.000 1.444 175 H CB -0.456 29.274 29.762 -0.054 0.000 1.778 175 H HN 0.662 nan 8.280 nan 0.000 0.544 176 G N 1.717 110.405 108.800 -0.187 0.000 2.706 176 G HA2 0.035 3.995 3.960 -0.000 0.000 0.307 176 G HA3 0.035 3.995 3.960 -0.000 0.000 0.307 176 G C -0.029 174.793 174.900 -0.130 0.000 1.307 176 G CA -0.530 44.472 45.100 -0.164 0.000 0.790 176 G HN 0.294 nan 8.290 nan 0.000 0.503 177 D N -0.026 120.323 120.400 -0.085 0.000 2.144 177 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 177 D C 1.868 178.140 176.300 -0.047 0.000 0.984 177 D CA 1.145 55.109 54.000 -0.060 0.000 0.834 177 D CB 0.129 40.905 40.800 -0.039 0.000 0.955 177 D HN 0.409 nan 8.370 nan 0.000 0.465 178 E N 0.169 120.347 120.200 -0.036 0.000 2.516 178 E HA -0.000 4.350 4.350 -0.000 0.000 0.199 178 E C 0.873 177.450 176.600 -0.039 0.000 1.069 178 E CA -0.207 56.181 56.400 -0.019 0.000 0.876 178 E CB -0.414 29.293 29.700 0.012 0.000 0.843 178 E HN 0.371 nan 8.360 nan 0.000 0.530 179 M N 0.647 120.204 119.600 -0.071 0.000 2.216 179 M HA -0.095 4.385 4.480 -0.000 0.000 0.317 179 M C -0.683 175.562 176.300 -0.092 0.000 1.015 179 M CA 0.827 56.067 55.300 -0.100 0.000 1.045 179 M CB 0.490 33.031 32.600 -0.098 0.000 1.538 179 M HN -0.165 nan 8.290 nan 0.000 0.440 180 V N 6.684 126.526 119.914 -0.121 0.000 2.383 180 V HA 0.357 4.477 4.120 -0.000 0.000 0.264 180 V C -2.143 173.860 176.094 -0.153 0.000 1.001 180 V CA -1.305 60.929 62.300 -0.110 0.000 0.828 180 V CB 0.476 32.252 31.823 -0.079 0.000 1.069 180 V HN 0.756 nan 8.190 nan 0.000 0.451 181 P HA 0.256 nan 4.420 nan 0.000 0.272 181 P C -0.697 176.453 177.300 -0.251 0.000 1.223 181 P CA -0.097 62.773 63.100 -0.384 0.000 0.784 181 P CB 1.496 32.756 31.700 -0.734 0.000 0.923 182 L N 3.563 124.679 121.223 -0.179 0.000 2.408 182 L HA 0.277 4.617 4.340 -0.000 0.000 0.257 182 L C -1.661 175.286 176.870 0.128 0.000 1.053 182 L CA -1.863 53.011 54.840 0.056 0.000 0.922 182 L CB 1.650 43.853 42.059 0.240 0.000 1.261 182 L HN 0.152 nan 8.230 nan 0.000 0.458 183 P HA -0.173 nan 4.420 nan 0.000 0.217 183 P C 1.556 178.913 177.300 0.096 0.000 1.148 183 P CA 1.126 64.329 63.100 0.172 0.000 0.828 183 P CB 0.162 31.944 31.700 0.136 0.000 0.783 184 R N -1.190 119.316 120.500 0.011 0.000 2.148 184 R HA -0.033 4.307 4.340 -0.000 0.000 0.227 184 R C 0.495 176.568 176.300 -0.380 0.000 1.103 184 R CA 0.980 56.957 56.100 -0.205 0.000 0.983 184 R CB -0.396 29.709 30.300 -0.325 0.000 0.874 184 R HN 0.123 nan 8.270 nan 0.000 0.451 185 F N 0.338 120.326 119.950 0.064 0.000 2.975 185 F HA 0.354 4.881 4.527 -0.000 0.000 0.311 185 F C -0.575 175.278 175.800 0.089 0.000 1.239 185 F CA -0.267 57.771 58.000 0.064 0.000 1.282 185 F CB 0.980 40.008 39.000 0.046 0.000 1.071 185 F HN -0.215 nan 8.300 nan 0.000 0.516 186 S N -0.105 115.704 115.700 0.183 0.000 2.571 186 S HA 0.740 5.210 4.470 -0.000 0.000 0.284 186 S C -0.175 174.481 174.600 0.094 0.000 1.128 186 S CA -0.800 57.508 58.200 0.180 0.000 0.970 186 S CB 2.024 65.388 63.200 0.273 0.000 1.039 186 S HN 0.301 nan 8.310 nan 0.000 0.485 187 T N -0.567 114.018 114.554 0.052 0.000 2.841 187 T HA 0.767 5.117 4.350 -0.000 0.000 0.296 187 T C -1.063 173.607 174.700 -0.051 0.000 1.166 187 T CA -0.781 61.336 62.100 0.027 0.000 1.007 187 T CB 0.928 69.825 68.868 0.048 0.000 1.253 187 T HN 0.459 nan 8.240 nan 0.000 0.511 188 I N 1.661 122.187 120.570 -0.073 0.000 2.448 188 I HA 0.370 4.540 4.170 -0.000 0.000 0.281 188 I C 0.102 176.191 176.117 -0.046 0.000 1.027 188 I CA -0.756 60.433 61.300 -0.185 0.000 1.111 188 I CB 1.643 39.283 38.000 -0.600 0.000 1.236 188 I HN 0.942 nan 8.210 nan 0.000 0.452 189 S N 4.443 120.124 115.700 -0.032 0.000 3.614 189 S HA -0.215 4.255 4.470 -0.000 0.000 0.360 189 S C 1.244 175.867 174.600 0.039 0.000 1.023 189 S CA 0.997 59.202 58.200 0.008 0.000 1.114 189 S CB -1.033 62.180 63.200 0.022 0.000 0.907 189 S HN 1.316 nan 8.310 nan 0.000 0.470 190 G N -0.554 108.268 108.800 0.037 0.000 2.253 190 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.251 190 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.251 190 G C 0.089 175.032 174.900 0.072 0.000 0.998 190 G CA 0.156 45.285 45.100 0.049 0.000 0.621 190 G HN 0.763 nan 8.290 nan 0.000 0.524 191 I N 2.793 123.434 120.570 0.118 0.000 2.395 191 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 191 I C -1.960 174.282 176.117 0.209 0.000 1.023 191 I CA -2.299 59.111 61.300 0.184 0.000 1.350 191 I CB 1.278 39.477 38.000 0.331 0.000 1.409 191 I HN -0.135 nan 8.210 nan 0.000 0.507 192 P HA -0.078 nan 4.420 nan 0.000 0.265 192 P C 1.053 178.495 177.300 0.235 0.000 1.193 192 P CA -0.091 63.084 63.100 0.124 0.000 0.765 192 P CB 0.555 32.289 31.700 0.057 0.000 0.823 193 V N 1.560 121.585 119.914 0.184 0.000 2.594 193 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 193 V C 1.875 178.119 176.094 0.250 0.000 1.069 193 V CA 2.087 64.524 62.300 0.229 0.000 1.082 193 V CB -1.962 29.909 31.823 0.081 0.000 0.680 193 V HN 0.579 nan 8.190 nan 0.000 0.469 194 S N 0.095 115.885 115.700 0.149 0.000 2.465 194 S HA -0.206 4.264 4.470 -0.000 0.000 0.241 194 S C 1.733 176.375 174.600 0.070 0.000 1.000 194 S CA 1.482 59.739 58.200 0.096 0.000 0.964 194 S CB -0.626 62.605 63.200 0.052 0.000 0.763 194 S HN 0.698 nan 8.310 nan 0.000 0.512 195 E N 0.229 120.474 120.200 0.075 0.000 2.358 195 E HA 0.121 4.471 4.350 -0.000 0.000 0.195 195 E C 0.926 177.383 176.600 -0.239 0.000 1.010 195 E CA 0.569 56.904 56.400 -0.109 0.000 0.856 195 E CB -0.170 29.395 29.700 -0.224 0.000 0.795 195 E HN 0.737 nan 8.360 nan 0.000 0.504 196 F N -0.366 119.581 119.950 -0.004 0.000 2.602 196 F HA 0.267 4.794 4.527 -0.000 0.000 0.284 196 F C 1.125 176.923 175.800 -0.004 0.000 1.111 196 F CA 0.106 58.102 58.000 -0.006 0.000 1.405 196 F CB 0.658 39.651 39.000 -0.012 0.000 1.121 196 F HN -0.210 nan 8.300 nan 0.000 0.603 197 I N 0.323 121.008 120.570 0.193 0.000 2.418 197 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 197 I C 0.018 176.179 176.117 0.073 0.000 1.008 197 I CA -1.232 60.135 61.300 0.111 0.000 1.104 197 I CB 1.417 39.476 38.000 0.098 0.000 1.264 197 I HN -0.106 nan 8.210 nan 0.000 0.438 198 A N 7.676 130.525 122.820 0.049 0.000 2.466 198 A HA 0.264 4.584 4.320 -0.000 0.000 0.238 198 A C -1.622 175.984 177.584 0.038 0.000 1.074 198 A CA -0.732 51.325 52.037 0.033 0.000 0.774 198 A CB -0.263 18.749 19.000 0.021 0.000 1.015 198 A HN 0.597 nan 8.150 nan 0.000 0.498 199 P HA -0.238 nan 4.420 nan 0.000 0.216 199 P C 0.946 178.264 177.300 0.031 0.000 1.154 199 P CA 1.827 64.947 63.100 0.033 0.000 0.865 199 P CB -0.004 31.709 31.700 0.023 0.000 0.789 200 D N -0.882 119.532 120.400 0.022 0.000 2.117 200 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 200 D C 2.040 178.351 176.300 0.018 0.000 0.982 200 D CA 1.193 55.203 54.000 0.017 0.000 0.828 200 D CB -0.717 40.089 40.800 0.010 0.000 0.967 200 D HN 0.002 nan 8.370 nan 0.000 0.464 201 R N 0.196 120.709 120.500 0.022 0.000 2.075 201 R HA 0.008 4.347 4.340 -0.000 0.000 0.232 201 R C 2.386 178.709 176.300 0.037 0.000 1.126 201 R CA 0.543 56.656 56.100 0.020 0.000 0.963 201 R CB -1.061 29.253 30.300 0.022 0.000 0.858 201 R HN 0.230 nan 8.270 nan 0.000 0.435 202 L N 0.179 121.436 121.223 0.057 0.000 2.042 202 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 202 L C 1.987 178.917 176.870 0.099 0.000 1.076 202 L CA 2.239 57.136 54.840 0.094 0.000 0.749 202 L CB -0.945 41.175 42.059 0.101 0.000 0.893 202 L HN 0.251 nan 8.230 nan 0.000 0.432 203 A N -1.418 121.440 122.820 0.063 0.000 1.972 203 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 203 A C 2.176 179.781 177.584 0.036 0.000 1.169 203 A CA 1.668 53.734 52.037 0.048 0.000 0.635 203 A CB -0.458 18.560 19.000 0.029 0.000 0.810 203 A HN 0.659 nan 8.150 nan 0.000 0.446 204 Q N -0.572 119.241 119.800 0.022 0.000 2.046 204 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 204 Q C 2.041 178.035 176.000 -0.010 0.000 0.975 204 Q CA 1.397 57.195 55.803 -0.009 0.000 0.836 204 Q CB -0.294 28.427 28.738 -0.028 0.000 0.896 204 Q HN 0.721 nan 8.270 nan 0.000 0.428 205 I N 0.228 120.816 120.570 0.030 0.000 2.194 205 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 205 I C 2.245 178.489 176.117 0.211 0.000 1.093 205 I CA 0.969 62.324 61.300 0.093 0.000 1.355 205 I CB -0.295 37.808 38.000 0.172 0.000 1.046 205 I HN 0.055 nan 8.210 nan 0.000 0.413 206 V N 0.337 120.363 119.914 0.188 0.000 2.287 206 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 206 V C 2.579 178.715 176.094 0.071 0.000 1.053 206 V CA 1.839 64.215 62.300 0.126 0.000 1.027 206 V CB -0.591 31.265 31.823 0.055 0.000 0.646 206 V HN 0.409 nan 8.190 nan 0.000 0.447 207 E N 0.159 120.382 120.200 0.038 0.000 2.077 207 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 207 E C 2.387 178.993 176.600 0.010 0.000 0.989 207 E CA 1.302 57.708 56.400 0.010 0.000 0.800 207 E CB -0.273 29.421 29.700 -0.009 0.000 0.746 207 E HN 0.494 nan 8.360 nan 0.000 0.452 208 R N -0.178 120.311 120.500 -0.019 0.000 2.081 208 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 208 R C 2.203 178.593 176.300 0.149 0.000 1.131 208 R CA 1.839 57.890 56.100 -0.080 0.000 0.960 208 R CB -0.238 29.797 30.300 -0.442 0.000 0.856 208 R HN 0.103 nan 8.270 nan 0.000 0.436 209 T N 0.628 115.367 114.554 0.307 0.000 2.684 209 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 209 T C 1.758 176.551 174.700 0.154 0.000 1.036 209 T CA 1.566 63.888 62.100 0.369 0.000 1.148 209 T CB -0.180 68.872 68.868 0.307 0.000 0.863 209 T HN 0.381 nan 8.240 nan 0.000 0.436 210 R N 0.866 121.408 120.500 0.069 0.000 2.105 210 R HA -0.017 4.323 4.340 -0.000 0.000 0.239 210 R C 1.821 178.117 176.300 -0.007 0.000 1.135 210 R CA 0.879 56.981 56.100 0.003 0.000 0.967 210 R CB -0.033 30.257 30.300 -0.015 0.000 0.861 210 R HN 0.236 nan 8.270 nan 0.000 0.442 211 K N -0.265 120.147 120.400 0.020 0.000 2.372 211 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 211 K C 1.677 178.300 176.600 0.038 0.000 1.022 211 K CA 0.381 56.672 56.287 0.007 0.000 1.125 211 K CB 0.625 33.122 32.500 -0.004 0.000 0.855 211 K HN 0.220 nan 8.250 nan 0.000 0.524 212 G N 1.593 110.453 108.800 0.099 0.000 2.505 212 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 212 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 212 G C 1.511 176.464 174.900 0.088 0.000 1.145 212 G CA 1.380 46.576 45.100 0.161 0.000 0.761 212 G HN 0.420 nan 8.290 nan 0.000 0.571 213 G N 0.503 109.325 108.800 0.037 0.000 2.394 213 G HA2 0.136 4.096 3.960 -0.000 0.000 0.215 213 G HA3 0.136 4.096 3.960 -0.000 0.000 0.215 213 G C 1.776 176.683 174.900 0.012 0.000 1.165 213 G CA 1.259 46.372 45.100 0.022 0.000 0.784 213 G HN 0.602 nan 8.290 nan 0.000 0.535 214 G N 0.505 109.305 108.800 -0.000 0.000 2.422 214 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 214 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 214 G C 1.488 176.391 174.900 0.005 0.000 1.146 214 G CA 1.191 46.289 45.100 -0.003 0.000 0.769 214 G HN 0.538 nan 8.290 nan 0.000 0.547 215 E N 0.163 120.372 120.200 0.015 0.000 2.070 215 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 215 E C 2.417 179.026 176.600 0.016 0.000 1.004 215 E CA 1.123 57.533 56.400 0.017 0.000 0.805 215 E CB -0.229 29.492 29.700 0.036 0.000 0.744 215 E HN 0.526 nan 8.360 nan 0.000 0.451 216 I N 0.363 120.946 120.570 0.021 0.000 2.353 216 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 216 I C 2.395 178.507 176.117 -0.009 0.000 1.119 216 I CA 0.437 61.740 61.300 0.005 0.000 1.417 216 I CB -0.076 37.923 38.000 -0.001 0.000 1.078 216 I HN 0.072 nan 8.210 nan 0.000 0.421 217 V N 1.426 121.337 119.914 -0.005 0.000 2.332 217 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 217 V C 2.135 178.225 176.094 -0.006 0.000 1.055 217 V CA 1.888 64.183 62.300 -0.008 0.000 1.038 217 V CB -0.821 31.001 31.823 -0.002 0.000 0.651 217 V HN 0.474 nan 8.190 nan 0.000 0.450 218 N N 0.021 118.719 118.700 -0.003 0.000 2.244 218 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 218 N C 1.744 177.253 175.510 -0.002 0.000 1.016 218 N CA 1.220 54.268 53.050 -0.003 0.000 0.866 218 N CB -0.277 38.208 38.487 -0.003 0.000 0.980 218 N HN 0.413 nan 8.380 nan 0.000 0.430 219 L N 0.433 121.655 121.223 -0.003 0.000 2.023 219 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 219 L C 2.214 179.083 176.870 -0.003 0.000 1.073 219 L CA 0.749 55.588 54.840 -0.001 0.000 0.745 219 L CB -0.505 41.554 42.059 0.000 0.000 0.900 219 L HN 0.068 nan 8.230 nan 0.000 0.435 220 L N -0.764 120.452 121.223 -0.012 0.000 2.131 220 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 220 L C 1.724 178.587 176.870 -0.011 0.000 1.092 220 L CA 0.796 55.625 54.840 -0.018 0.000 0.759 220 L CB -0.375 41.657 42.059 -0.045 0.000 0.903 220 L HN 0.338 nan 8.230 nan 0.000 0.435 221 K N -1.683 118.712 120.400 -0.008 0.000 4.770 221 K HA -0.298 4.022 4.320 -0.000 0.000 0.417 221 K C 1.475 178.075 176.600 0.001 0.000 0.474 221 K CA 2.307 58.594 56.287 -0.001 0.000 1.797 221 K CB -1.957 30.545 32.500 0.005 0.000 1.001 221 K HN 0.542 nan 8.250 nan 0.000 0.567 222 T N -1.190 113.362 114.554 -0.003 0.000 3.069 222 T HA 0.457 4.807 4.350 -0.000 0.000 0.252 222 T C 0.720 175.414 174.700 -0.010 0.000 1.053 222 T CA 0.659 62.762 62.100 0.006 0.000 0.964 222 T CB 1.048 69.930 68.868 0.024 0.000 1.005 222 T HN 0.607 nan 8.240 nan 0.000 0.532 223 G N 0.633 109.406 108.800 -0.045 0.000 2.548 223 G HA2 0.528 4.488 3.960 -0.000 0.000 0.301 223 G HA3 0.528 4.488 3.960 -0.000 0.000 0.301 223 G C -1.275 173.590 174.900 -0.058 0.000 1.349 223 G CA -0.390 44.666 45.100 -0.073 0.000 0.792 223 G HN 0.459 nan 8.290 nan 0.000 0.481 224 S N -0.809 114.869 115.700 -0.036 0.000 2.739 224 S HA 0.847 5.317 4.470 -0.000 0.000 0.306 224 S C 0.585 175.189 174.600 0.006 0.000 1.115 224 S CA 0.007 58.204 58.200 -0.004 0.000 0.985 224 S CB 1.446 64.665 63.200 0.032 0.000 1.133 224 S HN 2.067 nan 8.310 nan 0.000 0.541 225 A N 0.321 123.131 122.820 -0.016 0.000 2.536 225 A HA 0.432 4.752 4.320 -0.000 0.000 0.234 225 A C 0.198 177.794 177.584 0.019 0.000 1.076 225 A CA 0.542 52.526 52.037 -0.087 0.000 0.769 225 A CB -0.668 18.310 19.000 -0.037 0.000 1.020 225 A HN 1.594 nan 8.150 nan 0.000 0.508 226 Y N -3.354 116.893 120.300 -0.088 0.000 2.463 226 Y HA 0.217 4.767 4.550 -0.000 0.000 0.288 226 Y C 1.282 177.171 175.900 -0.018 0.000 1.041 226 Y CA -0.159 57.892 58.100 -0.082 0.000 1.054 226 Y CB -0.304 38.080 38.460 -0.126 0.000 1.380 226 Y HN 0.418 nan 8.280 nan 0.000 0.581 227 Y N 1.984 122.289 120.300 0.008 0.000 2.109 227 Y HA 0.004 4.554 4.550 -0.000 0.000 0.285 227 Y C 2.852 178.921 175.900 0.281 0.000 1.131 227 Y CA 1.990 60.223 58.100 0.222 0.000 1.121 227 Y CB -0.944 37.551 38.460 0.058 0.000 0.987 227 Y HN 0.300 nan 8.280 nan 0.000 0.495 228 A N 0.084 123.049 122.820 0.241 0.000 1.873 228 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 228 A C -0.039 177.567 177.584 0.037 0.000 1.186 228 A CA 1.618 53.704 52.037 0.082 0.000 0.616 228 A CB -1.889 17.122 19.000 0.019 0.000 0.823 228 A HN 0.287 nan 8.150 nan 0.000 0.442 229 P HA -0.166 nan 4.420 nan 0.000 0.216 229 P C 1.714 179.050 177.300 0.059 0.000 1.153 229 P CA 2.123 65.250 63.100 0.046 0.000 0.858 229 P CB -0.092 31.654 31.700 0.078 0.000 0.789 230 A N -0.326 122.596 122.820 0.169 0.000 1.929 230 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 230 A C 2.297 179.920 177.584 0.065 0.000 1.176 230 A CA 1.808 53.990 52.037 0.241 0.000 0.628 230 A CB -1.540 17.746 19.000 0.477 0.000 0.816 230 A HN 0.180 nan 8.150 nan 0.000 0.444 231 A N -0.048 122.641 122.820 -0.219 0.000 1.933 231 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 231 A C 2.466 179.790 177.584 -0.432 0.000 1.175 231 A CA 1.991 53.500 52.037 -0.880 0.000 0.628 231 A CB -0.897 17.484 19.000 -1.031 0.000 0.814 231 A HN 0.961 nan 8.150 nan 0.000 0.444 232 A N -0.948 121.732 122.820 -0.232 0.000 1.873 232 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 232 A C 2.310 179.821 177.584 -0.122 0.000 1.186 232 A CA 2.241 54.181 52.037 -0.162 0.000 0.616 232 A CB -1.331 17.600 19.000 -0.116 0.000 0.823 232 A HN 0.412 nan 8.150 nan 0.000 0.442 233 T N 0.491 114.997 114.554 -0.081 0.000 2.720 233 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 233 T C 2.162 176.836 174.700 -0.044 0.000 1.037 233 T CA 1.711 63.784 62.100 -0.046 0.000 1.144 233 T CB -0.456 68.409 68.868 -0.005 0.000 0.864 233 T HN 0.596 nan 8.240 nan 0.000 0.444 234 A N 0.881 123.667 122.820 -0.057 0.000 1.969 234 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 234 A C 2.234 179.772 177.584 -0.078 0.000 1.169 234 A CA 1.524 53.534 52.037 -0.044 0.000 0.635 234 A CB -0.619 18.366 19.000 -0.025 0.000 0.810 234 A HN 0.530 nan 8.150 nan 0.000 0.445 235 Q N -1.137 118.587 119.800 -0.126 0.000 2.167 235 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 235 Q C 2.010 177.968 176.000 -0.069 0.000 0.970 235 Q CA 1.350 57.086 55.803 -0.112 0.000 0.855 235 Q CB -0.121 28.532 28.738 -0.141 0.000 0.911 235 Q HN 0.743 nan 8.270 nan 0.000 0.438 236 M N -1.030 118.533 119.600 -0.060 0.000 2.193 236 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 236 M C 2.100 178.387 176.300 -0.022 0.000 1.071 236 M CA 0.779 56.057 55.300 -0.037 0.000 1.140 236 M CB 0.114 32.692 32.600 -0.036 0.000 1.369 236 M HN 0.050 nan 8.290 nan 0.000 0.423 237 V N 0.635 120.538 119.914 -0.020 0.000 2.287 237 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 237 V C 2.258 178.347 176.094 -0.008 0.000 1.053 237 V CA 2.204 64.500 62.300 -0.007 0.000 1.027 237 V CB -0.811 31.012 31.823 -0.000 0.000 0.646 237 V HN 0.543 nan 8.190 nan 0.000 0.447 238 E N 0.251 120.441 120.200 -0.017 0.000 2.077 238 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 238 E C 2.253 178.845 176.600 -0.013 0.000 0.989 238 E CA 1.401 57.791 56.400 -0.016 0.000 0.800 238 E CB -0.217 29.467 29.700 -0.027 0.000 0.746 238 E HN 0.556 nan 8.360 nan 0.000 0.452 239 A N 0.625 123.434 122.820 -0.017 0.000 1.908 239 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 239 A C 2.404 179.987 177.584 -0.002 0.000 1.181 239 A CA 1.724 53.754 52.037 -0.012 0.000 0.627 239 A CB -0.750 18.242 19.000 -0.014 0.000 0.818 239 A HN 0.232 nan 8.150 nan 0.000 0.445 240 V N 0.113 120.028 119.914 0.001 0.000 2.244 240 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 240 V C 2.563 178.662 176.094 0.009 0.000 1.042 240 V CA 1.940 64.245 62.300 0.009 0.000 1.006 240 V CB -0.870 30.961 31.823 0.015 0.000 0.641 240 V HN 0.577 nan 8.190 nan 0.000 0.446 241 L N -0.469 120.758 121.223 0.007 0.000 2.079 241 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 241 L C 2.158 179.031 176.870 0.005 0.000 1.081 241 L CA 1.647 56.491 54.840 0.007 0.000 0.752 241 L CB -0.524 41.539 42.059 0.006 0.000 0.896 241 L HN 0.313 nan 8.230 nan 0.000 0.433 242 K N -0.382 120.020 120.400 0.002 0.000 2.397 242 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 242 K C -0.170 176.431 176.600 0.002 0.000 1.022 242 K CA -0.082 56.206 56.287 0.002 0.000 1.141 242 K CB 0.172 32.672 32.500 -0.001 0.000 0.857 242 K HN 0.040 nan 8.250 nan 0.000 0.514 243 D N 2.017 122.419 120.400 0.003 0.000 2.755 243 D HA -0.186 4.454 4.640 -0.000 0.000 0.227 243 D C 0.297 176.598 176.300 0.002 0.000 1.211 243 D CA 0.805 54.807 54.000 0.004 0.000 0.663 243 D CB -0.421 40.383 40.800 0.005 0.000 0.983 243 D HN 0.191 nan 8.370 nan 0.000 0.407 244 K N 0.806 121.206 120.400 -0.000 0.000 2.366 244 K HA -0.040 4.280 4.320 -0.000 0.000 0.198 244 K C 0.457 177.057 176.600 -0.001 0.000 1.044 244 K CA 0.332 56.618 56.287 -0.002 0.000 0.973 244 K CB 0.263 32.758 32.500 -0.007 0.000 0.767 244 K HN 0.166 nan 8.250 nan 0.000 0.475 245 K N 1.375 121.776 120.400 0.002 0.000 3.244 245 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 245 K C -0.881 175.720 176.600 0.002 0.000 1.016 245 K CA 0.579 56.868 56.287 0.004 0.000 0.754 245 K CB -1.385 31.118 32.500 0.005 0.000 1.326 245 K HN 0.131 nan 8.250 nan 0.000 0.465 246 R N -0.016 120.483 120.500 -0.002 0.000 2.441 246 R HA 0.316 4.656 4.340 -0.000 0.000 0.284 246 R C 0.402 176.701 176.300 -0.002 0.000 1.070 246 R CA -0.685 55.412 56.100 -0.006 0.000 1.047 246 R CB 0.779 31.070 30.300 -0.015 0.000 1.016 246 R HN 0.017 nan 8.270 nan 0.000 0.477 247 V N 5.950 125.864 119.914 -0.001 0.000 2.334 247 V HA 0.347 4.467 4.120 -0.000 0.000 0.267 247 V C 0.397 176.490 176.094 -0.003 0.000 1.040 247 V CA -0.098 62.203 62.300 0.003 0.000 0.866 247 V CB 0.215 32.044 31.823 0.010 0.000 1.019 247 V HN 0.706 nan 8.190 nan 0.000 0.468 248 M N 5.294 124.890 119.600 -0.005 0.000 2.578 248 M HA 0.726 5.206 4.480 -0.000 0.000 0.276 248 M C -3.217 173.074 176.300 -0.016 0.000 1.245 248 M CA -1.948 53.343 55.300 -0.015 0.000 0.871 248 M CB 2.934 35.520 32.600 -0.024 0.000 1.722 248 M HN 0.148 nan 8.290 nan 0.000 0.473 249 P HA 0.385 nan 4.420 nan 0.000 0.286 249 P C -1.083 176.195 177.300 -0.037 0.000 1.269 249 P CA -0.280 62.796 63.100 -0.040 0.000 0.787 249 P CB 1.487 33.149 31.700 -0.063 0.000 0.920 250 V N 0.015 119.919 119.914 -0.017 0.000 3.181 250 V HA 0.873 4.993 4.120 -0.000 0.000 0.308 250 V C -0.809 175.305 176.094 0.032 0.000 1.214 250 V CA -1.577 60.721 62.300 -0.004 0.000 1.053 250 V CB 1.612 33.447 31.823 0.020 0.000 1.069 250 V HN 0.528 nan 8.190 nan 0.000 0.441 251 A N 1.491 124.348 122.820 0.061 0.000 2.376 251 A HA 0.897 5.217 4.320 -0.000 0.000 0.298 251 A C 0.324 178.127 177.584 0.365 0.000 1.271 251 A CA 0.290 52.429 52.037 0.169 0.000 0.926 251 A CB -0.551 18.530 19.000 0.134 0.000 1.141 251 A HN 2.224 nan 8.150 nan 0.000 0.539 252 A N 2.290 125.314 122.820 0.341 0.000 2.384 252 A HA 0.638 4.958 4.320 -0.000 0.000 0.312 252 A C -0.853 176.707 177.584 -0.040 0.000 1.113 252 A CA -0.582 51.634 52.037 0.298 0.000 0.779 252 A CB 0.621 19.720 19.000 0.165 0.000 1.307 252 A HN 0.915 nan 8.150 nan 0.000 0.436 253 Y N 1.632 121.606 120.300 -0.543 0.000 2.402 253 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 253 Y C -0.358 175.377 175.900 -0.274 0.000 1.076 253 Y CA 0.084 57.707 58.100 -0.795 0.000 1.299 253 Y CB 0.241 38.242 38.460 -0.764 0.000 1.197 253 Y HN 0.501 nan 8.280 nan 0.000 0.517 254 L N 5.426 126.234 121.223 -0.692 0.000 2.334 254 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 254 L C 0.554 177.122 176.870 -0.503 0.000 1.036 254 L CA -0.507 54.092 54.840 -0.402 0.000 0.807 254 L CB 1.723 43.650 42.059 -0.221 0.000 1.231 254 L HN 0.739 nan 8.230 nan 0.000 0.438 255 T N -2.933 111.485 114.554 -0.227 0.000 3.393 255 T HA 0.442 4.792 4.350 -0.000 0.000 0.298 255 T C 0.684 175.326 174.700 -0.096 0.000 1.004 255 T CA 0.213 62.228 62.100 -0.141 0.000 0.956 255 T CB 0.663 69.516 68.868 -0.026 0.000 1.182 255 T HN 0.953 nan 8.240 nan 0.000 0.497 256 G N 0.844 109.578 108.800 -0.110 0.000 2.738 256 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.195 256 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.195 256 G C -0.124 174.719 174.900 -0.095 0.000 1.001 256 G CA -0.783 44.264 45.100 -0.088 0.000 0.759 256 G HN 0.522 nan 8.290 nan 0.000 0.494 257 Q N -0.436 119.305 119.800 -0.098 0.000 2.369 257 Q HA 0.444 4.784 4.340 -0.000 0.000 0.295 257 Q C 0.645 176.603 176.000 -0.070 0.000 1.075 257 Q CA 0.509 56.217 55.803 -0.159 0.000 0.941 257 Q CB -0.084 28.597 28.738 -0.095 0.000 1.260 257 Q HN 0.550 nan 8.270 nan 0.000 0.417 258 Y N -0.131 120.134 120.300 -0.058 0.000 4.656 258 Y HA -0.324 4.226 4.550 -0.000 0.000 0.221 258 Y C 1.254 177.104 175.900 -0.084 0.000 1.045 258 Y CA 1.338 59.402 58.100 -0.059 0.000 1.926 258 Y CB -1.885 36.546 38.460 -0.049 0.000 1.618 258 Y HN 0.977 nan 8.280 nan 0.000 0.615 259 G N -0.592 108.198 108.800 -0.017 0.000 2.136 259 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 259 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 259 G C -0.158 174.700 174.900 -0.070 0.000 0.989 259 G CA 0.114 45.190 45.100 -0.041 0.000 0.682 259 G HN 0.484 nan 8.290 nan 0.000 0.522 260 L N 0.150 121.320 121.223 -0.089 0.000 2.334 260 L HA 0.637 4.977 4.340 -0.000 0.000 0.276 260 L C 0.155 176.928 176.870 -0.162 0.000 1.014 260 L CA -0.963 53.780 54.840 -0.161 0.000 0.815 260 L CB 2.019 43.912 42.059 -0.276 0.000 1.268 260 L HN 0.250 nan 8.230 nan 0.000 0.428 261 N N 0.914 119.514 118.700 -0.166 0.000 2.242 261 N HA 0.141 4.881 4.740 -0.000 0.000 0.292 261 N C -1.136 174.265 175.510 -0.183 0.000 1.125 261 N CA -0.444 52.500 53.050 -0.177 0.000 0.783 261 N CB 1.942 40.368 38.487 -0.102 0.000 1.558 261 N HN 0.702 nan 8.380 nan 0.000 0.472 262 D N 1.759 121.987 120.400 -0.287 0.000 2.812 262 D HA -0.188 4.452 4.640 -0.000 0.000 0.237 262 D C -1.321 174.991 176.300 0.019 0.000 1.162 262 D CA 1.027 54.955 54.000 -0.120 0.000 0.740 262 D CB -1.066 39.812 40.800 0.129 0.000 1.000 262 D HN 0.536 nan 8.370 nan 0.000 0.416 263 I N 0.746 121.188 120.570 -0.214 0.000 2.771 263 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 263 I C -1.428 174.709 176.117 0.033 0.000 1.527 263 I CA -1.018 60.336 61.300 0.090 0.000 1.024 263 I CB 1.099 39.082 38.000 -0.028 0.000 1.388 263 I HN -0.074 nan 8.210 nan 0.000 0.447 264 Y N 6.462 126.981 120.300 0.366 0.000 2.327 264 Y HA 0.545 5.095 4.550 -0.000 0.000 0.336 264 Y C -0.703 175.385 175.900 0.315 0.000 1.035 264 Y CA 0.257 58.542 58.100 0.309 0.000 1.165 264 Y CB 1.199 39.854 38.460 0.326 0.000 1.181 264 Y HN 0.384 nan 8.280 nan 0.000 0.494 265 F N 1.152 121.193 119.950 0.150 0.000 2.601 265 F HA 0.609 5.136 4.527 -0.000 0.000 0.309 265 F C 0.123 175.954 175.800 0.050 0.000 1.089 265 F CA -1.316 56.726 58.000 0.071 0.000 0.940 265 F CB 1.715 40.712 39.000 -0.005 0.000 1.273 265 F HN 0.478 nan 8.300 nan 0.000 0.450 266 G N 3.459 112.013 108.800 -0.410 0.000 2.367 266 G HA2 0.505 4.465 3.960 -0.000 0.000 0.280 266 G HA3 0.505 4.465 3.960 -0.000 0.000 0.280 266 G C -1.153 173.622 174.900 -0.207 0.000 1.175 266 G CA 0.209 45.144 45.100 -0.275 0.000 1.001 266 G HN 1.049 nan 8.290 nan 0.000 0.437 267 V N 0.460 120.338 119.914 -0.059 0.000 3.114 267 V HA 0.809 4.929 4.120 -0.000 0.000 0.308 267 V C -2.681 173.410 176.094 -0.006 0.000 1.168 267 V CA -2.869 59.409 62.300 -0.036 0.000 1.015 267 V CB 2.580 34.467 31.823 0.105 0.000 1.050 267 V HN 0.515 nan 8.190 nan 0.000 0.433 268 P HA 0.415 nan 4.420 nan 0.000 0.276 268 P C -0.467 176.855 177.300 0.036 0.000 1.235 268 P CA 0.107 63.207 63.100 0.001 0.000 0.772 268 P CB 1.530 33.217 31.700 -0.022 0.000 0.871 269 V N 1.517 121.447 119.914 0.027 0.000 3.156 269 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 269 V C -0.620 175.488 176.094 0.023 0.000 1.234 269 V CA -1.261 61.060 62.300 0.035 0.000 1.065 269 V CB 2.148 33.998 31.823 0.046 0.000 1.088 269 V HN 0.285 nan 8.190 nan 0.000 0.451 270 I N 2.024 122.609 120.570 0.024 0.000 2.362 270 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 270 I C -1.134 174.995 176.117 0.019 0.000 0.994 270 I CA -0.571 60.739 61.300 0.017 0.000 1.158 270 I CB 1.636 39.646 38.000 0.016 0.000 1.315 270 I HN 0.492 nan 8.210 nan 0.000 0.451 271 L N 6.841 128.073 121.223 0.014 0.000 2.282 271 L HA 0.847 5.187 4.340 -0.000 0.000 0.288 271 L C 0.082 176.958 176.870 0.011 0.000 1.033 271 L CA 0.341 55.190 54.840 0.014 0.000 0.807 271 L CB 1.271 43.334 42.059 0.008 0.000 1.209 271 L HN 0.677 nan 8.230 nan 0.000 0.423 272 G N 2.148 110.957 108.800 0.015 0.000 2.706 272 G HA2 0.504 4.464 3.960 -0.000 0.000 0.307 272 G HA3 0.504 4.464 3.960 -0.000 0.000 0.307 272 G C 0.210 175.119 174.900 0.015 0.000 1.307 272 G CA -0.051 45.056 45.100 0.012 0.000 0.790 272 G HN 0.761 nan 8.290 nan 0.000 0.503 273 A N -0.854 121.974 122.820 0.012 0.000 1.997 273 A HA 0.094 4.414 4.320 -0.000 0.000 0.221 273 A C 2.350 179.944 177.584 0.017 0.000 1.172 273 A CA 2.748 54.793 52.037 0.013 0.000 0.645 273 A CB -0.867 18.139 19.000 0.009 0.000 0.813 273 A HN 1.615 nan 8.150 nan 0.000 0.454 274 G N -2.257 106.553 108.800 0.017 0.000 2.920 274 G HA2 0.415 4.375 3.960 -0.000 0.000 0.208 274 G HA3 0.415 4.375 3.960 -0.000 0.000 0.208 274 G C 1.123 176.042 174.900 0.032 0.000 1.159 274 G CA 0.809 45.920 45.100 0.020 0.000 0.784 274 G HN 1.616 nan 8.290 nan 0.000 0.535 275 G N -0.674 108.146 108.800 0.035 0.000 2.554 275 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 275 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 275 G C -0.011 174.917 174.900 0.047 0.000 1.172 275 G CA -0.137 44.991 45.100 0.047 0.000 0.950 275 G HN 0.727 nan 8.290 nan 0.000 0.557 276 V N 2.213 122.165 119.914 0.063 0.000 2.397 276 V HA 0.271 4.391 4.120 -0.000 0.000 0.262 276 V C 1.408 177.531 176.094 0.048 0.000 1.047 276 V CA 1.411 63.748 62.300 0.062 0.000 1.003 276 V CB 0.818 32.694 31.823 0.088 0.000 1.037 276 V HN 0.712 nan 8.190 nan 0.000 0.480 277 E N 3.264 123.486 120.200 0.036 0.000 2.250 277 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 277 E C 0.715 177.329 176.600 0.025 0.000 0.986 277 E CA 0.438 56.854 56.400 0.027 0.000 0.849 277 E CB 0.498 30.210 29.700 0.020 0.000 0.797 277 E HN 0.578 nan 8.360 nan 0.000 0.482 278 K N 0.590 121.006 120.400 0.028 0.000 2.569 278 K HA 0.285 4.605 4.320 -0.000 0.000 0.259 278 K C -1.740 174.879 176.600 0.031 0.000 0.932 278 K CA -0.364 55.937 56.287 0.024 0.000 0.833 278 K CB 1.305 33.814 32.500 0.015 0.000 1.340 278 K HN -0.115 nan 8.250 nan 0.000 0.429 279 I N 5.994 126.582 120.570 0.031 0.000 2.297 279 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 279 I C 0.107 176.244 176.117 0.033 0.000 1.033 279 I CA -0.749 60.579 61.300 0.047 0.000 1.253 279 I CB 0.698 38.731 38.000 0.055 0.000 1.396 279 I HN 0.409 nan 8.210 nan 0.000 0.476 280 L N 6.983 128.235 121.223 0.048 0.000 2.439 280 L HA 0.226 4.566 4.340 -0.000 0.000 0.269 280 L C 0.284 177.176 176.870 0.037 0.000 1.179 280 L CA -0.114 54.744 54.840 0.030 0.000 0.828 280 L CB 0.201 42.278 42.059 0.030 0.000 1.106 280 L HN 0.583 nan 8.230 nan 0.000 0.467 281 E N 4.368 124.528 120.200 -0.068 0.000 2.346 281 E HA 0.361 4.711 4.350 -0.000 0.000 0.239 281 E C -0.957 175.569 176.600 -0.123 0.000 0.943 281 E CA -0.379 55.857 56.400 -0.274 0.000 0.751 281 E CB 1.394 30.870 29.700 -0.373 0.000 1.241 281 E HN 0.451 nan 8.360 nan 0.000 0.423 282 L N 3.622 124.872 121.223 0.046 0.000 2.439 282 L HA 0.219 4.559 4.340 -0.000 0.000 0.269 282 L C -1.559 175.358 176.870 0.078 0.000 1.179 282 L CA -1.691 53.151 54.840 0.004 0.000 0.828 282 L CB 0.023 41.922 42.059 -0.267 0.000 1.106 282 L HN 0.278 nan 8.230 nan 0.000 0.467 283 P HA 0.189 nan 4.420 nan 0.000 0.231 283 P C -0.560 176.881 177.300 0.235 0.000 1.811 283 P CA -0.171 63.020 63.100 0.153 0.000 1.051 283 P CB -0.031 31.757 31.700 0.146 0.000 1.951 284 L N 2.829 124.183 121.223 0.218 0.000 2.410 284 L HA 0.073 4.413 4.340 -0.000 0.000 0.273 284 L C 1.485 178.457 176.870 0.169 0.000 1.152 284 L CA -0.376 54.607 54.840 0.238 0.000 0.855 284 L CB -0.070 42.108 42.059 0.198 0.000 1.129 284 L HN 0.274 nan 8.230 nan 0.000 0.463 285 N N 1.525 120.319 118.700 0.158 0.000 2.285 285 N HA -0.050 4.690 4.740 -0.000 0.000 0.262 285 N C 0.669 176.227 175.510 0.080 0.000 1.299 285 N CA -0.354 52.755 53.050 0.098 0.000 0.930 285 N CB 0.343 38.875 38.487 0.075 0.000 1.157 285 N HN 0.597 nan 8.380 nan 0.000 0.532 286 E N -0.486 119.748 120.200 0.057 0.000 2.051 286 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 286 E C 1.190 177.816 176.600 0.044 0.000 0.991 286 E CA 1.349 57.776 56.400 0.045 0.000 0.799 286 E CB -0.035 29.684 29.700 0.032 0.000 0.748 286 E HN 0.683 nan 8.360 nan 0.000 0.449 287 E N 0.520 120.746 120.200 0.043 0.000 2.023 287 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 287 E C 2.123 178.751 176.600 0.046 0.000 1.003 287 E CA 1.574 57.997 56.400 0.039 0.000 0.809 287 E CB -0.173 29.548 29.700 0.036 0.000 0.755 287 E HN 0.329 nan 8.360 nan 0.000 0.449 288 E N 0.362 120.601 120.200 0.065 0.000 2.070 288 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 288 E C 2.092 178.729 176.600 0.062 0.000 1.004 288 E CA 1.233 57.677 56.400 0.074 0.000 0.805 288 E CB -0.088 29.688 29.700 0.127 0.000 0.744 288 E HN 0.194 nan 8.360 nan 0.000 0.451 289 M N 0.119 119.760 119.600 0.069 0.000 2.213 289 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 289 M C 2.359 178.685 176.300 0.043 0.000 1.062 289 M CA 1.179 56.516 55.300 0.063 0.000 1.105 289 M CB -0.934 31.706 32.600 0.067 0.000 1.385 289 M HN 0.157 nan 8.290 nan 0.000 0.417 290 A N 0.207 123.049 122.820 0.037 0.000 1.898 290 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 290 A C 2.293 179.894 177.584 0.028 0.000 1.181 290 A CA 1.184 53.237 52.037 0.027 0.000 0.620 290 A CB -0.804 18.210 19.000 0.023 0.000 0.819 290 A HN 0.451 nan 8.150 nan 0.000 0.442 291 L N -0.868 120.374 121.223 0.031 0.000 1.994 291 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 291 L C 2.637 179.536 176.870 0.049 0.000 1.071 291 L CA 1.491 56.348 54.840 0.029 0.000 0.745 291 L CB -0.579 41.491 42.059 0.019 0.000 0.892 291 L HN 0.489 nan 8.230 nan 0.000 0.431 292 L N 0.105 121.361 121.223 0.056 0.000 2.013 292 L HA -0.311 4.029 4.340 -0.000 0.000 0.212 292 L C 2.149 179.085 176.870 0.110 0.000 1.073 292 L CA 2.021 56.925 54.840 0.107 0.000 0.753 292 L CB -0.298 41.798 42.059 0.062 0.000 0.890 292 L HN 0.371 nan 8.230 nan 0.000 0.432 293 N N -0.504 118.219 118.700 0.038 0.000 2.223 293 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 293 N C 1.825 177.346 175.510 0.018 0.000 1.016 293 N CA 1.149 54.197 53.050 -0.004 0.000 0.863 293 N CB -0.201 38.281 38.487 -0.009 0.000 0.983 293 N HN 0.480 nan 8.380 nan 0.000 0.429 294 A N 0.175 123.019 122.820 0.040 0.000 1.858 294 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 294 A C 2.281 179.909 177.584 0.072 0.000 1.190 294 A CA 1.842 53.902 52.037 0.039 0.000 0.617 294 A CB -1.083 17.936 19.000 0.031 0.000 0.827 294 A HN 0.287 nan 8.150 nan 0.000 0.443 295 S N -0.461 115.316 115.700 0.128 0.000 2.370 295 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 295 S C 2.198 177.003 174.600 0.342 0.000 1.033 295 S CA 1.696 60.021 58.200 0.208 0.000 1.011 295 S CB -0.546 62.788 63.200 0.223 0.000 0.852 295 S HN 0.862 nan 8.310 nan 0.000 0.457 296 A N 1.285 124.263 122.820 0.264 0.000 1.908 296 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 296 A C 2.136 179.716 177.584 -0.007 0.000 1.181 296 A CA 2.081 54.072 52.037 -0.077 0.000 0.627 296 A CB -0.762 17.983 19.000 -0.425 0.000 0.818 296 A HN 0.656 nan 8.150 nan 0.000 0.445 297 K N -0.467 119.936 120.400 0.005 0.000 2.097 297 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 297 K C 2.144 178.759 176.600 0.024 0.000 1.049 297 K CA 1.164 57.452 56.287 0.000 0.000 0.933 297 K CB -0.321 32.179 32.500 -0.001 0.000 0.717 297 K HN 0.381 nan 8.250 nan 0.000 0.442 298 A N 0.575 123.427 122.820 0.054 0.000 1.877 298 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 298 A C 2.227 179.847 177.584 0.061 0.000 1.186 298 A CA 1.654 53.721 52.037 0.050 0.000 0.620 298 A CB -0.693 18.339 19.000 0.053 0.000 0.822 298 A HN 0.159 nan 8.150 nan 0.000 0.443 299 V N 0.344 120.328 119.914 0.116 0.000 2.295 299 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 299 V C 2.681 178.806 176.094 0.052 0.000 1.049 299 V CA 2.411 64.786 62.300 0.125 0.000 1.024 299 V CB -0.890 31.097 31.823 0.273 0.000 0.648 299 V HN 0.677 nan 8.190 nan 0.000 0.447 300 R N 1.334 121.848 120.500 0.024 0.000 2.103 300 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 300 R C 2.104 178.386 176.300 -0.030 0.000 1.142 300 R CA 2.108 58.193 56.100 -0.026 0.000 0.960 300 R CB -1.085 29.192 30.300 -0.039 0.000 0.858 300 R HN 0.454 nan 8.270 nan 0.000 0.439 301 A N -0.478 122.336 122.820 -0.010 0.000 1.883 301 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 301 A C 2.317 179.891 177.584 -0.016 0.000 1.186 301 A CA 2.455 54.485 52.037 -0.011 0.000 0.624 301 A CB -1.442 17.557 19.000 -0.001 0.000 0.822 301 A HN 0.678 nan 8.150 nan 0.000 0.444 302 T N -2.072 112.477 114.554 -0.009 0.000 2.788 302 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 302 T C 1.654 176.328 174.700 -0.042 0.000 1.044 302 T CA 1.562 63.655 62.100 -0.012 0.000 1.139 302 T CB -0.477 68.395 68.868 0.007 0.000 0.867 302 T HN 0.100 nan 8.240 nan 0.000 0.454 303 L N 1.896 123.072 121.223 -0.079 0.000 2.083 303 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 303 L C 2.494 179.292 176.870 -0.121 0.000 1.083 303 L CA 1.656 56.394 54.840 -0.170 0.000 0.752 303 L CB -0.731 41.158 42.059 -0.284 0.000 0.899 303 L HN 0.257 nan 8.230 nan 0.000 0.433 304 D N -1.316 119.039 120.400 -0.075 0.000 2.178 304 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 304 D C 2.065 178.346 176.300 -0.031 0.000 0.974 304 D CA 1.549 55.521 54.000 -0.047 0.000 0.841 304 D CB -0.067 40.714 40.800 -0.032 0.000 0.953 304 D HN 0.317 nan 8.370 nan 0.000 0.478 305 T N 1.530 116.067 114.554 -0.028 0.000 2.737 305 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 305 T C 1.958 176.650 174.700 -0.014 0.000 1.038 305 T CA 0.379 62.470 62.100 -0.015 0.000 1.144 305 T CB -0.326 68.536 68.868 -0.010 0.000 0.866 305 T HN 0.023 nan 8.240 nan 0.000 0.434 306 L N 1.674 122.883 121.223 -0.024 0.000 1.971 306 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 306 L C 2.108 178.975 176.870 -0.005 0.000 1.072 306 L CA 1.907 56.739 54.840 -0.014 0.000 0.758 306 L CB -0.580 41.460 42.059 -0.032 0.000 0.889 306 L HN 0.103 nan 8.230 nan 0.000 0.433 307 K N -0.599 119.790 120.400 -0.018 0.000 2.360 307 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 307 K C 1.773 178.378 176.600 0.009 0.000 1.046 307 K CA 1.274 57.563 56.287 0.004 0.000 0.940 307 K CB -0.307 32.190 32.500 -0.004 0.000 0.748 307 K HN 0.633 nan 8.250 nan 0.000 0.465 308 S N -0.082 115.619 115.700 0.002 0.000 2.556 308 S HA 0.149 4.619 4.470 -0.000 0.000 0.216 308 S C 0.831 175.435 174.600 0.007 0.000 0.970 308 S CA -0.455 57.747 58.200 0.005 0.000 0.912 308 S CB -0.084 63.116 63.200 0.001 0.000 0.790 308 S HN 0.038 nan 8.310 nan 0.000 0.504 309 L N 0.000 121.228 121.223 0.009 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 54.846 54.840 0.010 0.000 0.813 309 L CB 0.000 42.066 42.059 0.011 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502