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 3cis_1_A DATA FIRST_RESID 6 DATA SEQUENCE SSLGIIVGID DSPAAQVAVR WAARDAELRK IPLTLVHAVS PEVATWLEVP DATA SEQUENCE LPPGVLRWQQ DHGRHLIDDA LKVVEQASLR AGPPTVHSEI VPAAAVPTLV DATA SEQUENCE DMSKDAVLMV VGCLGSGRWP GRLLGSVSSG LLRHAHCPVV IIHDEDSVMP DATA SEQUENCE HPQQAPVLVG VDGSSASELA TAIAFDEASR RNVDLVALHA WSDVDVSEWP DATA SEQUENCE GIDWPATQSM AEQVLAERLA GWQERYPNVA ITRVVVRDQP ARQLVQRSEE DATA SEQUENCE AQLVVVGSRG RGGYAGMLVG SVGETVAQLA RTPVIVARE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.611 174.600 0.018 0.000 1.055 6 S CA 0.000 58.215 58.200 0.025 0.000 1.107 6 S CB 0.000 63.217 63.200 0.029 0.000 0.593 7 S N 1.400 117.109 115.700 0.015 0.000 2.442 7 S HA 0.035 4.505 4.470 -0.000 0.000 0.236 7 S C 1.462 176.066 174.600 0.007 0.000 1.007 7 S CA 0.678 58.885 58.200 0.010 0.000 0.965 7 S CB -0.474 62.735 63.200 0.015 0.000 0.773 7 S HN 0.563 nan 8.310 nan 0.000 0.504 8 L N 1.076 122.309 121.223 0.016 0.000 2.492 8 L HA 0.236 4.576 4.340 -0.000 0.000 0.223 8 L C 2.035 178.909 176.870 0.008 0.000 1.132 8 L CA 0.293 55.144 54.840 0.019 0.000 0.850 8 L CB -1.265 40.815 42.059 0.034 0.000 0.966 8 L HN 0.634 nan 8.230 nan 0.000 0.454 9 G N 1.221 110.026 108.800 0.009 0.000 2.565 9 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.295 9 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.295 9 G C 0.122 175.039 174.900 0.028 0.000 1.165 9 G CA -0.021 45.084 45.100 0.008 0.000 0.977 9 G HN 0.133 nan 8.290 nan 0.000 0.546 10 I N 1.717 122.304 120.570 0.028 0.000 2.304 10 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 10 I C 0.336 176.487 176.117 0.057 0.000 1.018 10 I CA -0.313 61.021 61.300 0.057 0.000 1.260 10 I CB 1.042 39.083 38.000 0.068 0.000 1.390 10 I HN 0.261 nan 8.210 nan 0.000 0.475 11 I N 7.024 127.632 120.570 0.065 0.000 2.353 11 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 11 I C -0.309 175.848 176.117 0.067 0.000 0.992 11 I CA -0.612 60.724 61.300 0.060 0.000 1.268 11 I CB 1.995 40.027 38.000 0.052 0.000 1.387 11 I HN 0.263 nan 8.210 nan 0.000 0.478 12 V N 6.008 125.960 119.914 0.064 0.000 2.531 12 V HA 0.684 4.804 4.120 -0.000 0.000 0.301 12 V C 0.170 176.296 176.094 0.053 0.000 1.034 12 V CA -0.262 62.075 62.300 0.062 0.000 0.865 12 V CB 1.683 33.552 31.823 0.077 0.000 0.995 12 V HN 0.831 nan 8.190 nan 0.000 0.424 13 G N 7.263 116.090 108.800 0.044 0.000 2.355 13 G HA2 0.531 4.491 3.960 -0.000 0.000 0.276 13 G HA3 0.531 4.491 3.960 -0.000 0.000 0.276 13 G C -0.572 174.366 174.900 0.063 0.000 1.198 13 G CA -0.414 44.715 45.100 0.049 0.000 0.876 13 G HN 0.576 nan 8.290 nan 0.000 0.478 14 I N 2.833 123.462 120.570 0.097 0.000 2.412 14 I HA 0.455 4.625 4.170 -0.000 0.000 0.296 14 I C -0.446 175.785 176.117 0.190 0.000 0.987 14 I CA -0.761 60.599 61.300 0.100 0.000 1.180 14 I CB 1.528 39.562 38.000 0.058 0.000 1.340 14 I HN 0.686 nan 8.210 nan 0.000 0.455 15 D N 3.648 124.119 120.400 0.119 0.000 2.664 15 D HA 0.151 4.791 4.640 -0.000 0.000 0.292 15 D C -1.041 175.303 176.300 0.072 0.000 1.214 15 D CA -0.473 53.618 54.000 0.151 0.000 0.932 15 D CB 1.092 42.005 40.800 0.187 0.000 1.420 15 D HN 0.236 nan 8.370 nan 0.000 0.471 16 D N -0.126 120.345 120.400 0.117 0.000 2.483 16 D HA 0.393 5.033 4.640 -0.000 0.000 0.220 16 D C -1.023 175.332 176.300 0.093 0.000 1.173 16 D CA 0.163 54.224 54.000 0.102 0.000 0.964 16 D CB -0.618 40.303 40.800 0.202 0.000 1.046 16 D HN 0.535 nan 8.370 nan 0.000 0.517 17 S N 2.036 117.773 115.700 0.062 0.000 2.558 17 S HA 0.413 4.883 4.470 -0.000 0.000 0.277 17 S C -2.418 172.205 174.600 0.039 0.000 1.143 17 S CA -1.057 57.175 58.200 0.055 0.000 0.865 17 S CB 1.758 64.992 63.200 0.056 0.000 1.102 17 S HN -0.030 nan 8.310 nan 0.000 0.454 18 P HA -0.053 nan 4.420 nan 0.000 0.215 18 P C 1.709 179.025 177.300 0.026 0.000 1.157 18 P CA 2.283 65.401 63.100 0.031 0.000 0.874 18 P CB -0.180 31.539 31.700 0.032 0.000 0.790 19 A N 0.001 122.833 122.820 0.020 0.000 1.902 19 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 19 A C 2.348 179.933 177.584 0.001 0.000 1.181 19 A CA 2.175 54.213 52.037 0.002 0.000 0.623 19 A CB -1.626 17.361 19.000 -0.020 0.000 0.818 19 A HN 0.202 nan 8.150 nan 0.000 0.443 20 A N -0.962 121.865 122.820 0.011 0.000 1.972 20 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 20 A C 2.171 179.770 177.584 0.025 0.000 1.169 20 A CA 1.779 53.827 52.037 0.018 0.000 0.635 20 A CB -0.501 18.517 19.000 0.030 0.000 0.810 20 A HN 0.691 nan 8.150 nan 0.000 0.446 21 Q N -0.425 119.390 119.800 0.025 0.000 2.046 21 Q HA -0.106 4.233 4.340 -0.000 0.000 0.200 21 Q C 2.044 178.069 176.000 0.041 0.000 0.975 21 Q CA 1.882 57.701 55.803 0.027 0.000 0.836 21 Q CB -0.224 28.528 28.738 0.022 0.000 0.896 21 Q HN 0.553 nan 8.270 nan 0.000 0.428 22 V N 0.160 120.100 119.914 0.044 0.000 2.809 22 V HA -0.079 4.041 4.120 -0.000 0.000 0.256 22 V C 1.968 178.119 176.094 0.095 0.000 1.080 22 V CA 1.732 64.072 62.300 0.067 0.000 1.102 22 V CB -0.544 31.316 31.823 0.063 0.000 0.705 22 V HN 0.444 nan 8.190 nan 0.000 0.475 23 A N 0.016 122.873 122.820 0.061 0.000 1.902 23 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 23 A C 2.350 180.016 177.584 0.135 0.000 1.181 23 A CA 2.259 54.341 52.037 0.074 0.000 0.623 23 A CB -0.843 18.165 19.000 0.014 0.000 0.818 23 A HN 0.509 nan 8.150 nan 0.000 0.443 24 V N 0.169 120.138 119.914 0.092 0.000 2.358 24 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 24 V C 2.628 178.774 176.094 0.088 0.000 1.047 24 V CA 2.134 64.484 62.300 0.082 0.000 1.035 24 V CB -0.846 31.005 31.823 0.046 0.000 0.658 24 V HN 0.536 nan 8.190 nan 0.000 0.452 25 R N -1.322 119.233 120.500 0.091 0.000 2.080 25 R HA -0.250 4.090 4.340 -0.000 0.000 0.236 25 R C 2.151 178.508 176.300 0.096 0.000 1.137 25 R CA 2.260 58.404 56.100 0.074 0.000 0.943 25 R CB -0.582 29.763 30.300 0.076 0.000 0.846 25 R HN 0.632 nan 8.270 nan 0.000 0.431 26 W N 1.374 122.669 121.300 -0.008 0.000 2.355 26 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 26 W C 2.431 178.943 176.519 -0.011 0.000 1.206 26 W CA 2.039 59.380 57.345 -0.008 0.000 1.284 26 W CB -0.267 29.189 29.460 -0.007 0.000 1.145 26 W HN 0.144 nan 8.180 nan 0.000 0.502 27 A N 0.547 123.581 122.820 0.357 0.000 1.908 27 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 27 A C 2.043 179.618 177.584 -0.015 0.000 1.181 27 A CA 2.645 54.812 52.037 0.216 0.000 0.627 27 A CB -1.570 17.557 19.000 0.211 0.000 0.818 27 A HN 0.412 nan 8.150 nan 0.000 0.445 28 A N -0.362 122.445 122.820 -0.021 0.000 1.877 28 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 28 A C 2.244 179.744 177.584 -0.140 0.000 1.186 28 A CA 1.558 53.557 52.037 -0.064 0.000 0.620 28 A CB -0.509 18.467 19.000 -0.040 0.000 0.822 28 A HN 0.431 nan 8.150 nan 0.000 0.443 29 R N -0.299 120.078 120.500 -0.204 0.000 2.083 29 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 29 R C 1.850 177.943 176.300 -0.345 0.000 1.137 29 R CA 1.944 57.876 56.100 -0.280 0.000 0.951 29 R CB -1.005 29.091 30.300 -0.339 0.000 0.851 29 R HN 0.717 nan 8.270 nan 0.000 0.434 30 D N -0.004 120.091 120.400 -0.508 0.000 2.117 30 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 30 D C 1.786 177.944 176.300 -0.237 0.000 0.982 30 D CA 1.338 55.040 54.000 -0.496 0.000 0.828 30 D CB 0.041 40.356 40.800 -0.808 0.000 0.967 30 D HN 0.240 nan 8.370 nan 0.000 0.464 31 A N 0.333 123.054 122.820 -0.165 0.000 1.933 31 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 31 A C 2.090 179.618 177.584 -0.092 0.000 1.175 31 A CA 1.697 53.679 52.037 -0.091 0.000 0.628 31 A CB -0.675 18.290 19.000 -0.060 0.000 0.814 31 A HN 0.376 nan 8.150 nan 0.000 0.444 32 E N -0.627 119.505 120.200 -0.113 0.000 2.047 32 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 32 E C 1.909 178.451 176.600 -0.097 0.000 0.987 32 E CA 1.256 57.596 56.400 -0.100 0.000 0.799 32 E CB -0.203 29.428 29.700 -0.115 0.000 0.752 32 E HN 0.397 nan 8.360 nan 0.000 0.449 33 L N 1.403 122.552 121.223 -0.124 0.000 2.012 33 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 33 L C 2.193 179.024 176.870 -0.065 0.000 1.073 33 L CA 1.846 56.624 54.840 -0.102 0.000 0.748 33 L CB -0.238 41.739 42.059 -0.137 0.000 0.891 33 L HN 0.032 nan 8.230 nan 0.000 0.431 34 R N -0.553 119.908 120.500 -0.065 0.000 2.299 34 R HA 0.034 4.374 4.340 -0.000 0.000 0.197 34 R C -0.012 176.273 176.300 -0.025 0.000 0.971 34 R CA -0.112 55.969 56.100 -0.032 0.000 1.030 34 R CB 0.045 30.331 30.300 -0.024 0.000 0.932 34 R HN 0.043 nan 8.270 nan 0.000 0.477 35 K N 1.178 121.555 120.400 -0.039 0.000 3.451 35 K HA -0.173 4.146 4.320 -0.000 0.000 0.273 35 K C -0.391 176.191 176.600 -0.030 0.000 0.944 35 K CA 0.999 57.265 56.287 -0.035 0.000 0.734 35 K CB -1.914 30.572 32.500 -0.025 0.000 1.437 35 K HN 0.519 nan 8.250 nan 0.000 0.454 36 I N -4.142 116.407 120.570 -0.035 0.000 3.042 36 I HA 0.611 4.781 4.170 -0.000 0.000 0.310 36 I C -2.505 173.585 176.117 -0.047 0.000 1.117 36 I CA -3.163 58.118 61.300 -0.032 0.000 1.003 36 I CB 2.438 40.428 38.000 -0.016 0.000 1.228 36 I HN -0.260 nan 8.210 nan 0.000 0.443 37 P HA 0.113 nan 4.420 nan 0.000 0.266 37 P C -0.951 176.312 177.300 -0.062 0.000 1.195 37 P CA 0.020 63.066 63.100 -0.091 0.000 0.768 37 P CB 0.456 32.087 31.700 -0.115 0.000 0.838 38 L N 3.589 124.771 121.223 -0.067 0.000 2.307 38 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 38 L C -0.543 176.322 176.870 -0.008 0.000 1.023 38 L CA 0.328 55.153 54.840 -0.025 0.000 0.810 38 L CB 1.343 43.392 42.059 -0.017 0.000 1.231 38 L HN 0.228 nan 8.230 nan 0.000 0.423 39 T N 6.130 120.700 114.554 0.027 0.000 2.833 39 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 39 T C -0.631 174.108 174.700 0.064 0.000 1.015 39 T CA -0.301 61.837 62.100 0.063 0.000 0.963 39 T CB 0.669 69.577 68.868 0.068 0.000 0.955 39 T HN 0.275 nan 8.240 nan 0.000 0.449 40 L N 3.794 125.058 121.223 0.068 0.000 2.292 40 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 40 L C -0.194 176.713 176.870 0.061 0.000 1.065 40 L CA -0.341 54.534 54.840 0.057 0.000 0.806 40 L CB 1.196 43.282 42.059 0.045 0.000 1.175 40 L HN 0.361 nan 8.230 nan 0.000 0.431 41 V N 2.143 122.096 119.914 0.064 0.000 2.577 41 V HA 0.366 4.486 4.120 -0.000 0.000 0.303 41 V C -1.121 175.034 176.094 0.102 0.000 1.042 41 V CA -0.714 61.625 62.300 0.066 0.000 0.872 41 V CB 1.680 33.529 31.823 0.044 0.000 0.998 41 V HN 0.772 nan 8.190 nan 0.000 0.423 42 H N 3.364 122.429 119.070 -0.008 0.000 2.547 42 H HA 0.805 5.361 4.556 -0.000 0.000 0.342 42 H C -0.283 175.042 175.328 -0.004 0.000 1.048 42 H CA 0.034 56.076 56.048 -0.011 0.000 1.204 42 H CB 1.725 31.465 29.762 -0.037 0.000 1.493 42 H HN 0.887 nan 8.280 nan 0.000 0.511 43 A N 4.791 127.321 122.820 -0.483 0.000 2.288 43 A HA 0.567 4.887 4.320 -0.000 0.000 0.320 43 A C -0.818 176.499 177.584 -0.444 0.000 1.217 43 A CA -0.373 51.462 52.037 -0.335 0.000 0.840 43 A CB 0.336 19.236 19.000 -0.165 0.000 1.179 43 A HN 0.722 nan 8.150 nan 0.000 0.504 44 V N 1.042 120.810 119.914 -0.243 0.000 2.448 44 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 44 V C 0.153 176.222 176.094 -0.042 0.000 1.025 44 V CA -0.454 61.779 62.300 -0.111 0.000 0.859 44 V CB 1.260 33.084 31.823 0.001 0.000 0.988 44 V HN 0.835 nan 8.190 nan 0.000 0.431 45 S N 6.367 122.056 115.700 -0.017 0.000 2.422 45 S HA 0.450 4.920 4.470 -0.000 0.000 0.283 45 S C -0.830 173.782 174.600 0.020 0.000 1.163 45 S CA -1.019 57.180 58.200 -0.002 0.000 1.054 45 S CB 0.912 64.112 63.200 -0.001 0.000 0.967 45 S HN 0.872 nan 8.310 nan 0.000 0.499 46 P HA 0.057 nan 4.420 nan 0.000 0.241 46 P C 0.046 177.363 177.300 0.029 0.000 1.191 46 P CA 0.458 63.576 63.100 0.031 0.000 0.771 46 P CB 0.194 31.908 31.700 0.023 0.000 0.929 47 E N 0.181 120.393 120.200 0.020 0.000 2.238 47 E HA 0.395 4.745 4.350 -0.000 0.000 0.267 47 E C -1.349 175.258 176.600 0.013 0.000 0.887 47 E CA -0.858 55.553 56.400 0.017 0.000 0.769 47 E CB 2.365 32.073 29.700 0.014 0.000 1.187 47 E HN -0.315 nan 8.360 nan 0.000 0.416 48 V N 3.364 123.284 119.914 0.010 0.000 2.315 48 V HA 0.300 4.420 4.120 -0.000 0.000 0.265 48 V C 0.056 176.148 176.094 -0.003 0.000 1.019 48 V CA -0.651 61.649 62.300 -0.000 0.000 0.824 48 V CB 0.613 32.432 31.823 -0.006 0.000 1.072 48 V HN 0.797 nan 8.190 nan 0.000 0.448 49 A N 2.593 125.414 122.820 0.002 0.000 2.572 49 A HA 0.350 4.670 4.320 -0.000 0.000 0.256 49 A C 0.609 178.192 177.584 -0.001 0.000 1.041 49 A CA 1.310 53.354 52.037 0.013 0.000 0.790 49 A CB -0.011 19.001 19.000 0.019 0.000 0.947 49 A HN 0.720 nan 8.150 nan 0.000 0.518 50 T N 1.952 116.521 114.554 0.025 0.000 2.916 50 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 50 T C 0.675 175.468 174.700 0.154 0.000 1.064 50 T CA -0.522 61.590 62.100 0.020 0.000 1.011 50 T CB 0.368 69.241 68.868 0.008 0.000 1.152 50 T HN 0.574 nan 8.240 nan 0.000 0.510 51 W N 1.513 122.811 121.300 -0.004 0.000 2.363 51 W HA 0.036 4.696 4.660 -0.000 0.000 0.296 51 W C 1.782 178.299 176.519 -0.004 0.000 1.212 51 W CA 0.435 57.778 57.345 -0.004 0.000 1.260 51 W CB -1.016 28.441 29.460 -0.005 0.000 1.131 51 W HN 0.521 nan 8.180 nan 0.000 0.530 52 L N 0.240 121.596 121.223 0.221 0.000 2.376 52 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 52 L C 0.919 177.838 176.870 0.082 0.000 1.133 52 L CA 1.131 56.043 54.840 0.119 0.000 0.816 52 L CB -1.224 40.888 42.059 0.087 0.000 0.933 52 L HN 0.040 nan 8.230 nan 0.000 0.449 53 E N -0.909 119.345 120.200 0.091 0.000 2.389 53 E HA -0.188 4.162 4.350 -0.000 0.000 0.243 53 E C -0.580 176.045 176.600 0.042 0.000 1.154 53 E CA -0.050 56.388 56.400 0.063 0.000 0.723 53 E CB -1.455 28.277 29.700 0.053 0.000 1.261 53 E HN 0.172 nan 8.360 nan 0.000 0.390 54 V N 0.909 120.847 119.914 0.039 0.000 2.435 54 V HA 0.332 4.452 4.120 -0.000 0.000 0.290 54 V C -1.282 174.825 176.094 0.022 0.000 1.030 54 V CA -1.395 60.921 62.300 0.026 0.000 0.881 54 V CB 1.352 33.188 31.823 0.023 0.000 0.983 54 V HN 0.098 nan 8.190 nan 0.000 0.445 55 P HA 0.312 nan 4.420 nan 0.000 0.275 55 P C -0.893 176.416 177.300 0.014 0.000 1.270 55 P CA -0.619 62.491 63.100 0.017 0.000 0.791 55 P CB 0.378 32.088 31.700 0.017 0.000 1.089 56 L N 1.153 122.386 121.223 0.016 0.000 2.349 56 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 56 L C -1.999 174.881 176.870 0.016 0.000 1.115 56 L CA -1.389 53.459 54.840 0.015 0.000 0.820 56 L CB -0.764 41.309 42.059 0.024 0.000 1.135 56 L HN 0.271 nan 8.230 nan 0.000 0.445 57 P HA 0.021 nan 4.420 nan 0.000 0.260 57 P C -2.024 175.290 177.300 0.024 0.000 1.185 57 P CA -0.720 62.386 63.100 0.011 0.000 0.763 57 P CB 0.041 31.740 31.700 -0.001 0.000 0.776 58 P HA -0.145 nan 4.420 nan 0.000 0.226 58 P C 1.446 178.775 177.300 0.049 0.000 1.146 58 P CA 1.438 64.559 63.100 0.036 0.000 0.773 58 P CB -0.093 31.623 31.700 0.028 0.000 0.772 59 G N -0.651 108.177 108.800 0.046 0.000 2.408 59 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 59 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 59 G C 1.562 176.521 174.900 0.099 0.000 1.156 59 G CA 0.228 45.365 45.100 0.062 0.000 0.793 59 G HN 0.161 nan 8.290 nan 0.000 0.535 60 V N 0.560 120.519 119.914 0.074 0.000 2.453 60 V HA -0.026 4.094 4.120 -0.000 0.000 0.247 60 V C 2.732 178.947 176.094 0.202 0.000 1.048 60 V CA 1.165 63.527 62.300 0.104 0.000 1.049 60 V CB -0.198 31.636 31.823 0.019 0.000 0.672 60 V HN 0.338 nan 8.190 nan 0.000 0.457 61 L N -0.587 120.715 121.223 0.132 0.000 2.131 61 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 61 L C 2.718 179.662 176.870 0.124 0.000 1.092 61 L CA 1.582 56.494 54.840 0.120 0.000 0.759 61 L CB -0.216 41.887 42.059 0.072 0.000 0.903 61 L HN 0.234 nan 8.230 nan 0.000 0.435 62 R N -1.839 118.737 120.500 0.127 0.000 2.119 62 R HA -0.187 4.153 4.340 -0.000 0.000 0.222 62 R C 1.961 178.336 176.300 0.125 0.000 1.088 62 R CA 1.501 57.660 56.100 0.098 0.000 0.984 62 R CB -0.399 29.950 30.300 0.083 0.000 0.884 62 R HN 0.471 nan 8.270 nan 0.000 0.447 63 W N 2.841 124.150 121.300 0.015 0.000 2.363 63 W HA -0.226 4.434 4.660 -0.000 0.000 0.296 63 W C 2.056 178.603 176.519 0.046 0.000 1.212 63 W CA 1.746 59.105 57.345 0.023 0.000 1.260 63 W CB 0.055 29.525 29.460 0.017 0.000 1.131 63 W HN 0.088 nan 8.180 nan 0.000 0.530 64 Q N -0.816 119.058 119.800 0.123 0.000 2.311 64 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 64 Q C 1.853 177.790 176.000 -0.105 0.000 0.954 64 Q CA 0.855 56.599 55.803 -0.099 0.000 0.885 64 Q CB -0.634 28.244 28.738 0.233 0.000 0.963 64 Q HN 0.315 nan 8.270 nan 0.000 0.471 65 Q N 1.166 120.925 119.800 -0.068 0.000 2.123 65 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 65 Q C 1.299 177.174 176.000 -0.209 0.000 0.966 65 Q CA 1.632 57.383 55.803 -0.087 0.000 0.845 65 Q CB -0.110 28.601 28.738 -0.045 0.000 0.907 65 Q HN 0.490 nan 8.270 nan 0.000 0.439 66 D N -0.356 119.874 120.400 -0.284 0.000 2.149 66 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 66 D C 1.846 177.729 176.300 -0.696 0.000 0.972 66 D CA 1.063 54.795 54.000 -0.448 0.000 0.835 66 D CB 0.050 40.651 40.800 -0.331 0.000 0.966 66 D HN 0.302 nan 8.370 nan 0.000 0.476 67 H N -0.760 117.859 119.070 -0.752 0.000 2.357 67 H HA 0.063 4.619 4.556 -0.000 0.000 0.301 67 H C 2.029 177.074 175.328 -0.472 0.000 1.082 67 H CA 2.266 57.907 56.048 -0.680 0.000 1.342 67 H CB -0.514 28.640 29.762 -1.014 0.000 1.389 67 H HN 0.148 nan 8.280 nan 0.000 0.511 68 G N 0.363 108.884 108.800 -0.465 0.000 2.418 68 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 68 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 68 G C 1.850 176.517 174.900 -0.389 0.000 1.158 68 G CA 0.535 45.349 45.100 -0.477 0.000 0.771 68 G HN 0.349 nan 8.290 nan 0.000 0.545 69 R N -0.408 119.886 120.500 -0.343 0.000 2.091 69 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 69 R C 2.309 178.476 176.300 -0.222 0.000 1.136 69 R CA 1.728 57.663 56.100 -0.274 0.000 0.959 69 R CB -0.398 29.715 30.300 -0.312 0.000 0.856 69 R HN 0.621 nan 8.270 nan 0.000 0.437 70 H N -0.724 118.198 119.070 -0.247 0.000 2.357 70 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 70 H C 1.945 177.126 175.328 -0.245 0.000 1.082 70 H CA 0.805 56.722 56.048 -0.218 0.000 1.342 70 H CB 0.171 29.808 29.762 -0.209 0.000 1.389 70 H HN 0.046 nan 8.280 nan 0.000 0.511 71 L N 0.612 121.675 121.223 -0.266 0.000 1.989 71 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 71 L C 2.133 178.903 176.870 -0.167 0.000 1.071 71 L CA 1.294 55.965 54.840 -0.282 0.000 0.749 71 L CB -0.643 41.116 42.059 -0.500 0.000 0.890 71 L HN 0.347 nan 8.230 nan 0.000 0.431 72 I N -0.382 120.091 120.570 -0.162 0.000 2.163 72 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 72 I C 2.259 178.344 176.117 -0.053 0.000 1.085 72 I CA 1.329 62.577 61.300 -0.087 0.000 1.347 72 I CB -1.393 36.563 38.000 -0.074 0.000 1.044 72 I HN 0.300 nan 8.210 nan 0.000 0.408 73 D N 0.983 121.355 120.400 -0.047 0.000 2.092 73 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 73 D C 1.834 178.119 176.300 -0.024 0.000 0.994 73 D CA 1.417 55.404 54.000 -0.022 0.000 0.828 73 D CB -0.269 40.533 40.800 0.003 0.000 0.963 73 D HN 0.289 nan 8.370 nan 0.000 0.450 74 D N 0.323 120.702 120.400 -0.034 0.000 2.092 74 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 74 D C 2.032 178.317 176.300 -0.026 0.000 0.994 74 D CA 1.550 55.531 54.000 -0.033 0.000 0.828 74 D CB -0.437 40.337 40.800 -0.043 0.000 0.963 74 D HN 0.137 nan 8.370 nan 0.000 0.450 75 A N 0.669 123.470 122.820 -0.032 0.000 1.892 75 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 75 A C 2.441 180.020 177.584 -0.008 0.000 1.188 75 A CA 1.171 53.198 52.037 -0.017 0.000 0.631 75 A CB -0.942 18.046 19.000 -0.019 0.000 0.822 75 A HN 0.270 nan 8.150 nan 0.000 0.447 76 L N -1.031 120.186 121.223 -0.010 0.000 2.127 76 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 76 L C 2.545 179.411 176.870 -0.006 0.000 1.089 76 L CA 1.293 56.130 54.840 -0.004 0.000 0.757 76 L CB -0.370 41.687 42.059 -0.003 0.000 0.899 76 L HN 0.270 nan 8.230 nan 0.000 0.434 77 K N -0.318 120.077 120.400 -0.009 0.000 2.116 77 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 77 K C 2.063 178.658 176.600 -0.008 0.000 1.052 77 K CA 0.847 57.128 56.287 -0.009 0.000 0.952 77 K CB -0.290 32.203 32.500 -0.011 0.000 0.729 77 K HN 0.149 nan 8.250 nan 0.000 0.446 78 V N 1.170 121.080 119.914 -0.006 0.000 2.407 78 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 78 V C 2.446 178.538 176.094 -0.004 0.000 1.055 78 V CA 1.207 63.506 62.300 -0.002 0.000 1.049 78 V CB -0.390 31.436 31.823 0.004 0.000 0.662 78 V HN -0.047 nan 8.190 nan 0.000 0.455 79 V N 1.229 121.141 119.914 -0.004 0.000 2.332 79 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 79 V C 2.520 178.603 176.094 -0.019 0.000 1.055 79 V CA 2.416 64.711 62.300 -0.009 0.000 1.038 79 V CB -0.731 31.088 31.823 -0.005 0.000 0.651 79 V HN 0.874 nan 8.190 nan 0.000 0.450 80 E N -0.318 119.872 120.200 -0.016 0.000 2.299 80 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 80 E C 1.983 178.569 176.600 -0.022 0.000 0.998 80 E CA 0.752 57.140 56.400 -0.021 0.000 0.851 80 E CB -0.232 29.459 29.700 -0.016 0.000 0.795 80 E HN 0.661 nan 8.360 nan 0.000 0.492 81 Q N 0.474 120.264 119.800 -0.018 0.000 2.172 81 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 81 Q C 2.080 178.065 176.000 -0.024 0.000 0.964 81 Q CA 1.432 57.225 55.803 -0.016 0.000 0.855 81 Q CB 0.027 28.760 28.738 -0.009 0.000 0.918 81 Q HN 0.446 nan 8.270 nan 0.000 0.444 82 A N 0.331 123.134 122.820 -0.028 0.000 2.081 82 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 82 A C 0.959 178.499 177.584 -0.073 0.000 1.158 82 A CA -0.049 51.963 52.037 -0.042 0.000 0.724 82 A CB 0.279 19.259 19.000 -0.032 0.000 0.826 82 A HN 0.103 nan 8.150 nan 0.000 0.463 83 S N 1.043 116.704 115.700 -0.066 0.000 2.498 83 S HA 0.195 4.665 4.470 -0.000 0.000 0.281 83 S C 0.937 175.482 174.600 -0.092 0.000 1.265 83 S CA -0.383 57.769 58.200 -0.081 0.000 1.071 83 S CB 0.783 63.947 63.200 -0.060 0.000 0.894 83 S HN 0.271 nan 8.310 nan 0.000 0.491 84 L N 3.791 124.935 121.223 -0.132 0.000 2.072 84 L HA 0.094 4.433 4.340 -0.000 0.000 0.205 84 L C 1.839 178.652 176.870 -0.096 0.000 1.079 84 L CA 1.819 56.570 54.840 -0.148 0.000 0.752 84 L CB -0.601 41.301 42.059 -0.260 0.000 0.906 84 L HN 0.577 nan 8.230 nan 0.000 0.436 85 R N -2.376 118.073 120.500 -0.085 0.000 2.400 85 R HA 0.456 4.796 4.340 -0.000 0.000 0.112 85 R C 1.474 177.745 176.300 -0.048 0.000 1.488 85 R CA 0.294 56.360 56.100 -0.057 0.000 1.275 85 R CB -0.748 29.521 30.300 -0.051 0.000 1.084 85 R HN -0.048 nan 8.270 nan 0.000 0.426 86 A N 0.874 123.668 122.820 -0.043 0.000 2.208 86 A HA 0.326 4.646 4.320 -0.000 0.000 0.209 86 A C 0.877 178.437 177.584 -0.041 0.000 1.161 86 A CA 0.959 52.974 52.037 -0.036 0.000 0.782 86 A CB -0.766 18.216 19.000 -0.030 0.000 0.816 86 A HN 0.740 nan 8.150 nan 0.000 0.477 87 G N -0.934 107.834 108.800 -0.054 0.000 2.750 87 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.228 87 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.228 87 G C -2.927 171.939 174.900 -0.056 0.000 1.367 87 G CA -0.433 44.632 45.100 -0.058 0.000 0.871 87 G HN 0.296 nan 8.290 nan 0.000 0.560 88 P HA 0.244 nan 4.420 nan 0.000 0.269 88 P C -1.714 175.555 177.300 -0.051 0.000 1.209 88 P CA -0.699 62.367 63.100 -0.057 0.000 0.776 88 P CB 0.301 31.968 31.700 -0.056 0.000 0.876 89 P HA -0.028 nan 4.420 nan 0.000 0.223 89 P C -0.217 177.048 177.300 -0.059 0.000 1.151 89 P CA 1.501 64.572 63.100 -0.048 0.000 0.787 89 P CB 0.295 31.967 31.700 -0.046 0.000 0.788 90 T N -0.739 113.763 114.554 -0.087 0.000 3.032 90 T HA 0.402 4.752 4.350 -0.000 0.000 0.312 90 T C -1.185 173.429 174.700 -0.143 0.000 1.078 90 T CA -0.451 61.568 62.100 -0.136 0.000 1.028 90 T CB 2.093 70.821 68.868 -0.234 0.000 1.091 90 T HN -0.462 nan 8.240 nan 0.000 0.457 91 V N 4.019 123.886 119.914 -0.079 0.000 2.444 91 V HA 0.511 4.631 4.120 -0.000 0.000 0.294 91 V C -0.568 175.614 176.094 0.147 0.000 1.022 91 V CA -0.738 61.558 62.300 -0.006 0.000 0.850 91 V CB 1.366 33.200 31.823 0.019 0.000 0.992 91 V HN 0.907 nan 8.190 nan 0.000 0.426 92 H N 1.892 120.962 119.070 0.001 0.000 2.690 92 H HA 0.691 5.247 4.556 -0.000 0.000 0.368 92 H C -0.463 174.866 175.328 0.003 0.000 1.150 92 H CA -0.716 55.333 56.048 0.001 0.000 1.174 92 H CB 2.321 32.085 29.762 0.003 0.000 1.684 92 H HN 0.713 nan 8.280 nan 0.000 0.538 93 S N 2.324 118.078 115.700 0.091 0.000 2.521 93 S HA 0.462 4.932 4.470 -0.000 0.000 0.295 93 S C -0.711 173.895 174.600 0.010 0.000 1.098 93 S CA -1.068 57.158 58.200 0.042 0.000 0.999 93 S CB 2.534 65.744 63.200 0.016 0.000 1.034 93 S HN 0.646 nan 8.310 nan 0.000 0.483 94 E N 1.619 121.833 120.200 0.024 0.000 2.272 94 E HA 0.474 4.824 4.350 -0.000 0.000 0.269 94 E C -1.187 175.429 176.600 0.027 0.000 0.877 94 E CA -0.666 55.740 56.400 0.010 0.000 0.755 94 E CB 2.245 31.954 29.700 0.014 0.000 1.192 94 E HN 0.610 nan 8.360 nan 0.000 0.422 95 I N 2.822 123.402 120.570 0.017 0.000 2.359 95 I HA 0.225 4.395 4.170 -0.000 0.000 0.284 95 I C -0.649 175.472 176.117 0.006 0.000 1.018 95 I CA -0.850 60.471 61.300 0.035 0.000 1.173 95 I CB 1.300 39.325 38.000 0.041 0.000 1.326 95 I HN 0.156 nan 8.210 nan 0.000 0.462 96 V N 8.561 128.467 119.914 -0.012 0.000 2.407 96 V HA 0.263 4.383 4.120 -0.000 0.000 0.278 96 V C -1.806 174.268 176.094 -0.034 0.000 1.037 96 V CA -1.474 60.813 62.300 -0.022 0.000 0.900 96 V CB 1.322 33.131 31.823 -0.023 0.000 0.983 96 V HN 0.562 nan 8.190 nan 0.000 0.459 97 P HA 0.369 nan 4.420 nan 0.000 0.225 97 P C -0.354 176.936 177.300 -0.017 0.000 1.768 97 P CA 0.361 63.452 63.100 -0.015 0.000 0.943 97 P CB 0.449 32.147 31.700 -0.003 0.000 1.936 98 A N 0.540 123.343 122.820 -0.030 0.000 2.567 98 A HA 0.767 5.087 4.320 -0.000 0.000 0.289 98 A C -0.844 176.719 177.584 -0.036 0.000 1.177 98 A CA -0.699 51.323 52.037 -0.025 0.000 0.694 98 A CB 0.834 19.822 19.000 -0.020 0.000 1.292 98 A HN 0.230 nan 8.150 nan 0.000 0.425 99 A N -0.453 122.350 122.820 -0.027 0.000 2.407 99 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 99 A C 1.401 178.965 177.584 -0.034 0.000 1.082 99 A CA 0.513 52.533 52.037 -0.029 0.000 0.785 99 A CB -0.150 18.839 19.000 -0.018 0.000 1.020 99 A HN 2.239 nan 8.150 nan 0.000 0.489 100 A N 2.002 124.800 122.820 -0.038 0.000 1.851 100 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 100 A C 2.024 179.600 177.584 -0.013 0.000 1.195 100 A CA 2.103 54.120 52.037 -0.034 0.000 0.622 100 A CB -1.170 17.812 19.000 -0.030 0.000 0.831 100 A HN 0.922 nan 8.150 nan 0.000 0.444 101 V N 0.718 120.628 119.914 -0.006 0.000 2.233 101 V HA -0.189 3.930 4.120 -0.000 0.000 0.247 101 V C -0.047 176.046 176.094 -0.001 0.000 1.050 101 V CA 2.636 64.938 62.300 0.003 0.000 1.010 101 V CB -1.754 30.069 31.823 0.001 0.000 0.637 101 V HN 0.399 nan 8.190 nan 0.000 0.444 102 P HA -0.115 nan 4.420 nan 0.000 0.215 102 P C 1.824 179.122 177.300 -0.003 0.000 1.153 102 P CA 1.719 64.810 63.100 -0.015 0.000 0.853 102 P CB -0.223 31.463 31.700 -0.022 0.000 0.788 103 T N -0.215 114.335 114.554 -0.007 0.000 2.674 103 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 103 T C 1.761 176.466 174.700 0.008 0.000 1.039 103 T CA 1.200 63.297 62.100 -0.005 0.000 1.150 103 T CB -0.919 67.939 68.868 -0.017 0.000 0.864 103 T HN 0.053 nan 8.240 nan 0.000 0.427 104 L N 0.595 121.827 121.223 0.014 0.000 2.072 104 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 104 L C 2.680 179.581 176.870 0.052 0.000 1.079 104 L CA 0.648 55.506 54.840 0.029 0.000 0.752 104 L CB -0.639 41.436 42.059 0.026 0.000 0.906 104 L HN 0.122 nan 8.230 nan 0.000 0.436 105 V N 0.291 120.243 119.914 0.063 0.000 2.332 105 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 105 V C 2.193 178.355 176.094 0.114 0.000 1.055 105 V CA 2.294 64.667 62.300 0.121 0.000 1.038 105 V CB -0.469 31.426 31.823 0.121 0.000 0.651 105 V HN 0.507 nan 8.190 nan 0.000 0.450 106 D N -0.586 119.841 120.400 0.044 0.000 2.117 106 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 106 D C 2.140 178.434 176.300 -0.009 0.000 0.982 106 D CA 1.473 55.469 54.000 -0.006 0.000 0.828 106 D CB -0.129 40.663 40.800 -0.013 0.000 0.967 106 D HN 0.369 nan 8.370 nan 0.000 0.464 107 M N -0.059 119.550 119.600 0.016 0.000 2.319 107 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 107 M C 2.115 178.434 176.300 0.032 0.000 1.068 107 M CA 1.011 56.323 55.300 0.019 0.000 1.118 107 M CB -0.103 32.513 32.600 0.026 0.000 1.395 107 M HN 0.094 nan 8.290 nan 0.000 0.435 108 S N 0.428 116.161 115.700 0.057 0.000 2.469 108 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 108 S C 1.583 176.231 174.600 0.081 0.000 0.998 108 S CA 0.787 59.037 58.200 0.084 0.000 0.957 108 S CB -0.462 62.814 63.200 0.127 0.000 0.764 108 S HN 0.473 nan 8.310 nan 0.000 0.514 109 K N 0.892 121.304 120.400 0.019 0.000 2.360 109 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 109 K C 0.414 177.016 176.600 0.004 0.000 1.046 109 K CA 1.175 57.444 56.287 -0.031 0.000 0.945 109 K CB -0.061 32.354 32.500 -0.142 0.000 0.750 109 K HN 0.472 nan 8.250 nan 0.000 0.464 110 D N -0.358 120.052 120.400 0.016 0.000 2.599 110 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 110 D C -0.703 175.616 176.300 0.032 0.000 1.313 110 D CA 0.074 54.086 54.000 0.021 0.000 0.815 110 D CB 0.982 41.791 40.800 0.014 0.000 1.077 110 D HN 0.072 nan 8.370 nan 0.000 0.492 111 A N 0.106 122.952 122.820 0.043 0.000 2.337 111 A HA 0.502 4.822 4.320 -0.000 0.000 0.331 111 A C 1.177 178.792 177.584 0.053 0.000 1.137 111 A CA -0.461 51.604 52.037 0.047 0.000 0.807 111 A CB 1.673 20.705 19.000 0.053 0.000 1.250 111 A HN -0.062 nan 8.150 nan 0.000 0.468 112 V N 1.039 120.985 119.914 0.052 0.000 2.446 112 V HA 0.114 4.234 4.120 -0.000 0.000 0.244 112 V C 0.528 176.664 176.094 0.070 0.000 1.039 112 V CA 1.301 63.636 62.300 0.058 0.000 1.045 112 V CB -0.596 31.259 31.823 0.053 0.000 0.681 112 V HN 0.622 nan 8.190 nan 0.000 0.459 113 L N -0.436 120.835 121.223 0.080 0.000 2.393 113 L HA 0.597 4.937 4.340 -0.000 0.000 0.260 113 L C -0.986 175.932 176.870 0.081 0.000 1.002 113 L CA -0.622 54.273 54.840 0.093 0.000 0.818 113 L CB 2.335 44.487 42.059 0.154 0.000 1.369 113 L HN 0.155 nan 8.230 nan 0.000 0.412 114 M N 2.804 122.438 119.600 0.057 0.000 2.134 114 M HA 0.539 5.019 4.480 -0.000 0.000 0.310 114 M C -1.712 174.596 176.300 0.012 0.000 0.966 114 M CA -0.341 54.984 55.300 0.041 0.000 0.922 114 M CB 1.466 34.084 32.600 0.031 0.000 1.537 114 M HN 0.175 nan 8.290 nan 0.000 0.424 115 V N 6.332 126.262 119.914 0.027 0.000 2.417 115 V HA 0.873 4.993 4.120 -0.000 0.000 0.291 115 V C -0.605 175.476 176.094 -0.022 0.000 1.024 115 V CA -0.618 61.675 62.300 -0.013 0.000 0.861 115 V CB 1.378 33.248 31.823 0.079 0.000 0.985 115 V HN 0.791 nan 8.190 nan 0.000 0.436 116 V N 1.646 121.516 119.914 -0.074 0.000 3.114 116 V HA 0.996 5.116 4.120 -0.000 0.000 0.308 116 V C 0.338 176.366 176.094 -0.110 0.000 1.168 116 V CA -0.490 61.773 62.300 -0.061 0.000 1.015 116 V CB 1.546 33.343 31.823 -0.044 0.000 1.050 116 V HN 0.907 nan 8.190 nan 0.000 0.433 117 G N -0.660 108.090 108.800 -0.083 0.000 2.634 117 G HA2 0.338 4.298 3.960 -0.000 0.000 0.255 117 G HA3 0.338 4.298 3.960 -0.000 0.000 0.255 117 G C 0.828 175.641 174.900 -0.145 0.000 1.205 117 G CA 0.375 45.406 45.100 -0.116 0.000 0.884 117 G HN 1.206 nan 8.290 nan 0.000 0.549 118 C N -0.300 118.881 119.300 -0.198 0.000 2.500 118 C HA 0.334 4.794 4.460 -0.000 0.000 0.279 118 C C 1.033 175.973 174.990 -0.083 0.000 1.288 118 C CA 0.185 59.095 59.018 -0.181 0.000 1.710 118 C CB -1.294 26.311 27.740 -0.224 0.000 2.052 118 C HN 0.455 nan 8.230 nan 0.000 0.488 119 L N -0.410 120.783 121.223 -0.051 0.000 2.341 119 L HA 0.637 4.976 4.340 -0.000 0.000 0.267 119 L C 0.575 177.445 176.870 0.001 0.000 1.009 119 L CA -0.101 54.726 54.840 -0.022 0.000 0.819 119 L CB 1.720 43.770 42.059 -0.016 0.000 1.323 119 L HN 0.336 nan 8.230 nan 0.000 0.425 120 G N -0.587 108.227 108.800 0.022 0.000 3.119 120 G HA2 0.308 4.268 3.960 -0.000 0.000 0.206 120 G HA3 0.308 4.268 3.960 -0.000 0.000 0.206 120 G C 0.720 175.662 174.900 0.070 0.000 1.313 120 G CA 0.368 45.496 45.100 0.047 0.000 1.010 120 G HN 0.616 nan 8.290 nan 0.000 0.578 121 S N -1.325 114.429 115.700 0.091 0.000 2.481 121 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 121 S C 1.968 176.634 174.600 0.110 0.000 0.996 121 S CA 1.227 59.489 58.200 0.103 0.000 0.942 121 S CB -0.056 63.220 63.200 0.126 0.000 0.768 121 S HN 0.891 nan 8.310 nan 0.000 0.520 122 G N 2.180 111.050 108.800 0.117 0.000 3.141 122 G HA2 0.108 4.068 3.960 -0.000 0.000 0.218 122 G HA3 0.108 4.068 3.960 -0.000 0.000 0.218 122 G C 0.516 175.556 174.900 0.234 0.000 1.170 122 G CA -0.700 44.492 45.100 0.153 0.000 0.769 122 G HN 0.678 nan 8.290 nan 0.000 0.546 123 R N 0.271 120.871 120.500 0.166 0.000 2.679 123 R HA 0.240 4.580 4.340 -0.000 0.000 0.268 123 R C -0.458 176.010 176.300 0.281 0.000 1.044 123 R CA -0.127 56.053 56.100 0.134 0.000 1.105 123 R CB 0.318 30.651 30.300 0.055 0.000 0.989 123 R HN 0.302 nan 8.270 nan 0.000 0.447 124 W N 0.327 121.634 121.300 0.010 0.000 3.137 124 W HA 0.402 5.062 4.660 -0.000 0.000 0.324 124 W C -3.036 173.487 176.519 0.007 0.000 1.253 124 W CA -3.162 54.188 57.345 0.008 0.000 1.183 124 W CB -0.730 28.733 29.460 0.005 0.000 1.424 124 W HN 0.391 nan 8.180 nan 0.000 0.566 125 P HA 0.235 nan 4.420 nan 0.000 0.261 125 P C 0.856 178.091 177.300 -0.108 0.000 1.183 125 P CA 2.546 65.669 63.100 0.038 0.000 0.761 125 P CB 0.375 32.143 31.700 0.113 0.000 0.785 126 G N 2.938 111.636 108.800 -0.171 0.000 2.491 126 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.203 126 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.203 126 G C 0.139 174.862 174.900 -0.296 0.000 1.052 126 G CA -0.627 44.337 45.100 -0.226 0.000 0.675 126 G HN 0.557 nan 8.290 nan 0.000 0.504 127 R N 0.727 120.952 120.500 -0.457 0.000 2.491 127 R HA 0.502 4.842 4.340 -0.000 0.000 0.283 127 R C 0.848 177.021 176.300 -0.212 0.000 1.072 127 R CA -0.272 55.596 56.100 -0.385 0.000 1.048 127 R CB 0.731 30.710 30.300 -0.534 0.000 0.983 127 R HN 0.175 nan 8.270 nan 0.000 0.450 128 L N 2.448 123.582 121.223 -0.148 0.000 2.537 128 L HA 0.262 4.602 4.340 -0.000 0.000 0.224 128 L C -0.057 176.776 176.870 -0.061 0.000 1.065 128 L CA 0.560 55.350 54.840 -0.083 0.000 0.860 128 L CB -0.391 41.630 42.059 -0.064 0.000 1.086 128 L HN 0.447 nan 8.230 nan 0.000 0.482 129 L N -1.072 120.105 121.223 -0.077 0.000 2.431 129 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 129 L C 0.205 177.039 176.870 -0.059 0.000 0.978 129 L CA -0.251 54.553 54.840 -0.059 0.000 0.822 129 L CB 1.839 43.868 42.059 -0.049 0.000 1.310 129 L HN 0.034 nan 8.230 nan 0.000 0.409 130 G N 0.331 109.105 108.800 -0.043 0.000 2.528 130 G HA2 0.389 4.349 3.960 -0.000 0.000 0.289 130 G HA3 0.389 4.349 3.960 -0.000 0.000 0.289 130 G C 0.788 175.683 174.900 -0.008 0.000 1.192 130 G CA 0.252 45.340 45.100 -0.021 0.000 0.921 130 G HN 0.795 nan 8.290 nan 0.000 0.512 131 S N -0.876 114.830 115.700 0.010 0.000 2.423 131 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 131 S C 2.081 176.691 174.600 0.017 0.000 1.014 131 S CA 1.419 59.629 58.200 0.018 0.000 0.965 131 S CB -0.177 63.039 63.200 0.027 0.000 0.785 131 S HN 0.254 nan 8.310 nan 0.000 0.495 132 V N 2.695 122.616 119.914 0.012 0.000 2.346 132 V HA -0.095 4.025 4.120 -0.000 0.000 0.244 132 V C 3.119 179.215 176.094 0.003 0.000 1.037 132 V CA 1.727 64.034 62.300 0.011 0.000 1.029 132 V CB -1.081 30.748 31.823 0.010 0.000 0.663 132 V HN 0.768 nan 8.190 nan 0.000 0.454 133 S N 0.062 115.753 115.700 -0.015 0.000 2.370 133 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 133 S C 2.192 176.776 174.600 -0.028 0.000 1.033 133 S CA 1.879 60.057 58.200 -0.036 0.000 1.011 133 S CB -0.809 62.354 63.200 -0.063 0.000 0.852 133 S HN 0.517 nan 8.310 nan 0.000 0.457 134 S N 2.032 117.721 115.700 -0.018 0.000 2.359 134 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 134 S C 2.096 176.704 174.600 0.014 0.000 1.035 134 S CA 1.558 59.751 58.200 -0.011 0.000 1.018 134 S CB -1.362 61.836 63.200 -0.005 0.000 0.876 134 S HN 0.729 nan 8.310 nan 0.000 0.448 135 G N 0.934 109.763 108.800 0.050 0.000 2.422 135 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 135 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 135 G C 1.361 176.345 174.900 0.139 0.000 1.140 135 G CA 0.773 45.952 45.100 0.132 0.000 0.775 135 G HN 0.467 nan 8.290 nan 0.000 0.545 136 L N 0.016 121.273 121.223 0.057 0.000 2.109 136 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 136 L C 2.601 179.467 176.870 -0.007 0.000 1.086 136 L CA 0.779 55.641 54.840 0.037 0.000 0.760 136 L CB -0.707 41.359 42.059 0.010 0.000 0.910 136 L HN 0.065 nan 8.230 nan 0.000 0.437 137 L N -0.627 120.575 121.223 -0.035 0.000 2.127 137 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 137 L C 2.508 179.306 176.870 -0.119 0.000 1.089 137 L CA 1.653 56.450 54.840 -0.071 0.000 0.757 137 L CB -0.724 41.293 42.059 -0.070 0.000 0.899 137 L HN 0.282 nan 8.230 nan 0.000 0.434 138 R N -2.789 117.614 120.500 -0.163 0.000 2.265 138 R HA 0.098 4.438 4.340 -0.000 0.000 0.194 138 R C 1.113 177.046 176.300 -0.611 0.000 0.931 138 R CA 0.407 56.272 56.100 -0.392 0.000 1.032 138 R CB 0.142 30.156 30.300 -0.475 0.000 0.980 138 R HN 0.462 nan 8.270 nan 0.000 0.497 139 H N -1.241 117.786 119.070 -0.072 0.000 3.643 139 H HA 0.329 4.885 4.556 -0.000 0.000 0.256 139 H C 0.021 175.258 175.328 -0.151 0.000 1.107 139 H CA -0.005 55.986 56.048 -0.095 0.000 1.175 139 H CB 0.793 30.535 29.762 -0.032 0.000 1.519 139 H HN 0.077 nan 8.280 nan 0.000 0.565 140 A N 0.554 123.371 122.820 -0.005 0.000 2.520 140 A HA 0.006 4.326 4.320 -0.000 0.000 0.235 140 A C -0.206 177.317 177.584 -0.102 0.000 1.065 140 A CA 0.183 52.228 52.037 0.014 0.000 0.764 140 A CB 0.069 19.082 19.000 0.022 0.000 1.002 140 A HN 0.554 nan 8.150 nan 0.000 0.502 141 H N -0.569 118.521 119.070 0.034 0.000 2.537 141 H HA 0.330 4.886 4.556 -0.000 0.000 0.295 141 H C 0.238 175.581 175.328 0.025 0.000 1.054 141 H CA 0.611 56.677 56.048 0.029 0.000 1.156 141 H CB 0.073 29.853 29.762 0.031 0.000 1.468 141 H HN 0.875 nan 8.280 nan 0.000 0.551 142 C N -3.630 115.721 119.300 0.086 0.000 3.321 142 C HA 0.551 5.011 4.460 -0.000 0.000 0.329 142 C C -2.899 172.108 174.990 0.029 0.000 1.394 142 C CA -2.462 56.593 59.018 0.062 0.000 1.291 142 C CB 1.794 29.578 27.740 0.073 0.000 1.606 142 C HN -0.024 nan 8.230 nan 0.000 0.463 143 P HA 0.320 nan 4.420 nan 0.000 0.267 143 P C -0.780 176.517 177.300 -0.005 0.000 1.200 143 P CA 0.101 63.205 63.100 0.006 0.000 0.772 143 P CB 0.418 32.129 31.700 0.018 0.000 0.855 144 V N 3.939 123.832 119.914 -0.036 0.000 2.448 144 V HA 0.250 4.370 4.120 -0.000 0.000 0.295 144 V C 0.025 176.052 176.094 -0.113 0.000 1.025 144 V CA -0.659 61.606 62.300 -0.058 0.000 0.859 144 V CB 2.049 33.837 31.823 -0.058 0.000 0.988 144 V HN 0.202 nan 8.190 nan 0.000 0.431 145 V N 5.831 125.648 119.914 -0.162 0.000 2.370 145 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 145 V C -0.106 175.799 176.094 -0.314 0.000 1.029 145 V CA -0.517 61.594 62.300 -0.315 0.000 0.870 145 V CB 1.476 32.964 31.823 -0.558 0.000 0.984 145 V HN 0.566 nan 8.190 nan 0.000 0.451 146 I N 6.145 126.522 120.570 -0.322 0.000 2.312 146 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 146 I C -0.228 175.601 176.117 -0.479 0.000 1.008 146 I CA -0.427 60.666 61.300 -0.344 0.000 1.226 146 I CB 1.343 39.169 38.000 -0.290 0.000 1.371 146 I HN 0.420 nan 8.210 nan 0.000 0.468 147 I N 6.622 126.921 120.570 -0.451 0.000 2.392 147 I HA 0.298 4.468 4.170 -0.000 0.000 0.295 147 I C 0.414 176.263 176.117 -0.448 0.000 0.985 147 I CA -0.278 60.788 61.300 -0.391 0.000 1.221 147 I CB 0.910 38.777 38.000 -0.221 0.000 1.366 147 I HN 0.364 nan 8.210 nan 0.000 0.467 148 H N 4.713 123.736 119.070 -0.078 0.000 2.499 148 H HA 0.242 4.798 4.556 -0.000 0.000 0.340 148 H C 0.038 175.351 175.328 -0.026 0.000 1.148 148 H CA -0.571 55.448 56.048 -0.049 0.000 1.215 148 H CB 1.541 31.272 29.762 -0.051 0.000 1.529 148 H HN 0.628 nan 8.280 nan 0.000 0.510 149 D N 0.946 121.402 120.400 0.092 0.000 2.309 149 D HA -0.150 4.490 4.640 -0.000 0.000 0.212 149 D C 0.547 176.880 176.300 0.057 0.000 0.968 149 D CA 0.873 54.907 54.000 0.056 0.000 0.882 149 D CB 0.104 40.929 40.800 0.042 0.000 0.918 149 D HN 0.599 nan 8.370 nan 0.000 0.503 150 E N 0.203 120.442 120.200 0.065 0.000 2.465 150 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 150 E C -0.554 176.073 176.600 0.045 0.000 1.028 150 E CA -0.418 56.007 56.400 0.042 0.000 0.899 150 E CB 0.408 30.120 29.700 0.019 0.000 1.032 150 E HN 0.149 nan 8.360 nan 0.000 0.468 151 D N 1.194 121.638 120.400 0.072 0.000 2.383 151 D HA -0.032 4.608 4.640 -0.000 0.000 0.252 151 D C -0.159 176.187 176.300 0.076 0.000 1.166 151 D CA 0.257 54.303 54.000 0.076 0.000 0.879 151 D CB 1.300 42.159 40.800 0.099 0.000 1.164 151 D HN -0.095 nan 8.370 nan 0.000 0.462 152 S N 2.105 117.847 115.700 0.069 0.000 2.443 152 S HA 0.165 4.635 4.470 -0.000 0.000 0.284 152 S C 0.753 175.418 174.600 0.108 0.000 1.206 152 S CA -0.583 57.660 58.200 0.071 0.000 1.074 152 S CB 0.152 63.383 63.200 0.051 0.000 0.963 152 S HN 0.251 nan 8.310 nan 0.000 0.501 153 V N 6.413 126.394 119.914 0.112 0.000 3.250 153 V HA 0.060 4.180 4.120 -0.000 0.000 0.240 153 V C 2.100 178.247 176.094 0.087 0.000 1.275 153 V CA 0.227 62.612 62.300 0.141 0.000 1.206 153 V CB -0.115 31.820 31.823 0.187 0.000 0.976 153 V HN 0.725 nan 8.190 nan 0.000 0.467 154 M N 0.222 119.862 119.600 0.068 0.000 2.156 154 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 154 M C -1.213 175.126 176.300 0.065 0.000 1.067 154 M CA 0.917 56.247 55.300 0.049 0.000 1.131 154 M CB -2.090 30.533 32.600 0.038 0.000 1.368 154 M HN 0.202 nan 8.290 nan 0.000 0.416 155 P HA -0.036 nan 4.420 nan 0.000 0.261 155 P C -0.447 176.923 177.300 0.116 0.000 1.183 155 P CA 0.973 64.114 63.100 0.068 0.000 0.761 155 P CB 0.118 31.844 31.700 0.043 0.000 0.785 156 H N 2.594 121.660 119.070 -0.006 0.000 3.038 156 H HA 0.359 4.915 4.556 -0.000 0.000 0.362 156 H C -2.408 172.914 175.328 -0.011 0.000 1.167 156 H CA -1.667 54.374 56.048 -0.013 0.000 1.197 156 H CB 1.519 31.268 29.762 -0.021 0.000 1.840 156 H HN 0.265 nan 8.280 nan 0.000 0.540 157 P HA 0.196 nan 4.420 nan 0.000 0.274 157 P C -0.968 176.121 177.300 -0.352 0.000 1.231 157 P CA -0.403 62.142 63.100 -0.926 0.000 0.790 157 P CB 0.918 32.263 31.700 -0.591 0.000 0.951 158 Q N 0.946 120.596 119.800 -0.249 0.000 2.357 158 Q HA 0.165 4.505 4.340 -0.000 0.000 0.266 158 Q C 0.155 176.111 176.000 -0.073 0.000 1.021 158 Q CA -0.268 55.484 55.803 -0.086 0.000 0.784 158 Q CB 1.011 29.747 28.738 -0.002 0.000 1.243 158 Q HN 0.383 nan 8.270 nan 0.000 0.465 159 Q N 1.577 121.338 119.800 -0.064 0.000 2.319 159 Q HA 0.256 4.596 4.340 -0.000 0.000 0.202 159 Q C 0.117 176.096 176.000 -0.035 0.000 0.896 159 Q CA -0.109 55.663 55.803 -0.053 0.000 0.942 159 Q CB 0.866 29.572 28.738 -0.054 0.000 1.083 159 Q HN 0.659 nan 8.270 nan 0.000 0.510 160 A N 3.631 126.435 122.820 -0.027 0.000 2.561 160 A HA 0.137 4.457 4.320 -0.000 0.000 0.234 160 A C -2.010 175.557 177.584 -0.028 0.000 1.055 160 A CA -0.762 51.262 52.037 -0.022 0.000 0.756 160 A CB -0.244 18.749 19.000 -0.011 0.000 0.986 160 A HN 0.017 nan 8.150 nan 0.000 0.505 161 P HA 0.243 nan 4.420 nan 0.000 0.275 161 P C -0.640 176.625 177.300 -0.059 0.000 1.266 161 P CA -0.259 62.808 63.100 -0.055 0.000 0.793 161 P CB 0.537 32.202 31.700 -0.059 0.000 1.074 162 V N 1.676 121.533 119.914 -0.095 0.000 2.383 162 V HA 0.156 4.276 4.120 -0.000 0.000 0.275 162 V C 0.497 176.516 176.094 -0.124 0.000 1.036 162 V CA -0.517 61.721 62.300 -0.102 0.000 0.889 162 V CB 0.736 32.474 31.823 -0.141 0.000 0.985 162 V HN 0.370 nan 8.190 nan 0.000 0.459 163 L N 6.884 128.053 121.223 -0.089 0.000 2.289 163 L HA 0.736 5.076 4.340 -0.000 0.000 0.285 163 L C -0.436 176.380 176.870 -0.090 0.000 1.049 163 L CA 0.233 55.023 54.840 -0.083 0.000 0.804 163 L CB 1.573 43.599 42.059 -0.055 0.000 1.195 163 L HN 0.481 nan 8.230 nan 0.000 0.428 164 V N 4.930 124.787 119.914 -0.096 0.000 2.709 164 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 164 V C 0.058 176.128 176.094 -0.041 0.000 1.062 164 V CA -0.090 62.160 62.300 -0.083 0.000 0.901 164 V CB 1.863 33.610 31.823 -0.128 0.000 1.003 164 V HN 0.925 nan 8.190 nan 0.000 0.425 165 G N 5.405 114.190 108.800 -0.025 0.000 2.320 165 G HA2 0.564 4.524 3.960 -0.000 0.000 0.300 165 G HA3 0.564 4.524 3.960 -0.000 0.000 0.300 165 G C -0.916 174.003 174.900 0.032 0.000 1.126 165 G CA -0.301 44.802 45.100 0.004 0.000 0.896 165 G HN 0.878 nan 8.290 nan 0.000 0.436 166 V N 2.864 122.830 119.914 0.087 0.000 2.513 166 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 166 V C 0.009 176.245 176.094 0.236 0.000 1.035 166 V CA -0.560 61.815 62.300 0.126 0.000 0.889 166 V CB 1.933 33.830 31.823 0.123 0.000 0.988 166 V HN 0.884 nan 8.190 nan 0.000 0.440 167 D N 1.590 122.103 120.400 0.190 0.000 2.525 167 D HA 0.238 4.878 4.640 -0.000 0.000 0.231 167 D C 1.145 177.547 176.300 0.169 0.000 1.216 167 D CA 0.683 54.830 54.000 0.246 0.000 0.813 167 D CB 0.962 41.832 40.800 0.116 0.000 1.108 167 D HN 0.946 nan 8.370 nan 0.000 0.524 168 G N 0.779 109.649 108.800 0.116 0.000 2.258 168 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.233 168 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.233 168 G C 0.527 175.470 174.900 0.072 0.000 1.006 168 G CA 0.384 45.534 45.100 0.083 0.000 0.620 168 G HN 0.914 nan 8.290 nan 0.000 0.511 169 S N 0.662 116.401 115.700 0.064 0.000 2.596 169 S HA 0.515 4.985 4.470 -0.000 0.000 0.260 169 S C 1.851 176.483 174.600 0.052 0.000 1.336 169 S CA 0.966 59.194 58.200 0.047 0.000 0.993 169 S CB 1.483 64.700 63.200 0.028 0.000 0.923 169 S HN 1.728 nan 8.310 nan 0.000 0.567 170 S N 1.062 116.788 115.700 0.043 0.000 2.402 170 S HA -0.054 4.416 4.470 -0.000 0.000 0.229 170 S C 1.933 176.562 174.600 0.049 0.000 1.021 170 S CA 0.660 58.891 58.200 0.051 0.000 0.974 170 S CB -1.159 62.065 63.200 0.040 0.000 0.800 170 S HN 1.106 nan 8.310 nan 0.000 0.484 171 A N 1.227 124.064 122.820 0.029 0.000 1.969 171 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 171 A C 2.411 180.009 177.584 0.023 0.000 1.169 171 A CA 1.594 53.641 52.037 0.018 0.000 0.635 171 A CB -1.244 17.752 19.000 -0.006 0.000 0.810 171 A HN 0.585 nan 8.150 nan 0.000 0.445 172 S N -0.674 115.046 115.700 0.032 0.000 2.402 172 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 172 S C 1.980 176.613 174.600 0.054 0.000 1.021 172 S CA 1.645 59.867 58.200 0.037 0.000 0.974 172 S CB -0.252 62.979 63.200 0.052 0.000 0.800 172 S HN 0.619 nan 8.310 nan 0.000 0.484 173 E N 1.226 121.478 120.200 0.087 0.000 2.110 173 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 173 E C 1.935 178.613 176.600 0.129 0.000 0.988 173 E CA 1.056 57.544 56.400 0.147 0.000 0.804 173 E CB -0.507 29.298 29.700 0.174 0.000 0.745 173 E HN 0.514 nan 8.360 nan 0.000 0.458 174 L N -0.331 120.946 121.223 0.089 0.000 2.017 174 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 174 L C 2.292 179.172 176.870 0.017 0.000 1.073 174 L CA 1.413 56.294 54.840 0.070 0.000 0.745 174 L CB -0.591 41.499 42.059 0.053 0.000 0.894 174 L HN 0.314 nan 8.230 nan 0.000 0.432 175 A N -0.615 122.203 122.820 -0.002 0.000 1.892 175 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 175 A C 2.207 179.738 177.584 -0.088 0.000 1.188 175 A CA 2.560 54.576 52.037 -0.036 0.000 0.631 175 A CB -1.099 17.883 19.000 -0.030 0.000 0.822 175 A HN 0.482 nan 8.150 nan 0.000 0.447 176 T N 0.327 114.813 114.554 -0.113 0.000 2.684 176 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 176 T C 2.226 176.654 174.700 -0.454 0.000 1.036 176 T CA 1.830 63.777 62.100 -0.254 0.000 1.148 176 T CB -0.588 68.104 68.868 -0.293 0.000 0.863 176 T HN 0.660 nan 8.240 nan 0.000 0.436 177 A N 2.082 124.651 122.820 -0.420 0.000 1.873 177 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 177 A C 2.325 179.830 177.584 -0.133 0.000 1.193 177 A CA 1.946 53.780 52.037 -0.338 0.000 0.629 177 A CB -0.874 18.195 19.000 0.115 0.000 0.826 177 A HN 0.710 nan 8.150 nan 0.000 0.447 178 I N -2.477 118.052 120.570 -0.069 0.000 2.439 178 I HA -0.009 4.161 4.170 -0.000 0.000 0.251 178 I C 2.560 178.626 176.117 -0.084 0.000 1.139 178 I CA 1.155 62.436 61.300 -0.031 0.000 1.438 178 I CB -0.931 37.073 38.000 0.007 0.000 1.085 178 I HN 0.222 nan 8.210 nan 0.000 0.427 179 A N 1.831 124.566 122.820 -0.143 0.000 1.883 179 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 179 A C 2.083 179.468 177.584 -0.332 0.000 1.186 179 A CA 1.725 53.631 52.037 -0.219 0.000 0.624 179 A CB -1.109 17.732 19.000 -0.265 0.000 0.822 179 A HN 0.429 nan 8.150 nan 0.000 0.444 180 F N -0.138 119.555 119.950 -0.429 0.000 2.163 180 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 180 F C 2.162 177.542 175.800 -0.699 0.000 1.094 180 F CA 1.655 59.281 58.000 -0.623 0.000 1.290 180 F CB -0.329 38.190 39.000 -0.802 0.000 1.017 180 F HN 0.329 nan 8.300 nan 0.000 0.483 181 D N 0.185 120.438 120.400 -0.246 0.000 2.104 181 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 181 D C 2.069 178.326 176.300 -0.071 0.000 0.994 181 D CA 1.487 55.440 54.000 -0.078 0.000 0.830 181 D CB -0.102 40.738 40.800 0.066 0.000 0.959 181 D HN 0.137 nan 8.370 nan 0.000 0.452 182 E N -0.265 119.889 120.200 -0.076 0.000 2.077 182 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 182 E C 1.904 178.458 176.600 -0.076 0.000 0.989 182 E CA 1.450 57.824 56.400 -0.045 0.000 0.800 182 E CB -0.569 29.127 29.700 -0.007 0.000 0.746 182 E HN 0.309 nan 8.360 nan 0.000 0.452 183 A N -0.171 122.560 122.820 -0.149 0.000 1.930 183 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 183 A C 2.383 179.910 177.584 -0.095 0.000 1.175 183 A CA 1.894 53.841 52.037 -0.150 0.000 0.627 183 A CB -0.970 17.873 19.000 -0.262 0.000 0.815 183 A HN 0.319 nan 8.150 nan 0.000 0.443 184 S N -0.342 115.294 115.700 -0.106 0.000 2.348 184 S HA -0.206 4.264 4.470 -0.000 0.000 0.221 184 S C 2.187 176.814 174.600 0.046 0.000 1.033 184 S CA 1.588 59.797 58.200 0.015 0.000 1.010 184 S CB -0.340 62.916 63.200 0.093 0.000 0.891 184 S HN 0.623 nan 8.310 nan 0.000 0.442 185 R N 0.190 120.707 120.500 0.028 0.000 2.115 185 R HA 0.100 4.440 4.340 -0.000 0.000 0.230 185 R C 2.409 178.715 176.300 0.010 0.000 1.111 185 R CA 1.231 57.347 56.100 0.027 0.000 0.976 185 R CB -0.192 30.115 30.300 0.012 0.000 0.870 185 R HN 0.378 nan 8.270 nan 0.000 0.445 186 R N 0.421 120.919 120.500 -0.004 0.000 2.310 186 R HA 0.095 4.434 4.340 -0.000 0.000 0.202 186 R C 0.109 176.414 176.300 0.007 0.000 0.933 186 R CA -0.061 56.039 56.100 0.001 0.000 1.054 186 R CB 0.029 30.322 30.300 -0.011 0.000 0.985 186 R HN 0.201 nan 8.270 nan 0.000 0.489 187 N N 0.619 119.324 118.700 0.009 0.000 2.740 187 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 187 N C -0.577 174.929 175.510 -0.007 0.000 1.062 187 N CA 1.244 54.300 53.050 0.011 0.000 0.704 187 N CB -0.907 37.590 38.487 0.017 0.000 0.968 187 N HN 0.160 nan 8.380 nan 0.000 0.547 188 V N -3.904 115.997 119.914 -0.021 0.000 3.181 188 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 188 V C 0.390 176.454 176.094 -0.050 0.000 1.173 188 V CA -0.959 61.320 62.300 -0.035 0.000 1.052 188 V CB 2.208 34.006 31.823 -0.041 0.000 1.123 188 V HN -0.141 nan 8.190 nan 0.000 0.454 189 D N 0.322 120.688 120.400 -0.056 0.000 2.432 189 D HA 0.634 5.274 4.640 -0.000 0.000 0.258 189 D C -0.793 175.430 176.300 -0.129 0.000 1.146 189 D CA -0.109 53.848 54.000 -0.072 0.000 1.015 189 D CB 2.131 42.905 40.800 -0.044 0.000 1.107 189 D HN 0.722 nan 8.370 nan 0.000 0.529 190 L N 0.197 121.319 121.223 -0.168 0.000 2.385 190 L HA 0.435 4.775 4.340 -0.000 0.000 0.273 190 L C -1.490 175.276 176.870 -0.174 0.000 0.990 190 L CA -0.666 54.018 54.840 -0.260 0.000 0.821 190 L CB 1.796 43.528 42.059 -0.545 0.000 1.279 190 L HN 0.023 nan 8.230 nan 0.000 0.412 191 V N 4.664 124.490 119.914 -0.147 0.000 2.334 191 V HA 0.604 4.724 4.120 -0.000 0.000 0.281 191 V C 0.274 176.318 176.094 -0.083 0.000 1.016 191 V CA -0.442 61.807 62.300 -0.085 0.000 0.832 191 V CB 1.276 33.066 31.823 -0.055 0.000 0.999 191 V HN 0.835 nan 8.190 nan 0.000 0.439 192 A N 6.251 129.043 122.820 -0.047 0.000 2.252 192 A HA 0.772 5.092 4.320 -0.000 0.000 0.309 192 A C -0.687 176.921 177.584 0.040 0.000 1.285 192 A CA -0.321 51.711 52.037 -0.009 0.000 0.900 192 A CB 0.530 19.548 19.000 0.031 0.000 1.157 192 A HN 0.904 nan 8.150 nan 0.000 0.536 193 L N 3.885 125.135 121.223 0.045 0.000 2.322 193 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 193 L C -0.530 176.423 176.870 0.138 0.000 1.014 193 L CA -0.509 54.377 54.840 0.077 0.000 0.815 193 L CB 1.281 43.361 42.059 0.035 0.000 1.247 193 L HN 0.841 nan 8.230 nan 0.000 0.421 194 H N 4.667 123.779 119.070 0.071 0.000 2.589 194 H HA 0.602 5.158 4.556 -0.000 0.000 0.351 194 H C -1.470 173.935 175.328 0.128 0.000 1.074 194 H CA -0.653 55.450 56.048 0.092 0.000 1.203 194 H CB 2.065 31.894 29.762 0.112 0.000 1.558 194 H HN 0.821 nan 8.280 nan 0.000 0.522 195 A N 4.346 126.883 122.820 -0.471 0.000 2.274 195 A HA 0.086 4.406 4.320 -0.000 0.000 0.309 195 A C 0.575 177.847 177.584 -0.520 0.000 1.226 195 A CA -0.750 51.096 52.037 -0.317 0.000 0.853 195 A CB 0.057 18.929 19.000 -0.214 0.000 1.146 195 A HN 0.965 nan 8.150 nan 0.000 0.518 196 W N 3.468 124.657 121.300 -0.185 0.000 2.338 196 W HA -0.069 4.591 4.660 -0.000 0.000 0.304 196 W C 0.880 177.397 176.519 -0.003 0.000 1.212 196 W CA 1.903 59.295 57.345 0.079 0.000 1.264 196 W CB 0.113 29.764 29.460 0.319 0.000 1.142 196 W HN 0.582 nan 8.180 nan 0.000 0.512 197 S N 0.375 115.877 115.700 -0.329 0.000 2.473 197 S HA 0.207 4.677 4.470 -0.000 0.000 0.307 197 S C 0.477 174.880 174.600 -0.327 0.000 1.094 197 S CA -0.571 57.311 58.200 -0.529 0.000 1.070 197 S CB 1.120 63.894 63.200 -0.710 0.000 1.019 197 S HN 0.089 nan 8.310 nan 0.000 0.480 198 D N 2.014 122.256 120.400 -0.263 0.000 2.224 198 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 198 D C 1.129 177.321 176.300 -0.180 0.000 0.965 198 D CA 1.161 55.051 54.000 -0.183 0.000 0.852 198 D CB -0.169 40.557 40.800 -0.123 0.000 0.947 198 D HN 0.492 nan 8.370 nan 0.000 0.494 199 V N -1.297 118.487 119.914 -0.217 0.000 2.834 199 V HA 0.314 4.434 4.120 -0.000 0.000 0.313 199 V C 0.310 176.191 176.094 -0.355 0.000 1.060 199 V CA -1.162 61.013 62.300 -0.209 0.000 0.989 199 V CB 1.982 33.740 31.823 -0.108 0.000 1.041 199 V HN -0.164 nan 8.190 nan 0.000 0.459 200 D N 0.929 121.144 120.400 -0.309 0.000 2.443 200 D HA 0.149 4.789 4.640 -0.000 0.000 0.239 200 D C 0.255 176.114 176.300 -0.735 0.000 1.136 200 D CA 0.406 54.175 54.000 -0.385 0.000 0.879 200 D CB 1.896 42.554 40.800 -0.237 0.000 1.195 200 D HN 0.456 nan 8.370 nan 0.000 0.443 201 V N 2.487 121.954 119.914 -0.746 0.000 3.411 201 V HA -0.118 4.002 4.120 -0.000 0.000 0.287 201 V C 2.145 177.911 176.094 -0.547 0.000 1.543 201 V CA 0.738 62.383 62.300 -1.091 0.000 1.028 201 V CB 0.286 31.647 31.823 -0.771 0.000 0.840 201 V HN 0.721 nan 8.190 nan 0.000 0.435 202 S N 1.280 116.779 115.700 -0.335 0.000 2.389 202 S HA -0.311 4.158 4.470 -0.000 0.000 0.231 202 S C 1.379 175.951 174.600 -0.046 0.000 1.052 202 S CA 2.239 60.342 58.200 -0.162 0.000 1.053 202 S CB -0.344 62.780 63.200 -0.127 0.000 0.886 202 S HN 0.751 nan 8.310 nan 0.000 0.456 203 E N -0.537 119.671 120.200 0.014 0.000 2.465 203 E HA 0.109 4.459 4.350 -0.000 0.000 0.191 203 E C -0.732 176.060 176.600 0.319 0.000 1.053 203 E CA -0.469 56.018 56.400 0.145 0.000 0.869 203 E CB 0.101 29.887 29.700 0.144 0.000 0.977 203 E HN 0.561 nan 8.360 nan 0.000 0.483 204 W N 3.295 124.603 121.300 0.013 0.000 2.266 204 W HA 0.209 4.868 4.660 -0.000 0.000 0.317 204 W C -1.900 174.644 176.519 0.042 0.000 1.310 204 W CA -2.879 54.485 57.345 0.032 0.000 1.207 204 W CB -0.109 29.382 29.460 0.051 0.000 1.199 204 W HN -0.066 nan 8.180 nan 0.000 0.544 205 P HA 0.349 nan 4.420 nan 0.000 0.286 205 P C 0.165 177.543 177.300 0.129 0.000 1.261 205 P CA -0.298 62.880 63.100 0.129 0.000 0.821 205 P CB 1.280 33.020 31.700 0.066 0.000 1.013 206 G N 2.620 111.487 108.800 0.111 0.000 2.370 206 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.295 206 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.295 206 G C 0.505 175.485 174.900 0.133 0.000 1.045 206 G CA 0.419 45.579 45.100 0.100 0.000 1.199 206 G HN 0.636 nan 8.290 nan 0.000 0.513 207 I N -2.579 118.083 120.570 0.152 0.000 2.681 207 I HA 0.395 4.565 4.170 -0.000 0.000 0.247 207 I C 1.017 177.203 176.117 0.114 0.000 1.091 207 I CA 0.654 62.061 61.300 0.179 0.000 1.442 207 I CB 0.036 38.166 38.000 0.216 0.000 1.219 207 I HN 0.330 nan 8.210 nan 0.000 0.451 208 D N 0.681 121.145 120.400 0.107 0.000 3.585 208 D HA -0.223 4.417 4.640 -0.000 0.000 0.251 208 D C 0.233 176.578 176.300 0.076 0.000 1.065 208 D CA 0.396 54.438 54.000 0.070 0.000 1.048 208 D CB -1.177 39.639 40.800 0.026 0.000 0.952 208 D HN 0.745 nan 8.370 nan 0.000 0.421 209 W N 2.302 123.539 121.300 -0.105 0.000 2.378 209 W HA -0.028 4.632 4.660 -0.000 0.000 0.313 209 W C -1.146 175.282 176.519 -0.153 0.000 1.197 209 W CA 1.309 58.558 57.345 -0.159 0.000 1.304 209 W CB -0.854 28.549 29.460 -0.095 0.000 1.148 209 W HN 0.340 nan 8.180 nan 0.000 0.494 210 P HA -0.218 nan 4.420 nan 0.000 0.217 210 P C 1.492 178.570 177.300 -0.370 0.000 1.151 210 P CA 3.290 66.156 63.100 -0.388 0.000 0.849 210 P CB -0.503 31.097 31.700 -0.167 0.000 0.787 211 A N -1.689 120.979 122.820 -0.253 0.000 1.930 211 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 211 A C 2.266 179.688 177.584 -0.270 0.000 1.176 211 A CA 1.902 53.814 52.037 -0.208 0.000 0.632 211 A CB -1.622 17.306 19.000 -0.121 0.000 0.819 211 A HN 0.123 nan 8.150 nan 0.000 0.445 212 T N -0.637 113.704 114.554 -0.355 0.000 2.812 212 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 212 T C 2.098 176.444 174.700 -0.590 0.000 1.042 212 T CA 1.498 63.329 62.100 -0.449 0.000 1.140 212 T CB -0.180 68.339 68.868 -0.582 0.000 0.870 212 T HN 0.618 nan 8.240 nan 0.000 0.445 213 Q N 0.633 119.852 119.800 -0.968 0.000 2.061 213 Q HA -0.126 4.213 4.340 -0.000 0.000 0.204 213 Q C 2.389 178.107 176.000 -0.471 0.000 0.984 213 Q CA 1.689 56.889 55.803 -1.005 0.000 0.846 213 Q CB -0.132 27.710 28.738 -1.492 0.000 0.902 213 Q HN 0.420 nan 8.270 nan 0.000 0.421 214 S N 0.234 115.702 115.700 -0.386 0.000 2.382 214 S HA -0.132 4.337 4.470 -0.000 0.000 0.228 214 S C 1.788 176.294 174.600 -0.156 0.000 1.027 214 S CA 1.075 59.140 58.200 -0.225 0.000 0.991 214 S CB -0.170 62.918 63.200 -0.187 0.000 0.823 214 S HN 0.376 nan 8.310 nan 0.000 0.469 215 M N 1.745 121.248 119.600 -0.161 0.000 2.132 215 M HA 0.082 4.562 4.480 -0.000 0.000 0.263 215 M C 2.255 178.516 176.300 -0.064 0.000 1.065 215 M CA 1.333 56.577 55.300 -0.094 0.000 1.122 215 M CB -1.450 31.101 32.600 -0.083 0.000 1.365 215 M HN 0.332 nan 8.290 nan 0.000 0.411 216 A N -0.136 122.635 122.820 -0.081 0.000 1.855 216 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 216 A C 1.967 179.541 177.584 -0.016 0.000 1.191 216 A CA 1.792 53.826 52.037 -0.006 0.000 0.613 216 A CB -0.808 18.235 19.000 0.073 0.000 0.829 216 A HN 0.607 nan 8.150 nan 0.000 0.442 217 E N -0.782 119.393 120.200 -0.041 0.000 2.171 217 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 217 E C 2.188 178.778 176.600 -0.017 0.000 0.997 217 E CA 1.429 57.815 56.400 -0.023 0.000 0.810 217 E CB -0.138 29.532 29.700 -0.050 0.000 0.738 217 E HN 0.799 nan 8.360 nan 0.000 0.467 218 Q N 0.326 120.109 119.800 -0.029 0.000 2.123 218 Q HA -0.118 4.222 4.340 -0.000 0.000 0.199 218 Q C 2.130 178.126 176.000 -0.007 0.000 0.966 218 Q CA 1.007 56.799 55.803 -0.018 0.000 0.845 218 Q CB 0.353 29.075 28.738 -0.026 0.000 0.907 218 Q HN 0.146 nan 8.270 nan 0.000 0.439 219 V N 0.883 120.790 119.914 -0.010 0.000 2.488 219 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 219 V C 2.264 178.353 176.094 -0.008 0.000 1.046 219 V CA 1.089 63.384 62.300 -0.008 0.000 1.053 219 V CB -0.543 31.273 31.823 -0.012 0.000 0.679 219 V HN 0.429 nan 8.190 nan 0.000 0.458 220 L N 0.415 121.627 121.223 -0.017 0.000 1.970 220 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 220 L C 2.726 179.624 176.870 0.047 0.000 1.071 220 L CA 2.148 56.989 54.840 0.003 0.000 0.751 220 L CB -0.648 41.422 42.059 0.018 0.000 0.889 220 L HN 0.377 nan 8.230 nan 0.000 0.432 221 A N -0.529 122.316 122.820 0.042 0.000 1.917 221 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 221 A C 2.139 179.756 177.584 0.056 0.000 1.182 221 A CA 2.196 54.267 52.037 0.056 0.000 0.633 221 A CB -0.696 18.326 19.000 0.037 0.000 0.819 221 A HN 0.617 nan 8.150 nan 0.000 0.448 222 E N -0.463 119.758 120.200 0.036 0.000 2.051 222 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 222 E C 2.308 178.932 176.600 0.041 0.000 0.991 222 E CA 1.211 57.628 56.400 0.028 0.000 0.799 222 E CB -0.108 29.601 29.700 0.015 0.000 0.748 222 E HN 0.596 nan 8.360 nan 0.000 0.449 223 R N 0.024 120.558 120.500 0.058 0.000 2.096 223 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 223 R C 2.508 178.907 176.300 0.165 0.000 1.127 223 R CA 1.003 57.158 56.100 0.091 0.000 0.968 223 R CB -0.258 30.100 30.300 0.097 0.000 0.861 223 R HN 0.315 nan 8.270 nan 0.000 0.440 224 L N 0.790 122.124 121.223 0.184 0.000 2.313 224 L HA 0.072 4.412 4.340 -0.000 0.000 0.214 224 L C 1.160 178.143 176.870 0.190 0.000 1.119 224 L CA -0.193 54.811 54.840 0.273 0.000 0.809 224 L CB -0.410 41.806 42.059 0.261 0.000 0.933 224 L HN 0.081 nan 8.230 nan 0.000 0.449 225 A N 0.003 122.882 122.820 0.099 0.000 2.531 225 A HA 0.373 4.693 4.320 -0.000 0.000 0.236 225 A C 1.314 178.875 177.584 -0.037 0.000 1.062 225 A CA 0.831 52.890 52.037 0.038 0.000 0.760 225 A CB -0.049 18.961 19.000 0.017 0.000 0.995 225 A HN 0.532 nan 8.150 nan 0.000 0.501 226 G N 1.026 109.775 108.800 -0.084 0.000 2.659 226 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.212 226 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.212 226 G C 0.977 175.704 174.900 -0.288 0.000 1.226 226 G CA 0.639 45.607 45.100 -0.221 0.000 0.739 226 G HN 0.740 nan 8.290 nan 0.000 0.528 227 W N 1.075 122.249 121.300 -0.209 0.000 2.379 227 W HA 0.162 4.821 4.660 -0.000 0.000 0.307 227 W C 2.904 179.240 176.519 -0.306 0.000 1.200 227 W CA 1.601 58.691 57.345 -0.424 0.000 1.297 227 W CB -0.268 28.637 29.460 -0.926 0.000 1.140 227 W HN 0.472 nan 8.180 nan 0.000 0.507 228 Q N 1.120 120.965 119.800 0.074 0.000 2.096 228 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 228 Q C 1.674 177.729 176.000 0.093 0.000 0.982 228 Q CA 2.067 57.962 55.803 0.153 0.000 0.850 228 Q CB -0.364 28.464 28.738 0.149 0.000 0.901 228 Q HN 0.343 nan 8.270 nan 0.000 0.422 229 E N -0.748 119.458 120.200 0.009 0.000 2.208 229 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 229 E C 1.914 178.466 176.600 -0.080 0.000 0.988 229 E CA 0.578 56.958 56.400 -0.033 0.000 0.828 229 E CB -0.036 29.624 29.700 -0.067 0.000 0.763 229 E HN 0.256 nan 8.360 nan 0.000 0.478 230 R N -0.174 120.248 120.500 -0.131 0.000 2.161 230 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 230 R C 0.022 176.086 176.300 -0.394 0.000 1.055 230 R CA 0.736 56.659 56.100 -0.296 0.000 0.996 230 R CB 0.368 30.433 30.300 -0.391 0.000 0.901 230 R HN 0.092 nan 8.270 nan 0.000 0.456 231 Y N 0.406 120.750 120.300 0.072 0.000 2.747 231 Y HA 0.322 4.872 4.550 -0.000 0.000 0.362 231 Y C -1.829 174.152 175.900 0.136 0.000 1.026 231 Y CA -2.583 55.602 58.100 0.142 0.000 1.135 231 Y CB 1.642 40.268 38.460 0.277 0.000 1.175 231 Y HN 0.092 nan 8.280 nan 0.000 0.643 232 P HA -0.145 nan 4.420 nan 0.000 0.220 232 P C 0.710 178.095 177.300 0.143 0.000 1.148 232 P CA 1.431 64.609 63.100 0.130 0.000 0.803 232 P CB 0.600 32.343 31.700 0.071 0.000 0.782 233 N N -0.298 118.500 118.700 0.163 0.000 2.412 233 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 233 N C 0.346 175.934 175.510 0.130 0.000 1.101 233 N CA 0.197 53.324 53.050 0.129 0.000 0.881 233 N CB 0.376 38.931 38.487 0.113 0.000 0.969 233 N HN 0.093 nan 8.380 nan 0.000 0.459 234 V N 1.256 121.281 119.914 0.185 0.000 2.364 234 V HA 0.579 4.699 4.120 -0.000 0.000 0.272 234 V C -0.249 175.921 176.094 0.128 0.000 1.036 234 V CA -0.875 61.505 62.300 0.132 0.000 0.880 234 V CB 0.521 32.413 31.823 0.115 0.000 0.991 234 V HN 0.145 nan 8.190 nan 0.000 0.460 235 A N 8.284 131.142 122.820 0.064 0.000 2.395 235 A HA 0.559 4.879 4.320 -0.000 0.000 0.286 235 A C 0.070 177.676 177.584 0.036 0.000 1.193 235 A CA -0.311 51.761 52.037 0.057 0.000 0.852 235 A CB -0.287 18.733 19.000 0.033 0.000 1.118 235 A HN 0.890 nan 8.150 nan 0.000 0.524 236 I N 1.981 122.597 120.570 0.076 0.000 2.519 236 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 236 I C 0.441 176.579 176.117 0.035 0.000 1.047 236 I CA 0.241 61.576 61.300 0.059 0.000 1.381 236 I CB 1.440 39.535 38.000 0.159 0.000 1.417 236 I HN 0.488 nan 8.210 nan 0.000 0.540 237 T N 5.887 120.447 114.554 0.009 0.000 2.881 237 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 237 T C -0.411 174.302 174.700 0.021 0.000 0.990 237 T CA -0.721 61.387 62.100 0.013 0.000 0.976 237 T CB 0.850 69.717 68.868 -0.002 0.000 0.970 237 T HN 0.449 nan 8.240 nan 0.000 0.438 238 R N 2.046 122.568 120.500 0.036 0.000 2.265 238 R HA 0.695 5.035 4.340 -0.000 0.000 0.319 238 R C -0.953 175.377 176.300 0.049 0.000 1.006 238 R CA -0.737 55.392 56.100 0.049 0.000 0.880 238 R CB 1.398 31.732 30.300 0.056 0.000 1.077 238 R HN 0.306 nan 8.270 nan 0.000 0.454 239 V N 3.967 123.920 119.914 0.065 0.000 2.483 239 V HA 0.301 4.420 4.120 -0.000 0.000 0.297 239 V C -0.416 175.753 176.094 0.125 0.000 1.027 239 V CA -0.853 61.493 62.300 0.077 0.000 0.855 239 V CB 2.001 33.859 31.823 0.059 0.000 0.995 239 V HN 0.460 nan 8.190 nan 0.000 0.424 240 V N 6.012 126.016 119.914 0.149 0.000 2.384 240 V HA 0.589 4.709 4.120 -0.000 0.000 0.287 240 V C 0.017 176.309 176.094 0.330 0.000 1.020 240 V CA -0.464 61.982 62.300 0.243 0.000 0.850 240 V CB 1.863 33.816 31.823 0.218 0.000 0.987 240 V HN 0.752 nan 8.190 nan 0.000 0.436 241 V N 3.004 123.108 119.914 0.316 0.000 3.096 241 V HA 0.635 4.755 4.120 -0.000 0.000 0.319 241 V C 1.051 177.273 176.094 0.214 0.000 1.103 241 V CA -0.769 61.697 62.300 0.277 0.000 1.016 241 V CB 1.751 33.626 31.823 0.086 0.000 1.090 241 V HN 0.647 nan 8.190 nan 0.000 0.449 242 R N 0.860 121.233 120.500 -0.211 0.000 2.075 242 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 242 R C 0.563 176.747 176.300 -0.195 0.000 1.140 242 R CA 2.429 58.149 56.100 -0.634 0.000 0.928 242 R CB -0.027 29.761 30.300 -0.854 0.000 0.834 242 R HN 1.099 nan 8.270 nan 0.000 0.429 243 D N -3.161 117.112 120.400 -0.211 0.000 3.057 243 D HA 0.053 4.693 4.640 -0.000 0.000 0.328 243 D C -1.038 175.160 176.300 -0.169 0.000 1.317 243 D CA -0.685 53.191 54.000 -0.207 0.000 0.973 243 D CB -0.082 40.547 40.800 -0.285 0.000 1.424 243 D HN 0.126 nan 8.370 nan 0.000 0.569 244 Q N -0.086 119.612 119.800 -0.171 0.000 2.454 244 Q HA -0.116 4.224 4.340 -0.000 0.000 0.341 244 Q C -1.764 174.171 176.000 -0.108 0.000 1.437 244 Q CA 0.463 56.186 55.803 -0.132 0.000 0.935 244 Q CB -1.076 27.588 28.738 -0.123 0.000 1.164 244 Q HN 0.443 nan 8.270 nan 0.000 0.373 245 P HA -0.188 nan 4.420 nan 0.000 0.217 245 P C 1.123 178.380 177.300 -0.072 0.000 1.151 245 P CA 1.766 64.811 63.100 -0.092 0.000 0.828 245 P CB 0.086 31.724 31.700 -0.104 0.000 0.788 246 A N 0.691 123.468 122.820 -0.073 0.000 1.858 246 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 246 A C 2.546 180.093 177.584 -0.061 0.000 1.190 246 A CA 1.761 53.760 52.037 -0.063 0.000 0.617 246 A CB -1.359 17.604 19.000 -0.062 0.000 0.827 246 A HN 0.046 nan 8.150 nan 0.000 0.443 247 R N -1.075 119.387 120.500 -0.065 0.000 2.115 247 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 247 R C 2.323 178.590 176.300 -0.056 0.000 1.111 247 R CA 1.248 57.312 56.100 -0.061 0.000 0.976 247 R CB -0.149 30.112 30.300 -0.064 0.000 0.870 247 R HN 0.526 nan 8.270 nan 0.000 0.445 248 Q N 0.379 120.146 119.800 -0.056 0.000 2.079 248 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 248 Q C 2.241 178.217 176.000 -0.039 0.000 0.974 248 Q CA 1.268 57.045 55.803 -0.044 0.000 0.840 248 Q CB -0.112 28.602 28.738 -0.040 0.000 0.898 248 Q HN 0.394 nan 8.270 nan 0.000 0.430 249 L N -0.254 120.943 121.223 -0.043 0.000 2.017 249 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 249 L C 2.501 179.342 176.870 -0.048 0.000 1.073 249 L CA 0.760 55.575 54.840 -0.042 0.000 0.745 249 L CB -0.605 41.428 42.059 -0.043 0.000 0.894 249 L HN 0.010 nan 8.230 nan 0.000 0.432 250 V N -0.234 119.647 119.914 -0.054 0.000 2.287 250 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 250 V C 2.504 178.561 176.094 -0.060 0.000 1.053 250 V CA 2.103 64.365 62.300 -0.064 0.000 1.027 250 V CB -0.504 31.278 31.823 -0.068 0.000 0.646 250 V HN 0.498 nan 8.190 nan 0.000 0.447 251 Q N 0.595 120.364 119.800 -0.051 0.000 2.084 251 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 251 Q C 2.170 178.146 176.000 -0.039 0.000 0.978 251 Q CA 1.801 57.577 55.803 -0.045 0.000 0.844 251 Q CB -0.304 28.411 28.738 -0.039 0.000 0.898 251 Q HN 0.555 nan 8.270 nan 0.000 0.426 252 R N -0.194 120.285 120.500 -0.036 0.000 2.275 252 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 252 R C 2.303 178.582 176.300 -0.034 0.000 0.989 252 R CA 0.776 56.858 56.100 -0.030 0.000 1.016 252 R CB -0.054 30.232 30.300 -0.024 0.000 0.918 252 R HN 0.433 nan 8.270 nan 0.000 0.473 253 S N 0.968 116.642 115.700 -0.042 0.000 2.419 253 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 253 S C 1.528 176.104 174.600 -0.040 0.000 1.016 253 S CA 0.917 59.090 58.200 -0.044 0.000 0.974 253 S CB -0.089 63.076 63.200 -0.058 0.000 0.786 253 S HN 0.340 nan 8.310 nan 0.000 0.492 254 E N 1.077 121.252 120.200 -0.042 0.000 2.273 254 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 254 E C 1.051 177.636 176.600 -0.025 0.000 1.002 254 E CA 1.261 57.640 56.400 -0.036 0.000 0.828 254 E CB -0.118 29.561 29.700 -0.035 0.000 0.747 254 E HN 0.707 nan 8.360 nan 0.000 0.491 255 E N -0.618 119.567 120.200 -0.024 0.000 2.651 255 E HA 0.273 4.623 4.350 -0.000 0.000 0.208 255 E C -0.765 175.823 176.600 -0.020 0.000 0.997 255 E CA -0.344 56.044 56.400 -0.020 0.000 1.020 255 E CB 1.356 31.045 29.700 -0.019 0.000 1.052 255 E HN 0.127 nan 8.360 nan 0.000 0.465 256 A N 0.693 123.501 122.820 -0.019 0.000 2.435 256 A HA 0.370 4.690 4.320 -0.000 0.000 0.296 256 A C 0.364 177.948 177.584 -0.000 0.000 1.147 256 A CA -0.624 51.403 52.037 -0.017 0.000 0.775 256 A CB 1.053 20.037 19.000 -0.027 0.000 1.340 256 A HN 0.173 nan 8.150 nan 0.000 0.427 257 Q N -0.515 119.293 119.800 0.013 0.000 2.319 257 Q HA 0.476 4.816 4.340 -0.000 0.000 0.209 257 Q C -0.554 175.494 176.000 0.080 0.000 0.884 257 Q CA 0.172 56.006 55.803 0.050 0.000 0.938 257 Q CB 0.340 29.114 28.738 0.060 0.000 1.098 257 Q HN 0.453 nan 8.270 nan 0.000 0.517 258 L N 0.500 121.749 121.223 0.043 0.000 2.549 258 L HA 0.475 4.815 4.340 -0.000 0.000 0.259 258 L C -1.859 175.006 176.870 -0.008 0.000 0.934 258 L CA -0.787 54.080 54.840 0.045 0.000 0.865 258 L CB 2.638 44.758 42.059 0.101 0.000 1.352 258 L HN -0.071 nan 8.230 nan 0.000 0.410 259 V N 4.508 124.407 119.914 -0.026 0.000 2.555 259 V HA 0.762 4.882 4.120 -0.000 0.000 0.302 259 V C -0.751 175.313 176.094 -0.052 0.000 1.038 259 V CA -0.718 61.556 62.300 -0.043 0.000 0.887 259 V CB 1.995 33.793 31.823 -0.042 0.000 0.991 259 V HN 0.508 nan 8.190 nan 0.000 0.434 260 V N 5.124 125.003 119.914 -0.058 0.000 2.531 260 V HA 0.762 4.882 4.120 -0.000 0.000 0.301 260 V C -0.323 175.739 176.094 -0.054 0.000 1.034 260 V CA -0.535 61.730 62.300 -0.059 0.000 0.865 260 V CB 1.870 33.653 31.823 -0.067 0.000 0.995 260 V HN 0.808 nan 8.190 nan 0.000 0.424 261 V N 1.597 121.482 119.914 -0.049 0.000 3.130 261 V HA 1.043 5.163 4.120 -0.000 0.000 0.310 261 V C 0.319 176.389 176.094 -0.039 0.000 1.158 261 V CA -0.409 61.867 62.300 -0.041 0.000 1.029 261 V CB 1.754 33.552 31.823 -0.042 0.000 1.057 261 V HN 0.922 nan 8.190 nan 0.000 0.436 262 G N 0.543 109.324 108.800 -0.031 0.000 2.562 262 G HA2 0.456 4.416 3.960 -0.000 0.000 0.275 262 G HA3 0.456 4.416 3.960 -0.000 0.000 0.275 262 G C 0.912 175.784 174.900 -0.046 0.000 1.196 262 G CA 0.126 45.207 45.100 -0.031 0.000 0.908 262 G HN 1.615 nan 8.290 nan 0.000 0.524 263 S N -0.585 115.084 115.700 -0.052 0.000 2.436 263 S HA 0.161 4.631 4.470 -0.000 0.000 0.228 263 S C 1.072 175.624 174.600 -0.081 0.000 1.014 263 S CA 0.338 58.495 58.200 -0.072 0.000 0.950 263 S CB 0.097 63.248 63.200 -0.081 0.000 0.784 263 S HN 0.379 nan 8.310 nan 0.000 0.504 264 R N 0.314 120.772 120.500 -0.069 0.000 2.854 264 R HA 0.781 5.121 4.340 -0.000 0.000 0.271 264 R C 0.305 176.573 176.300 -0.053 0.000 0.996 264 R CA -0.087 55.967 56.100 -0.076 0.000 0.961 264 R CB 1.470 31.724 30.300 -0.076 0.000 1.182 264 R HN 0.355 nan 8.270 nan 0.000 0.479 265 G N -0.149 108.616 108.800 -0.058 0.000 3.262 265 G HA2 0.272 4.232 3.960 -0.000 0.000 0.229 265 G HA3 0.272 4.232 3.960 -0.000 0.000 0.229 265 G C 0.251 175.137 174.900 -0.024 0.000 1.280 265 G CA -0.523 44.557 45.100 -0.033 0.000 0.951 265 G HN 0.499 nan 8.290 nan 0.000 0.589 266 R N -0.674 119.820 120.500 -0.009 0.000 2.276 266 R HA 0.253 4.593 4.340 -0.000 0.000 0.196 266 R C 1.256 177.550 176.300 -0.010 0.000 0.961 266 R CA 0.726 56.827 56.100 0.001 0.000 1.024 266 R CB -0.079 30.233 30.300 0.021 0.000 0.940 266 R HN 0.444 nan 8.270 nan 0.000 0.480 267 G N 0.565 109.349 108.800 -0.027 0.000 3.137 267 G HA2 0.468 4.427 3.960 -0.000 0.000 0.163 267 G HA3 0.468 4.427 3.960 -0.000 0.000 0.163 267 G C 0.181 175.051 174.900 -0.050 0.000 1.602 267 G CA -0.203 44.882 45.100 -0.026 0.000 1.067 267 G HN 0.496 nan 8.290 nan 0.000 0.568 268 G N -1.561 107.196 108.800 -0.072 0.000 2.645 268 G HA2 0.238 4.197 3.960 -0.000 0.000 0.246 268 G HA3 0.238 4.197 3.960 -0.000 0.000 0.246 268 G C -0.310 174.539 174.900 -0.085 0.000 1.322 268 G CA 0.613 45.581 45.100 -0.219 0.000 0.898 268 G HN 1.885 nan 8.290 nan 0.000 0.573 269 Y N -3.689 116.604 120.300 -0.012 0.000 2.728 269 Y HA 0.805 5.355 4.550 -0.000 0.000 0.330 269 Y C 0.318 176.213 175.900 -0.008 0.000 1.234 269 Y CA -0.987 57.108 58.100 -0.008 0.000 1.070 269 Y CB 0.502 38.958 38.460 -0.008 0.000 1.300 269 Y HN 1.700 nan 8.280 nan 0.000 0.467 270 A N 0.574 123.526 122.820 0.219 0.000 2.477 270 A HA 0.477 4.797 4.320 -0.000 0.000 0.246 270 A C 1.322 179.017 177.584 0.184 0.000 1.078 270 A CA 0.688 52.803 52.037 0.130 0.000 0.770 270 A CB -1.060 17.996 19.000 0.094 0.000 1.011 270 A HN 2.127 nan 8.150 nan 0.000 0.494 271 G N 1.130 109.986 108.800 0.093 0.000 2.195 271 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 271 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 271 G C 0.403 175.344 174.900 0.068 0.000 0.984 271 G CA 0.347 45.505 45.100 0.095 0.000 0.633 271 G HN 1.010 nan 8.290 nan 0.000 0.525 272 M N 1.310 120.892 119.600 -0.030 0.000 2.217 272 M HA 0.523 5.003 4.480 -0.000 0.000 0.352 272 M C 1.424 177.629 176.300 -0.158 0.000 1.376 272 M CA -0.056 55.127 55.300 -0.194 0.000 1.107 272 M CB 0.496 32.698 32.600 -0.663 0.000 1.723 272 M HN 0.174 nan 8.290 nan 0.000 0.461 273 L N 4.858 125.997 121.223 -0.141 0.000 2.298 273 L HA 0.264 4.604 4.340 -0.000 0.000 0.209 273 L C 0.214 176.977 176.870 -0.178 0.000 1.084 273 L CA -0.051 54.683 54.840 -0.177 0.000 0.816 273 L CB 0.410 42.319 42.059 -0.250 0.000 0.967 273 L HN 0.561 nan 8.230 nan 0.000 0.460 274 V N -0.090 119.728 119.914 -0.160 0.000 2.777 274 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 274 V C -0.136 175.875 176.094 -0.137 0.000 1.112 274 V CA -0.681 61.536 62.300 -0.139 0.000 0.917 274 V CB 1.723 33.474 31.823 -0.120 0.000 1.018 274 V HN 0.098 nan 8.190 nan 0.000 0.426 275 G N 3.132 111.853 108.800 -0.131 0.000 2.636 275 G HA2 0.346 4.306 3.960 -0.000 0.000 0.246 275 G HA3 0.346 4.306 3.960 -0.000 0.000 0.246 275 G C 1.133 175.979 174.900 -0.091 0.000 1.216 275 G CA 0.287 45.311 45.100 -0.127 0.000 0.854 275 G HN 1.467 nan 8.290 nan 0.000 0.572 276 S N -0.165 115.489 115.700 -0.076 0.000 2.428 276 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 276 S C 2.137 176.705 174.600 -0.054 0.000 1.014 276 S CA 1.123 59.291 58.200 -0.053 0.000 0.957 276 S CB -0.087 63.092 63.200 -0.035 0.000 0.784 276 S HN 0.263 nan 8.310 nan 0.000 0.499 277 V N 2.309 122.187 119.914 -0.059 0.000 2.323 277 V HA 0.034 4.154 4.120 -0.000 0.000 0.244 277 V C 2.938 178.999 176.094 -0.055 0.000 1.041 277 V CA 1.707 63.972 62.300 -0.058 0.000 1.025 277 V CB -1.612 30.175 31.823 -0.060 0.000 0.656 277 V HN 0.619 nan 8.190 nan 0.000 0.451 278 G N -0.660 108.104 108.800 -0.059 0.000 2.476 278 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 278 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 278 G C 1.547 176.414 174.900 -0.055 0.000 1.164 278 G CA 1.192 46.257 45.100 -0.059 0.000 0.768 278 G HN 0.563 nan 8.290 nan 0.000 0.560 279 E N -0.410 119.756 120.200 -0.056 0.000 2.046 279 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 279 E C 2.648 179.224 176.600 -0.040 0.000 0.982 279 E CA 1.335 57.705 56.400 -0.050 0.000 0.800 279 E CB -0.025 29.645 29.700 -0.050 0.000 0.756 279 E HN 0.374 nan 8.360 nan 0.000 0.449 280 T N 0.439 114.968 114.554 -0.042 0.000 2.746 280 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 280 T C 1.919 176.596 174.700 -0.037 0.000 1.039 280 T CA 1.170 63.246 62.100 -0.040 0.000 1.142 280 T CB -0.152 68.690 68.868 -0.045 0.000 0.866 280 T HN 0.010 nan 8.240 nan 0.000 0.444 281 V N 1.778 121.669 119.914 -0.039 0.000 2.295 281 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 281 V C 2.927 179.014 176.094 -0.011 0.000 1.049 281 V CA 1.678 63.956 62.300 -0.037 0.000 1.024 281 V CB -1.256 30.542 31.823 -0.041 0.000 0.648 281 V HN 0.533 nan 8.190 nan 0.000 0.447 282 A N 0.582 123.397 122.820 -0.008 0.000 1.917 282 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 282 A C 2.216 179.861 177.584 0.102 0.000 1.182 282 A CA 2.256 54.303 52.037 0.016 0.000 0.633 282 A CB -0.453 18.527 19.000 -0.033 0.000 0.819 282 A HN 0.790 nan 8.150 nan 0.000 0.448 283 Q N -2.019 117.816 119.800 0.059 0.000 2.376 283 Q HA 0.176 4.516 4.340 -0.000 0.000 0.206 283 Q C 1.159 177.188 176.000 0.048 0.000 0.921 283 Q CA 0.523 56.380 55.803 0.090 0.000 0.911 283 Q CB -0.027 28.719 28.738 0.012 0.000 1.032 283 Q HN 0.425 nan 8.270 nan 0.000 0.510 284 L N 0.519 121.724 121.223 -0.031 0.000 2.638 284 L HA 0.419 4.759 4.340 -0.000 0.000 0.232 284 L C 0.870 177.626 176.870 -0.189 0.000 1.099 284 L CA 0.030 54.808 54.840 -0.103 0.000 0.883 284 L CB -0.398 41.615 42.059 -0.077 0.000 1.136 284 L HN 0.186 nan 8.230 nan 0.000 0.492 285 A N -0.007 122.696 122.820 -0.195 0.000 2.466 285 A HA 0.155 4.475 4.320 -0.000 0.000 0.238 285 A C 1.094 178.444 177.584 -0.390 0.000 1.074 285 A CA 0.017 51.927 52.037 -0.213 0.000 0.774 285 A CB 0.264 19.206 19.000 -0.097 0.000 1.015 285 A HN 0.153 nan 8.150 nan 0.000 0.498 286 R N -0.016 120.345 120.500 -0.231 0.000 2.427 286 R HA 0.144 4.484 4.340 -0.000 0.000 0.262 286 R C 0.134 176.363 176.300 -0.119 0.000 0.943 286 R CA 0.915 56.893 56.100 -0.203 0.000 1.081 286 R CB -0.677 29.551 30.300 -0.121 0.000 1.166 286 R HN 0.973 nan 8.270 nan 0.000 0.534 287 T N -3.819 110.685 114.554 -0.082 0.000 2.787 287 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 287 T C -3.064 171.675 174.700 0.065 0.000 1.221 287 T CA -2.341 59.765 62.100 0.010 0.000 1.006 287 T CB 2.545 71.417 68.868 0.006 0.000 1.328 287 T HN -0.294 nan 8.240 nan 0.000 0.509 288 P HA 0.293 nan 4.420 nan 0.000 0.264 288 P C -0.966 176.252 177.300 -0.136 0.000 1.183 288 P CA -0.222 62.779 63.100 -0.165 0.000 0.763 288 P CB 0.328 31.791 31.700 -0.394 0.000 0.807 289 V N 5.626 125.437 119.914 -0.172 0.000 2.444 289 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 289 V C 0.280 176.265 176.094 -0.181 0.000 1.022 289 V CA -0.485 61.743 62.300 -0.121 0.000 0.850 289 V CB 1.461 33.258 31.823 -0.042 0.000 0.992 289 V HN 0.381 nan 8.190 nan 0.000 0.426 290 I N 5.169 125.655 120.570 -0.141 0.000 2.325 290 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 290 I C -0.371 175.697 176.117 -0.081 0.000 1.019 290 I CA -0.559 60.669 61.300 -0.119 0.000 1.302 290 I CB 1.649 39.610 38.000 -0.065 0.000 1.401 290 I HN 0.260 nan 8.210 nan 0.000 0.485 291 V N 6.476 126.343 119.914 -0.079 0.000 2.347 291 V HA 0.407 4.527 4.120 -0.000 0.000 0.280 291 V C 0.601 176.667 176.094 -0.048 0.000 1.021 291 V CA -0.653 61.609 62.300 -0.063 0.000 0.847 291 V CB 1.348 33.129 31.823 -0.070 0.000 0.990 291 V HN 0.845 nan 8.190 nan 0.000 0.444 292 A N 6.914 129.712 122.820 -0.037 0.000 2.409 292 A HA 0.677 4.996 4.320 -0.000 0.000 0.267 292 A C 0.283 177.851 177.584 -0.026 0.000 1.127 292 A CA -0.206 51.818 52.037 -0.021 0.000 0.795 292 A CB 0.186 19.180 19.000 -0.011 0.000 1.061 292 A HN 0.846 nan 8.150 nan 0.000 0.502 293 R N 1.513 122.003 120.500 -0.018 0.000 2.628 293 R HA 0.574 4.914 4.340 -0.000 0.000 0.288 293 R C 0.284 176.581 176.300 -0.004 0.000 0.980 293 R CA -0.289 55.794 56.100 -0.028 0.000 0.891 293 R CB 1.542 31.811 30.300 -0.052 0.000 1.188 293 R HN 0.851 nan 8.270 nan 0.000 0.450 294 E N 0.000 120.197 120.200 -0.005 0.000 2.725 294 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 294 E CA 0.000 56.413 56.400 0.021 0.000 0.976 294 E CB 0.000 29.712 29.700 0.020 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440