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 2hog_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKXXXXXXXN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRPRVTS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.523 177.584 -0.101 0.000 1.274 2 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 2 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 3 V N 2.171 122.022 119.914 -0.106 0.000 2.432 3 V HA 0.335 4.262 4.120 -0.322 0.000 0.271 3 V C -2.163 173.812 176.094 -0.197 0.000 1.046 3 V CA -1.340 60.877 62.300 -0.138 0.000 0.945 3 V CB 0.841 32.600 31.823 -0.106 0.000 0.992 3 V HN 0.368 nan 8.190 nan 0.000 0.471 4 P HA 0.243 nan 4.420 nan 0.000 0.268 4 P C 0.317 177.288 177.300 -0.548 0.000 1.205 4 P CA 0.210 62.947 63.100 -0.606 0.000 0.771 4 P CB 0.018 31.116 31.700 -1.004 0.000 0.858 5 F N -1.176 118.730 119.950 -0.072 0.000 2.619 5 F HA -0.277 4.051 4.527 -0.330 0.000 0.425 5 F C 1.546 177.258 175.800 -0.146 0.000 0.575 5 F CA 0.004 57.947 58.000 -0.095 0.000 1.289 5 F CB -1.881 37.064 39.000 -0.091 0.000 1.859 5 F HN 0.174 nan 8.300 nan 0.000 0.280 6 V N 0.839 120.743 119.914 -0.016 0.000 2.867 6 V HA -0.192 3.734 4.120 -0.322 0.000 0.260 6 V C 1.606 177.598 176.094 -0.170 0.000 1.099 6 V CA 2.748 64.979 62.300 -0.116 0.000 1.122 6 V CB -0.200 31.560 31.823 -0.105 0.000 0.708 6 V HN 0.443 nan 8.190 nan 0.000 0.490 7 E N -0.593 119.561 120.200 -0.077 0.000 2.463 7 E HA 0.090 4.246 4.350 -0.322 0.000 0.193 7 E C -0.270 176.342 176.600 0.021 0.000 1.041 7 E CA -0.214 56.185 56.400 -0.001 0.000 0.879 7 E CB 0.237 29.962 29.700 0.041 0.000 0.997 7 E HN 0.613 nan 8.360 nan 0.000 0.478 8 D N 0.169 120.495 120.400 -0.124 0.000 2.225 8 D HA 0.161 4.607 4.640 -0.322 0.000 0.248 8 D C -0.761 175.385 176.300 -0.257 0.000 1.096 8 D CA -0.026 53.937 54.000 -0.061 0.000 0.863 8 D CB 0.714 41.490 40.800 -0.039 0.000 1.156 8 D HN -0.019 nan 8.370 nan 0.000 0.450 9 W N 1.152 122.472 121.300 0.033 0.000 2.702 9 W HA 0.259 4.720 4.660 -0.333 0.000 0.331 9 W C -0.245 176.283 176.519 0.014 0.000 1.049 9 W CA -0.779 56.590 57.345 0.040 0.000 1.230 9 W CB 1.298 30.822 29.460 0.107 0.000 1.408 9 W HN 0.031 nan 8.180 nan 0.000 0.492 10 D N 2.660 123.172 120.400 0.187 0.000 2.232 10 D HA 0.307 4.753 4.640 -0.322 0.000 0.242 10 D C -0.696 175.668 176.300 0.108 0.000 1.093 10 D CA -0.551 53.511 54.000 0.102 0.000 0.845 10 D CB 1.806 42.628 40.800 0.035 0.000 1.124 10 D HN 0.055 nan 8.370 nan 0.000 0.467 11 L N 2.999 124.268 121.223 0.077 0.000 2.312 11 L HA 0.083 4.229 4.340 -0.322 0.000 0.287 11 L C 1.465 178.349 176.870 0.024 0.000 1.091 11 L CA -0.093 54.776 54.840 0.048 0.000 0.846 11 L CB 0.941 43.026 42.059 0.044 0.000 1.219 11 L HN 0.251 nan 8.230 nan 0.000 0.439 12 V N 2.468 122.386 119.914 0.008 0.000 2.488 12 V HA -0.027 3.900 4.120 -0.322 0.000 0.246 12 V C 0.690 176.780 176.094 -0.007 0.000 1.046 12 V CA 1.138 63.436 62.300 -0.005 0.000 1.053 12 V CB -0.536 31.275 31.823 -0.020 0.000 0.679 12 V HN 0.998 nan 8.190 nan 0.000 0.458 13 Q N -1.143 118.649 119.800 -0.013 0.000 2.721 13 Q HA 0.320 4.467 4.340 -0.322 0.000 0.282 13 Q C -0.837 175.162 176.000 -0.003 0.000 0.932 13 Q CA -0.608 55.193 55.803 -0.004 0.000 0.816 13 Q CB 1.289 30.028 28.738 0.002 0.000 1.506 13 Q HN 0.192 nan 8.270 nan 0.000 0.399 14 T N -0.045 114.511 114.554 0.004 0.000 2.761 14 T HA 0.367 4.524 4.350 -0.322 0.000 0.296 14 T C 0.791 175.501 174.700 0.017 0.000 0.934 14 T CA -0.577 61.526 62.100 0.005 0.000 1.091 14 T CB 0.275 69.144 68.868 0.001 0.000 0.896 14 T HN 0.608 nan 8.240 nan 0.000 0.515 15 L N 2.462 123.700 121.223 0.026 0.000 2.307 15 L HA 0.406 4.553 4.340 -0.322 0.000 0.211 15 L C 1.415 178.302 176.870 0.027 0.000 1.099 15 L CA 0.244 55.116 54.840 0.052 0.000 0.816 15 L CB -0.245 41.871 42.059 0.096 0.000 0.952 15 L HN 0.998 nan 8.230 nan 0.000 0.455 16 G N -0.429 108.376 108.800 0.008 0.000 2.556 16 G HA2 0.419 4.185 3.960 -0.322 0.000 0.294 16 G HA3 0.419 4.185 3.960 -0.322 0.000 0.294 16 G C -1.599 173.289 174.900 -0.020 0.000 1.516 16 G CA -0.588 44.505 45.100 -0.012 0.000 0.824 16 G HN -0.068 nan 8.290 nan 0.000 0.535 17 E N -0.994 119.189 120.200 -0.029 0.000 2.355 17 E HA 0.818 4.975 4.350 -0.322 0.000 0.261 17 E C 0.078 176.655 176.600 -0.038 0.000 0.943 17 E CA -0.750 55.632 56.400 -0.031 0.000 0.806 17 E CB 2.734 32.418 29.700 -0.027 0.000 1.286 17 E HN 1.069 nan 8.360 nan 0.000 0.424 18 G N -0.833 107.946 108.800 -0.036 0.000 2.342 18 G HA2 0.368 4.135 3.960 -0.322 0.000 0.297 18 G HA3 0.368 4.135 3.960 -0.322 0.000 0.297 18 G C -0.162 174.718 174.900 -0.034 0.000 1.313 18 G CA -0.130 44.947 45.100 -0.038 0.000 0.830 18 G HN 0.459 nan 8.290 nan 0.000 0.506 19 A N -1.416 121.384 122.820 -0.033 0.000 2.019 19 A HA 0.287 4.414 4.320 -0.322 0.000 0.219 19 A C 2.188 179.752 177.584 -0.033 0.000 1.164 19 A CA 2.883 54.902 52.037 -0.030 0.000 0.644 19 A CB -1.023 17.961 19.000 -0.027 0.000 0.805 19 A HN 2.025 nan 8.150 nan 0.000 0.449 20 Y N -1.048 119.230 120.300 -0.036 0.000 2.471 20 Y HA 0.422 4.779 4.550 -0.322 0.000 0.286 20 Y C 1.532 177.404 175.900 -0.048 0.000 1.188 20 Y CA 0.470 58.547 58.100 -0.040 0.000 1.286 20 Y CB -1.057 37.380 38.460 -0.038 0.000 1.072 20 Y HN 1.270 nan 8.280 nan 0.000 0.517 21 G N -0.180 108.592 108.800 -0.047 0.000 2.341 21 G HA2 0.168 3.935 3.960 -0.322 0.000 0.196 21 G HA3 0.168 3.935 3.960 -0.322 0.000 0.196 21 G C -0.617 174.254 174.900 -0.049 0.000 1.231 21 G CA -0.232 44.835 45.100 -0.055 0.000 1.155 21 G HN 1.190 nan 8.290 nan 0.000 0.529 22 E N -1.723 118.444 120.200 -0.055 0.000 2.392 22 E HA 0.719 4.876 4.350 -0.322 0.000 0.269 22 E C -1.382 175.192 176.600 -0.043 0.000 0.924 22 E CA -1.137 55.238 56.400 -0.042 0.000 0.784 22 E CB 2.645 32.324 29.700 -0.035 0.000 1.292 22 E HN 0.743 nan 8.360 nan 0.000 0.447 23 V N 1.432 121.330 119.914 -0.026 0.000 2.487 23 V HA 0.326 4.252 4.120 -0.322 0.000 0.298 23 V C -0.561 175.527 176.094 -0.009 0.000 1.028 23 V CA -0.582 61.708 62.300 -0.017 0.000 0.860 23 V CB 1.351 33.178 31.823 0.006 0.000 0.991 23 V HN 0.642 nan 8.190 nan 0.000 0.427 24 Q N 2.574 122.360 119.800 -0.023 0.000 2.413 24 Q HA 0.573 4.720 4.340 -0.322 0.000 0.276 24 Q C -1.213 174.762 176.000 -0.042 0.000 1.099 24 Q CA -1.117 54.673 55.803 -0.022 0.000 0.814 24 Q CB 3.070 31.797 28.738 -0.019 0.000 1.379 24 Q HN 0.609 nan 8.270 nan 0.000 0.436 25 L N 1.735 122.920 121.223 -0.063 0.000 2.360 25 L HA 0.536 4.683 4.340 -0.322 0.000 0.276 25 L C -1.136 175.680 176.870 -0.090 0.000 1.121 25 L CA 0.374 55.117 54.840 -0.162 0.000 0.845 25 L CB 0.529 42.434 42.059 -0.257 0.000 1.143 25 L HN 0.679 nan 8.230 nan 0.000 0.452 26 A N 5.305 128.092 122.820 -0.054 0.000 2.342 26 A HA 0.783 4.909 4.320 -0.322 0.000 0.323 26 A C -1.190 176.539 177.584 0.241 0.000 1.125 26 A CA -0.586 51.511 52.037 0.099 0.000 0.785 26 A CB 1.454 20.506 19.000 0.085 0.000 1.221 26 A HN 0.531 nan 8.150 nan 0.000 0.463 27 V N 3.294 123.361 119.914 0.255 0.000 2.448 27 V HA 0.288 4.214 4.120 -0.322 0.000 0.295 27 V C 0.287 176.435 176.094 0.091 0.000 1.025 27 V CA -1.084 61.329 62.300 0.189 0.000 0.859 27 V CB 1.700 33.551 31.823 0.047 0.000 0.988 27 V HN 0.960 nan 8.190 nan 0.000 0.431 28 N N 3.537 122.120 118.700 -0.195 0.000 2.483 28 N HA 0.044 4.591 4.740 -0.322 0.000 0.264 28 N C 1.309 176.588 175.510 -0.385 0.000 1.197 28 N CA 0.027 52.616 53.050 -0.769 0.000 0.927 28 N CB 0.953 38.799 38.487 -1.069 0.000 1.065 28 N HN 0.738 nan 8.380 nan 0.000 0.461 29 R N 3.098 123.382 120.500 -0.361 0.000 2.105 29 R HA -0.117 4.030 4.340 -0.322 0.000 0.239 29 R C 1.154 177.361 176.300 -0.154 0.000 1.135 29 R CA 1.634 57.613 56.100 -0.201 0.000 0.967 29 R CB 0.098 30.293 30.300 -0.174 0.000 0.861 29 R HN 0.499 nan 8.270 nan 0.000 0.442 30 V N -0.351 119.458 119.914 -0.175 0.000 2.403 30 V HA -0.116 3.810 4.120 -0.322 0.000 0.239 30 V C 2.343 178.369 176.094 -0.113 0.000 1.041 30 V CA 1.927 64.166 62.300 -0.103 0.000 1.051 30 V CB 0.004 31.781 31.823 -0.078 0.000 0.704 30 V HN 0.637 nan 8.190 nan 0.000 0.472 31 T N -2.844 111.611 114.554 -0.164 0.000 3.067 31 T HA -0.001 4.155 4.350 -0.322 0.000 0.261 31 T C 0.879 175.522 174.700 -0.095 0.000 1.110 31 T CA 0.879 62.906 62.100 -0.121 0.000 1.113 31 T CB -0.157 68.634 68.868 -0.127 0.000 0.917 31 T HN 0.599 nan 8.240 nan 0.000 0.499 32 E N 0.461 120.587 120.200 -0.124 0.000 3.286 32 E HA -0.161 3.996 4.350 -0.322 0.000 0.292 32 E C -0.517 176.073 176.600 -0.016 0.000 0.928 32 E CA 0.533 56.893 56.400 -0.067 0.000 0.982 32 E CB -1.643 28.036 29.700 -0.035 0.000 1.500 32 E HN 0.756 nan 8.360 nan 0.000 0.441 33 E N 0.147 120.332 120.200 -0.024 0.000 2.392 33 E HA 0.367 4.524 4.350 -0.322 0.000 0.264 33 E C -0.010 176.716 176.600 0.211 0.000 1.024 33 E CA 0.363 56.814 56.400 0.086 0.000 0.903 33 E CB 0.880 30.638 29.700 0.096 0.000 0.963 33 E HN 0.271 nan 8.360 nan 0.000 0.432 34 A N 2.280 125.231 122.820 0.217 0.000 2.324 34 A HA 0.634 4.760 4.320 -0.322 0.000 0.330 34 A C -0.478 177.259 177.584 0.255 0.000 1.165 34 A CA -0.614 51.539 52.037 0.193 0.000 0.813 34 A CB 0.947 19.966 19.000 0.032 0.000 1.197 34 A HN 0.408 nan 8.150 nan 0.000 0.484 35 V N -1.882 118.138 119.914 0.178 0.000 3.188 35 V HA 0.937 4.863 4.120 -0.322 0.000 0.305 35 V C -0.181 175.963 176.094 0.084 0.000 1.232 35 V CA -0.513 61.904 62.300 0.195 0.000 1.043 35 V CB 1.319 33.169 31.823 0.045 0.000 1.068 35 V HN 1.852 nan 8.190 nan 0.000 0.439 36 A N 1.713 124.624 122.820 0.152 0.000 2.276 36 A HA 0.834 4.960 4.320 -0.322 0.000 0.316 36 A C -0.538 177.011 177.584 -0.058 0.000 1.229 36 A CA -0.632 51.451 52.037 0.077 0.000 0.851 36 A CB 1.191 20.299 19.000 0.180 0.000 1.165 36 A HN 1.434 nan 8.150 nan 0.000 0.513 37 V N 3.535 123.359 119.914 -0.149 0.000 2.357 37 V HA 0.291 4.218 4.120 -0.322 0.000 0.284 37 V C 0.261 176.264 176.094 -0.152 0.000 1.018 37 V CA -0.576 61.546 62.300 -0.296 0.000 0.841 37 V CB 1.310 32.873 31.823 -0.434 0.000 0.991 37 V HN 0.908 nan 8.190 nan 0.000 0.437 38 K N 5.550 125.881 120.400 -0.115 0.000 2.248 38 K HA 0.561 4.687 4.320 -0.322 0.000 0.281 38 K C -0.866 175.661 176.600 -0.122 0.000 1.054 38 K CA -0.412 55.834 56.287 -0.069 0.000 0.903 38 K CB 0.694 33.190 32.500 -0.007 0.000 1.077 38 K HN 0.626 nan 8.250 nan 0.000 0.474 39 I N 5.339 125.817 120.570 -0.155 0.000 2.328 39 I HA 0.182 4.158 4.170 -0.322 0.000 0.287 39 I C -0.695 175.293 176.117 -0.215 0.000 1.012 39 I CA -1.077 60.052 61.300 -0.285 0.000 1.195 39 I CB 1.659 39.493 38.000 -0.276 0.000 1.350 39 I HN 0.248 nan 8.210 nan 0.000 0.464 40 V N 5.473 125.254 119.914 -0.222 0.000 2.394 40 V HA 0.114 4.040 4.120 -0.322 0.000 0.282 40 V C 0.911 176.919 176.094 -0.144 0.000 1.031 40 V CA -0.415 61.801 62.300 -0.140 0.000 0.881 40 V CB 1.713 33.481 31.823 -0.092 0.000 0.982 40 V HN 0.706 nan 8.190 nan 0.000 0.451 41 D N 4.504 124.843 120.400 -0.103 0.000 2.378 41 D HA -0.063 4.384 4.640 -0.322 0.000 0.227 41 D C 1.641 177.909 176.300 -0.054 0.000 1.012 41 D CA 0.441 54.394 54.000 -0.079 0.000 0.905 41 D CB 0.228 40.994 40.800 -0.057 0.000 0.895 41 D HN 0.585 nan 8.370 nan 0.000 0.532 42 M N -0.461 119.107 119.600 -0.053 0.000 3.670 42 M HA -0.329 3.958 4.480 -0.322 0.000 0.125 42 M C 0.707 176.990 176.300 -0.027 0.000 0.697 42 M CA 1.799 57.079 55.300 -0.034 0.000 0.645 42 M CB -1.822 30.765 32.600 -0.022 0.000 1.656 42 M HN 0.217 nan 8.290 nan 0.000 0.248 52 I N 2.969 123.510 120.570 -0.048 0.000 2.226 52 I HA -0.038 3.939 4.170 -0.322 0.000 0.245 52 I C 2.158 178.225 176.117 -0.083 0.000 1.100 52 I CA 1.893 63.158 61.300 -0.058 0.000 1.374 52 I CB -0.363 37.606 38.000 -0.052 0.000 1.057 52 I HN 0.194 nan 8.210 nan 0.000 0.413 53 K N 1.001 121.354 120.400 -0.078 0.000 2.148 53 K HA -0.187 3.940 4.320 -0.322 0.000 0.204 53 K C 2.190 178.731 176.600 -0.098 0.000 1.050 53 K CA 1.579 57.809 56.287 -0.095 0.000 0.942 53 K CB -0.355 32.105 32.500 -0.067 0.000 0.724 53 K HN 0.405 nan 8.250 nan 0.000 0.446 54 K N 0.322 120.675 120.400 -0.078 0.000 2.103 54 K HA -0.120 4.007 4.320 -0.322 0.000 0.204 54 K C 1.960 178.507 176.600 -0.088 0.000 1.052 54 K CA 1.371 57.614 56.287 -0.073 0.000 0.945 54 K CB -0.048 32.420 32.500 -0.053 0.000 0.722 54 K HN 0.245 nan 8.250 nan 0.000 0.443 55 E N 0.483 120.632 120.200 -0.085 0.000 2.077 55 E HA -0.187 3.969 4.350 -0.322 0.000 0.193 55 E C 1.875 178.356 176.600 -0.199 0.000 0.989 55 E CA 1.103 57.450 56.400 -0.088 0.000 0.800 55 E CB 0.100 29.767 29.700 -0.055 0.000 0.746 55 E HN 0.237 nan 8.360 nan 0.000 0.452 56 I N 1.134 121.563 120.570 -0.235 0.000 2.179 56 I HA -0.285 3.692 4.170 -0.322 0.000 0.242 56 I C 2.822 178.719 176.117 -0.367 0.000 1.088 56 I CA 0.757 61.827 61.300 -0.383 0.000 1.357 56 I CB -1.608 36.201 38.000 -0.319 0.000 1.051 56 I HN 0.419 nan 8.210 nan 0.000 0.409 57 C N 1.433 120.608 119.300 -0.208 0.000 2.413 57 C HA -0.182 4.084 4.460 -0.322 0.000 0.276 57 C C 2.889 177.782 174.990 -0.162 0.000 1.236 57 C CA 0.615 59.549 59.018 -0.140 0.000 1.735 57 C CB -0.875 26.811 27.740 -0.090 0.000 2.031 57 C HN 0.365 nan 8.230 nan 0.000 0.474 58 I N 1.462 121.928 120.570 -0.173 0.000 2.226 58 I HA -0.140 3.836 4.170 -0.322 0.000 0.245 58 I C 2.375 178.310 176.117 -0.304 0.000 1.100 58 I CA 1.524 62.719 61.300 -0.175 0.000 1.374 58 I CB -1.705 36.233 38.000 -0.104 0.000 1.057 58 I HN 0.508 nan 8.210 nan 0.000 0.413 59 N N 1.268 119.702 118.700 -0.443 0.000 2.166 59 N HA -0.181 4.365 4.740 -0.322 0.000 0.186 59 N C 1.663 176.922 175.510 -0.418 0.000 1.019 59 N CA 1.083 53.779 53.050 -0.589 0.000 0.856 59 N CB -0.068 37.830 38.487 -0.983 0.000 0.993 59 N HN 0.452 nan 8.380 nan 0.000 0.426 60 K N 0.813 120.996 120.400 -0.362 0.000 2.362 60 K HA -0.040 4.087 4.320 -0.322 0.000 0.200 60 K C 1.823 178.437 176.600 0.023 0.000 1.046 60 K CA 0.762 57.033 56.287 -0.026 0.000 0.952 60 K CB -0.022 32.501 32.500 0.037 0.000 0.753 60 K HN 0.391 nan 8.250 nan 0.000 0.466 61 M N -0.471 119.106 119.600 -0.038 0.000 2.371 61 M HA 0.214 4.500 4.480 -0.322 0.000 0.246 61 M C -0.230 176.098 176.300 0.047 0.000 1.103 61 M CA 0.264 55.569 55.300 0.009 0.000 1.010 61 M CB 0.148 32.742 32.600 -0.010 0.000 1.457 61 M HN -0.171 nan 8.290 nan 0.000 0.486 62 L N 2.196 123.431 121.223 0.020 0.000 2.289 62 L HA 0.480 4.626 4.340 -0.322 0.000 0.285 62 L C -0.573 176.371 176.870 0.123 0.000 1.049 62 L CA -0.430 54.472 54.840 0.104 0.000 0.804 62 L CB 0.977 42.982 42.059 -0.090 0.000 1.195 62 L HN 0.262 nan 8.230 nan 0.000 0.428 63 N N 2.159 120.953 118.700 0.156 0.000 2.827 63 N HA 0.249 4.795 4.740 -0.322 0.000 0.240 63 N C -1.437 173.932 175.510 -0.235 0.000 1.352 63 N CA -0.367 52.686 53.050 0.005 0.000 0.760 63 N CB 0.544 39.068 38.487 0.062 0.000 1.426 63 N HN 0.628 nan 8.380 nan 0.000 0.561 64 H N 1.532 120.363 119.070 -0.399 0.000 3.046 64 H HA 0.172 4.534 4.556 -0.324 0.000 0.363 64 H C 0.224 175.418 175.328 -0.224 0.000 1.203 64 H CA -0.389 55.348 56.048 -0.520 0.000 1.169 64 H CB 1.791 30.901 29.762 -1.087 0.000 1.851 64 H HN 0.508 nan 8.280 nan 0.000 0.546 65 E N 2.606 122.453 120.200 -0.588 0.000 2.333 65 E HA -0.144 4.013 4.350 -0.322 0.000 0.198 65 E C -0.252 176.319 176.600 -0.049 0.000 1.007 65 E CA 1.090 57.330 56.400 -0.267 0.000 0.845 65 E CB -0.129 29.399 29.700 -0.287 0.000 0.766 65 E HN 0.507 nan 8.360 nan 0.000 0.507 66 N N 0.072 118.885 118.700 0.187 0.000 2.328 66 N HA 0.187 4.734 4.740 -0.322 0.000 0.247 66 N C -1.289 174.354 175.510 0.223 0.000 1.165 66 N CA -0.148 53.044 53.050 0.235 0.000 0.873 66 N CB 1.509 40.165 38.487 0.281 0.000 1.125 66 N HN -0.118 nan 8.380 nan 0.000 0.513 67 V N 0.962 120.996 119.914 0.199 0.000 2.686 67 V HA 0.268 4.195 4.120 -0.322 0.000 0.306 67 V C 0.116 176.298 176.094 0.146 0.000 1.065 67 V CA -1.023 61.405 62.300 0.214 0.000 0.894 67 V CB 2.221 34.180 31.823 0.227 0.000 1.004 67 V HN -0.175 nan 8.190 nan 0.000 0.424 68 V N 5.149 125.171 119.914 0.181 0.000 2.509 68 V HA 0.017 3.943 4.120 -0.322 0.000 0.297 68 V C 0.805 176.928 176.094 0.048 0.000 1.014 68 V CA 0.100 62.467 62.300 0.112 0.000 1.127 68 V CB -0.053 31.859 31.823 0.150 0.000 0.925 68 V HN 0.787 nan 8.190 nan 0.000 0.480 69 K N 4.357 124.724 120.400 -0.055 0.000 2.295 69 K HA 0.272 4.399 4.320 -0.322 0.000 0.270 69 K C -0.510 175.928 176.600 -0.270 0.000 1.011 69 K CA -0.219 55.971 56.287 -0.162 0.000 0.953 69 K CB 0.631 32.988 32.500 -0.239 0.000 0.956 69 K HN 0.536 nan 8.250 nan 0.000 0.477 70 F N 2.780 122.546 119.950 -0.307 0.000 2.411 70 F HA 0.205 4.561 4.527 -0.286 0.000 0.352 70 F C -0.229 175.474 175.800 -0.162 0.000 1.123 70 F CA -0.662 57.210 58.000 -0.214 0.000 1.044 70 F CB 0.501 39.457 39.000 -0.073 0.000 1.135 70 F HN 0.470 nan 8.300 nan 0.000 0.461 71 Y N 3.781 123.811 120.300 -0.450 0.000 2.503 71 Y HA 0.533 4.880 4.550 -0.338 0.000 0.277 71 Y C 1.368 176.904 175.900 -0.607 0.000 1.102 71 Y CA -0.017 57.855 58.100 -0.380 0.000 1.261 71 Y CB -0.141 38.206 38.460 -0.189 0.000 1.096 71 Y HN 0.700 nan 8.280 nan 0.000 0.546 72 G N -0.998 107.237 108.800 -0.942 0.000 2.341 72 G HA2 0.392 4.159 3.960 -0.322 0.000 0.293 72 G HA3 0.392 4.159 3.960 -0.322 0.000 0.293 72 G C -2.009 172.770 174.900 -0.202 0.000 1.298 72 G CA -0.621 44.094 45.100 -0.642 0.000 0.868 72 G HN 0.395 nan 8.290 nan 0.000 0.540 73 H N -1.493 117.617 119.070 0.067 0.000 3.046 73 H HA 0.868 5.271 4.556 -0.256 0.000 0.361 73 H C -0.740 174.721 175.328 0.222 0.000 1.235 73 H CA -1.010 55.211 56.048 0.287 0.000 1.146 73 H CB 1.884 31.878 29.762 0.386 0.000 1.859 73 H HN 0.673 nan 8.280 nan 0.000 0.548 74 R N 2.278 123.022 120.500 0.407 0.000 2.502 74 R HA 0.406 4.553 4.340 -0.322 0.000 0.300 74 R C -0.033 176.503 176.300 0.393 0.000 0.984 74 R CA -0.688 55.582 56.100 0.283 0.000 0.882 74 R CB 1.127 31.548 30.300 0.202 0.000 1.180 74 R HN 0.920 nan 8.270 nan 0.000 0.444 75 R N 1.791 122.479 120.500 0.313 0.000 2.092 75 R HA -0.103 4.043 4.340 -0.322 0.000 0.226 75 R C -0.227 176.217 176.300 0.240 0.000 1.140 75 R CA 1.354 57.608 56.100 0.257 0.000 0.910 75 R CB -0.211 30.204 30.300 0.191 0.000 0.822 75 R HN 0.794 nan 8.270 nan 0.000 0.433 76 E N 0.242 120.552 120.200 0.182 0.000 2.240 76 E HA -0.260 3.897 4.350 -0.322 0.000 0.194 76 E C 0.140 176.832 176.600 0.153 0.000 1.385 76 E CA 0.075 56.572 56.400 0.162 0.000 0.686 76 E CB -1.313 28.504 29.700 0.194 0.000 1.125 76 E HN 0.641 nan 8.360 nan 0.000 0.359 77 G N 2.045 110.910 108.800 0.109 0.000 2.509 77 G HA2 -0.365 3.402 3.960 -0.322 0.000 0.256 77 G HA3 -0.365 3.402 3.960 -0.322 0.000 0.256 77 G C 0.143 175.086 174.900 0.071 0.000 1.152 77 G CA 0.169 45.318 45.100 0.083 0.000 0.951 77 G HN 0.442 nan 8.290 nan 0.000 0.559 78 N N 0.972 119.705 118.700 0.055 0.000 2.321 78 N HA 0.509 5.056 4.740 -0.322 0.000 0.242 78 N C -0.274 175.241 175.510 0.007 0.000 1.141 78 N CA 0.204 53.272 53.050 0.029 0.000 0.864 78 N CB 0.415 38.913 38.487 0.017 0.000 1.100 78 N HN 0.504 nan 8.380 nan 0.000 0.510 79 I N 0.773 121.355 120.570 0.021 0.000 2.517 79 I HA 0.156 4.133 4.170 -0.322 0.000 0.280 79 I C -0.613 175.443 176.117 -0.102 0.000 1.061 79 I CA -0.783 60.466 61.300 -0.084 0.000 1.091 79 I CB 1.571 39.512 38.000 -0.098 0.000 1.205 79 I HN -0.080 nan 8.210 nan 0.000 0.459 80 Q N 4.916 124.648 119.800 -0.113 0.000 2.314 80 Q HA 0.303 4.450 4.340 -0.322 0.000 0.258 80 Q C -1.771 174.145 176.000 -0.140 0.000 0.954 80 Q CA 0.358 56.159 55.803 -0.004 0.000 0.890 80 Q CB 0.739 29.482 28.738 0.010 0.000 1.210 80 Q HN 0.369 nan 8.270 nan 0.000 0.410 81 Y N 3.823 124.195 120.300 0.120 0.000 2.328 81 Y HA 0.410 4.775 4.550 -0.308 0.000 0.333 81 Y C -1.017 174.960 175.900 0.128 0.000 0.958 81 Y CA -0.871 57.258 58.100 0.049 0.000 1.167 81 Y CB 0.993 39.479 38.460 0.044 0.000 1.151 81 Y HN 0.463 nan 8.280 nan 0.000 0.470 82 L N 4.699 126.009 121.223 0.145 0.000 2.272 82 L HA 0.408 4.554 4.340 -0.322 0.000 0.289 82 L C -0.942 175.951 176.870 0.038 0.000 1.032 82 L CA -0.382 54.610 54.840 0.254 0.000 0.810 82 L CB 0.090 42.316 42.059 0.279 0.000 1.205 82 L HN 0.401 nan 8.230 nan 0.000 0.422 83 F N 4.897 124.852 119.950 0.008 0.000 2.390 83 F HA 0.523 5.003 4.527 -0.078 0.000 0.361 83 F C 0.129 175.921 175.800 -0.013 0.000 1.124 83 F CA -0.244 57.725 58.000 -0.051 0.000 1.149 83 F CB 0.406 39.309 39.000 -0.162 0.000 1.160 83 F HN 0.217 nan 8.300 nan 0.000 0.501 84 L N 1.532 122.838 121.223 0.139 0.000 2.301 84 L HA 0.449 4.596 4.340 -0.322 0.000 0.264 84 L C 0.076 176.986 176.870 0.066 0.000 1.016 84 L CA -1.235 53.612 54.840 0.011 0.000 0.821 84 L CB 1.633 43.745 42.059 0.087 0.000 1.346 84 L HN 0.423 nan 8.230 nan 0.000 0.429 85 E N 0.835 120.949 120.200 -0.143 0.000 2.415 85 E HA -0.064 4.092 4.350 -0.322 0.000 0.263 85 E C -1.519 175.215 176.600 0.224 0.000 0.995 85 E CA -0.208 56.257 56.400 0.108 0.000 0.915 85 E CB 0.561 30.253 29.700 -0.013 0.000 0.951 85 E HN 0.405 nan 8.360 nan 0.000 0.449 86 Y N 5.133 125.538 120.300 0.175 0.000 2.365 86 Y HA 0.244 4.600 4.550 -0.324 0.000 0.340 86 Y C -0.925 175.036 175.900 0.101 0.000 1.016 86 Y CA -1.239 56.934 58.100 0.121 0.000 1.196 86 Y CB 0.578 39.115 38.460 0.128 0.000 1.167 86 Y HN 0.473 nan 8.280 nan 0.000 0.509 87 C N 6.345 125.383 119.300 -0.435 0.000 2.206 87 C HA 0.172 4.439 4.460 -0.322 0.000 0.324 87 C C 1.615 176.172 174.990 -0.722 0.000 1.120 87 C CA -0.001 58.769 59.018 -0.415 0.000 1.546 87 C CB -1.096 26.544 27.740 -0.166 0.000 2.023 87 C HN 1.005 nan 8.230 nan 0.000 0.448 88 S N 1.801 117.021 115.700 -0.800 0.000 2.465 88 S HA -0.100 4.177 4.470 -0.322 0.000 0.241 88 S C 1.745 176.231 174.600 -0.190 0.000 1.000 88 S CA 1.428 59.301 58.200 -0.544 0.000 0.964 88 S CB -0.235 62.861 63.200 -0.174 0.000 0.763 88 S HN 0.902 nan 8.310 nan 0.000 0.512 89 G N 0.783 109.495 108.800 -0.146 0.000 2.650 89 G HA2 0.443 4.210 3.960 -0.322 0.000 0.214 89 G HA3 0.443 4.210 3.960 -0.322 0.000 0.214 89 G C 0.930 175.804 174.900 -0.043 0.000 1.136 89 G CA 0.135 45.202 45.100 -0.054 0.000 0.789 89 G HN 1.188 nan 8.290 nan 0.000 0.536 90 G N -0.062 108.696 108.800 -0.070 0.000 2.642 90 G HA2 -0.209 3.557 3.960 -0.322 0.000 0.231 90 G HA3 -0.209 3.557 3.960 -0.322 0.000 0.231 90 G C -0.334 174.545 174.900 -0.035 0.000 1.338 90 G CA -0.271 44.810 45.100 -0.031 0.000 0.883 90 G HN 0.482 nan 8.290 nan 0.000 0.570 91 E N -0.252 119.943 120.200 -0.009 0.000 2.331 91 E HA 0.363 4.520 4.350 -0.322 0.000 0.272 91 E C 1.409 177.997 176.600 -0.021 0.000 1.036 91 E CA -0.382 56.014 56.400 -0.007 0.000 0.864 91 E CB 1.502 31.222 29.700 0.034 0.000 1.035 91 E HN 0.553 nan 8.360 nan 0.000 0.408 92 L N 3.835 125.004 121.223 -0.089 0.000 2.191 92 L HA -0.145 4.001 4.340 -0.322 0.000 0.212 92 L C 1.708 178.529 176.870 -0.081 0.000 1.103 92 L CA 1.493 56.212 54.840 -0.201 0.000 0.769 92 L CB -0.472 41.410 42.059 -0.296 0.000 0.908 92 L HN 0.685 nan 8.230 nan 0.000 0.438 93 F N 0.708 120.582 119.950 -0.126 0.000 2.120 93 F HA -0.286 4.048 4.527 -0.322 0.000 0.300 93 F C 1.909 177.672 175.800 -0.062 0.000 1.095 93 F CA 2.143 60.094 58.000 -0.081 0.000 1.249 93 F CB -0.319 38.643 39.000 -0.064 0.000 0.995 93 F HN 0.235 nan 8.300 nan 0.000 0.480 94 D N -0.341 120.158 120.400 0.165 0.000 2.363 94 D HA -0.024 4.422 4.640 -0.322 0.000 0.226 94 D C 1.771 178.059 176.300 -0.021 0.000 1.020 94 D CA 0.377 54.428 54.000 0.085 0.000 0.892 94 D CB -0.137 40.738 40.800 0.125 0.000 0.900 94 D HN 0.283 nan 8.370 nan 0.000 0.531 95 R N 0.038 120.501 120.500 -0.061 0.000 2.334 95 R HA 0.255 4.401 4.340 -0.322 0.000 0.216 95 R C 0.517 176.777 176.300 -0.066 0.000 0.905 95 R CA -0.167 55.909 56.100 -0.040 0.000 1.064 95 R CB 0.476 30.759 30.300 -0.029 0.000 1.046 95 R HN 0.212 nan 8.270 nan 0.000 0.508 96 I N 1.944 122.422 120.570 -0.153 0.000 2.304 96 I HA 0.111 4.088 4.170 -0.322 0.000 0.291 96 I C 0.244 176.250 176.117 -0.186 0.000 1.018 96 I CA -0.831 60.362 61.300 -0.178 0.000 1.260 96 I CB 1.267 39.106 38.000 -0.267 0.000 1.390 96 I HN -0.213 nan 8.210 nan 0.000 0.475 97 E N 9.419 129.544 120.200 -0.125 0.000 2.259 97 E HA 0.263 4.420 4.350 -0.322 0.000 0.281 97 E C -2.410 174.113 176.600 -0.129 0.000 1.037 97 E CA -2.027 54.308 56.400 -0.108 0.000 0.854 97 E CB 0.735 30.393 29.700 -0.071 0.000 1.051 97 E HN 0.188 nan 8.360 nan 0.000 0.409 98 P HA -0.027 nan 4.420 nan 0.000 0.260 98 P C -0.480 176.754 177.300 -0.110 0.000 1.172 98 P CA 0.764 63.788 63.100 -0.126 0.000 0.760 98 P CB 0.329 31.971 31.700 -0.095 0.000 0.773 99 D N 1.836 122.158 120.400 -0.129 0.000 3.059 99 D HA -0.212 4.234 4.640 -0.322 0.000 0.213 99 D C 0.373 176.604 176.300 -0.116 0.000 1.144 99 D CA 1.332 55.257 54.000 -0.125 0.000 0.975 99 D CB -1.182 39.559 40.800 -0.098 0.000 1.125 99 D HN 0.363 nan 8.370 nan 0.000 0.412 100 I N -2.735 117.767 120.570 -0.114 0.000 3.739 100 I HA 0.423 4.400 4.170 -0.322 0.000 0.272 100 I C 1.949 178.004 176.117 -0.102 0.000 1.167 100 I CA 0.345 61.588 61.300 -0.096 0.000 1.386 100 I CB 0.241 38.198 38.000 -0.072 0.000 1.490 100 I HN 0.277 nan 8.210 nan 0.000 0.452 101 G N 2.657 111.392 108.800 -0.109 0.000 2.709 101 G HA2 -0.184 3.583 3.960 -0.322 0.000 0.228 101 G HA3 -0.184 3.583 3.960 -0.322 0.000 0.228 101 G C -0.236 174.629 174.900 -0.059 0.000 1.215 101 G CA 0.116 45.155 45.100 -0.101 0.000 1.003 101 G HN 0.393 nan 8.290 nan 0.000 0.584 102 M N -1.197 118.386 119.600 -0.029 0.000 2.833 102 M HA 0.660 4.946 4.480 -0.322 0.000 0.270 102 M C -3.081 173.226 176.300 0.012 0.000 1.209 102 M CA -1.668 53.637 55.300 0.008 0.000 0.826 102 M CB 1.880 34.518 32.600 0.063 0.000 1.657 102 M HN 0.481 nan 8.290 nan 0.000 0.492 103 P HA 0.036 nan 4.420 nan 0.000 0.265 103 P C -0.109 177.208 177.300 0.028 0.000 1.193 103 P CA 0.428 63.535 63.100 0.011 0.000 0.765 103 P CB 0.724 32.424 31.700 0.001 0.000 0.823 104 E N 3.770 123.997 120.200 0.045 0.000 2.114 104 E HA -0.208 3.948 4.350 -0.322 0.000 0.199 104 E C -0.868 175.800 176.600 0.113 0.000 1.008 104 E CA 1.757 58.224 56.400 0.112 0.000 0.810 104 E CB -1.009 28.780 29.700 0.148 0.000 0.739 104 E HN 0.404 nan 8.360 nan 0.000 0.456 105 P HA -0.122 nan 4.420 nan 0.000 0.216 105 P C 0.540 177.766 177.300 -0.125 0.000 1.153 105 P CA 1.465 64.532 63.100 -0.055 0.000 0.848 105 P CB 0.020 31.685 31.700 -0.058 0.000 0.787 106 D N -0.669 119.661 120.400 -0.117 0.000 2.117 106 D HA -0.100 4.346 4.640 -0.322 0.000 0.198 106 D C 2.028 178.196 176.300 -0.221 0.000 0.982 106 D CA 1.506 55.350 54.000 -0.260 0.000 0.828 106 D CB -0.888 39.825 40.800 -0.145 0.000 0.967 106 D HN 0.043 nan 8.370 nan 0.000 0.464 107 A N 0.720 123.569 122.820 0.049 0.000 1.933 107 A HA -0.229 3.897 4.320 -0.322 0.000 0.218 107 A C 2.125 179.824 177.584 0.193 0.000 1.175 107 A CA 1.608 53.774 52.037 0.215 0.000 0.628 107 A CB -0.644 18.468 19.000 0.187 0.000 0.814 107 A HN 0.218 nan 8.150 nan 0.000 0.444 108 Q N -0.506 119.324 119.800 0.050 0.000 2.050 108 Q HA -0.228 3.918 4.340 -0.322 0.000 0.202 108 Q C 2.378 178.036 176.000 -0.569 0.000 0.980 108 Q CA 1.783 57.387 55.803 -0.332 0.000 0.840 108 Q CB -0.167 28.155 28.738 -0.694 0.000 0.898 108 Q HN 0.708 nan 8.270 nan 0.000 0.424 109 R N -0.652 119.608 120.500 -0.401 0.000 2.073 109 R HA -0.159 3.988 4.340 -0.322 0.000 0.234 109 R C 2.032 178.269 176.300 -0.105 0.000 1.134 109 R CA 1.675 57.599 56.100 -0.294 0.000 0.952 109 R CB -0.306 29.793 30.300 -0.334 0.000 0.850 109 R HN 0.210 nan 8.270 nan 0.000 0.433 110 F N -0.058 119.894 119.950 0.003 0.000 2.171 110 F HA -0.124 4.210 4.527 -0.322 0.000 0.300 110 F C 2.065 177.927 175.800 0.105 0.000 1.090 110 F CA 0.885 58.918 58.000 0.055 0.000 1.293 110 F CB -0.844 38.195 39.000 0.065 0.000 1.013 110 F HN 0.040 nan 8.300 nan 0.000 0.486 111 F N 0.178 120.223 119.950 0.160 0.000 2.186 111 F HA -0.157 4.177 4.527 -0.322 0.000 0.299 111 F C 2.585 178.505 175.800 0.199 0.000 1.090 111 F CA 1.645 59.742 58.000 0.161 0.000 1.307 111 F CB -0.789 38.328 39.000 0.195 0.000 1.019 111 F HN 0.064 nan 8.300 nan 0.000 0.489 112 H N -0.784 118.328 119.070 0.071 0.000 2.319 112 H HA -0.189 4.173 4.556 -0.323 0.000 0.299 112 H C 2.220 177.560 175.328 0.020 0.000 1.092 112 H CA 1.534 57.563 56.048 -0.031 0.000 1.302 112 H CB -0.137 29.538 29.762 -0.146 0.000 1.373 112 H HN 0.367 nan 8.280 nan 0.000 0.497 113 Q N 0.122 120.033 119.800 0.183 0.000 2.119 113 Q HA -0.135 4.012 4.340 -0.322 0.000 0.201 113 Q C 2.351 178.403 176.000 0.087 0.000 0.972 113 Q CA 0.986 56.875 55.803 0.144 0.000 0.847 113 Q CB -0.040 28.800 28.738 0.169 0.000 0.903 113 Q HN 0.304 nan 8.270 nan 0.000 0.433 114 L N 0.190 121.435 121.223 0.036 0.000 2.046 114 L HA -0.178 3.968 4.340 -0.322 0.000 0.208 114 L C 2.066 178.863 176.870 -0.122 0.000 1.077 114 L CA 1.718 56.526 54.840 -0.053 0.000 0.747 114 L CB -0.353 41.653 42.059 -0.088 0.000 0.896 114 L HN 0.217 nan 8.230 nan 0.000 0.432 115 M N -0.532 118.958 119.600 -0.183 0.000 2.159 115 M HA -0.128 4.159 4.480 -0.322 0.000 0.263 115 M C 2.422 178.691 176.300 -0.052 0.000 1.063 115 M CA 1.721 56.927 55.300 -0.157 0.000 1.110 115 M CB -1.662 30.877 32.600 -0.103 0.000 1.374 115 M HN 0.466 nan 8.290 nan 0.000 0.411 116 A N 0.280 123.116 122.820 0.026 0.000 1.883 116 A HA -0.053 4.074 4.320 -0.322 0.000 0.217 116 A C 2.440 179.995 177.584 -0.049 0.000 1.186 116 A CA 2.118 54.194 52.037 0.066 0.000 0.624 116 A CB -1.487 17.619 19.000 0.176 0.000 0.822 116 A HN 0.507 nan 8.150 nan 0.000 0.444 117 G N -0.753 108.026 108.800 -0.036 0.000 2.418 117 G HA2 -0.098 3.668 3.960 -0.322 0.000 0.217 117 G HA3 -0.098 3.668 3.960 -0.322 0.000 0.217 117 G C 1.503 176.354 174.900 -0.082 0.000 1.158 117 G CA 1.249 46.289 45.100 -0.099 0.000 0.771 117 G HN 0.331 nan 8.290 nan 0.000 0.545 118 V N 0.428 120.266 119.914 -0.126 0.000 2.358 118 V HA -0.144 3.783 4.120 -0.322 0.000 0.246 118 V C 3.009 178.918 176.094 -0.309 0.000 1.047 118 V CA 1.281 63.424 62.300 -0.262 0.000 1.035 118 V CB -0.247 31.385 31.823 -0.318 0.000 0.658 118 V HN 0.236 nan 8.190 nan 0.000 0.452 119 V N -0.626 119.196 119.914 -0.154 0.000 2.332 119 V HA -0.314 3.613 4.120 -0.322 0.000 0.248 119 V C 2.220 178.310 176.094 -0.007 0.000 1.055 119 V CA 2.592 64.862 62.300 -0.049 0.000 1.038 119 V CB -0.767 31.059 31.823 0.005 0.000 0.651 119 V HN 0.693 nan 8.190 nan 0.000 0.450 120 Y N 0.528 120.724 120.300 -0.174 0.000 2.114 120 Y HA -0.232 4.123 4.550 -0.324 0.000 0.284 120 Y C 2.211 178.090 175.900 -0.034 0.000 1.143 120 Y CA 1.759 59.756 58.100 -0.172 0.000 1.135 120 Y CB -0.428 37.713 38.460 -0.533 0.000 0.980 120 Y HN 0.144 nan 8.280 nan 0.000 0.499 121 L N -0.611 120.519 121.223 -0.154 0.000 2.012 121 L HA -0.311 3.836 4.340 -0.322 0.000 0.210 121 L C 2.522 179.460 176.870 0.114 0.000 1.073 121 L CA 2.056 56.857 54.840 -0.065 0.000 0.748 121 L CB -0.952 41.213 42.059 0.177 0.000 0.891 121 L HN 0.385 nan 8.230 nan 0.000 0.431 122 H N -0.956 118.177 119.070 0.104 0.000 2.421 122 H HA -0.116 4.247 4.556 -0.323 0.000 0.298 122 H C 2.272 177.673 175.328 0.122 0.000 1.087 122 H CA 0.450 56.665 56.048 0.277 0.000 1.330 122 H CB -0.079 29.822 29.762 0.232 0.000 1.388 122 H HN 0.436 nan 8.280 nan 0.000 0.526 123 G N 1.495 110.354 108.800 0.097 0.000 2.432 123 G HA2 -0.200 3.566 3.960 -0.322 0.000 0.219 123 G HA3 -0.200 3.566 3.960 -0.322 0.000 0.219 123 G C 1.507 176.342 174.900 -0.108 0.000 1.135 123 G CA 0.975 46.068 45.100 -0.011 0.000 0.767 123 G HN 0.553 nan 8.290 nan 0.000 0.550 124 I N -2.786 117.662 120.570 -0.202 0.000 3.855 124 I HA 0.510 4.486 4.170 -0.322 0.000 0.327 124 I C 1.329 177.334 176.117 -0.185 0.000 1.359 124 I CA 0.224 61.399 61.300 -0.209 0.000 1.142 124 I CB -0.054 37.773 38.000 -0.288 0.000 1.041 124 I HN 0.156 nan 8.210 nan 0.000 0.403 125 G N 2.285 110.942 108.800 -0.240 0.000 2.147 125 G HA2 -0.239 3.527 3.960 -0.322 0.000 0.244 125 G HA3 -0.239 3.527 3.960 -0.322 0.000 0.244 125 G C -0.074 174.627 174.900 -0.332 0.000 1.005 125 G CA 0.220 44.971 45.100 -0.583 0.000 0.713 125 G HN 0.519 nan 8.290 nan 0.000 0.515 126 I N 0.604 121.248 120.570 0.125 0.000 2.441 126 I HA 0.549 4.526 4.170 -0.322 0.000 0.295 126 I C 0.361 176.834 176.117 0.593 0.000 0.994 126 I CA -0.666 60.826 61.300 0.319 0.000 1.144 126 I CB 2.198 40.316 38.000 0.195 0.000 1.314 126 I HN 0.106 nan 8.210 nan 0.000 0.445 127 T N 3.451 118.313 114.554 0.513 0.000 2.823 127 T HA 0.225 4.382 4.350 -0.322 0.000 0.279 127 T C 0.782 175.660 174.700 0.295 0.000 0.998 127 T CA -0.326 61.997 62.100 0.372 0.000 0.994 127 T CB 0.949 69.893 68.868 0.128 0.000 0.960 127 T HN 0.635 nan 8.240 nan 0.000 0.448 128 H N 4.592 123.766 119.070 0.174 0.000 2.333 128 H HA 0.086 4.449 4.556 -0.323 0.000 0.302 128 H C 1.221 176.551 175.328 0.003 0.000 1.075 128 H CA 1.906 57.973 56.048 0.031 0.000 1.348 128 H CB 0.196 29.908 29.762 -0.083 0.000 1.393 128 H HN 0.829 nan 8.280 nan 0.000 0.509 129 R N -0.527 120.090 120.500 0.195 0.000 3.922 129 R HA -0.176 3.970 4.340 -0.322 0.000 0.447 129 R C -0.529 175.853 176.300 0.136 0.000 1.035 129 R CA 1.171 57.347 56.100 0.126 0.000 1.289 129 R CB -1.617 28.717 30.300 0.058 0.000 1.906 129 R HN 0.345 nan 8.270 nan 0.000 0.540 130 D N 0.283 120.870 120.400 0.311 0.000 3.216 130 D HA 0.269 4.716 4.640 -0.322 0.000 0.348 130 D C -0.376 175.987 176.300 0.106 0.000 1.407 130 D CA -0.256 53.851 54.000 0.179 0.000 0.744 130 D CB 0.275 41.117 40.800 0.070 0.000 1.264 130 D HN 0.154 nan 8.370 nan 0.000 0.543 131 I N 2.200 122.754 120.570 -0.026 0.000 2.533 131 I HA 0.135 4.111 4.170 -0.322 0.000 0.284 131 I C 0.479 176.388 176.117 -0.347 0.000 1.109 131 I CA 0.546 61.677 61.300 -0.282 0.000 1.412 131 I CB 0.277 38.157 38.000 -0.201 0.000 1.396 131 I HN 0.076 nan 8.210 nan 0.000 0.543 132 K N 5.123 125.267 120.400 -0.428 0.000 2.625 132 K HA 0.395 4.522 4.320 -0.322 0.000 0.284 132 K C -2.901 173.513 176.600 -0.309 0.000 0.984 132 K CA -1.454 54.436 56.287 -0.661 0.000 0.865 132 K CB 1.149 32.986 32.500 -1.106 0.000 1.468 132 K HN -0.076 nan 8.250 nan 0.000 0.407 133 P HA -0.210 nan 4.420 nan 0.000 0.217 133 P C 0.292 177.602 177.300 0.016 0.000 1.148 133 P CA 1.533 64.624 63.100 -0.015 0.000 0.834 133 P CB 0.145 31.910 31.700 0.109 0.000 0.783 134 E N -1.214 118.980 120.200 -0.009 0.000 2.204 134 E HA -0.103 4.053 4.350 -0.322 0.000 0.194 134 E C 1.159 177.701 176.600 -0.095 0.000 0.989 134 E CA 0.823 57.173 56.400 -0.084 0.000 0.824 134 E CB -0.607 28.984 29.700 -0.182 0.000 0.756 134 E HN 0.266 nan 8.360 nan 0.000 0.477 135 N N -0.037 118.590 118.700 -0.121 0.000 2.235 135 N HA 0.117 4.664 4.740 -0.322 0.000 0.209 135 N C -0.701 174.730 175.510 -0.133 0.000 1.122 135 N CA 0.182 53.163 53.050 -0.116 0.000 0.845 135 N CB 0.606 39.019 38.487 -0.122 0.000 1.004 135 N HN 0.118 nan 8.380 nan 0.000 0.499 136 L N 1.554 122.703 121.223 -0.123 0.000 2.316 136 L HA 0.464 4.611 4.340 -0.322 0.000 0.280 136 L C -0.233 176.576 176.870 -0.101 0.000 1.006 136 L CA -0.414 54.353 54.840 -0.121 0.000 0.836 136 L CB 1.387 43.359 42.059 -0.145 0.000 1.221 136 L HN -0.234 nan 8.230 nan 0.000 0.418 137 L N 3.871 125.053 121.223 -0.069 0.000 2.387 137 L HA 0.634 4.780 4.340 -0.322 0.000 0.266 137 L C -0.442 176.391 176.870 -0.062 0.000 1.059 137 L CA -0.812 53.990 54.840 -0.062 0.000 0.801 137 L CB 1.600 43.636 42.059 -0.038 0.000 1.223 137 L HN 0.428 nan 8.230 nan 0.000 0.456 138 L N 0.657 121.842 121.223 -0.063 0.000 2.365 138 L HA 0.405 4.551 4.340 -0.322 0.000 0.273 138 L C -0.694 176.151 176.870 -0.042 0.000 1.000 138 L CA -0.906 53.917 54.840 -0.028 0.000 0.819 138 L CB 1.942 43.990 42.059 -0.017 0.000 1.284 138 L HN 0.630 nan 8.230 nan 0.000 0.418 139 D N 1.200 121.592 120.400 -0.012 0.000 2.511 139 D HA 0.028 4.474 4.640 -0.322 0.000 0.276 139 D C 0.947 177.236 176.300 -0.017 0.000 1.220 139 D CA -0.447 53.531 54.000 -0.037 0.000 1.077 139 D CB 0.414 41.211 40.800 -0.005 0.000 1.126 139 D HN 0.595 nan 8.370 nan 0.000 0.583 140 E N 0.059 120.252 120.200 -0.012 0.000 2.267 140 E HA -0.246 3.911 4.350 -0.322 0.000 0.197 140 E C 0.993 177.609 176.600 0.025 0.000 0.998 140 E CA 0.983 57.389 56.400 0.010 0.000 0.830 140 E CB -0.341 29.374 29.700 0.025 0.000 0.751 140 E HN 0.485 nan 8.360 nan 0.000 0.491 141 R N 0.685 121.202 120.500 0.030 0.000 2.552 141 R HA 0.067 4.213 4.340 -0.322 0.000 0.314 141 R C -0.423 175.910 176.300 0.054 0.000 1.041 141 R CA 0.127 56.247 56.100 0.034 0.000 1.076 141 R CB 0.257 30.572 30.300 0.026 0.000 1.290 141 R HN -0.022 nan 8.270 nan 0.000 0.563 142 D N 0.453 120.901 120.400 0.079 0.000 2.911 142 D HA -0.193 4.253 4.640 -0.322 0.000 0.227 142 D C -0.908 175.519 176.300 0.212 0.000 1.164 142 D CA 1.092 55.189 54.000 0.161 0.000 0.782 142 D CB -1.305 39.603 40.800 0.179 0.000 1.094 142 D HN 0.434 nan 8.370 nan 0.000 0.425 143 N N 0.263 119.039 118.700 0.127 0.000 2.514 143 N HA 0.349 4.895 4.740 -0.322 0.000 0.277 143 N C 0.368 175.958 175.510 0.133 0.000 1.126 143 N CA -0.425 52.700 53.050 0.126 0.000 0.978 143 N CB 1.301 39.828 38.487 0.068 0.000 1.106 143 N HN 0.204 nan 8.380 nan 0.000 0.461 144 L N 2.351 123.677 121.223 0.171 0.000 2.349 144 L HA 0.331 4.477 4.340 -0.322 0.000 0.275 144 L C -0.685 176.229 176.870 0.073 0.000 1.115 144 L CA -0.181 54.720 54.840 0.102 0.000 0.820 144 L CB 0.279 42.417 42.059 0.131 0.000 1.135 144 L HN 0.428 nan 8.230 nan 0.000 0.445 145 K N 6.792 127.215 120.400 0.039 0.000 2.507 145 K HA 0.431 4.558 4.320 -0.322 0.000 0.251 145 K C -1.091 175.536 176.600 0.044 0.000 0.943 145 K CA -0.634 55.690 56.287 0.062 0.000 0.794 145 K CB 2.375 34.911 32.500 0.059 0.000 1.188 145 K HN 0.578 nan 8.250 nan 0.000 0.428 146 I N 2.399 123.015 120.570 0.076 0.000 2.496 146 I HA 0.007 3.983 4.170 -0.322 0.000 0.285 146 I C 0.814 176.999 176.117 0.113 0.000 1.080 146 I CA 0.348 61.659 61.300 0.018 0.000 1.404 146 I CB 0.889 38.906 38.000 0.028 0.000 1.403 146 I HN 0.669 nan 8.210 nan 0.000 0.539 147 S N 4.274 119.975 115.700 0.001 0.000 2.667 147 S HA 0.536 4.813 4.470 -0.322 0.000 0.292 147 S C -0.725 173.857 174.600 -0.029 0.000 1.126 147 S CA -0.712 57.539 58.200 0.084 0.000 0.881 147 S CB 2.064 65.313 63.200 0.081 0.000 1.132 147 S HN 0.753 nan 8.310 nan 0.000 0.492 148 D N -0.202 120.219 120.400 0.036 0.000 4.465 148 D HA -0.153 4.294 4.640 -0.322 0.000 0.244 148 D C -1.043 175.060 176.300 -0.327 0.000 1.062 148 D CA 0.355 54.333 54.000 -0.037 0.000 1.227 148 D CB -1.307 39.468 40.800 -0.043 0.000 0.829 148 D HN 0.525 nan 8.370 nan 0.000 0.402 149 F N 1.093 120.994 119.950 -0.083 0.000 2.730 149 F HA 0.380 4.714 4.527 -0.321 0.000 0.295 149 F C 2.161 177.865 175.800 -0.159 0.000 1.143 149 F CA 0.134 58.032 58.000 -0.169 0.000 1.367 149 F CB 0.733 39.677 39.000 -0.092 0.000 0.970 149 F HN 0.380 nan 8.300 nan 0.000 0.514 150 G N -0.116 108.646 108.800 -0.064 0.000 2.471 150 G HA2 -0.105 3.661 3.960 -0.322 0.000 0.219 150 G HA3 -0.105 3.661 3.960 -0.322 0.000 0.219 150 G C 1.359 176.213 174.900 -0.077 0.000 1.125 150 G CA 0.569 45.636 45.100 -0.054 0.000 0.775 150 G HN 0.413 nan 8.290 nan 0.000 0.548 151 L N 0.065 121.202 121.223 -0.144 0.000 2.766 151 L HA 0.399 4.545 4.340 -0.322 0.000 0.242 151 L C 1.503 178.313 176.870 -0.099 0.000 1.136 151 L CA -0.428 54.344 54.840 -0.113 0.000 0.933 151 L CB 0.259 42.246 42.059 -0.120 0.000 1.241 151 L HN 0.171 nan 8.230 nan 0.000 0.522 152 A N 0.188 122.942 122.820 -0.111 0.000 2.425 152 A HA 0.472 4.599 4.320 -0.322 0.000 0.242 152 A C 0.187 177.806 177.584 0.058 0.000 1.077 152 A CA 0.533 52.571 52.037 0.002 0.000 0.781 152 A CB 0.663 19.764 19.000 0.169 0.000 1.020 152 A HN 0.119 nan 8.150 nan 0.000 0.494 153 T N -0.344 114.273 114.554 0.106 0.000 2.802 153 T HA 0.447 4.603 4.350 -0.322 0.000 0.311 153 T C -1.198 173.585 174.700 0.139 0.000 1.405 153 T CA -0.414 61.739 62.100 0.088 0.000 1.016 153 T CB 1.037 69.942 68.868 0.063 0.000 1.352 153 T HN 0.717 nan 8.240 nan 0.000 0.498 154 V N 4.664 124.626 119.914 0.080 0.000 2.488 154 V HA 0.336 4.263 4.120 -0.322 0.000 0.277 154 V C 0.716 176.875 176.094 0.107 0.000 1.046 154 V CA 0.005 62.342 62.300 0.062 0.000 0.986 154 V CB 0.364 32.179 31.823 -0.012 0.000 0.989 154 V HN 0.846 nan 8.190 nan 0.000 0.475 155 F N 2.819 122.788 119.950 0.031 0.000 2.706 155 F HA 0.533 4.866 4.527 -0.323 0.000 0.308 155 F C 0.632 176.450 175.800 0.030 0.000 1.095 155 F CA -0.458 57.552 58.000 0.016 0.000 1.244 155 F CB 0.280 39.284 39.000 0.006 0.000 1.063 155 F HN 0.334 nan 8.300 nan 0.000 0.582 156 R N 0.717 120.882 120.500 -0.559 0.000 2.533 156 R HA 0.383 4.530 4.340 -0.322 0.000 0.288 156 R C -2.509 173.709 176.300 -0.135 0.000 1.039 156 R CA -0.604 55.264 56.100 -0.387 0.000 0.909 156 R CB 1.790 31.706 30.300 -0.640 0.000 1.195 156 R HN 0.236 nan 8.270 nan 0.000 0.438 157 Y N 3.296 123.493 120.300 -0.171 0.000 2.470 157 Y HA 0.225 4.580 4.550 -0.324 0.000 0.341 157 Y C -0.223 175.627 175.900 -0.085 0.000 1.021 157 Y CA -0.579 57.449 58.100 -0.120 0.000 1.025 157 Y CB 1.771 40.178 38.460 -0.090 0.000 1.266 157 Y HN 0.935 nan 8.280 nan 0.000 0.448 158 N N 4.023 122.447 118.700 -0.460 0.000 2.721 158 N HA -0.341 4.206 4.740 -0.322 0.000 0.249 158 N C -0.102 175.329 175.510 -0.133 0.000 1.072 158 N CA 0.915 53.797 53.050 -0.279 0.000 0.710 158 N CB -0.752 37.644 38.487 -0.151 0.000 0.993 158 N HN 0.762 nan 8.380 nan 0.000 0.547 159 N N -0.905 117.715 118.700 -0.135 0.000 2.753 159 N HA -0.220 4.327 4.740 -0.322 0.000 0.251 159 N C -0.663 174.822 175.510 -0.041 0.000 1.097 159 N CA 1.333 54.333 53.050 -0.083 0.000 0.786 159 N CB -0.247 38.200 38.487 -0.067 0.000 1.137 159 N HN 0.453 nan 8.380 nan 0.000 0.566 160 R N 1.227 121.711 120.500 -0.025 0.000 2.387 160 R HA 0.397 4.544 4.340 -0.322 0.000 0.314 160 R C -0.747 175.564 176.300 0.019 0.000 0.958 160 R CA -0.611 55.494 56.100 0.008 0.000 0.846 160 R CB 0.935 31.248 30.300 0.022 0.000 1.147 160 R HN 0.310 nan 8.270 nan 0.000 0.447 161 E N 3.048 123.277 120.200 0.048 0.000 2.313 161 E HA 0.134 4.290 4.350 -0.322 0.000 0.276 161 E C -0.738 175.914 176.600 0.086 0.000 1.031 161 E CA -0.443 56.017 56.400 0.099 0.000 0.857 161 E CB 0.778 30.592 29.700 0.189 0.000 1.040 161 E HN 0.376 nan 8.360 nan 0.000 0.408 162 R N 5.467 126.027 120.500 0.099 0.000 2.295 162 R HA 0.293 4.439 4.340 -0.322 0.000 0.324 162 R C -0.594 175.722 176.300 0.027 0.000 0.968 162 R CA -0.612 55.514 56.100 0.043 0.000 0.837 162 R CB 0.631 30.947 30.300 0.027 0.000 1.133 162 R HN 0.557 nan 8.270 nan 0.000 0.450 163 L N 4.681 125.862 121.223 -0.070 0.000 2.439 163 L HA 0.196 4.343 4.340 -0.322 0.000 0.269 163 L C 0.044 176.772 176.870 -0.238 0.000 1.179 163 L CA -0.564 54.165 54.840 -0.184 0.000 0.828 163 L CB 0.511 42.411 42.059 -0.265 0.000 1.106 163 L HN 0.400 nan 8.230 nan 0.000 0.467 164 L N 2.214 123.203 121.223 -0.391 0.000 2.375 164 L HA 0.317 4.464 4.340 -0.322 0.000 0.268 164 L C 0.355 176.661 176.870 -0.940 0.000 1.058 164 L CA -0.102 54.443 54.840 -0.492 0.000 0.803 164 L CB 1.247 43.124 42.059 -0.303 0.000 1.212 164 L HN 0.804 nan 8.230 nan 0.000 0.451 165 N N -1.160 117.187 118.700 -0.587 0.000 2.028 165 N HA 0.009 4.556 4.740 -0.322 0.000 0.230 165 N C 0.064 175.522 175.510 -0.087 0.000 1.354 165 N CA -0.357 52.425 53.050 -0.447 0.000 0.855 165 N CB 0.364 38.701 38.487 -0.250 0.000 1.111 165 N HN 0.444 nan 8.380 nan 0.000 0.480 166 K N 1.133 121.518 120.400 -0.026 0.000 2.350 166 K HA 0.132 4.259 4.320 -0.322 0.000 0.279 166 K C -0.317 176.387 176.600 0.172 0.000 1.027 166 K CA -0.298 56.026 56.287 0.061 0.000 0.969 166 K CB 0.420 32.938 32.500 0.030 0.000 0.954 166 K HN 0.036 nan 8.250 nan 0.000 0.474 167 M N 4.791 124.461 119.600 0.116 0.000 2.193 167 M HA 0.135 4.422 4.480 -0.322 0.000 0.342 167 M C -0.683 175.653 176.300 0.059 0.000 1.413 167 M CA -0.165 55.190 55.300 0.093 0.000 1.191 167 M CB -0.386 32.242 32.600 0.047 0.000 1.633 167 M HN 0.571 nan 8.290 nan 0.000 0.458 168 C N 1.387 120.724 119.300 0.061 0.000 2.889 168 C HA 0.979 5.246 4.460 -0.322 0.000 0.307 168 C C 0.772 175.780 174.990 0.030 0.000 1.251 168 C CA 0.028 59.069 59.018 0.040 0.000 1.593 168 C CB 1.588 29.357 27.740 0.048 0.000 2.104 168 C HN 1.080 nan 8.230 nan 0.000 0.476 169 G N 1.283 110.100 108.800 0.030 0.000 2.337 169 G HA2 0.214 3.980 3.960 -0.322 0.000 0.197 169 G HA3 0.214 3.980 3.960 -0.322 0.000 0.197 169 G C -0.951 173.986 174.900 0.061 0.000 1.238 169 G CA -0.109 45.020 45.100 0.048 0.000 1.119 169 G HN 0.860 nan 8.290 nan 0.000 0.514 170 T N 1.449 116.072 114.554 0.115 0.000 2.949 170 T HA 0.518 4.675 4.350 -0.322 0.000 0.300 170 T C 1.726 176.548 174.700 0.202 0.000 0.988 170 T CA -0.152 62.044 62.100 0.162 0.000 0.993 170 T CB 1.508 70.507 68.868 0.219 0.000 0.984 170 T HN 0.671 nan 8.240 nan 0.000 0.442 171 L N 3.091 124.384 121.223 0.117 0.000 2.058 171 L HA -0.200 3.947 4.340 -0.322 0.000 0.226 171 L C -0.638 176.297 176.870 0.108 0.000 1.089 171 L CA 2.115 57.005 54.840 0.082 0.000 0.799 171 L CB -1.280 40.809 42.059 0.048 0.000 0.900 171 L HN 0.472 nan 8.230 nan 0.000 0.442 172 P HA -0.172 nan 4.420 nan 0.000 0.219 172 P C 0.756 177.967 177.300 -0.148 0.000 1.146 172 P CA 1.503 64.550 63.100 -0.088 0.000 0.808 172 P CB -0.023 31.479 31.700 -0.331 0.000 0.779 173 Y N -2.536 117.868 120.300 0.173 0.000 2.449 173 Y HA 0.179 4.536 4.550 -0.321 0.000 0.254 173 Y C 1.220 177.306 175.900 0.310 0.000 1.140 173 Y CA -0.334 57.903 58.100 0.229 0.000 1.272 173 Y CB -0.160 38.380 38.460 0.133 0.000 1.114 173 Y HN -0.259 nan 8.280 nan 0.000 0.525 174 V N 1.394 121.475 119.914 0.279 0.000 2.686 174 V HA 0.553 4.480 4.120 -0.322 0.000 0.295 174 V C 0.380 176.297 176.094 -0.295 0.000 1.055 174 V CA -0.871 61.455 62.300 0.042 0.000 1.050 174 V CB 0.663 32.456 31.823 -0.050 0.000 0.984 174 V HN 0.235 nan 8.190 nan 0.000 0.482 175 A N 8.366 130.822 122.820 -0.607 0.000 2.407 175 A HA 0.505 4.632 4.320 -0.322 0.000 0.248 175 A C -1.067 175.934 177.584 -0.972 0.000 1.082 175 A CA -0.860 50.382 52.037 -1.325 0.000 0.785 175 A CB 0.165 18.701 19.000 -0.772 0.000 1.020 175 A HN 0.787 nan 8.150 nan 0.000 0.489 176 P HA -0.226 nan 4.420 nan 0.000 0.218 176 P C 0.968 177.996 177.300 -0.453 0.000 1.148 176 P CA 1.598 64.286 63.100 -0.687 0.000 0.822 176 P CB 0.089 31.418 31.700 -0.618 0.000 0.784 177 E N 0.659 120.600 120.200 -0.431 0.000 2.204 177 E HA -0.151 4.005 4.350 -0.322 0.000 0.194 177 E C 2.173 178.533 176.600 -0.399 0.000 0.989 177 E CA 0.588 56.809 56.400 -0.298 0.000 0.824 177 E CB -1.341 28.244 29.700 -0.191 0.000 0.756 177 E HN 0.299 nan 8.360 nan 0.000 0.477 178 L N 0.381 121.215 121.223 -0.648 0.000 2.275 178 L HA -0.027 4.120 4.340 -0.322 0.000 0.215 178 L C 2.195 178.877 176.870 -0.312 0.000 1.119 178 L CA 0.744 55.120 54.840 -0.773 0.000 0.790 178 L CB 0.029 41.625 42.059 -0.771 0.000 0.919 178 L HN 0.080 nan 8.230 nan 0.000 0.443 179 L N -1.282 119.779 121.223 -0.271 0.000 2.554 179 L HA 0.047 4.194 4.340 -0.322 0.000 0.225 179 L C 1.853 178.654 176.870 -0.116 0.000 1.104 179 L CA 0.308 55.046 54.840 -0.169 0.000 0.866 179 L CB -0.027 41.915 42.059 -0.196 0.000 1.047 179 L HN 0.147 nan 8.230 nan 0.000 0.468 180 K N -0.463 119.866 120.400 -0.118 0.000 2.399 180 K HA 0.222 4.349 4.320 -0.322 0.000 0.196 180 K C 0.218 176.807 176.600 -0.017 0.000 1.103 180 K CA -0.025 56.222 56.287 -0.066 0.000 0.986 180 K CB 0.708 33.161 32.500 -0.078 0.000 0.952 180 K HN 0.089 nan 8.250 nan 0.000 0.541 181 R N 0.495 121.007 120.500 0.019 0.000 2.854 181 R HA 0.353 4.500 4.340 -0.322 0.000 0.271 181 R C 0.346 176.731 176.300 0.141 0.000 0.996 181 R CA -0.696 55.450 56.100 0.078 0.000 0.961 181 R CB 1.485 31.848 30.300 0.105 0.000 1.182 181 R HN -0.058 nan 8.270 nan 0.000 0.479 182 R N 0.684 121.230 120.500 0.076 0.000 2.073 182 R HA -0.020 4.127 4.340 -0.322 0.000 0.229 182 R C -0.107 176.177 176.300 -0.026 0.000 1.120 182 R CA 1.407 57.531 56.100 0.038 0.000 0.967 182 R CB 0.472 30.766 30.300 -0.009 0.000 0.862 182 R HN 0.596 nan 8.270 nan 0.000 0.436 183 E N -0.959 119.202 120.200 -0.064 0.000 2.299 183 E HA 0.363 4.520 4.350 -0.322 0.000 0.265 183 E C -1.431 175.063 176.600 -0.177 0.000 0.911 183 E CA -0.850 55.366 56.400 -0.307 0.000 0.789 183 E CB 1.990 31.542 29.700 -0.248 0.000 1.246 183 E HN 0.064 nan 8.360 nan 0.000 0.427 184 F N -2.128 117.751 119.950 -0.118 0.000 2.703 184 F HA 0.352 4.685 4.527 -0.323 0.000 0.308 184 F C -0.629 175.087 175.800 -0.139 0.000 1.126 184 F CA -1.227 56.701 58.000 -0.120 0.000 0.959 184 F CB 0.557 39.518 39.000 -0.065 0.000 1.297 184 F HN 0.304 nan 8.300 nan 0.000 0.441 185 H N 1.362 120.530 119.070 0.163 0.000 2.815 185 H HA 0.398 4.760 4.556 -0.323 0.000 0.350 185 H C 0.762 176.125 175.328 0.059 0.000 1.080 185 H CA 0.775 56.859 56.048 0.060 0.000 1.433 185 H CB 1.878 31.658 29.762 0.030 0.000 1.432 185 H HN 0.955 nan 8.280 nan 0.000 0.592 186 A N 3.770 126.590 122.820 0.001 0.000 1.872 186 A HA -0.130 3.997 4.320 -0.322 0.000 0.214 186 A C 2.136 179.528 177.584 -0.321 0.000 1.187 186 A CA 1.225 53.152 52.037 -0.184 0.000 0.614 186 A CB -0.229 18.486 19.000 -0.475 0.000 0.826 186 A HN 0.814 nan 8.150 nan 0.000 0.442 187 E N -0.282 119.590 120.200 -0.546 0.000 2.058 187 E HA -0.166 3.990 4.350 -0.322 0.000 0.194 187 E C -0.633 175.934 176.600 -0.056 0.000 0.997 187 E CA 1.568 57.678 56.400 -0.484 0.000 0.801 187 E CB -1.005 28.401 29.700 -0.489 0.000 0.746 187 E HN 0.471 nan 8.360 nan 0.000 0.450 188 P HA -0.114 nan 4.420 nan 0.000 0.220 188 P C 1.303 178.697 177.300 0.157 0.000 1.148 188 P CA 0.824 63.990 63.100 0.110 0.000 0.803 188 P CB 0.132 31.897 31.700 0.109 0.000 0.782 189 V N 0.250 120.221 119.914 0.096 0.000 2.307 189 V HA -0.218 3.709 4.120 -0.322 0.000 0.245 189 V C 1.966 178.172 176.094 0.186 0.000 1.045 189 V CA 2.056 64.409 62.300 0.089 0.000 1.024 189 V CB -1.090 30.736 31.823 0.007 0.000 0.651 189 V HN 0.105 nan 8.190 nan 0.000 0.449 190 D N -0.041 120.466 120.400 0.179 0.000 2.144 190 D HA -0.112 4.335 4.640 -0.322 0.000 0.200 190 D C 2.178 178.611 176.300 0.222 0.000 0.978 190 D CA 1.062 55.191 54.000 0.215 0.000 0.833 190 D CB -0.170 40.808 40.800 0.297 0.000 0.961 190 D HN 0.295 nan 8.370 nan 0.000 0.470 191 V N 0.941 121.001 119.914 0.244 0.000 2.343 191 V HA -0.202 3.724 4.120 -0.322 0.000 0.247 191 V C 2.192 178.449 176.094 0.272 0.000 1.051 191 V CA 1.318 63.756 62.300 0.231 0.000 1.036 191 V CB -0.435 31.519 31.823 0.218 0.000 0.654 191 V HN 0.399 nan 8.190 nan 0.000 0.451 192 W N 1.704 123.084 121.300 0.133 0.000 2.333 192 W HA -0.257 4.209 4.660 -0.323 0.000 0.316 192 W C 2.789 179.404 176.519 0.159 0.000 1.215 192 W CA 2.693 60.125 57.345 0.144 0.000 1.278 192 W CB -0.702 28.828 29.460 0.116 0.000 1.154 192 W HN 0.508 nan 8.180 nan 0.000 0.486 193 S N 0.111 116.085 115.700 0.458 0.000 2.399 193 S HA -0.231 4.046 4.470 -0.322 0.000 0.231 193 S C 1.991 176.725 174.600 0.223 0.000 1.022 193 S CA 1.576 59.997 58.200 0.368 0.000 0.983 193 S CB -1.332 62.047 63.200 0.298 0.000 0.803 193 S HN 0.281 nan 8.310 nan 0.000 0.480 194 C N 1.814 121.228 119.300 0.189 0.000 2.435 194 C HA 0.163 4.430 4.460 -0.322 0.000 0.279 194 C C 3.026 178.175 174.990 0.265 0.000 1.321 194 C CA 0.329 59.477 59.018 0.217 0.000 1.752 194 C CB -1.853 26.007 27.740 0.200 0.000 1.959 194 C HN 0.784 nan 8.230 nan 0.000 0.500 195 G N 0.604 109.475 108.800 0.118 0.000 2.408 195 G HA2 -0.106 3.661 3.960 -0.322 0.000 0.217 195 G HA3 -0.106 3.661 3.960 -0.322 0.000 0.217 195 G C 1.393 176.195 174.900 -0.163 0.000 1.150 195 G CA 0.584 45.651 45.100 -0.055 0.000 0.776 195 G HN 0.387 nan 8.290 nan 0.000 0.542 196 I N 0.958 121.434 120.570 -0.157 0.000 2.315 196 I HA -0.072 3.905 4.170 -0.322 0.000 0.248 196 I C 2.881 178.973 176.117 -0.043 0.000 1.117 196 I CA 0.621 61.812 61.300 -0.182 0.000 1.404 196 I CB -0.970 36.968 38.000 -0.103 0.000 1.071 196 I HN 0.022 nan 8.210 nan 0.000 0.419 197 V N 0.849 120.835 119.914 0.119 0.000 2.407 197 V HA -0.240 3.687 4.120 -0.322 0.000 0.248 197 V C 2.552 178.671 176.094 0.043 0.000 1.055 197 V CA 1.278 63.657 62.300 0.131 0.000 1.049 197 V CB -0.375 31.531 31.823 0.138 0.000 0.662 197 V HN 0.364 nan 8.190 nan 0.000 0.455 198 L N -0.341 120.894 121.223 0.019 0.000 2.046 198 L HA -0.187 3.960 4.340 -0.322 0.000 0.208 198 L C 2.577 179.329 176.870 -0.196 0.000 1.077 198 L CA 2.158 56.933 54.840 -0.108 0.000 0.747 198 L CB -0.541 41.314 42.059 -0.341 0.000 0.896 198 L HN 0.400 nan 8.230 nan 0.000 0.432 199 T N 0.019 114.434 114.554 -0.232 0.000 2.684 199 T HA -0.199 3.958 4.350 -0.322 0.000 0.267 199 T C 1.877 176.397 174.700 -0.302 0.000 1.036 199 T CA 1.399 63.314 62.100 -0.309 0.000 1.148 199 T CB -0.306 68.317 68.868 -0.409 0.000 0.863 199 T HN 0.533 nan 8.240 nan 0.000 0.436 200 A N 1.440 124.116 122.820 -0.240 0.000 1.902 200 A HA -0.047 4.079 4.320 -0.322 0.000 0.217 200 A C 2.356 179.841 177.584 -0.164 0.000 1.181 200 A CA 1.528 53.441 52.037 -0.207 0.000 0.623 200 A CB -0.677 18.250 19.000 -0.121 0.000 0.818 200 A HN 0.464 nan 8.150 nan 0.000 0.443 201 M N -0.824 118.711 119.600 -0.108 0.000 2.213 201 M HA -0.048 4.238 4.480 -0.322 0.000 0.263 201 M C 1.724 177.974 176.300 -0.083 0.000 1.062 201 M CA 1.214 56.478 55.300 -0.060 0.000 1.105 201 M CB -0.358 32.260 32.600 0.031 0.000 1.385 201 M HN 0.349 nan 8.290 nan 0.000 0.417 202 L N -1.287 119.852 121.223 -0.140 0.000 2.477 202 L HA 0.115 4.262 4.340 -0.322 0.000 0.220 202 L C 2.045 178.808 176.870 -0.178 0.000 1.106 202 L CA 0.190 54.937 54.840 -0.156 0.000 0.851 202 L CB -0.213 41.714 42.059 -0.220 0.000 0.994 202 L HN 0.207 nan 8.230 nan 0.000 0.462 203 A N -1.145 121.544 122.820 -0.220 0.000 2.427 203 A HA 0.450 4.576 4.320 -0.322 0.000 0.225 203 A C 1.553 179.003 177.584 -0.224 0.000 1.257 203 A CA 0.553 52.444 52.037 -0.244 0.000 0.985 203 A CB 0.375 19.162 19.000 -0.355 0.000 1.136 203 A HN 0.318 nan 8.150 nan 0.000 0.538 204 G N 0.534 109.208 108.800 -0.211 0.000 2.179 204 G HA2 -0.229 3.538 3.960 -0.322 0.000 0.257 204 G HA3 -0.229 3.538 3.960 -0.322 0.000 0.257 204 G C -0.154 174.613 174.900 -0.221 0.000 1.010 204 G CA 0.981 45.961 45.100 -0.200 0.000 0.736 204 G HN 1.394 nan 8.290 nan 0.000 0.513 205 E N -1.232 118.807 120.200 -0.269 0.000 2.390 205 E HA 0.636 4.792 4.350 -0.322 0.000 0.280 205 E C -0.666 175.710 176.600 -0.374 0.000 0.992 205 E CA -1.373 54.857 56.400 -0.283 0.000 0.790 205 E CB 0.898 30.433 29.700 -0.275 0.000 1.248 205 E HN 0.188 nan 8.360 nan 0.000 0.447 206 L N 2.713 123.718 121.223 -0.363 0.000 2.326 206 L HA 0.330 4.476 4.340 -0.322 0.000 0.278 206 L C -1.213 175.313 176.870 -0.573 0.000 1.092 206 L CA -1.789 52.759 54.840 -0.488 0.000 0.810 206 L CB 0.967 42.768 42.059 -0.429 0.000 1.153 206 L HN 0.634 nan 8.230 nan 0.000 0.439 207 P HA -0.102 nan 4.420 nan 0.000 0.217 207 P C -0.732 176.323 177.300 -0.409 0.000 1.150 207 P CA 1.268 63.833 63.100 -0.892 0.000 0.832 207 P CB 0.147 30.965 31.700 -1.470 0.000 0.787 208 W N -2.417 118.838 121.300 -0.074 0.000 3.146 208 W HA 0.419 4.885 4.660 -0.323 0.000 0.319 208 W C 0.096 176.582 176.519 -0.056 0.000 1.258 208 W CA -0.888 56.448 57.345 -0.015 0.000 1.189 208 W CB -0.437 29.075 29.460 0.088 0.000 1.412 208 W HN -0.429 nan 8.180 nan 0.000 0.567 209 D N 0.589 121.136 120.400 0.245 0.000 2.178 209 D HA -0.098 4.349 4.640 -0.322 0.000 0.202 209 D C 0.349 176.750 176.300 0.168 0.000 0.974 209 D CA 1.615 55.694 54.000 0.131 0.000 0.841 209 D CB 0.354 41.205 40.800 0.085 0.000 0.953 209 D HN 0.553 nan 8.370 nan 0.000 0.478 210 Q N -1.350 118.587 119.800 0.228 0.000 2.594 210 Q HA 0.273 4.420 4.340 -0.322 0.000 0.278 210 Q C -3.103 172.738 176.000 -0.265 0.000 0.961 210 Q CA -1.497 54.352 55.803 0.076 0.000 0.844 210 Q CB 1.931 30.654 28.738 -0.025 0.000 1.475 210 Q HN -0.226 nan 8.270 nan 0.000 0.389 211 P HA 0.035 nan 4.420 nan 0.000 0.237 211 P C -0.815 175.822 177.300 -1.104 0.000 1.788 211 P CA 0.399 62.643 63.100 -1.427 0.000 1.061 211 P CB 0.267 31.275 31.700 -1.153 0.000 1.967 212 S N 1.104 116.426 115.700 -0.630 0.000 2.542 212 S HA 0.277 4.553 4.470 -0.322 0.000 0.293 212 S C 0.989 175.619 174.600 0.050 0.000 1.089 212 S CA -0.634 57.429 58.200 -0.227 0.000 0.961 212 S CB 1.166 64.281 63.200 -0.141 0.000 1.062 212 S HN 0.049 nan 8.310 nan 0.000 0.483 213 D N 2.197 122.657 120.400 0.100 0.000 2.218 213 D HA -0.099 4.347 4.640 -0.322 0.000 0.204 213 D C 1.938 178.279 176.300 0.068 0.000 0.976 213 D CA 1.586 55.655 54.000 0.114 0.000 0.853 213 D CB -0.181 40.654 40.800 0.059 0.000 0.939 213 D HN 0.646 nan 8.370 nan 0.000 0.481 214 S N -0.399 115.323 115.700 0.037 0.000 2.447 214 S HA -0.105 4.172 4.470 -0.322 0.000 0.233 214 S C 1.337 175.965 174.600 0.046 0.000 1.006 214 S CA -0.130 58.088 58.200 0.030 0.000 0.957 214 S CB -0.443 62.763 63.200 0.011 0.000 0.773 214 S HN 0.268 nan 8.310 nan 0.000 0.507 215 C N 2.943 122.280 119.300 0.061 0.000 2.349 215 C HA 0.441 4.708 4.460 -0.322 0.000 0.348 215 C C 1.868 176.941 174.990 0.137 0.000 1.223 215 C CA -0.569 58.505 59.018 0.093 0.000 1.746 215 C CB -0.028 27.761 27.740 0.082 0.000 2.360 215 C HN 0.651 nan 8.230 nan 0.000 0.533 216 Q N 3.279 123.151 119.800 0.121 0.000 2.077 216 Q HA -0.187 3.959 4.340 -0.322 0.000 0.206 216 Q C 1.731 177.839 176.000 0.179 0.000 0.989 216 Q CA 2.447 58.324 55.803 0.123 0.000 0.853 216 Q CB -0.015 28.783 28.738 0.099 0.000 0.907 216 Q HN 0.887 nan 8.270 nan 0.000 0.418 217 E N -1.072 119.272 120.200 0.241 0.000 2.085 217 E HA -0.185 3.971 4.350 -0.322 0.000 0.194 217 E C 1.644 178.551 176.600 0.511 0.000 0.994 217 E CA 1.366 57.984 56.400 0.363 0.000 0.801 217 E CB -0.556 29.386 29.700 0.402 0.000 0.743 217 E HN 0.495 nan 8.360 nan 0.000 0.453 218 Y N 0.721 121.162 120.300 0.235 0.000 2.200 218 Y HA -0.168 4.189 4.550 -0.322 0.000 0.290 218 Y C 2.620 178.559 175.900 0.066 0.000 1.137 218 Y CA 1.494 59.561 58.100 -0.054 0.000 1.163 218 Y CB -0.622 37.558 38.460 -0.467 0.000 0.988 218 Y HN 0.051 nan 8.280 nan 0.000 0.518 219 S N -0.207 115.504 115.700 0.019 0.000 2.370 219 S HA -0.200 4.076 4.470 -0.322 0.000 0.226 219 S C 1.762 176.339 174.600 -0.039 0.000 1.033 219 S CA 1.864 60.026 58.200 -0.064 0.000 1.011 219 S CB -0.517 62.692 63.200 0.015 0.000 0.852 219 S HN 0.572 nan 8.310 nan 0.000 0.457 220 D N 0.518 120.964 120.400 0.077 0.000 2.117 220 D HA -0.108 4.339 4.640 -0.322 0.000 0.197 220 D C 1.524 177.872 176.300 0.080 0.000 0.987 220 D CA 1.019 55.071 54.000 0.087 0.000 0.829 220 D CB -0.560 40.333 40.800 0.155 0.000 0.961 220 D HN 0.660 nan 8.370 nan 0.000 0.460 221 W N 2.017 123.299 121.300 -0.030 0.000 2.355 221 W HA -0.177 4.290 4.660 -0.322 0.000 0.309 221 W C 1.471 177.843 176.519 -0.246 0.000 1.206 221 W CA 0.966 58.226 57.345 -0.141 0.000 1.284 221 W CB -0.003 29.491 29.460 0.057 0.000 1.145 221 W HN -0.047 nan 8.180 nan 0.000 0.502 222 K N 0.370 120.539 120.400 -0.385 0.000 2.280 222 K HA -0.155 3.972 4.320 -0.322 0.000 0.202 222 K C 1.278 177.671 176.600 -0.346 0.000 1.047 222 K CA 1.258 57.264 56.287 -0.468 0.000 0.942 222 K CB -0.265 31.991 32.500 -0.405 0.000 0.739 222 K HN 0.328 nan 8.250 nan 0.000 0.457 223 E N 0.737 120.787 120.200 -0.250 0.000 2.444 223 E HA 0.043 4.200 4.350 -0.322 0.000 0.191 223 E C -0.564 175.924 176.600 -0.187 0.000 1.041 223 E CA -0.114 56.183 56.400 -0.172 0.000 0.883 223 E CB 0.239 29.887 29.700 -0.088 0.000 1.024 223 E HN 0.097 nan 8.360 nan 0.000 0.470 224 K N 0.971 121.184 120.400 -0.312 0.000 3.035 224 K HA -0.210 3.916 4.320 -0.322 0.000 0.262 224 K C -0.599 175.892 176.600 -0.181 0.000 1.024 224 K CA 0.638 56.743 56.287 -0.304 0.000 0.748 224 K CB -1.196 31.154 32.500 -0.251 0.000 1.247 224 K HN 0.145 nan 8.250 nan 0.000 0.482 225 K N 1.180 121.460 120.400 -0.201 0.000 2.502 225 K HA 0.024 4.150 4.320 -0.322 0.000 0.244 225 K C 1.247 177.602 176.600 -0.409 0.000 1.249 225 K CA 0.373 56.407 56.287 -0.421 0.000 1.193 225 K CB 0.020 32.244 32.500 -0.459 0.000 1.674 225 K HN 0.258 nan 8.250 nan 0.000 0.302 226 T N -2.365 112.102 114.554 -0.145 0.000 3.163 226 T HA -0.125 4.032 4.350 -0.322 0.000 0.260 226 T C 1.419 176.204 174.700 0.142 0.000 1.156 226 T CA 0.350 62.515 62.100 0.109 0.000 1.072 226 T CB -0.485 68.475 68.868 0.153 0.000 0.937 226 T HN 0.533 nan 8.240 nan 0.000 0.528 227 Y N 0.460 120.868 120.300 0.179 0.000 2.529 227 Y HA 0.543 4.900 4.550 -0.322 0.000 0.290 227 Y C 0.502 176.477 175.900 0.125 0.000 1.177 227 Y CA -1.539 56.636 58.100 0.124 0.000 1.305 227 Y CB -0.734 37.774 38.460 0.079 0.000 1.047 227 Y HN 0.137 nan 8.280 nan 0.000 0.522 228 L N 1.464 122.648 121.223 -0.065 0.000 2.371 228 L HA 0.115 4.261 4.340 -0.322 0.000 0.272 228 L C 1.558 178.434 176.870 0.011 0.000 1.124 228 L CA -0.285 54.569 54.840 0.025 0.000 0.816 228 L CB 0.454 42.504 42.059 -0.014 0.000 1.129 228 L HN 0.200 nan 8.230 nan 0.000 0.448 229 N N 2.901 121.585 118.700 -0.027 0.000 2.212 229 N HA -0.242 4.305 4.740 -0.322 0.000 0.181 229 N C -0.962 174.392 175.510 -0.261 0.000 0.861 229 N CA 2.538 55.521 53.050 -0.112 0.000 0.898 229 N CB -1.045 37.375 38.487 -0.112 0.000 1.038 229 N HN 0.488 nan 8.380 nan 0.000 0.875 230 P HA -0.141 nan 4.420 nan 0.000 0.210 230 P C 1.162 178.001 177.300 -0.769 0.000 1.185 230 P CA 2.137 64.718 63.100 -0.865 0.000 0.924 230 P CB -0.531 30.256 31.700 -1.520 0.000 0.786 231 W N 1.071 122.298 121.300 -0.123 0.000 2.392 231 W HA -0.094 4.372 4.660 -0.323 0.000 0.279 231 W C 2.262 178.748 176.519 -0.054 0.000 1.225 231 W CA 0.831 58.123 57.345 -0.089 0.000 1.233 231 W CB -1.123 28.345 29.460 0.014 0.000 1.122 231 W HN 0.065 nan 8.180 nan 0.000 0.561 232 K N 1.372 121.822 120.400 0.082 0.000 2.209 232 K HA -0.085 4.042 4.320 -0.322 0.000 0.204 232 K C 1.454 178.061 176.600 0.012 0.000 1.048 232 K CA 1.441 57.771 56.287 0.072 0.000 0.940 232 K CB -0.432 32.109 32.500 0.067 0.000 0.729 232 K HN 0.072 nan 8.250 nan 0.000 0.451 233 K N 0.567 120.935 120.400 -0.053 0.000 2.487 233 K HA 0.174 4.300 4.320 -0.322 0.000 0.192 233 K C 0.019 176.574 176.600 -0.075 0.000 1.027 233 K CA 0.172 56.415 56.287 -0.073 0.000 1.054 233 K CB 0.098 32.526 32.500 -0.121 0.000 0.824 233 K HN 0.202 nan 8.250 nan 0.000 0.510 234 I N 1.415 121.950 120.570 -0.059 0.000 2.359 234 I HA 0.063 4.040 4.170 -0.322 0.000 0.294 234 I C 0.046 176.133 176.117 -0.050 0.000 0.987 234 I CA -0.963 60.288 61.300 -0.080 0.000 1.225 234 I CB 1.321 39.269 38.000 -0.087 0.000 1.366 234 I HN -0.005 nan 8.210 nan 0.000 0.466 235 D N 3.293 123.645 120.400 -0.080 0.000 2.390 235 D HA -0.053 4.393 4.640 -0.322 0.000 0.236 235 D C 1.408 177.681 176.300 -0.045 0.000 1.189 235 D CA 0.360 54.333 54.000 -0.045 0.000 0.887 235 D CB 1.067 41.848 40.800 -0.032 0.000 1.198 235 D HN 0.609 nan 8.370 nan 0.000 0.444 236 S N 2.128 117.831 115.700 0.006 0.000 2.383 236 S HA -0.254 4.022 4.470 -0.322 0.000 0.229 236 S C 1.987 176.599 174.600 0.020 0.000 1.030 236 S CA 1.020 59.237 58.200 0.029 0.000 1.002 236 S CB -0.667 62.560 63.200 0.046 0.000 0.829 236 S HN 0.557 nan 8.310 nan 0.000 0.467 237 A N 3.481 126.314 122.820 0.022 0.000 1.845 237 A HA 0.069 4.196 4.320 -0.322 0.000 0.215 237 A C 0.548 178.083 177.584 -0.082 0.000 1.195 237 A CA 1.448 53.529 52.037 0.074 0.000 0.616 237 A CB -1.692 17.451 19.000 0.238 0.000 0.832 237 A HN 0.624 nan 8.150 nan 0.000 0.443 238 P HA -0.098 nan 4.420 nan 0.000 0.221 238 P C 1.546 178.589 177.300 -0.428 0.000 1.150 238 P CA 0.832 63.367 63.100 -0.941 0.000 0.800 238 P CB -0.097 30.663 31.700 -1.566 0.000 0.787 239 L N 0.379 121.472 121.223 -0.217 0.000 2.093 239 L HA 0.015 4.162 4.340 -0.322 0.000 0.208 239 L C 2.484 179.384 176.870 0.050 0.000 1.085 239 L CA 1.706 56.504 54.840 -0.069 0.000 0.755 239 L CB -1.511 40.566 42.059 0.030 0.000 0.904 239 L HN -0.105 nan 8.230 nan 0.000 0.435 240 A N -0.772 122.105 122.820 0.094 0.000 1.972 240 A HA -0.177 3.949 4.320 -0.322 0.000 0.219 240 A C 2.191 179.857 177.584 0.138 0.000 1.169 240 A CA 1.782 53.920 52.037 0.168 0.000 0.635 240 A CB -0.862 18.205 19.000 0.112 0.000 0.810 240 A HN 0.469 nan 8.150 nan 0.000 0.446 241 L N -0.263 121.003 121.223 0.070 0.000 2.027 241 L HA -0.029 4.118 4.340 -0.322 0.000 0.206 241 L C 2.187 179.081 176.870 0.039 0.000 1.074 241 L CA 1.601 56.491 54.840 0.083 0.000 0.745 241 L CB -0.589 41.526 42.059 0.095 0.000 0.898 241 L HN 0.375 nan 8.230 nan 0.000 0.433 242 L N -1.068 120.123 121.223 -0.054 0.000 2.131 242 L HA -0.254 3.892 4.340 -0.322 0.000 0.210 242 L C 2.420 179.328 176.870 0.064 0.000 1.092 242 L CA 1.356 56.143 54.840 -0.089 0.000 0.759 242 L CB -0.717 41.225 42.059 -0.194 0.000 0.903 242 L HN 0.417 nan 8.230 nan 0.000 0.435 243 H N -0.308 118.845 119.070 0.139 0.000 2.456 243 H HA -0.112 4.250 4.556 -0.322 0.000 0.296 243 H C 2.062 177.439 175.328 0.081 0.000 1.079 243 H CA 1.139 57.252 56.048 0.109 0.000 1.322 243 H CB 0.260 29.991 29.762 -0.052 0.000 1.388 243 H HN 0.229 nan 8.280 nan 0.000 0.538 244 K N -0.334 120.180 120.400 0.190 0.000 2.262 244 K HA 0.060 4.186 4.320 -0.322 0.000 0.200 244 K C 1.612 178.299 176.600 0.145 0.000 1.049 244 K CA 0.556 56.929 56.287 0.144 0.000 0.979 244 K CB 0.533 33.106 32.500 0.122 0.000 0.773 244 K HN 0.270 nan 8.250 nan 0.000 0.474 245 I N 0.932 121.574 120.570 0.119 0.000 2.339 245 I HA -0.119 3.857 4.170 -0.322 0.000 0.245 245 I C 0.980 177.132 176.117 0.059 0.000 1.096 245 I CA 0.716 62.073 61.300 0.094 0.000 1.408 245 I CB 0.140 38.162 38.000 0.036 0.000 1.092 245 I HN -0.003 nan 8.210 nan 0.000 0.423 246 L N 2.498 123.703 121.223 -0.029 0.000 2.727 246 L HA 0.177 4.323 4.340 -0.322 0.000 0.237 246 L C -0.547 176.589 176.870 0.444 0.000 1.370 246 L CA -0.271 54.475 54.840 -0.157 0.000 1.248 246 L CB -0.429 41.423 42.059 -0.344 0.000 1.556 246 L HN -0.034 nan 8.230 nan 0.000 0.420 247 V N 0.496 120.691 119.914 0.469 0.000 2.394 247 V HA 0.057 3.984 4.120 -0.322 0.000 0.282 247 V C 1.303 177.699 176.094 0.503 0.000 1.031 247 V CA -0.318 62.223 62.300 0.401 0.000 0.881 247 V CB 1.958 33.926 31.823 0.242 0.000 0.982 247 V HN 0.527 nan 8.190 nan 0.000 0.451 248 E N 4.263 124.698 120.200 0.391 0.000 2.058 248 E HA -0.216 3.940 4.350 -0.322 0.000 0.194 248 E C 1.170 177.855 176.600 0.140 0.000 0.997 248 E CA 1.125 57.689 56.400 0.272 0.000 0.801 248 E CB 0.054 29.873 29.700 0.198 0.000 0.746 248 E HN 0.791 nan 8.360 nan 0.000 0.450 249 N N 1.007 119.781 118.700 0.125 0.000 2.406 249 N HA 0.008 4.554 4.740 -0.322 0.000 0.265 249 N C -1.753 173.824 175.510 0.111 0.000 1.203 249 N CA -1.145 51.958 53.050 0.089 0.000 0.945 249 N CB 1.007 39.536 38.487 0.070 0.000 1.165 249 N HN 0.045 nan 8.380 nan 0.000 0.485 250 P HA -0.110 nan 4.420 nan 0.000 0.221 250 P C 0.671 178.030 177.300 0.100 0.000 1.145 250 P CA 1.066 64.235 63.100 0.115 0.000 0.795 250 P CB 0.313 32.074 31.700 0.102 0.000 0.775 251 S N -0.240 115.512 115.700 0.086 0.000 2.461 251 S HA 0.095 4.372 4.470 -0.322 0.000 0.228 251 S C 2.034 176.666 174.600 0.052 0.000 1.005 251 S CA 0.961 59.195 58.200 0.057 0.000 0.942 251 S CB -0.397 62.839 63.200 0.060 0.000 0.776 251 S HN 0.231 nan 8.310 nan 0.000 0.514 252 A N 0.968 123.829 122.820 0.069 0.000 2.220 252 A HA 0.262 4.388 4.320 -0.322 0.000 0.211 252 A C 1.052 178.688 177.584 0.087 0.000 1.176 252 A CA -0.237 51.840 52.037 0.066 0.000 0.834 252 A CB -0.063 18.974 19.000 0.061 0.000 0.868 252 A HN 0.335 nan 8.150 nan 0.000 0.488 253 R N 0.496 121.066 120.500 0.117 0.000 2.623 253 R HA 0.238 4.384 4.340 -0.322 0.000 0.271 253 R C -0.031 176.340 176.300 0.118 0.000 1.043 253 R CA -0.186 56.005 56.100 0.151 0.000 1.083 253 R CB 0.174 30.598 30.300 0.207 0.000 0.974 253 R HN 0.441 nan 8.270 nan 0.000 0.436 254 I N 3.386 124.030 120.570 0.123 0.000 2.752 254 I HA -0.039 3.938 4.170 -0.322 0.000 0.287 254 I C 0.379 176.557 176.117 0.101 0.000 1.188 254 I CA 0.434 61.794 61.300 0.101 0.000 1.427 254 I CB 0.823 38.887 38.000 0.108 0.000 1.365 254 I HN 0.829 nan 8.210 nan 0.000 0.585 255 T N 4.192 118.791 114.554 0.075 0.000 2.912 255 T HA 0.378 4.534 4.350 -0.322 0.000 0.280 255 T C 1.347 176.084 174.700 0.062 0.000 0.989 255 T CA -0.713 61.429 62.100 0.071 0.000 0.995 255 T CB 1.441 70.339 68.868 0.049 0.000 1.077 255 T HN 0.541 nan 8.240 nan 0.000 0.531 256 I N 0.882 121.490 120.570 0.063 0.000 2.226 256 I HA -0.046 3.930 4.170 -0.322 0.000 0.245 256 I C -0.716 175.388 176.117 -0.021 0.000 1.100 256 I CA 0.929 62.243 61.300 0.023 0.000 1.374 256 I CB -1.353 36.666 38.000 0.032 0.000 1.057 256 I HN 0.510 nan 8.210 nan 0.000 0.413 257 P HA -0.166 nan 4.420 nan 0.000 0.216 257 P C 0.952 178.237 177.300 -0.026 0.000 1.150 257 P CA 1.509 64.603 63.100 -0.011 0.000 0.843 257 P CB -0.015 31.692 31.700 0.013 0.000 0.787 258 D N -1.449 118.948 120.400 -0.006 0.000 2.234 258 D HA 0.003 4.450 4.640 -0.322 0.000 0.205 258 D C 1.932 178.225 176.300 -0.013 0.000 0.962 258 D CA 0.594 54.596 54.000 0.003 0.000 0.855 258 D CB -0.437 40.381 40.800 0.029 0.000 0.951 258 D HN 0.186 nan 8.370 nan 0.000 0.500 259 I N 0.805 121.353 120.570 -0.036 0.000 2.286 259 I HA -0.223 3.753 4.170 -0.322 0.000 0.248 259 I C 1.995 177.912 176.117 -0.334 0.000 1.115 259 I CA 1.021 62.285 61.300 -0.060 0.000 1.392 259 I CB -0.054 37.945 38.000 -0.001 0.000 1.065 259 I HN -0.099 nan 8.210 nan 0.000 0.418 260 K N 0.805 120.950 120.400 -0.426 0.000 2.362 260 K HA -0.127 4.000 4.320 -0.322 0.000 0.200 260 K C 1.530 178.041 176.600 -0.149 0.000 1.046 260 K CA 0.911 56.874 56.287 -0.540 0.000 0.952 260 K CB 0.021 32.368 32.500 -0.256 0.000 0.753 260 K HN 0.335 nan 8.250 nan 0.000 0.466 261 K N 0.639 121.005 120.400 -0.058 0.000 2.358 261 K HA 0.015 4.142 4.320 -0.322 0.000 0.197 261 K C -0.109 176.542 176.600 0.084 0.000 1.025 261 K CA -0.131 56.175 56.287 0.032 0.000 1.104 261 K CB 0.321 32.837 32.500 0.025 0.000 0.855 261 K HN 0.116 nan 8.250 nan 0.000 0.531 262 D N 1.077 121.544 120.400 0.110 0.000 2.443 262 D HA -0.044 4.402 4.640 -0.322 0.000 0.239 262 D C 1.218 177.656 176.300 0.230 0.000 1.136 262 D CA 0.026 54.136 54.000 0.185 0.000 0.879 262 D CB 0.989 41.938 40.800 0.248 0.000 1.195 262 D HN -0.043 nan 8.370 nan 0.000 0.443 263 R N 2.795 123.417 120.500 0.203 0.000 2.080 263 R HA -0.174 3.972 4.340 -0.322 0.000 0.236 263 R C 1.747 178.184 176.300 0.228 0.000 1.137 263 R CA 1.690 57.901 56.100 0.186 0.000 0.943 263 R CB -0.415 29.979 30.300 0.158 0.000 0.846 263 R HN 0.800 nan 8.270 nan 0.000 0.431 264 W N 0.272 121.646 121.300 0.123 0.000 2.358 264 W HA -0.241 4.225 4.660 -0.323 0.000 0.303 264 W C 1.835 178.448 176.519 0.157 0.000 1.208 264 W CA 1.592 58.999 57.345 0.103 0.000 1.274 264 W CB -0.668 28.829 29.460 0.062 0.000 1.138 264 W HN 0.202 nan 8.180 nan 0.000 0.515 265 Y N 1.478 121.821 120.300 0.071 0.000 2.193 265 Y HA -0.265 4.091 4.550 -0.323 0.000 0.285 265 Y C 1.810 177.698 175.900 -0.020 0.000 1.166 265 Y CA 2.378 60.471 58.100 -0.012 0.000 1.181 265 Y CB -0.513 38.089 38.460 0.237 0.000 0.976 265 Y HN -0.057 nan 8.280 nan 0.000 0.520 266 N N 0.420 119.194 118.700 0.124 0.000 2.235 266 N HA 0.006 4.552 4.740 -0.322 0.000 0.209 266 N C -0.296 175.189 175.510 -0.041 0.000 1.122 266 N CA 0.086 53.163 53.050 0.045 0.000 0.845 266 N CB 0.172 38.725 38.487 0.109 0.000 1.004 266 N HN 0.254 nan 8.380 nan 0.000 0.499 267 K N 2.479 122.805 120.400 -0.123 0.000 2.349 267 K HA 0.211 4.338 4.320 -0.322 0.000 0.288 267 K C -2.609 173.912 176.600 -0.133 0.000 1.058 267 K CA -1.467 54.758 56.287 -0.104 0.000 0.953 267 K CB 0.756 33.201 32.500 -0.092 0.000 0.997 267 K HN -0.191 nan 8.250 nan 0.000 0.477 268 P HA 0.009 nan 4.420 nan 0.000 0.266 268 P C -0.478 176.781 177.300 -0.068 0.000 1.215 268 P CA 0.201 63.261 63.100 -0.067 0.000 0.763 268 P CB 0.621 32.298 31.700 -0.038 0.000 0.806 269 L N 1.323 122.494 121.223 -0.087 0.000 2.567 269 L HA 0.264 4.411 4.340 -0.322 0.000 0.228 269 L C 0.634 177.465 176.870 -0.065 0.000 1.046 269 L CA -0.064 54.734 54.840 -0.069 0.000 1.013 269 L CB -0.129 41.875 42.059 -0.091 0.000 1.944 269 L HN 0.105 nan 8.230 nan 0.000 0.510 270 K N 2.356 122.703 120.400 -0.088 0.000 2.227 270 K HA 0.349 4.476 4.320 -0.322 0.000 0.280 270 K C -0.581 175.980 176.600 -0.066 0.000 1.041 270 K CA -0.109 56.126 56.287 -0.085 0.000 0.905 270 K CB 0.928 33.355 32.500 -0.122 0.000 1.068 270 K HN -0.067 nan 8.250 nan 0.000 0.470 271 K N 1.908 122.275 120.400 -0.055 0.000 2.148 271 K HA 0.421 4.548 4.320 -0.322 0.000 0.239 271 K C 0.579 177.151 176.600 -0.045 0.000 1.018 271 K CA -0.853 55.408 56.287 -0.043 0.000 0.923 271 K CB 0.660 33.140 32.500 -0.033 0.000 1.117 271 K HN 0.769 nan 8.250 nan 0.000 0.477 272 G N -0.267 108.511 108.800 -0.035 0.000 2.744 272 G HA2 0.139 3.906 3.960 -0.322 0.000 0.257 272 G HA3 0.139 3.906 3.960 -0.322 0.000 0.257 272 G C 0.523 175.404 174.900 -0.032 0.000 1.244 272 G CA 0.149 45.229 45.100 -0.032 0.000 0.916 272 G HN 0.610 nan 8.290 nan 0.000 0.564 273 A N -0.872 121.932 122.820 -0.027 0.000 2.251 273 A HA 0.349 4.476 4.320 -0.322 0.000 0.209 273 A C 0.916 178.491 177.584 -0.015 0.000 1.187 273 A CA 0.899 52.922 52.037 -0.023 0.000 0.823 273 A CB -0.540 18.449 19.000 -0.018 0.000 0.846 273 A HN 0.798 nan 8.150 nan 0.000 0.486 274 K N -3.048 117.344 120.400 -0.014 0.000 2.985 274 K HA -0.199 3.928 4.320 -0.322 0.000 0.599 274 K C 0.284 176.880 176.600 -0.006 0.000 2.574 274 K CA 0.922 57.204 56.287 -0.009 0.000 1.987 274 K CB -0.368 32.127 32.500 -0.009 0.000 2.747 274 K HN 0.496 nan 8.250 nan 0.000 0.148 275 R N 0.098 120.596 120.500 -0.004 0.000 2.843 275 R HA 0.016 4.163 4.340 -0.322 0.000 0.045 275 R C -1.366 174.934 176.300 -0.001 0.000 0.808 275 R CA 0.385 56.484 56.100 -0.001 0.000 2.872 275 R CB -0.614 29.685 30.300 -0.001 0.000 1.270 275 R HN 0.685 nan 8.270 nan 0.000 0.510 276 P HA 0.384 nan 4.420 nan 0.000 0.320 276 P C -0.936 176.363 177.300 -0.001 0.000 1.402 276 P CA -0.074 63.026 63.100 -0.001 0.000 0.873 276 P CB 0.334 32.033 31.700 -0.002 0.000 2.179 277 R N -1.398 119.101 120.500 -0.002 0.000 1.449 277 R HA 0.038 4.184 4.340 -0.322 0.000 0.412 277 R C -0.959 175.341 176.300 -0.001 0.000 1.264 277 R CA 0.450 56.549 56.100 -0.002 0.000 0.878 277 R CB -2.155 28.144 30.300 -0.002 0.000 2.861 277 R HN 0.582 nan 8.270 nan 0.000 0.500 278 V N -0.791 119.123 119.914 -0.001 0.000 2.809 278 V HA 0.627 4.553 4.120 -0.322 0.000 0.290 278 V C 0.032 176.125 176.094 -0.001 0.000 1.305 278 V CA -0.386 61.914 62.300 -0.000 0.000 0.939 278 V CB 2.134 33.957 31.823 -0.000 0.000 1.081 278 V HN 0.719 nan 8.190 nan 0.000 0.439 279 T N 2.706 117.259 114.554 -0.000 0.000 2.934 279 T HA 0.714 4.871 4.350 -0.322 0.000 0.283 279 T C 0.426 175.126 174.700 -0.000 0.000 1.005 279 T CA 1.082 63.181 62.100 -0.001 0.000 1.041 279 T CB 1.189 70.056 68.868 -0.001 0.000 1.042 279 T HN 2.159 nan 8.240 nan 0.000 0.505 280 S N 0.000 115.700 115.700 -0.000 0.000 2.498 280 S HA 0.000 4.277 4.470 -0.322 0.000 0.327 280 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 280 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517