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 2ap9_1_D DATA FIRST_RESID 6 DATA SEQUENCE IEALPTHIKA QVLAEALPWL KQLHGKVVVV KYGGNAXTDD TLRRAFAADX DATA SEQUENCE AFLRNCGIHP VVVHGGGPQI TAXLRRLGIE GDFKGGFRVT TPEVLDVARX DATA SEQUENCE VLFGQVGREL VNLINAHGPY AVGITGEDAQ LFTAVRRSVT VDGVATDIGL DATA SEQUENCE VGDVDQVNTA AXLDLVAAGR IPVVSTLAPD ADGVVHNINA DTAAAAVAEA DATA SEQUENCE LGAEKLLXLT DIDGLYTRWP DRDSLVSEID TGTLAQLLPT LELGXVPKVE DATA SEQUENCE ACLRAVIGGV PSAHIIDGRV THCVLVELFT DAGTGTKVVR GE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.120 176.117 0.004 0.000 1.063 6 I CA 0.000 61.304 61.300 0.007 0.000 1.566 6 I CB 0.000 38.004 38.000 0.006 0.000 1.214 7 E N 3.281 123.484 120.200 0.005 0.000 2.474 7 E HA 0.269 4.619 4.350 0.000 0.000 0.194 7 E C 1.761 178.363 176.600 0.004 0.000 1.041 7 E CA 0.762 57.165 56.400 0.004 0.000 0.874 7 E CB 0.439 30.143 29.700 0.006 0.000 0.914 7 E HN 0.721 nan 8.360 nan 0.000 0.498 8 A N 0.808 123.631 122.820 0.006 0.000 2.259 8 A HA -0.068 4.252 4.320 0.000 0.000 0.212 8 A C 0.921 178.510 177.584 0.007 0.000 1.178 8 A CA 0.149 52.191 52.037 0.009 0.000 0.734 8 A CB -0.523 18.483 19.000 0.010 0.000 0.774 8 A HN 0.259 nan 8.150 nan 0.000 0.481 9 L N 2.415 123.637 121.223 -0.002 0.000 2.597 9 L HA 0.149 4.489 4.340 0.000 0.000 0.271 9 L C -1.753 175.109 176.870 -0.013 0.000 1.157 9 L CA -1.347 53.484 54.840 -0.016 0.000 0.928 9 L CB 0.138 42.181 42.059 -0.027 0.000 1.216 9 L HN 0.148 nan 8.230 nan 0.000 0.481 10 P HA -0.072 nan 4.420 nan 0.000 0.265 10 P C 0.680 177.984 177.300 0.006 0.000 1.193 10 P CA 0.041 63.166 63.100 0.042 0.000 0.765 10 P CB 0.695 32.482 31.700 0.145 0.000 0.823 11 T N 1.039 115.623 114.554 0.051 0.000 2.869 11 T HA -0.212 4.138 4.350 0.000 0.000 0.270 11 T C 1.608 176.335 174.700 0.045 0.000 1.082 11 T CA 1.764 63.885 62.100 0.036 0.000 1.123 11 T CB -0.738 68.158 68.868 0.046 0.000 0.856 11 T HN 0.605 nan 8.240 nan 0.000 0.499 12 H N -0.821 118.248 119.070 -0.001 0.000 2.535 12 H HA 0.133 4.689 4.556 0.000 0.000 0.273 12 H C 2.069 177.397 175.328 0.000 0.000 0.983 12 H CA 0.380 56.427 56.048 -0.001 0.000 1.238 12 H CB -0.267 29.495 29.762 -0.001 0.000 1.412 12 H HN 0.358 nan 8.280 nan 0.000 0.562 13 I N 1.611 121.811 120.570 -0.616 0.000 2.500 13 I HA -0.114 4.056 4.170 0.000 0.000 0.252 13 I C 2.120 178.120 176.117 -0.195 0.000 1.142 13 I CA 0.613 61.628 61.300 -0.475 0.000 1.451 13 I CB -0.297 37.476 38.000 -0.379 0.000 1.093 13 I HN 0.195 nan 8.210 nan 0.000 0.430 14 K N 0.983 121.306 120.400 -0.128 0.000 2.025 14 K HA -0.085 4.235 4.320 0.000 0.000 0.207 14 K C 2.224 178.793 176.600 -0.051 0.000 1.049 14 K CA 1.448 57.694 56.287 -0.069 0.000 0.933 14 K CB -0.177 32.297 32.500 -0.045 0.000 0.714 14 K HN 0.211 nan 8.250 nan 0.000 0.438 15 A N 1.843 124.639 122.820 -0.041 0.000 1.917 15 A HA -0.246 4.074 4.320 0.000 0.000 0.219 15 A C 2.173 179.747 177.584 -0.018 0.000 1.182 15 A CA 1.492 53.519 52.037 -0.018 0.000 0.633 15 A CB -0.462 18.543 19.000 0.008 0.000 0.819 15 A HN 0.251 nan 8.150 nan 0.000 0.448 16 Q N -0.391 119.391 119.800 -0.030 0.000 2.084 16 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 16 Q C 2.384 178.379 176.000 -0.008 0.000 0.978 16 Q CA 1.689 57.483 55.803 -0.015 0.000 0.844 16 Q CB -0.686 28.034 28.738 -0.029 0.000 0.898 16 Q HN 0.530 nan 8.270 nan 0.000 0.426 17 V N 1.584 121.485 119.914 -0.022 0.000 2.220 17 V HA -0.286 3.834 4.120 0.000 0.000 0.246 17 V C 2.552 178.649 176.094 0.006 0.000 1.049 17 V CA 1.677 63.974 62.300 -0.005 0.000 1.003 17 V CB -0.864 30.946 31.823 -0.022 0.000 0.634 17 V HN 0.262 nan 8.190 nan 0.000 0.444 18 L N 0.165 121.379 121.223 -0.014 0.000 1.956 18 L HA -0.257 4.083 4.340 0.000 0.000 0.216 18 L C 2.832 179.696 176.870 -0.009 0.000 1.073 18 L CA 1.997 56.825 54.840 -0.022 0.000 0.762 18 L CB -1.120 40.921 42.059 -0.030 0.000 0.889 18 L HN 0.391 nan 8.230 nan 0.000 0.433 19 A N -0.118 122.697 122.820 -0.008 0.000 1.940 19 A HA -0.289 4.031 4.320 0.000 0.000 0.221 19 A C 2.043 179.631 177.584 0.008 0.000 1.190 19 A CA 2.180 54.213 52.037 -0.007 0.000 0.647 19 A CB -0.737 18.259 19.000 -0.006 0.000 0.821 19 A HN 0.550 nan 8.150 nan 0.000 0.457 20 E N -0.770 119.450 120.200 0.032 0.000 2.515 20 E HA 0.060 4.410 4.350 0.000 0.000 0.201 20 E C 1.595 178.279 176.600 0.140 0.000 1.071 20 E CA 0.357 56.796 56.400 0.065 0.000 0.880 20 E CB -0.178 29.574 29.700 0.086 0.000 0.828 20 E HN 0.667 nan 8.360 nan 0.000 0.540 21 A N 0.275 123.178 122.820 0.138 0.000 2.252 21 A HA 0.049 4.369 4.320 0.000 0.000 0.213 21 A C 1.822 179.526 177.584 0.199 0.000 1.188 21 A CA -0.152 52.056 52.037 0.284 0.000 0.863 21 A CB 0.015 19.089 19.000 0.123 0.000 0.893 21 A HN 0.222 nan 8.150 nan 0.000 0.495 22 L N 1.449 122.695 121.223 0.038 0.000 2.012 22 L HA -0.062 4.278 4.340 0.000 0.000 0.210 22 L C -0.535 176.290 176.870 -0.076 0.000 1.073 22 L CA 2.829 57.659 54.840 -0.016 0.000 0.748 22 L CB -1.052 40.975 42.059 -0.054 0.000 0.891 22 L HN 0.229 nan 8.230 nan 0.000 0.431 23 P HA -0.213 nan 4.420 nan 0.000 0.220 23 P C 1.032 178.046 177.300 -0.477 0.000 1.144 23 P CA 1.962 64.778 63.100 -0.474 0.000 0.800 23 P CB -0.330 30.910 31.700 -0.767 0.000 0.772 24 W N -0.619 120.753 121.300 0.121 0.000 2.588 24 W HA 0.204 4.864 4.660 0.000 0.000 0.277 24 W C 2.573 179.209 176.519 0.195 0.000 1.221 24 W CA -0.438 56.992 57.345 0.141 0.000 1.355 24 W CB -0.811 28.753 29.460 0.173 0.000 1.083 24 W HN -0.225 nan 8.180 nan 0.000 0.581 25 L N 0.953 122.425 121.223 0.415 0.000 2.046 25 L HA -0.215 4.125 4.340 0.000 0.000 0.208 25 L C 2.549 179.538 176.870 0.199 0.000 1.077 25 L CA 1.406 56.435 54.840 0.316 0.000 0.747 25 L CB -0.691 41.465 42.059 0.163 0.000 0.896 25 L HN -0.010 nan 8.230 nan 0.000 0.432 26 K N -0.106 120.358 120.400 0.107 0.000 2.147 26 K HA -0.247 4.073 4.320 0.000 0.000 0.205 26 K C 2.169 178.834 176.600 0.109 0.000 1.049 26 K CA 1.379 57.702 56.287 0.060 0.000 0.936 26 K CB 0.035 32.528 32.500 -0.012 0.000 0.722 26 K HN 0.302 nan 8.250 nan 0.000 0.446 27 Q N 0.133 120.020 119.800 0.144 0.000 2.187 27 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 27 Q C 1.791 177.891 176.000 0.166 0.000 0.957 27 Q CA 0.856 56.759 55.803 0.166 0.000 0.857 27 Q CB 0.249 29.141 28.738 0.256 0.000 0.929 27 Q HN 0.346 nan 8.270 nan 0.000 0.453 28 L N -0.572 120.765 121.223 0.190 0.000 2.463 28 L HA 0.104 4.444 4.340 0.000 0.000 0.219 28 L C 0.718 177.647 176.870 0.097 0.000 1.088 28 L CA -0.283 54.638 54.840 0.135 0.000 0.849 28 L CB -0.046 42.093 42.059 0.133 0.000 1.012 28 L HN 0.239 nan 8.230 nan 0.000 0.468 29 H N 0.692 119.787 119.070 0.042 0.000 3.140 29 H HA 0.101 4.657 4.556 0.000 0.000 0.316 29 H C 1.290 176.587 175.328 -0.050 0.000 0.986 29 H CA 0.848 56.885 56.048 -0.019 0.000 1.397 29 H CB 0.506 30.264 29.762 -0.006 0.000 1.377 29 H HN 0.294 nan 8.280 nan 0.000 0.585 30 G N 2.922 111.276 108.800 -0.744 0.000 2.196 30 G HA2 -0.322 3.638 3.960 0.000 0.000 0.268 30 G HA3 -0.322 3.638 3.960 0.000 0.000 0.268 30 G C 0.232 175.035 174.900 -0.161 0.000 0.975 30 G CA 0.834 45.634 45.100 -0.499 0.000 0.648 30 G HN 0.673 nan 8.290 nan 0.000 0.538 31 K N -0.696 119.628 120.400 -0.127 0.000 2.168 31 K HA 0.748 5.068 4.320 0.000 0.000 0.239 31 K C 0.320 176.970 176.600 0.083 0.000 0.999 31 K CA -0.685 55.620 56.287 0.030 0.000 0.900 31 K CB 1.737 34.258 32.500 0.035 0.000 1.111 31 K HN 0.105 nan 8.250 nan 0.000 0.452 32 V N 1.633 121.617 119.914 0.117 0.000 2.481 32 V HA 0.421 4.541 4.120 0.000 0.000 0.286 32 V C -0.687 175.450 176.094 0.071 0.000 1.042 32 V CA -0.784 61.588 62.300 0.120 0.000 0.928 32 V CB 1.497 33.369 31.823 0.083 0.000 0.986 32 V HN 0.351 nan 8.190 nan 0.000 0.462 33 V N 5.335 125.289 119.914 0.067 0.000 2.482 33 V HA 0.370 4.490 4.120 0.000 0.000 0.295 33 V C -0.297 175.829 176.094 0.055 0.000 1.026 33 V CA -0.611 61.719 62.300 0.049 0.000 0.856 33 V CB 1.987 33.828 31.823 0.029 0.000 1.001 33 V HN 0.592 nan 8.190 nan 0.000 0.424 34 V N 5.976 125.921 119.914 0.053 0.000 2.406 34 V HA 0.417 4.537 4.120 0.000 0.000 0.272 34 V C -0.027 176.119 176.094 0.087 0.000 1.043 34 V CA -0.374 61.962 62.300 0.060 0.000 0.915 34 V CB 1.661 33.504 31.823 0.033 0.000 0.988 34 V HN 0.630 nan 8.190 nan 0.000 0.466 35 V N 5.110 125.103 119.914 0.133 0.000 2.417 35 V HA 0.461 4.581 4.120 0.000 0.000 0.291 35 V C 0.227 176.464 176.094 0.238 0.000 1.024 35 V CA -0.997 61.426 62.300 0.207 0.000 0.861 35 V CB 1.808 33.812 31.823 0.301 0.000 0.985 35 V HN 0.665 nan 8.190 nan 0.000 0.436 36 K N 4.281 124.795 120.400 0.189 0.000 2.244 36 K HA 0.208 4.528 4.320 0.000 0.000 0.263 36 K C -0.941 175.739 176.600 0.133 0.000 1.103 36 K CA -0.602 55.770 56.287 0.142 0.000 0.966 36 K CB 0.203 32.746 32.500 0.072 0.000 1.429 36 K HN 0.681 nan 8.250 nan 0.000 0.434 37 Y N 2.042 122.323 120.300 -0.032 0.000 2.496 37 Y HA 0.379 4.929 4.550 0.000 0.000 0.334 37 Y C 0.345 176.135 175.900 -0.182 0.000 1.080 37 Y CA 0.648 58.550 58.100 -0.329 0.000 1.355 37 Y CB 0.424 38.557 38.460 -0.544 0.000 1.193 37 Y HN 0.689 nan 8.280 nan 0.000 0.523 38 G N 2.247 110.704 108.800 -0.573 0.000 2.430 38 G HA2 0.534 4.494 3.960 0.000 0.000 0.300 38 G HA3 0.534 4.494 3.960 0.000 0.000 0.300 38 G C -0.361 174.316 174.900 -0.371 0.000 1.330 38 G CA -0.008 44.798 45.100 -0.489 0.000 0.813 38 G HN 1.476 nan 8.290 nan 0.000 0.487 39 G N -0.024 108.626 108.800 -0.250 0.000 2.598 39 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 39 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 39 G C 0.855 175.649 174.900 -0.176 0.000 1.302 39 G CA 0.787 45.788 45.100 -0.165 0.000 0.903 39 G HN 1.339 nan 8.290 nan 0.000 0.575 40 N N 0.877 119.511 118.700 -0.110 0.000 2.334 40 N HA 0.181 4.921 4.740 0.000 0.000 0.187 40 N C 1.791 177.248 175.510 -0.089 0.000 1.016 40 N CA 1.779 54.779 53.050 -0.084 0.000 0.879 40 N CB -0.324 38.135 38.487 -0.048 0.000 0.965 40 N HN 1.135 nan 8.380 nan 0.000 0.438 44 D N 2.953 123.347 120.400 -0.010 0.000 2.450 44 D HA 0.053 4.693 4.640 0.000 0.000 0.247 44 D C 0.247 176.558 176.300 0.017 0.000 1.162 44 D CA 0.317 54.318 54.000 0.002 0.000 0.879 44 D CB 0.866 41.666 40.800 -0.000 0.000 1.163 44 D HN 0.227 nan 8.370 nan 0.000 0.472 45 D N 2.273 122.682 120.400 0.014 0.000 2.218 45 D HA -0.103 4.537 4.640 0.000 0.000 0.204 45 D C 1.326 177.639 176.300 0.022 0.000 0.976 45 D CA 1.147 55.159 54.000 0.020 0.000 0.853 45 D CB 0.552 41.360 40.800 0.013 0.000 0.939 45 D HN 0.454 nan 8.370 nan 0.000 0.481 46 T N 0.797 115.360 114.554 0.015 0.000 2.866 46 T HA 0.057 4.407 4.350 0.000 0.000 0.250 46 T C 2.319 177.017 174.700 -0.002 0.000 1.033 46 T CA -0.015 62.089 62.100 0.006 0.000 1.145 46 T CB -0.114 68.754 68.868 -0.001 0.000 0.866 46 T HN 0.044 nan 8.240 nan 0.000 0.434 47 L N 0.969 122.195 121.223 0.005 0.000 2.013 47 L HA -0.168 4.172 4.340 0.000 0.000 0.212 47 L C 2.900 179.820 176.870 0.082 0.000 1.073 47 L CA 1.625 56.476 54.840 0.018 0.000 0.753 47 L CB -0.465 41.611 42.059 0.028 0.000 0.890 47 L HN 0.201 nan 8.230 nan 0.000 0.432 48 R N 0.259 120.821 120.500 0.104 0.000 2.075 48 R HA -0.191 4.149 4.340 0.000 0.000 0.232 48 R C 2.466 178.841 176.300 0.125 0.000 1.126 48 R CA 1.475 57.674 56.100 0.164 0.000 0.963 48 R CB -0.201 30.194 30.300 0.157 0.000 0.858 48 R HN 0.182 nan 8.270 nan 0.000 0.435 49 R N -0.146 120.402 120.500 0.079 0.000 2.152 49 R HA -0.075 4.265 4.340 0.000 0.000 0.232 49 R C 1.937 178.283 176.300 0.078 0.000 1.117 49 R CA 1.246 57.391 56.100 0.075 0.000 0.981 49 R CB -0.119 30.213 30.300 0.053 0.000 0.870 49 R HN 0.356 nan 8.270 nan 0.000 0.451 50 A N 0.138 122.969 122.820 0.019 0.000 1.874 50 A HA -0.138 4.182 4.320 0.000 0.000 0.214 50 A C 1.865 179.452 177.584 0.006 0.000 1.189 50 A CA 0.778 52.755 52.037 -0.101 0.000 0.615 50 A CB -0.681 18.099 19.000 -0.368 0.000 0.830 50 A HN 0.442 nan 8.150 nan 0.000 0.443 51 F N 1.259 121.168 119.950 -0.068 0.000 2.120 51 F HA -0.203 4.324 4.527 0.000 0.000 0.300 51 F C 2.500 178.262 175.800 -0.063 0.000 1.095 51 F CA 1.336 59.300 58.000 -0.061 0.000 1.249 51 F CB -0.290 38.651 39.000 -0.099 0.000 0.995 51 F HN 0.248 nan 8.300 nan 0.000 0.480 52 A N -0.086 122.789 122.820 0.091 0.000 1.972 52 A HA -0.046 4.274 4.320 0.000 0.000 0.219 52 A C 2.350 179.936 177.584 0.003 0.000 1.169 52 A CA 1.669 53.745 52.037 0.065 0.000 0.635 52 A CB -1.408 17.683 19.000 0.153 0.000 0.810 52 A HN 0.480 nan 8.150 nan 0.000 0.446 53 A N -0.325 122.507 122.820 0.020 0.000 1.930 53 A HA 0.074 4.394 4.320 0.000 0.000 0.215 53 A C 0.989 178.527 177.584 -0.077 0.000 1.176 53 A CA 0.936 52.915 52.037 -0.097 0.000 0.632 53 A CB -0.363 18.716 19.000 0.131 0.000 0.819 53 A HN 0.449 nan 8.150 nan 0.000 0.445 57 F N 2.077 121.926 119.950 -0.170 0.000 2.031 57 F HA -0.093 4.434 4.527 0.000 0.000 0.295 57 F C 1.959 177.705 175.800 -0.090 0.000 1.133 57 F CA 2.558 60.490 58.000 -0.114 0.000 1.188 57 F CB -0.233 38.722 39.000 -0.075 0.000 0.974 57 F HN 0.187 nan 8.300 nan 0.000 0.473 58 L N 0.090 121.478 121.223 0.276 0.000 2.043 58 L HA -0.273 4.067 4.340 0.000 0.000 0.212 58 L C 2.684 179.522 176.870 -0.053 0.000 1.075 58 L CA 1.453 56.387 54.840 0.158 0.000 0.752 58 L CB -0.954 41.170 42.059 0.108 0.000 0.891 58 L HN 0.171 nan 8.230 nan 0.000 0.432 59 R N 0.787 121.206 120.500 -0.136 0.000 2.120 59 R HA -0.114 4.226 4.340 0.000 0.000 0.234 59 R C 1.287 177.415 176.300 -0.287 0.000 1.123 59 R CA 1.288 57.229 56.100 -0.265 0.000 0.975 59 R CB -0.336 29.672 30.300 -0.487 0.000 0.866 59 R HN 0.473 nan 8.270 nan 0.000 0.446 60 N N -0.488 118.049 118.700 -0.272 0.000 2.313 60 N HA 0.002 4.742 4.740 0.000 0.000 0.207 60 N C 0.386 175.746 175.510 -0.250 0.000 1.141 60 N CA 0.104 53.009 53.050 -0.242 0.000 0.830 60 N CB 0.252 38.607 38.487 -0.219 0.000 1.008 60 N HN 0.170 nan 8.380 nan 0.000 0.481 61 C N -1.106 118.064 119.300 -0.216 0.000 3.392 61 C HA 0.317 4.777 4.460 0.000 0.000 0.301 61 C C 1.574 176.564 174.990 -0.001 0.000 1.354 61 C CA 0.288 59.217 59.018 -0.148 0.000 1.732 61 C CB -0.291 27.375 27.740 -0.122 0.000 2.269 61 C HN 0.593 nan 8.230 nan 0.000 0.673 62 G N 1.292 110.038 108.800 -0.091 0.000 2.131 62 G HA2 -0.151 3.809 3.960 0.000 0.000 0.223 62 G HA3 -0.151 3.809 3.960 0.000 0.000 0.223 62 G C -0.110 174.524 174.900 -0.443 0.000 0.990 62 G CA -0.040 44.946 45.100 -0.189 0.000 0.671 62 G HN 0.360 nan 8.290 nan 0.000 0.521 63 I N 0.695 121.086 120.570 -0.298 0.000 2.797 63 I HA 0.460 4.630 4.170 0.000 0.000 0.310 63 I C 0.114 176.006 176.117 -0.375 0.000 0.990 63 I CA -0.860 60.247 61.300 -0.321 0.000 1.228 63 I CB 0.953 38.915 38.000 -0.062 0.000 1.406 63 I HN 0.031 nan 8.210 nan 0.000 0.534 64 H N 3.525 122.568 119.070 -0.045 0.000 2.725 64 H HA 0.351 4.907 4.556 0.000 0.000 0.283 64 H C -2.396 172.922 175.328 -0.017 0.000 1.110 64 H CA -1.997 54.027 56.048 -0.040 0.000 1.289 64 H CB 0.881 30.620 29.762 -0.038 0.000 1.400 64 H HN 0.262 nan 8.280 nan 0.000 0.493 65 P HA 0.178 nan 4.420 nan 0.000 0.296 65 P C -0.343 177.001 177.300 0.074 0.000 1.306 65 P CA -0.662 62.473 63.100 0.058 0.000 0.818 65 P CB 2.265 33.972 31.700 0.012 0.000 0.969 66 V N 4.669 124.631 119.914 0.078 0.000 2.357 66 V HA 0.129 4.249 4.120 0.000 0.000 0.281 66 V C 0.355 176.517 176.094 0.113 0.000 1.015 66 V CA -0.755 61.596 62.300 0.085 0.000 0.827 66 V CB 1.807 33.664 31.823 0.057 0.000 1.018 66 V HN 0.288 nan 8.190 nan 0.000 0.432 67 V N 5.596 125.604 119.914 0.156 0.000 2.530 67 V HA 0.375 4.495 4.120 0.000 0.000 0.282 67 V C 0.093 176.307 176.094 0.200 0.000 1.048 67 V CA -0.249 62.188 62.300 0.228 0.000 0.997 67 V CB 1.616 33.619 31.823 0.299 0.000 0.987 67 V HN 0.553 nan 8.190 nan 0.000 0.477 68 V N 5.490 125.518 119.914 0.190 0.000 2.443 68 V HA 0.466 4.586 4.120 0.000 0.000 0.293 68 V C -0.338 175.850 176.094 0.157 0.000 1.021 68 V CA -0.604 61.760 62.300 0.107 0.000 0.848 68 V CB 1.322 33.164 31.823 0.031 0.000 0.998 68 V HN 1.166 nan 8.190 nan 0.000 0.424 69 H N 2.603 121.759 119.070 0.142 0.000 2.824 69 H HA 0.993 5.549 4.556 0.000 0.000 0.345 69 H C -0.073 175.298 175.328 0.072 0.000 1.252 69 H CA -0.394 55.724 56.048 0.116 0.000 1.246 69 H CB 2.145 32.032 29.762 0.209 0.000 1.908 69 H HN 0.758 nan 8.280 nan 0.000 0.601 70 G N -2.082 106.886 108.800 0.280 0.000 2.687 70 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 70 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 70 G C -0.385 174.640 174.900 0.209 0.000 1.420 70 G CA -0.577 44.628 45.100 0.176 0.000 0.796 70 G HN 0.924 nan 8.290 nan 0.000 0.485 71 G N -1.525 107.348 108.800 0.122 0.000 2.754 71 G HA2 0.595 4.555 3.960 0.000 0.000 0.210 71 G HA3 0.595 4.555 3.960 0.000 0.000 0.210 71 G C 1.166 176.082 174.900 0.028 0.000 2.092 71 G CA 1.257 46.402 45.100 0.076 0.000 0.766 71 G HN 2.253 nan 8.290 nan 0.000 0.745 72 G N 0.359 109.176 108.800 0.028 0.000 4.315 72 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 72 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 72 G C -0.920 173.988 174.900 0.012 0.000 1.649 72 G CA 0.736 45.846 45.100 0.016 0.000 1.108 72 G HN 0.516 nan 8.290 nan 0.000 0.667 73 P HA 0.013 nan 4.420 nan 0.000 0.218 73 P C 1.861 179.164 177.300 0.004 0.000 1.148 73 P CA 1.998 65.098 63.100 -0.000 0.000 0.822 73 P CB -0.158 31.533 31.700 -0.016 0.000 0.784 74 Q N -1.229 118.573 119.800 0.003 0.000 2.083 74 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 74 Q C 2.080 178.092 176.000 0.020 0.000 0.969 74 Q CA 1.164 56.973 55.803 0.009 0.000 0.838 74 Q CB -0.685 28.059 28.738 0.011 0.000 0.900 74 Q HN 0.176 nan 8.270 nan 0.000 0.436 75 I N 0.415 121.001 120.570 0.026 0.000 2.099 75 I HA -0.262 3.908 4.170 0.000 0.000 0.239 75 I C 2.002 178.134 176.117 0.025 0.000 1.066 75 I CA 1.716 63.033 61.300 0.029 0.000 1.324 75 I CB -1.707 36.311 38.000 0.030 0.000 1.037 75 I HN 0.242 nan 8.210 nan 0.000 0.401 76 T N 1.653 116.223 114.554 0.026 0.000 2.665 76 T HA -0.093 4.257 4.350 0.000 0.000 0.268 76 T C 1.273 175.991 174.700 0.030 0.000 1.035 76 T CA 1.203 63.323 62.100 0.033 0.000 1.151 76 T CB -0.578 68.314 68.868 0.040 0.000 0.862 76 T HN 0.488 nan 8.240 nan 0.000 0.438 80 R N 1.314 121.831 120.500 0.028 0.000 2.075 80 R HA -0.003 4.337 4.340 0.000 0.000 0.232 80 R C 2.242 178.554 176.300 0.020 0.000 1.126 80 R CA 1.839 57.955 56.100 0.027 0.000 0.963 80 R CB -0.023 30.292 30.300 0.025 0.000 0.858 80 R HN 0.219 nan 8.270 nan 0.000 0.435 81 R N -0.438 120.073 120.500 0.017 0.000 2.073 81 R HA -0.105 4.235 4.340 0.000 0.000 0.234 81 R C 2.019 178.327 176.300 0.014 0.000 1.134 81 R CA 1.312 57.420 56.100 0.014 0.000 0.952 81 R CB -0.582 29.726 30.300 0.013 0.000 0.850 81 R HN 0.122 nan 8.270 nan 0.000 0.433 82 L N -0.132 121.100 121.223 0.016 0.000 2.275 82 L HA 0.023 4.363 4.340 0.000 0.000 0.215 82 L C 1.377 178.256 176.870 0.016 0.000 1.119 82 L CA 1.899 56.748 54.840 0.015 0.000 0.790 82 L CB -0.621 41.447 42.059 0.015 0.000 0.919 82 L HN 0.622 nan 8.230 nan 0.000 0.443 83 G N -0.922 107.890 108.800 0.019 0.000 2.136 83 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 83 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 83 G C 0.305 175.220 174.900 0.024 0.000 0.989 83 G CA 0.020 45.133 45.100 0.021 0.000 0.682 83 G HN 0.153 nan 8.290 nan 0.000 0.522 84 I N 1.392 121.977 120.570 0.025 0.000 2.363 84 I HA 0.245 4.415 4.170 0.000 0.000 0.292 84 I C 0.691 176.833 176.117 0.041 0.000 1.075 84 I CA -0.420 60.896 61.300 0.027 0.000 1.333 84 I CB 0.216 38.228 38.000 0.019 0.000 1.415 84 I HN 0.204 nan 8.210 nan 0.000 0.502 85 E N 4.462 124.692 120.200 0.049 0.000 2.223 85 E HA 0.326 4.676 4.350 0.000 0.000 0.282 85 E C 0.683 177.341 176.600 0.096 0.000 1.046 85 E CA -0.371 56.075 56.400 0.078 0.000 0.857 85 E CB 1.168 30.910 29.700 0.070 0.000 1.055 85 E HN 0.764 nan 8.360 nan 0.000 0.409 86 G N 3.134 112.024 108.800 0.150 0.000 2.491 86 G HA2 -0.040 3.920 3.960 0.000 0.000 0.238 86 G HA3 -0.040 3.920 3.960 0.000 0.000 0.238 86 G C -0.311 174.694 174.900 0.174 0.000 1.277 86 G CA -0.393 44.768 45.100 0.102 0.000 0.851 86 G HN 0.525 nan 8.290 nan 0.000 0.573 87 D N 1.816 122.236 120.400 0.033 0.000 2.493 87 D HA 0.227 4.867 4.640 0.000 0.000 0.235 87 D C 0.039 176.379 176.300 0.067 0.000 1.117 87 D CA -0.027 54.029 54.000 0.095 0.000 0.930 87 D CB 0.588 41.412 40.800 0.040 0.000 1.010 87 D HN 0.066 nan 8.370 nan 0.000 0.514 88 F N 1.276 121.254 119.950 0.047 0.000 2.440 88 F HA 0.191 4.718 4.527 0.000 0.000 0.323 88 F C 1.275 177.123 175.800 0.081 0.000 1.192 88 F CA -0.099 57.942 58.000 0.067 0.000 1.252 88 F CB 0.678 39.705 39.000 0.045 0.000 1.214 88 F HN 0.019 nan 8.300 nan 0.000 0.578 89 K N 0.479 121.061 120.400 0.303 0.000 2.713 89 K HA 0.412 4.732 4.320 0.000 0.000 0.304 89 K C -0.217 176.582 176.600 0.331 0.000 1.240 89 K CA 0.255 56.682 56.287 0.234 0.000 1.080 89 K CB 0.491 33.076 32.500 0.142 0.000 1.387 89 K HN 0.898 nan 8.250 nan 0.000 0.527 90 G N 2.037 111.000 108.800 0.272 0.000 2.160 90 G HA2 -0.136 3.824 3.960 0.000 0.000 0.244 90 G HA3 -0.136 3.824 3.960 0.000 0.000 0.244 90 G C 0.741 175.750 174.900 0.182 0.000 1.022 90 G CA 0.410 45.677 45.100 0.280 0.000 0.741 90 G HN 1.629 nan 8.290 nan 0.000 0.508 91 G N -2.047 106.843 108.800 0.150 0.000 2.217 91 G HA2 -0.165 3.795 3.960 0.000 0.000 0.246 91 G HA3 -0.165 3.795 3.960 0.000 0.000 0.246 91 G C 0.292 175.176 174.900 -0.028 0.000 0.990 91 G CA 0.401 45.507 45.100 0.011 0.000 0.627 91 G HN 1.292 nan 8.290 nan 0.000 0.522 92 F N 2.197 122.233 119.950 0.143 0.000 2.411 92 F HA 0.571 5.098 4.527 0.000 0.000 0.355 92 F C 1.024 176.666 175.800 -0.263 0.000 1.117 92 F CA -0.835 57.155 58.000 -0.017 0.000 1.139 92 F CB 1.001 39.987 39.000 -0.022 0.000 1.120 92 F HN 0.091 nan 8.300 nan 0.000 0.493 93 R N 2.810 123.041 120.500 -0.448 0.000 2.543 93 R HA 0.429 4.769 4.340 0.000 0.000 0.277 93 R C -1.150 174.972 176.300 -0.298 0.000 1.074 93 R CA -0.274 55.279 56.100 -0.912 0.000 1.076 93 R CB 0.845 30.647 30.300 -0.830 0.000 0.993 93 R HN 0.529 nan 8.270 nan 0.000 0.459 94 V N 3.483 123.263 119.914 -0.223 0.000 2.481 94 V HA 0.133 4.253 4.120 0.000 0.000 0.286 94 V C 0.188 176.234 176.094 -0.080 0.000 1.042 94 V CA -0.408 61.837 62.300 -0.092 0.000 0.928 94 V CB 1.840 33.633 31.823 -0.050 0.000 0.986 94 V HN 0.820 nan 8.190 nan 0.000 0.462 95 T N 3.764 118.290 114.554 -0.048 0.000 3.185 95 T HA 0.184 4.534 4.350 0.000 0.000 0.287 95 T C 0.577 175.254 174.700 -0.039 0.000 1.051 95 T CA -0.261 61.816 62.100 -0.038 0.000 1.051 95 T CB -0.466 68.392 68.868 -0.017 0.000 1.034 95 T HN 0.943 nan 8.240 nan 0.000 0.685 96 T N 1.685 116.216 114.554 -0.039 0.000 2.868 96 T HA 0.234 4.584 4.350 0.000 0.000 0.292 96 T C -1.638 173.038 174.700 -0.040 0.000 1.028 96 T CA -1.921 60.159 62.100 -0.034 0.000 1.059 96 T CB 0.969 69.823 68.868 -0.024 0.000 0.991 96 T HN 0.002 nan 8.240 nan 0.000 0.531 97 P HA -0.194 nan 4.420 nan 0.000 0.217 97 P C 1.465 178.744 177.300 -0.036 0.000 1.158 97 P CA 1.367 64.438 63.100 -0.049 0.000 0.887 97 P CB 0.063 31.737 31.700 -0.043 0.000 0.792 98 E N -0.580 119.606 120.200 -0.024 0.000 2.160 98 E HA -0.162 4.188 4.350 0.000 0.000 0.195 98 E C 1.647 178.240 176.600 -0.013 0.000 0.991 98 E CA 1.075 57.466 56.400 -0.015 0.000 0.810 98 E CB -0.231 29.464 29.700 -0.008 0.000 0.742 98 E HN 0.013 nan 8.360 nan 0.000 0.466 99 V N 0.765 120.668 119.914 -0.018 0.000 2.407 99 V HA -0.200 3.920 4.120 0.000 0.000 0.245 99 V C 2.343 178.428 176.094 -0.015 0.000 1.041 99 V CA 1.187 63.478 62.300 -0.016 0.000 1.040 99 V CB -0.395 31.413 31.823 -0.025 0.000 0.671 99 V HN 0.295 nan 8.190 nan 0.000 0.455 100 L N 0.357 121.563 121.223 -0.029 0.000 2.043 100 L HA -0.231 4.109 4.340 0.000 0.000 0.212 100 L C 2.140 178.999 176.870 -0.020 0.000 1.075 100 L CA 2.094 56.913 54.840 -0.034 0.000 0.752 100 L CB -0.732 41.283 42.059 -0.073 0.000 0.891 100 L HN 0.307 nan 8.230 nan 0.000 0.432 101 D N -1.007 119.382 120.400 -0.018 0.000 2.123 101 D HA -0.168 4.472 4.640 0.000 0.000 0.196 101 D C 2.257 178.566 176.300 0.014 0.000 0.992 101 D CA 1.735 55.732 54.000 -0.004 0.000 0.833 101 D CB -0.152 40.645 40.800 -0.005 0.000 0.954 101 D HN 0.271 nan 8.370 nan 0.000 0.455 102 V N 1.060 120.982 119.914 0.013 0.000 2.515 102 V HA -0.155 3.965 4.120 0.000 0.000 0.250 102 V C 2.448 178.564 176.094 0.037 0.000 1.058 102 V CA 1.502 63.817 62.300 0.024 0.000 1.064 102 V CB -0.674 31.160 31.823 0.018 0.000 0.675 102 V HN 0.156 nan 8.190 nan 0.000 0.461 103 A N 0.244 123.084 122.820 0.033 0.000 1.873 103 A HA -0.126 4.194 4.320 0.000 0.000 0.215 103 A C 1.802 179.431 177.584 0.074 0.000 1.186 103 A CA 1.001 53.067 52.037 0.048 0.000 0.616 103 A CB -0.345 18.675 19.000 0.034 0.000 0.823 103 A HN 0.520 nan 8.150 nan 0.000 0.442 107 L N -0.312 121.017 121.223 0.177 0.000 2.005 107 L HA -0.005 4.335 4.340 0.000 0.000 0.207 107 L C 2.136 179.245 176.870 0.397 0.000 1.072 107 L CA 2.701 57.716 54.840 0.291 0.000 0.744 107 L CB -0.310 41.888 42.059 0.232 0.000 0.895 107 L HN 0.471 nan 8.230 nan 0.000 0.433 108 F N -0.635 119.401 119.950 0.143 0.000 2.446 108 F HA 0.101 4.628 4.527 0.000 0.000 0.292 108 F C 2.031 177.889 175.800 0.098 0.000 1.096 108 F CA 0.749 58.828 58.000 0.131 0.000 1.438 108 F CB 0.201 39.250 39.000 0.081 0.000 1.107 108 F HN -0.025 nan 8.300 nan 0.000 0.546 109 G N -0.825 108.011 108.800 0.060 0.000 2.986 109 G HA2 0.042 4.002 3.960 0.000 0.000 0.213 109 G HA3 0.042 4.002 3.960 0.000 0.000 0.213 109 G C 0.981 175.856 174.900 -0.041 0.000 1.156 109 G CA 0.171 45.239 45.100 -0.055 0.000 0.763 109 G HN 0.392 nan 8.290 nan 0.000 0.547 110 Q N -0.765 119.034 119.800 -0.002 0.000 2.341 110 Q HA 0.108 4.448 4.340 0.000 0.000 0.173 110 Q C 2.377 178.360 176.000 -0.029 0.000 0.659 110 Q CA 0.224 56.022 55.803 -0.009 0.000 0.776 110 Q CB 0.046 28.792 28.738 0.014 0.000 1.108 110 Q HN 0.045 nan 8.270 nan 0.000 0.538 111 V N 1.310 121.211 119.914 -0.021 0.000 2.380 111 V HA -0.244 3.876 4.120 0.000 0.000 0.251 111 V C 2.209 178.164 176.094 -0.232 0.000 1.063 111 V CA 2.205 64.439 62.300 -0.111 0.000 1.055 111 V CB -1.164 30.585 31.823 -0.122 0.000 0.657 111 V HN 0.665 nan 8.190 nan 0.000 0.455 112 G N -0.330 108.386 108.800 -0.141 0.000 2.394 112 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 112 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 112 G C 1.688 176.549 174.900 -0.065 0.000 1.165 112 G CA 0.228 45.299 45.100 -0.048 0.000 0.784 112 G HN 0.334 nan 8.290 nan 0.000 0.535 113 R N 0.670 121.113 120.500 -0.096 0.000 2.120 113 R HA -0.012 4.328 4.340 0.000 0.000 0.234 113 R C 2.349 178.617 176.300 -0.054 0.000 1.123 113 R CA 0.823 56.869 56.100 -0.090 0.000 0.975 113 R CB -0.478 29.764 30.300 -0.096 0.000 0.866 113 R HN 0.379 nan 8.270 nan 0.000 0.446 114 E N 1.138 121.308 120.200 -0.049 0.000 2.021 114 E HA -0.190 4.160 4.350 0.000 0.000 0.200 114 E C 2.208 178.797 176.600 -0.019 0.000 1.015 114 E CA 0.872 57.257 56.400 -0.026 0.000 0.824 114 E CB -0.592 29.099 29.700 -0.015 0.000 0.762 114 E HN 0.254 nan 8.360 nan 0.000 0.454 115 L N 0.825 122.028 121.223 -0.032 0.000 1.990 115 L HA -0.222 4.118 4.340 0.000 0.000 0.213 115 L C 2.627 179.500 176.870 0.005 0.000 1.072 115 L CA 1.205 56.022 54.840 -0.039 0.000 0.755 115 L CB -0.386 41.631 42.059 -0.070 0.000 0.889 115 L HN 0.018 nan 8.230 nan 0.000 0.432 116 V N 0.221 120.141 119.914 0.011 0.000 2.250 116 V HA -0.380 3.740 4.120 0.000 0.000 0.250 116 V C 2.253 178.354 176.094 0.011 0.000 1.060 116 V CA 2.266 64.581 62.300 0.024 0.000 1.030 116 V CB -0.852 30.974 31.823 0.005 0.000 0.643 116 V HN 0.540 nan 8.190 nan 0.000 0.445 117 N N -0.131 118.564 118.700 -0.009 0.000 2.120 117 N HA -0.103 4.637 4.740 0.000 0.000 0.188 117 N C 1.844 177.347 175.510 -0.011 0.000 1.024 117 N CA 1.465 54.504 53.050 -0.018 0.000 0.852 117 N CB -0.284 38.188 38.487 -0.025 0.000 1.003 117 N HN 0.401 nan 8.380 nan 0.000 0.424 118 L N 1.159 122.387 121.223 0.008 0.000 1.976 118 L HA -0.125 4.215 4.340 0.000 0.000 0.209 118 L C 2.363 179.280 176.870 0.078 0.000 1.071 118 L CA 1.001 55.858 54.840 0.029 0.000 0.746 118 L CB -0.489 41.597 42.059 0.046 0.000 0.890 118 L HN 0.083 nan 8.230 nan 0.000 0.432 119 I N 0.149 120.785 120.570 0.110 0.000 2.194 119 I HA -0.334 3.836 4.170 0.000 0.000 0.246 119 I C 1.500 177.714 176.117 0.162 0.000 1.093 119 I CA 1.301 62.717 61.300 0.193 0.000 1.355 119 I CB -0.508 37.582 38.000 0.150 0.000 1.046 119 I HN 0.363 nan 8.210 nan 0.000 0.413 120 N N 1.005 119.723 118.700 0.031 0.000 2.567 120 N HA 0.014 4.754 4.740 0.000 0.000 0.195 120 N C 1.322 176.752 175.510 -0.133 0.000 1.242 120 N CA 0.676 53.677 53.050 -0.082 0.000 0.884 120 N CB 0.025 38.472 38.487 -0.067 0.000 1.007 120 N HN 0.338 nan 8.380 nan 0.000 0.450 121 A N -0.639 122.097 122.820 -0.140 0.000 2.169 121 A HA -0.013 4.307 4.320 0.000 0.000 0.212 121 A C 1.317 178.675 177.584 -0.377 0.000 1.153 121 A CA 0.637 52.517 52.037 -0.261 0.000 0.756 121 A CB -0.173 18.637 19.000 -0.317 0.000 0.813 121 A HN 0.344 nan 8.150 nan 0.000 0.471 122 H N -1.019 117.986 119.070 -0.108 0.000 2.654 122 H HA 0.347 4.903 4.556 0.000 0.000 0.264 122 H C 1.017 176.134 175.328 -0.351 0.000 0.954 122 H CA 0.914 56.907 56.048 -0.091 0.000 1.199 122 H CB 0.774 30.598 29.762 0.103 0.000 1.446 122 H HN 0.543 nan 8.280 nan 0.000 0.516 123 G N 0.740 109.192 108.800 -0.579 0.000 2.337 123 G HA2 -0.005 3.955 3.960 0.000 0.000 0.298 123 G HA3 -0.005 3.955 3.960 0.000 0.000 0.298 123 G C -2.875 171.502 174.900 -0.870 0.000 1.335 123 G CA -1.089 43.484 45.100 -0.878 0.000 0.875 123 G HN -0.247 nan 8.290 nan 0.000 0.579 124 P HA 0.236 nan 4.420 nan 0.000 0.232 124 P C -0.054 177.280 177.300 0.057 0.000 1.738 124 P CA 0.245 63.257 63.100 -0.148 0.000 0.948 124 P CB -0.779 30.903 31.700 -0.029 0.000 1.943 125 Y N 0.352 120.680 120.300 0.048 0.000 2.269 125 Y HA 0.275 4.825 4.550 0.000 0.000 0.279 125 Y C 1.673 177.604 175.900 0.052 0.000 1.118 125 Y CA -0.814 57.316 58.100 0.050 0.000 1.145 125 Y CB -0.776 37.716 38.460 0.054 0.000 1.081 125 Y HN -0.079 nan 8.280 nan 0.000 0.501 126 A N 1.476 124.433 122.820 0.228 0.000 2.565 126 A HA 0.338 4.658 4.320 0.000 0.000 0.237 126 A C -0.536 177.113 177.584 0.109 0.000 1.053 126 A CA 0.340 52.466 52.037 0.149 0.000 0.755 126 A CB -0.161 18.910 19.000 0.118 0.000 0.980 126 A HN 0.162 nan 8.150 nan 0.000 0.506 127 V N 2.407 122.390 119.914 0.114 0.000 2.697 127 V HA 0.533 4.653 4.120 0.000 0.000 0.300 127 V C 0.559 176.736 176.094 0.139 0.000 1.115 127 V CA -0.041 62.323 62.300 0.106 0.000 0.912 127 V CB 1.963 33.849 31.823 0.105 0.000 1.024 127 V HN 1.352 nan 8.190 nan 0.000 0.431 128 G N 5.693 114.575 108.800 0.137 0.000 2.356 128 G HA2 0.764 4.724 3.960 0.000 0.000 0.298 128 G HA3 0.764 4.724 3.960 0.000 0.000 0.298 128 G C -0.674 174.463 174.900 0.395 0.000 1.145 128 G CA -0.291 44.945 45.100 0.226 0.000 0.850 128 G HN 0.781 nan 8.290 nan 0.000 0.487 129 I N -0.736 120.109 120.570 0.457 0.000 3.093 129 I HA 0.806 4.976 4.170 0.000 0.000 0.308 129 I C -0.398 175.833 176.117 0.191 0.000 1.303 129 I CA -0.954 60.556 61.300 0.349 0.000 0.975 129 I CB 1.510 39.630 38.000 0.200 0.000 1.286 129 I HN 0.645 nan 8.210 nan 0.000 0.459 130 T N -1.380 113.101 114.554 -0.122 0.000 2.831 130 T HA 0.570 4.920 4.350 0.000 0.000 0.287 130 T C 0.950 175.366 174.700 -0.473 0.000 1.070 130 T CA -0.118 61.846 62.100 -0.227 0.000 1.010 130 T CB 1.331 69.905 68.868 -0.490 0.000 1.264 130 T HN 1.018 nan 8.240 nan 0.000 0.532 131 G N -0.239 107.959 108.800 -1.004 0.000 2.462 131 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 131 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 131 G C 1.027 175.529 174.900 -0.663 0.000 1.121 131 G CA 0.797 44.963 45.100 -1.557 0.000 0.758 131 G HN 0.881 nan 8.290 nan 0.000 0.559 132 E N 0.755 120.681 120.200 -0.458 0.000 2.110 132 E HA -0.059 4.291 4.350 0.000 0.000 0.193 132 E C 0.216 176.682 176.600 -0.223 0.000 0.988 132 E CA 0.600 56.824 56.400 -0.294 0.000 0.804 132 E CB -0.035 29.501 29.700 -0.275 0.000 0.745 132 E HN 0.413 nan 8.360 nan 0.000 0.458 133 D N 0.675 120.941 120.400 -0.223 0.000 2.363 133 D HA 0.130 4.770 4.640 0.000 0.000 0.263 133 D C 0.334 176.584 176.300 -0.083 0.000 1.258 133 D CA 0.629 54.560 54.000 -0.116 0.000 0.907 133 D CB 1.047 41.811 40.800 -0.060 0.000 1.107 133 D HN 0.210 nan 8.370 nan 0.000 0.495 134 A N 4.297 127.082 122.820 -0.057 0.000 2.798 134 A HA -0.347 3.973 4.320 0.000 0.000 0.282 134 A C 0.921 178.475 177.584 -0.049 0.000 1.464 134 A CA 1.247 53.263 52.037 -0.035 0.000 0.844 134 A CB -2.105 16.890 19.000 -0.008 0.000 1.006 134 A HN 0.789 nan 8.150 nan 0.000 0.577 135 Q N -2.738 117.006 119.800 -0.093 0.000 2.435 135 Q HA -0.268 4.072 4.340 0.000 0.000 0.312 135 Q C 0.911 176.866 176.000 -0.075 0.000 1.333 135 Q CA 0.833 56.570 55.803 -0.109 0.000 0.883 135 Q CB -1.767 26.933 28.738 -0.064 0.000 1.170 135 Q HN 0.853 nan 8.270 nan 0.000 0.443 136 L N -0.638 120.537 121.223 -0.081 0.000 2.127 136 L HA -0.075 4.265 4.340 0.000 0.000 0.211 136 L C 0.907 177.908 176.870 0.219 0.000 1.089 136 L CA 1.442 56.330 54.840 0.078 0.000 0.757 136 L CB -0.150 42.018 42.059 0.182 0.000 0.899 136 L HN 0.456 nan 8.230 nan 0.000 0.434 137 F N -3.044 116.895 119.950 -0.017 0.000 2.672 137 F HA 0.469 4.996 4.527 0.000 0.000 0.311 137 F C -0.289 175.499 175.800 -0.020 0.000 1.113 137 F CA -1.311 56.679 58.000 -0.017 0.000 0.996 137 F CB 0.426 39.417 39.000 -0.015 0.000 1.286 137 F HN -0.230 nan 8.300 nan 0.000 0.441 138 T N 0.144 114.765 114.554 0.110 0.000 2.923 138 T HA 0.936 5.286 4.350 0.000 0.000 0.281 138 T C -0.392 174.367 174.700 0.098 0.000 0.995 138 T CA -0.349 61.769 62.100 0.031 0.000 0.985 138 T CB 1.699 70.576 68.868 0.014 0.000 1.114 138 T HN 1.485 nan 8.240 nan 0.000 0.548 139 A N 0.470 123.313 122.820 0.038 0.000 2.454 139 A HA 0.767 5.087 4.320 0.000 0.000 0.302 139 A C -0.276 177.264 177.584 -0.074 0.000 1.079 139 A CA -0.846 51.197 52.037 0.010 0.000 0.731 139 A CB 1.557 20.568 19.000 0.018 0.000 1.299 139 A HN 1.558 nan 8.150 nan 0.000 0.413 140 V N -0.159 119.691 119.914 -0.106 0.000 2.581 140 V HA 0.653 4.773 4.120 0.000 0.000 0.303 140 V C 0.193 176.147 176.094 -0.233 0.000 1.041 140 V CA -1.366 60.853 62.300 -0.135 0.000 0.907 140 V CB 1.243 33.020 31.823 -0.076 0.000 0.994 140 V HN 0.878 nan 8.190 nan 0.000 0.442 141 R N 2.239 122.588 120.500 -0.252 0.000 2.740 141 R HA 0.155 4.495 4.340 0.000 0.000 0.263 141 R C 0.051 176.249 176.300 -0.170 0.000 0.997 141 R CA 0.283 56.221 56.100 -0.270 0.000 1.108 141 R CB 0.101 30.319 30.300 -0.138 0.000 0.969 141 R HN 0.893 nan 8.270 nan 0.000 0.431 142 R N 0.270 120.684 120.500 -0.143 0.000 2.514 142 R HA 0.267 4.607 4.340 0.000 0.000 0.301 142 R C -0.970 175.276 176.300 -0.091 0.000 0.962 142 R CA -0.200 55.842 56.100 -0.096 0.000 0.882 142 R CB 1.425 31.680 30.300 -0.075 0.000 1.143 142 R HN 0.551 nan 8.270 nan 0.000 0.452 143 S N 3.087 118.733 115.700 -0.090 0.000 2.532 143 S HA 0.611 5.081 4.470 0.000 0.000 0.299 143 S C -1.332 173.193 174.600 -0.125 0.000 1.105 143 S CA -0.550 57.588 58.200 -0.104 0.000 1.018 143 S CB 1.422 64.577 63.200 -0.075 0.000 1.021 143 S HN 0.328 nan 8.310 nan 0.000 0.483 144 V N 3.287 123.083 119.914 -0.197 0.000 2.876 144 V HA 0.618 4.738 4.120 0.000 0.000 0.312 144 V C 0.157 176.129 176.094 -0.204 0.000 1.085 144 V CA -1.021 61.139 62.300 -0.233 0.000 0.945 144 V CB 2.130 33.667 31.823 -0.476 0.000 1.017 144 V HN 0.943 nan 8.190 nan 0.000 0.428 145 T N 0.089 114.583 114.554 -0.099 0.000 2.845 145 T HA 0.545 4.895 4.350 0.000 0.000 0.288 145 T C 0.803 175.515 174.700 0.020 0.000 0.980 145 T CA -0.098 61.980 62.100 -0.037 0.000 1.071 145 T CB 1.531 70.401 68.868 0.004 0.000 0.941 145 T HN 0.583 nan 8.240 nan 0.000 0.487 146 V N 0.526 120.463 119.914 0.039 0.000 2.502 146 V HA 0.224 4.344 4.120 0.000 0.000 0.234 146 V C 1.194 177.351 176.094 0.106 0.000 1.072 146 V CA 0.585 62.964 62.300 0.132 0.000 1.094 146 V CB -0.799 31.087 31.823 0.106 0.000 0.761 146 V HN 0.738 nan 8.190 nan 0.000 0.489 147 D N 0.683 121.122 120.400 0.064 0.000 2.910 147 D HA 0.314 4.954 4.640 0.000 0.000 0.241 147 D C 1.894 178.214 176.300 0.033 0.000 1.346 147 D CA 1.083 55.112 54.000 0.048 0.000 1.227 147 D CB -0.517 40.307 40.800 0.039 0.000 0.926 147 D HN 0.278 nan 8.370 nan 0.000 0.212 148 G N 0.046 108.860 108.800 0.023 0.000 2.414 148 G HA2 0.107 4.067 3.960 0.000 0.000 0.215 148 G HA3 0.107 4.067 3.960 0.000 0.000 0.215 148 G C 0.639 175.544 174.900 0.009 0.000 1.188 148 G CA 1.627 46.736 45.100 0.015 0.000 0.783 148 G HN 0.322 nan 8.290 nan 0.000 0.537 149 V N -3.959 115.956 119.914 0.003 0.000 3.165 149 V HA 0.855 4.975 4.120 0.000 0.000 0.309 149 V C 0.214 176.296 176.094 -0.020 0.000 1.267 149 V CA -1.300 60.996 62.300 -0.007 0.000 1.067 149 V CB 0.956 32.774 31.823 -0.008 0.000 1.082 149 V HN 0.665 nan 8.190 nan 0.000 0.451 150 A N 1.289 124.092 122.820 -0.029 0.000 2.587 150 A HA 0.526 4.846 4.320 0.000 0.000 0.235 150 A C 0.596 178.148 177.584 -0.053 0.000 1.044 150 A CA 1.110 53.118 52.037 -0.047 0.000 0.754 150 A CB -0.891 18.084 19.000 -0.042 0.000 0.968 150 A HN 2.049 nan 8.150 nan 0.000 0.509 151 T N -0.160 114.344 114.554 -0.082 0.000 2.883 151 T HA 0.568 4.918 4.350 0.000 0.000 0.301 151 T C -1.020 173.617 174.700 -0.105 0.000 1.158 151 T CA -0.703 61.349 62.100 -0.081 0.000 1.007 151 T CB 1.518 70.337 68.868 -0.081 0.000 1.186 151 T HN 0.520 nan 8.240 nan 0.000 0.499 152 D N 0.457 120.810 120.400 -0.078 0.000 2.249 152 D HA 0.417 5.057 4.640 0.000 0.000 0.246 152 D C 0.573 176.818 176.300 -0.091 0.000 1.114 152 D CA -0.697 53.259 54.000 -0.074 0.000 0.854 152 D CB 0.559 41.336 40.800 -0.038 0.000 1.132 152 D HN 0.452 nan 8.370 nan 0.000 0.461 153 I N 3.070 123.572 120.570 -0.113 0.000 3.856 153 I HA 0.351 4.521 4.170 0.000 0.000 0.333 153 I C 1.304 177.391 176.117 -0.049 0.000 1.525 153 I CA 0.069 61.299 61.300 -0.116 0.000 1.173 153 I CB -1.011 36.856 38.000 -0.223 0.000 1.175 153 I HN 0.666 nan 8.210 nan 0.000 0.424 154 G N 1.732 110.516 108.800 -0.025 0.000 2.464 154 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 154 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 154 G C -0.237 174.684 174.900 0.036 0.000 1.186 154 G CA -0.711 44.385 45.100 -0.007 0.000 1.010 154 G HN 0.163 nan 8.290 nan 0.000 0.585 155 L N 1.214 122.447 121.223 0.017 0.000 2.990 155 L HA 0.469 4.809 4.340 0.000 0.000 0.231 155 L C 0.205 177.222 176.870 0.244 0.000 1.341 155 L CA -0.303 54.547 54.840 0.017 0.000 1.208 155 L CB 0.470 42.396 42.059 -0.222 0.000 1.571 155 L HN 0.391 nan 8.230 nan 0.000 0.453 156 V N -0.491 119.574 119.914 0.251 0.000 2.547 156 V HA 0.880 5.000 4.120 0.000 0.000 0.299 156 V C 0.607 176.749 176.094 0.080 0.000 1.040 156 V CA -0.485 61.911 62.300 0.160 0.000 0.913 156 V CB 1.523 33.381 31.823 0.058 0.000 0.992 156 V HN 0.432 nan 8.190 nan 0.000 0.449 157 G N 2.298 111.104 108.800 0.011 0.000 2.827 157 G HA2 0.705 4.665 3.960 0.000 0.000 0.296 157 G HA3 0.705 4.665 3.960 0.000 0.000 0.296 157 G C -2.161 172.708 174.900 -0.052 0.000 1.362 157 G CA -0.534 44.487 45.100 -0.131 0.000 0.809 157 G HN 0.585 nan 8.290 nan 0.000 0.522 158 D N -1.139 119.222 120.400 -0.064 0.000 2.527 158 D HA 0.495 5.135 4.640 0.000 0.000 0.233 158 D C -0.249 176.051 176.300 -0.000 0.000 1.063 158 D CA -0.340 53.645 54.000 -0.024 0.000 0.880 158 D CB 2.501 43.282 40.800 -0.031 0.000 1.457 158 D HN 0.235 nan 8.370 nan 0.000 0.475 159 V N 2.116 122.038 119.914 0.013 0.000 2.479 159 V HA 0.094 4.214 4.120 0.000 0.000 0.281 159 V C 0.461 176.568 176.094 0.022 0.000 1.031 159 V CA 0.498 62.821 62.300 0.039 0.000 1.038 159 V CB 1.078 32.878 31.823 -0.039 0.000 0.981 159 V HN 0.602 nan 8.190 nan 0.000 0.478 160 D N 3.249 123.678 120.400 0.050 0.000 2.818 160 D HA 0.125 4.765 4.640 0.000 0.000 0.250 160 D C 0.610 176.933 176.300 0.039 0.000 1.496 160 D CA 0.241 54.257 54.000 0.026 0.000 1.192 160 D CB 0.315 41.124 40.800 0.015 0.000 0.963 160 D HN 0.502 nan 8.370 nan 0.000 0.259 161 Q N -0.141 119.694 119.800 0.057 0.000 2.259 161 Q HA 0.561 4.901 4.340 0.000 0.000 0.249 161 Q C -1.036 175.030 176.000 0.111 0.000 0.914 161 Q CA -0.347 55.492 55.803 0.060 0.000 0.904 161 Q CB 1.885 30.649 28.738 0.044 0.000 1.213 161 Q HN 0.078 nan 8.270 nan 0.000 0.428 162 V N 2.719 122.683 119.914 0.083 0.000 2.638 162 V HA 0.317 4.437 4.120 0.000 0.000 0.306 162 V C -0.293 175.848 176.094 0.078 0.000 1.052 162 V CA -1.021 61.343 62.300 0.108 0.000 0.885 162 V CB 2.097 33.938 31.823 0.030 0.000 0.999 162 V HN 0.714 nan 8.190 nan 0.000 0.424 163 N N 2.503 121.263 118.700 0.100 0.000 3.303 163 N HA -0.008 4.732 4.740 0.000 0.000 0.304 163 N C 1.533 177.073 175.510 0.050 0.000 1.302 163 N CA 0.662 53.750 53.050 0.064 0.000 1.213 163 N CB 0.798 39.323 38.487 0.063 0.000 1.481 163 N HN 0.904 nan 8.380 nan 0.000 0.546 164 T N -0.401 114.173 114.554 0.033 0.000 2.822 164 T HA -0.183 4.167 4.350 0.000 0.000 0.270 164 T C 1.656 176.363 174.700 0.011 0.000 1.064 164 T CA 1.749 63.859 62.100 0.016 0.000 1.131 164 T CB 0.031 68.902 68.868 0.005 0.000 0.858 164 T HN 0.369 nan 8.240 nan 0.000 0.483 165 A N 1.772 124.600 122.820 0.013 0.000 1.845 165 A HA 0.465 4.785 4.320 0.000 0.000 0.215 165 A C 1.889 179.477 177.584 0.007 0.000 1.195 165 A CA 1.346 53.387 52.037 0.007 0.000 0.616 165 A CB -1.431 17.575 19.000 0.009 0.000 0.832 165 A HN 0.868 nan 8.150 nan 0.000 0.443 169 D N 0.980 121.357 120.400 -0.039 0.000 2.144 169 D HA -0.053 4.587 4.640 0.000 0.000 0.200 169 D C 2.205 178.482 176.300 -0.038 0.000 0.978 169 D CA 1.210 55.189 54.000 -0.034 0.000 0.833 169 D CB 0.218 41.012 40.800 -0.010 0.000 0.961 169 D HN 0.193 nan 8.370 nan 0.000 0.470 170 L N 0.334 121.544 121.223 -0.022 0.000 1.970 170 L HA -0.180 4.160 4.340 0.000 0.000 0.212 170 L C 2.502 179.349 176.870 -0.039 0.000 1.071 170 L CA 1.075 55.911 54.840 -0.007 0.000 0.751 170 L CB -0.687 41.386 42.059 0.023 0.000 0.889 170 L HN 0.086 nan 8.230 nan 0.000 0.432 171 V N -2.355 117.504 119.914 -0.092 0.000 2.469 171 V HA -0.219 3.901 4.120 0.000 0.000 0.251 171 V C 2.527 178.446 176.094 -0.291 0.000 1.064 171 V CA 1.560 63.749 62.300 -0.185 0.000 1.066 171 V CB -1.514 30.128 31.823 -0.302 0.000 0.667 171 V HN 0.400 nan 8.190 nan 0.000 0.461 172 A N 0.562 123.237 122.820 -0.242 0.000 2.015 172 A HA 0.279 4.599 4.320 0.000 0.000 0.219 172 A C 2.227 179.774 177.584 -0.061 0.000 1.163 172 A CA 1.511 53.445 52.037 -0.173 0.000 0.646 172 A CB -0.638 18.294 19.000 -0.114 0.000 0.806 172 A HN 0.880 nan 8.150 nan 0.000 0.448 173 A N -1.700 121.098 122.820 -0.037 0.000 2.278 173 A HA 0.428 4.748 4.320 0.000 0.000 0.212 173 A C 1.716 179.318 177.584 0.030 0.000 1.213 173 A CA 1.077 53.117 52.037 0.006 0.000 0.840 173 A CB -0.962 18.047 19.000 0.015 0.000 0.866 173 A HN 1.782 nan 8.150 nan 0.000 0.489 174 G N -0.717 108.097 108.800 0.023 0.000 2.179 174 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 174 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 174 G C 0.275 175.218 174.900 0.072 0.000 0.977 174 G CA 0.182 45.310 45.100 0.047 0.000 0.641 174 G HN 0.478 nan 8.290 nan 0.000 0.533 175 R N 0.065 120.608 120.500 0.071 0.000 2.490 175 R HA 0.566 4.906 4.340 0.000 0.000 0.278 175 R C 0.551 176.906 176.300 0.092 0.000 1.069 175 R CA -0.841 55.321 56.100 0.103 0.000 1.080 175 R CB 0.466 30.816 30.300 0.085 0.000 1.030 175 R HN 0.317 nan 8.270 nan 0.000 0.491 176 I N 4.941 125.588 120.570 0.128 0.000 2.347 176 I HA 0.168 4.338 4.170 0.000 0.000 0.283 176 I C -1.876 174.313 176.117 0.121 0.000 1.058 176 I CA -2.060 59.309 61.300 0.114 0.000 1.202 176 I CB 1.534 39.614 38.000 0.133 0.000 1.386 176 I HN 0.128 nan 8.210 nan 0.000 0.475 177 P HA 0.040 nan 4.420 nan 0.000 0.270 177 P C -0.340 177.051 177.300 0.151 0.000 1.242 177 P CA 0.053 63.227 63.100 0.125 0.000 0.768 177 P CB 0.997 32.760 31.700 0.105 0.000 0.820 178 V N 5.730 125.753 119.914 0.181 0.000 2.348 178 V HA 0.105 4.225 4.120 0.000 0.000 0.270 178 V C 0.654 176.902 176.094 0.257 0.000 1.037 178 V CA -0.539 61.899 62.300 0.231 0.000 0.872 178 V CB 1.280 33.244 31.823 0.235 0.000 1.002 178 V HN 0.273 nan 8.190 nan 0.000 0.464 179 V N 3.965 124.003 119.914 0.208 0.000 2.383 179 V HA 0.359 4.479 4.120 0.000 0.000 0.275 179 V C 0.475 176.563 176.094 -0.009 0.000 1.036 179 V CA -0.215 62.177 62.300 0.153 0.000 0.889 179 V CB 1.408 33.283 31.823 0.087 0.000 0.985 179 V HN 0.827 nan 8.190 nan 0.000 0.459 180 S N 2.822 118.549 115.700 0.045 0.000 2.423 180 S HA 0.199 4.669 4.470 0.000 0.000 0.317 180 S C 0.841 175.452 174.600 0.018 0.000 1.065 180 S CA -0.526 57.594 58.200 -0.133 0.000 1.111 180 S CB 0.713 64.024 63.200 0.185 0.000 0.968 180 S HN 0.989 nan 8.310 nan 0.000 0.474 181 T N 2.495 117.033 114.554 -0.026 0.000 3.728 181 T HA 0.149 4.499 4.350 0.000 0.000 0.212 181 T C -0.105 174.662 174.700 0.111 0.000 0.931 181 T CA 0.159 62.310 62.100 0.084 0.000 2.012 181 T CB -1.297 67.583 68.868 0.019 0.000 1.163 181 T HN 0.408 nan 8.240 nan 0.000 0.690 182 L N 1.763 123.062 121.223 0.127 0.000 2.482 182 L HA 0.735 5.075 4.340 0.000 0.000 0.269 182 L C -0.155 176.680 176.870 -0.059 0.000 0.967 182 L CA -0.949 53.910 54.840 0.032 0.000 0.851 182 L CB 1.836 43.868 42.059 -0.044 0.000 1.242 182 L HN 0.551 nan 8.230 nan 0.000 0.404 183 A N 4.166 126.975 122.820 -0.019 0.000 2.413 183 A HA 0.994 5.314 4.320 0.000 0.000 0.307 183 A C -2.867 174.674 177.584 -0.071 0.000 1.087 183 A CA -1.818 50.116 52.037 -0.172 0.000 0.750 183 A CB 1.810 20.781 19.000 -0.048 0.000 1.296 183 A HN 0.348 nan 8.150 nan 0.000 0.423 184 P HA 0.250 nan 4.420 nan 0.000 0.275 184 P C -0.580 176.731 177.300 0.017 0.000 1.227 184 P CA 0.054 63.124 63.100 -0.050 0.000 0.781 184 P CB 0.685 32.327 31.700 -0.097 0.000 0.906 185 D N 1.575 122.027 120.400 0.088 0.000 2.372 185 D HA 0.180 4.820 4.640 0.000 0.000 0.243 185 D C 1.237 177.551 176.300 0.023 0.000 1.297 185 D CA -0.052 54.002 54.000 0.090 0.000 0.958 185 D CB 0.556 41.455 40.800 0.166 0.000 1.114 185 D HN 0.264 nan 8.370 nan 0.000 0.496 186 A N 0.623 123.448 122.820 0.010 0.000 2.121 186 A HA -0.080 4.240 4.320 0.000 0.000 0.218 186 A C 1.001 178.585 177.584 0.000 0.000 1.154 186 A CA 1.441 53.478 52.037 -0.001 0.000 0.679 186 A CB -0.272 18.725 19.000 -0.005 0.000 0.795 186 A HN 0.636 nan 8.150 nan 0.000 0.458 187 D N -1.901 118.504 120.400 0.008 0.000 2.462 187 D HA 0.395 5.035 4.640 0.000 0.000 0.221 187 D C 0.973 177.272 176.300 -0.002 0.000 1.173 187 D CA 0.768 54.770 54.000 0.003 0.000 0.831 187 D CB 0.395 41.199 40.800 0.007 0.000 1.001 187 D HN 0.410 nan 8.370 nan 0.000 0.499 188 G N 0.272 109.070 108.800 -0.004 0.000 2.143 188 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 188 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 188 G C 0.255 175.142 174.900 -0.021 0.000 0.981 188 G CA -0.115 44.974 45.100 -0.019 0.000 0.665 188 G HN 0.305 nan 8.290 nan 0.000 0.528 189 V N 1.821 121.739 119.914 0.006 0.000 2.372 189 V HA 0.381 4.501 4.120 0.000 0.000 0.261 189 V C 1.304 177.377 176.094 -0.035 0.000 1.055 189 V CA -0.635 61.648 62.300 -0.029 0.000 0.930 189 V CB 1.304 33.119 31.823 -0.014 0.000 1.031 189 V HN 0.283 nan 8.190 nan 0.000 0.479 190 V N 6.314 126.168 119.914 -0.100 0.000 2.788 190 V HA 0.079 4.199 4.120 0.000 0.000 0.307 190 V C 0.403 176.377 176.094 -0.200 0.000 1.069 190 V CA 0.454 62.694 62.300 -0.099 0.000 1.173 190 V CB -0.089 31.667 31.823 -0.112 0.000 0.925 190 V HN 0.786 nan 8.190 nan 0.000 0.492 191 H N 2.405 121.447 119.070 -0.045 0.000 2.894 191 H HA 0.369 4.925 4.556 0.000 0.000 0.368 191 H C -0.599 174.721 175.328 -0.013 0.000 1.181 191 H CA -0.865 55.168 56.048 -0.025 0.000 1.146 191 H CB 2.079 31.831 29.762 -0.015 0.000 1.839 191 H HN 0.586 nan 8.280 nan 0.000 0.557 192 N N 1.743 120.521 118.700 0.132 0.000 2.425 192 N HA 0.177 4.917 4.740 0.000 0.000 0.268 192 N C -0.816 174.749 175.510 0.091 0.000 0.991 192 N CA -0.396 52.703 53.050 0.082 0.000 0.931 192 N CB 0.350 38.868 38.487 0.051 0.000 1.130 192 N HN 0.324 nan 8.380 nan 0.000 0.493 193 I N 1.678 122.297 120.570 0.082 0.000 2.577 193 I HA 0.259 4.429 4.170 0.000 0.000 0.305 193 I C 0.677 176.819 176.117 0.042 0.000 0.986 193 I CA -0.747 60.593 61.300 0.065 0.000 1.189 193 I CB 1.116 39.166 38.000 0.083 0.000 1.355 193 I HN 0.573 nan 8.210 nan 0.000 0.476 194 N N 3.476 122.194 118.700 0.031 0.000 2.399 194 N HA 0.097 4.837 4.740 0.000 0.000 0.259 194 N C 0.923 176.438 175.510 0.008 0.000 1.160 194 N CA 0.141 53.205 53.050 0.023 0.000 0.946 194 N CB 1.404 39.906 38.487 0.025 0.000 1.156 194 N HN 0.756 nan 8.380 nan 0.000 0.489 195 A N 4.635 127.458 122.820 0.005 0.000 1.929 195 A HA -0.264 4.056 4.320 0.000 0.000 0.221 195 A C 1.695 179.275 177.584 -0.006 0.000 1.211 195 A CA 1.798 53.831 52.037 -0.006 0.000 0.657 195 A CB -0.363 18.638 19.000 0.001 0.000 0.827 195 A HN 0.770 nan 8.150 nan 0.000 0.462 196 D N -0.809 119.591 120.400 -0.001 0.000 2.095 196 D HA -0.159 4.481 4.640 0.000 0.000 0.192 196 D C 2.413 178.708 176.300 -0.008 0.000 0.990 196 D CA 2.741 56.740 54.000 -0.001 0.000 0.836 196 D CB -0.883 39.918 40.800 0.003 0.000 0.979 196 D HN 0.644 nan 8.370 nan 0.000 0.447 197 T N -0.473 114.077 114.554 -0.007 0.000 2.759 197 T HA -0.083 4.267 4.350 0.000 0.000 0.269 197 T C 2.057 176.740 174.700 -0.029 0.000 1.042 197 T CA 1.862 63.955 62.100 -0.013 0.000 1.140 197 T CB -0.336 68.529 68.868 -0.006 0.000 0.864 197 T HN 0.119 nan 8.240 nan 0.000 0.455 198 A N 1.780 124.579 122.820 -0.035 0.000 1.898 198 A HA 0.410 4.730 4.320 0.000 0.000 0.216 198 A C 2.864 180.390 177.584 -0.096 0.000 1.181 198 A CA 1.735 53.729 52.037 -0.071 0.000 0.620 198 A CB -1.394 17.567 19.000 -0.065 0.000 0.819 198 A HN 0.779 nan 8.150 nan 0.000 0.442 199 A N 0.061 122.845 122.820 -0.060 0.000 1.883 199 A HA 0.120 4.440 4.320 0.000 0.000 0.217 199 A C 2.499 180.055 177.584 -0.047 0.000 1.186 199 A CA 2.178 54.186 52.037 -0.047 0.000 0.624 199 A CB -1.066 17.930 19.000 -0.007 0.000 0.822 199 A HN 1.098 nan 8.150 nan 0.000 0.444 200 A N -0.407 122.391 122.820 -0.037 0.000 2.019 200 A HA 0.190 4.510 4.320 0.000 0.000 0.219 200 A C 2.426 179.982 177.584 -0.047 0.000 1.164 200 A CA 1.976 53.992 52.037 -0.035 0.000 0.644 200 A CB -0.821 18.162 19.000 -0.028 0.000 0.805 200 A HN 0.989 nan 8.150 nan 0.000 0.449 201 A N -0.017 122.765 122.820 -0.063 0.000 1.855 201 A HA 0.024 4.344 4.320 0.000 0.000 0.215 201 A C 2.333 179.861 177.584 -0.093 0.000 1.191 201 A CA 2.072 54.065 52.037 -0.073 0.000 0.613 201 A CB -1.239 17.710 19.000 -0.085 0.000 0.829 201 A HN 1.123 nan 8.150 nan 0.000 0.442 202 V N -2.237 117.596 119.914 -0.136 0.000 2.515 202 V HA -0.020 4.100 4.120 0.000 0.000 0.250 202 V C 2.507 178.553 176.094 -0.079 0.000 1.058 202 V CA 1.731 63.942 62.300 -0.148 0.000 1.064 202 V CB -1.504 30.188 31.823 -0.219 0.000 0.675 202 V HN 0.518 nan 8.190 nan 0.000 0.461 203 A N 0.735 123.520 122.820 -0.058 0.000 1.908 203 A HA -0.289 4.031 4.320 0.000 0.000 0.218 203 A C 2.351 179.920 177.584 -0.025 0.000 1.181 203 A CA 2.292 54.312 52.037 -0.029 0.000 0.627 203 A CB -0.681 18.306 19.000 -0.021 0.000 0.818 203 A HN 0.776 nan 8.150 nan 0.000 0.445 204 E N -0.296 119.885 120.200 -0.032 0.000 2.072 204 E HA -0.021 4.329 4.350 0.000 0.000 0.190 204 E C 2.085 178.671 176.600 -0.022 0.000 0.982 204 E CA 0.908 57.293 56.400 -0.024 0.000 0.803 204 E CB -0.295 29.390 29.700 -0.026 0.000 0.755 204 E HN 0.492 nan 8.360 nan 0.000 0.453 205 A N 1.074 123.875 122.820 -0.032 0.000 1.978 205 A HA -0.122 4.198 4.320 0.000 0.000 0.220 205 A C 2.107 179.681 177.584 -0.017 0.000 1.170 205 A CA 1.104 53.125 52.037 -0.026 0.000 0.636 205 A CB -0.494 18.483 19.000 -0.038 0.000 0.810 205 A HN 0.353 nan 8.150 nan 0.000 0.448 206 L N -1.126 120.086 121.223 -0.019 0.000 2.558 206 L HA 0.192 4.532 4.340 0.000 0.000 0.225 206 L C 1.378 178.248 176.870 -0.000 0.000 1.128 206 L CA 0.346 55.180 54.840 -0.009 0.000 0.868 206 L CB -0.434 41.619 42.059 -0.009 0.000 1.006 206 L HN 0.548 nan 8.230 nan 0.000 0.454 207 G N 1.475 110.274 108.800 -0.001 0.000 2.370 207 G HA2 -0.164 3.796 3.960 0.000 0.000 0.295 207 G HA3 -0.164 3.796 3.960 0.000 0.000 0.295 207 G C 0.113 175.022 174.900 0.015 0.000 1.045 207 G CA 0.194 45.298 45.100 0.006 0.000 1.199 207 G HN 0.474 nan 8.290 nan 0.000 0.513 208 A N 0.218 123.047 122.820 0.014 0.000 2.295 208 A HA 0.824 5.144 4.320 0.000 0.000 0.318 208 A C 1.202 178.803 177.584 0.028 0.000 1.134 208 A CA 0.125 52.178 52.037 0.026 0.000 0.827 208 A CB 0.746 19.762 19.000 0.026 0.000 1.136 208 A HN 0.328 nan 8.150 nan 0.000 0.493 209 E N 0.882 121.106 120.200 0.040 0.000 2.007 209 E HA -0.079 4.271 4.350 0.000 0.000 0.194 209 E C 0.073 176.700 176.600 0.045 0.000 0.999 209 E CA 1.310 57.738 56.400 0.047 0.000 0.811 209 E CB -0.025 29.712 29.700 0.063 0.000 0.762 209 E HN 0.654 nan 8.360 nan 0.000 0.450 210 K N 0.042 120.477 120.400 0.058 0.000 2.281 210 K HA 0.451 4.771 4.320 0.000 0.000 0.242 210 K C -0.767 175.868 176.600 0.058 0.000 0.971 210 K CA -0.891 55.443 56.287 0.077 0.000 0.834 210 K CB 1.935 34.541 32.500 0.176 0.000 1.181 210 K HN -0.105 nan 8.250 nan 0.000 0.435 211 L N 2.986 124.236 121.223 0.045 0.000 2.377 211 L HA 0.405 4.745 4.340 0.000 0.000 0.270 211 L C -1.443 175.474 176.870 0.079 0.000 0.991 211 L CA -0.266 54.594 54.840 0.034 0.000 0.851 211 L CB 0.632 42.681 42.059 -0.017 0.000 1.218 211 L HN 0.571 nan 8.230 nan 0.000 0.420 215 T N -0.548 114.003 114.554 -0.004 0.000 2.916 215 T HA 0.359 4.709 4.350 0.000 0.000 0.305 215 T C -0.527 174.165 174.700 -0.013 0.000 1.119 215 T CA -0.608 61.484 62.100 -0.012 0.000 1.008 215 T CB 2.104 70.972 68.868 -0.000 0.000 1.129 215 T HN 0.454 nan 8.240 nan 0.000 0.480 216 D N 1.083 121.472 120.400 -0.017 0.000 2.324 216 D HA 0.158 4.798 4.640 0.000 0.000 0.235 216 D C 0.226 176.526 176.300 -0.001 0.000 1.095 216 D CA 0.268 54.258 54.000 -0.016 0.000 0.871 216 D CB 0.101 40.886 40.800 -0.025 0.000 0.906 216 D HN 0.300 nan 8.370 nan 0.000 0.522 217 I N 1.291 121.869 120.570 0.014 0.000 2.460 217 I HA 0.072 4.242 4.170 0.000 0.000 0.298 217 I C 1.188 177.327 176.117 0.036 0.000 0.989 217 I CA -0.772 60.553 61.300 0.042 0.000 1.173 217 I CB 1.809 39.854 38.000 0.074 0.000 1.338 217 I HN -0.191 nan 8.210 nan 0.000 0.456 218 D N 2.965 123.402 120.400 0.061 0.000 2.224 218 D HA 0.068 4.708 4.640 0.000 0.000 0.205 218 D C 0.760 177.047 176.300 -0.022 0.000 0.965 218 D CA 0.639 54.662 54.000 0.039 0.000 0.852 218 D CB 0.335 41.170 40.800 0.059 0.000 0.947 218 D HN 0.631 nan 8.370 nan 0.000 0.494 219 G N -0.811 107.927 108.800 -0.103 0.000 2.649 219 G HA2 0.477 4.437 3.960 0.000 0.000 0.290 219 G HA3 0.477 4.437 3.960 0.000 0.000 0.290 219 G C -1.894 172.581 174.900 -0.708 0.000 1.426 219 G CA -0.942 43.867 45.100 -0.486 0.000 0.794 219 G HN 0.200 nan 8.290 nan 0.000 0.483 220 L N 0.046 120.918 121.223 -0.585 0.000 2.326 220 L HA 0.687 5.027 4.340 0.000 0.000 0.278 220 L C -1.180 175.388 176.870 -0.504 0.000 1.092 220 L CA -0.846 53.792 54.840 -0.337 0.000 0.810 220 L CB 0.762 42.721 42.059 -0.167 0.000 1.153 220 L HN 0.527 nan 8.230 nan 0.000 0.439 221 Y N 1.317 121.685 120.300 0.112 0.000 2.361 221 Y HA 0.228 4.778 4.550 0.000 0.000 0.337 221 Y C 0.993 176.924 175.900 0.050 0.000 0.965 221 Y CA -0.845 57.338 58.100 0.139 0.000 1.091 221 Y CB 2.102 40.749 38.460 0.312 0.000 1.182 221 Y HN 0.631 nan 8.280 nan 0.000 0.450 222 T N -0.632 114.045 114.554 0.205 0.000 3.044 222 T HA 0.373 4.723 4.350 0.000 0.000 0.250 222 T C 0.528 175.244 174.700 0.026 0.000 1.081 222 T CA 0.129 62.279 62.100 0.083 0.000 1.040 222 T CB 0.501 69.405 68.868 0.061 0.000 0.962 222 T HN 0.682 nan 8.240 nan 0.000 0.506 223 R N -0.460 120.065 120.500 0.042 0.000 3.357 223 R HA 0.238 4.578 4.340 0.000 0.000 0.278 223 R C -2.136 174.176 176.300 0.019 0.000 0.931 223 R CA -0.728 55.285 56.100 -0.144 0.000 0.810 223 R CB -0.350 29.897 30.300 -0.089 0.000 1.402 223 R HN 0.391 nan 8.270 nan 0.000 0.524 224 W N 1.336 122.614 121.300 -0.038 0.000 2.104 224 W HA 0.534 5.194 4.660 -0.000 0.000 0.291 224 W C -2.640 173.860 176.519 -0.032 0.000 0.936 224 W CA -1.967 55.339 57.345 -0.066 0.000 1.856 224 W CB 0.472 29.751 29.460 -0.302 0.000 2.036 224 W HN 0.313 nan 8.180 nan 0.000 0.393 225 P HA 0.163 nan 4.420 nan 0.000 0.201 225 P C -0.242 177.140 177.300 0.136 0.000 1.882 225 P CA -0.245 62.932 63.100 0.129 0.000 1.129 225 P CB 0.562 32.310 31.700 0.079 0.000 1.794 226 D N 2.554 123.046 120.400 0.153 0.000 2.518 226 D HA -0.082 4.558 4.640 0.000 0.000 0.270 226 D C 1.133 177.491 176.300 0.096 0.000 1.338 226 D CA 0.821 54.905 54.000 0.140 0.000 0.983 226 D CB 0.608 41.473 40.800 0.108 0.000 1.126 226 D HN 0.397 nan 8.370 nan 0.000 0.543 227 R N 1.020 121.579 120.500 0.098 0.000 1.621 227 R HA -0.058 4.282 4.340 0.000 0.000 0.034 227 R C -0.026 176.317 176.300 0.071 0.000 0.812 227 R CA -0.282 55.860 56.100 0.069 0.000 3.357 227 R CB 0.161 30.494 30.300 0.056 0.000 0.828 227 R HN 0.149 nan 8.270 nan 0.000 0.567 228 D N 0.790 121.245 120.400 0.091 0.000 3.058 228 D HA 0.158 4.798 4.640 0.000 0.000 0.272 228 D C 0.076 176.447 176.300 0.118 0.000 1.350 228 D CA 0.338 54.389 54.000 0.085 0.000 0.863 228 D CB 0.816 41.660 40.800 0.073 0.000 1.064 228 D HN 0.095 nan 8.370 nan 0.000 0.488 229 S N -0.184 115.590 115.700 0.123 0.000 2.666 229 S HA 0.124 4.594 4.470 0.000 0.000 0.239 229 S C 0.967 175.582 174.600 0.024 0.000 1.031 229 S CA -0.303 57.974 58.200 0.127 0.000 1.015 229 S CB 0.151 63.512 63.200 0.268 0.000 0.981 229 S HN 0.196 nan 8.310 nan 0.000 0.547 230 L N 3.510 124.752 121.223 0.031 0.000 2.803 230 L HA 0.241 4.581 4.340 0.000 0.000 0.241 230 L C -0.037 176.830 176.870 -0.005 0.000 1.404 230 L CA -0.127 54.717 54.840 0.006 0.000 1.211 230 L CB -0.188 41.882 42.059 0.017 0.000 1.585 230 L HN 0.217 nan 8.230 nan 0.000 0.430 231 V N -2.608 117.291 119.914 -0.024 0.000 2.341 231 V HA 0.113 4.233 4.120 0.000 0.000 0.248 231 V C 1.301 177.375 176.094 -0.034 0.000 1.107 231 V CA 0.402 62.687 62.300 -0.026 0.000 1.069 231 V CB 0.510 32.310 31.823 -0.039 0.000 1.177 231 V HN 0.508 nan 8.190 nan 0.000 0.492 232 S N 3.368 119.057 115.700 -0.018 0.000 2.478 232 S HA 0.081 4.551 4.470 0.000 0.000 0.222 232 S C 0.645 175.237 174.600 -0.012 0.000 1.008 232 S CA 0.619 58.808 58.200 -0.019 0.000 0.928 232 S CB -0.083 63.111 63.200 -0.009 0.000 0.781 232 S HN 1.044 nan 8.310 nan 0.000 0.518 233 E N 0.071 120.266 120.200 -0.008 0.000 2.522 233 E HA 0.364 4.714 4.350 0.000 0.000 0.315 233 E C -1.046 175.550 176.600 -0.007 0.000 0.917 233 E CA -0.551 55.846 56.400 -0.006 0.000 0.796 233 E CB 0.155 29.859 29.700 0.007 0.000 1.323 233 E HN 0.333 nan 8.360 nan 0.000 0.397 234 I N 1.806 122.366 120.570 -0.017 0.000 3.449 234 I HA 0.537 4.707 4.170 0.000 0.000 0.294 234 I C -1.305 174.801 176.117 -0.018 0.000 1.163 234 I CA -0.827 60.464 61.300 -0.015 0.000 1.010 234 I CB 1.731 39.719 38.000 -0.020 0.000 1.307 234 I HN 0.813 nan 8.210 nan 0.000 0.518 235 D N -1.520 118.871 120.400 -0.016 0.000 2.523 235 D HA 0.212 4.852 4.640 0.000 0.000 0.236 235 D C 0.430 176.718 176.300 -0.019 0.000 1.094 235 D CA -0.164 53.825 54.000 -0.017 0.000 0.942 235 D CB 1.522 42.316 40.800 -0.009 0.000 1.447 235 D HN 0.605 nan 8.370 nan 0.000 0.479 236 T N -2.593 111.948 114.554 -0.021 0.000 2.946 236 T HA -0.064 4.286 4.350 0.000 0.000 0.270 236 T C 1.473 176.165 174.700 -0.014 0.000 1.129 236 T CA 1.185 63.272 62.100 -0.020 0.000 1.103 236 T CB -0.668 68.188 68.868 -0.020 0.000 0.839 236 T HN 0.585 nan 8.240 nan 0.000 0.544 237 G N 0.404 109.197 108.800 -0.011 0.000 2.720 237 G HA2 0.087 4.047 3.960 0.000 0.000 0.204 237 G HA3 0.087 4.047 3.960 0.000 0.000 0.204 237 G C 1.522 176.418 174.900 -0.007 0.000 1.113 237 G CA 0.450 45.545 45.100 -0.008 0.000 0.805 237 G HN 0.496 nan 8.290 nan 0.000 0.536 238 T N 1.490 116.040 114.554 -0.007 0.000 3.007 238 T HA 0.083 4.433 4.350 0.000 0.000 0.270 238 T C 2.131 176.828 174.700 -0.006 0.000 1.107 238 T CA 0.370 62.467 62.100 -0.005 0.000 1.118 238 T CB 0.080 68.945 68.868 -0.004 0.000 0.889 238 T HN 0.074 nan 8.240 nan 0.000 0.506 239 L N 0.158 121.376 121.223 -0.009 0.000 2.307 239 L HA 0.183 4.523 4.340 0.000 0.000 0.211 239 L C 2.776 179.642 176.870 -0.007 0.000 1.099 239 L CA 0.433 55.267 54.840 -0.009 0.000 0.816 239 L CB -0.390 41.660 42.059 -0.016 0.000 0.952 239 L HN 0.253 nan 8.230 nan 0.000 0.455 240 A N -0.347 122.469 122.820 -0.007 0.000 1.877 240 A HA -0.258 4.062 4.320 0.000 0.000 0.216 240 A C 2.054 179.636 177.584 -0.003 0.000 1.186 240 A CA 1.486 53.519 52.037 -0.005 0.000 0.620 240 A CB -0.411 18.585 19.000 -0.006 0.000 0.822 240 A HN 0.487 nan 8.150 nan 0.000 0.443 241 Q N -1.395 118.402 119.800 -0.004 0.000 2.369 241 Q HA 0.007 4.347 4.340 0.000 0.000 0.206 241 Q C 1.651 177.649 176.000 -0.003 0.000 0.963 241 Q CA 0.819 56.620 55.803 -0.003 0.000 0.894 241 Q CB -0.097 28.639 28.738 -0.003 0.000 0.965 241 Q HN 0.531 nan 8.270 nan 0.000 0.475 242 L N 0.008 121.230 121.223 -0.002 0.000 2.509 242 L HA 0.022 4.362 4.340 0.000 0.000 0.222 242 L C 1.596 178.468 176.870 0.003 0.000 1.123 242 L CA 0.598 55.438 54.840 0.000 0.000 0.856 242 L CB 0.023 42.083 42.059 0.002 0.000 0.985 242 L HN 0.161 nan 8.230 nan 0.000 0.456 243 L N 1.179 122.403 121.223 0.002 0.000 2.191 243 L HA 0.007 4.347 4.340 0.000 0.000 0.212 243 L C -0.742 176.131 176.870 0.004 0.000 1.103 243 L CA 1.590 56.432 54.840 0.004 0.000 0.769 243 L CB -1.206 40.855 42.059 0.003 0.000 0.908 243 L HN 0.249 nan 8.230 nan 0.000 0.438 244 P HA 0.037 nan 4.420 nan 0.000 0.256 244 P C 0.337 177.633 177.300 -0.006 0.000 1.384 244 P CA 0.542 63.641 63.100 -0.002 0.000 0.879 244 P CB 0.104 31.802 31.700 -0.003 0.000 1.403 245 T N -0.925 113.625 114.554 -0.005 0.000 3.641 245 T HA 0.300 4.650 4.350 0.000 0.000 0.313 245 T C -0.141 174.555 174.700 -0.006 0.000 0.952 245 T CA -0.200 61.891 62.100 -0.015 0.000 1.004 245 T CB -0.459 68.395 68.868 -0.023 0.000 1.209 245 T HN -0.134 nan 8.240 nan 0.000 0.493 246 L N 1.169 122.400 121.223 0.013 0.000 2.331 246 L HA 0.647 4.987 4.340 0.000 0.000 0.268 246 L C 0.441 177.342 176.870 0.051 0.000 1.015 246 L CA -1.320 53.545 54.840 0.042 0.000 0.807 246 L CB 1.306 43.393 42.059 0.047 0.000 1.293 246 L HN 0.225 nan 8.230 nan 0.000 0.451 247 E N 0.265 120.526 120.200 0.101 0.000 2.436 247 E HA -0.044 4.306 4.350 0.000 0.000 0.262 247 E C 0.413 177.056 176.600 0.073 0.000 1.063 247 E CA -0.234 56.233 56.400 0.111 0.000 0.944 247 E CB 0.538 30.357 29.700 0.199 0.000 0.950 247 E HN 0.309 nan 8.360 nan 0.000 0.444 248 L N 1.567 122.825 121.223 0.059 0.000 2.376 248 L HA 0.048 4.388 4.340 0.000 0.000 0.219 248 L C 1.163 178.055 176.870 0.037 0.000 1.133 248 L CA 1.076 55.938 54.840 0.037 0.000 0.816 248 L CB -0.633 41.441 42.059 0.025 0.000 0.933 248 L HN 0.516 nan 8.230 nan 0.000 0.449 252 P HA -0.116 nan 4.420 nan 0.000 0.217 252 P C 1.153 178.458 177.300 0.007 0.000 1.151 252 P CA 1.437 64.545 63.100 0.013 0.000 0.828 252 P CB 0.007 31.716 31.700 0.016 0.000 0.788 253 K N 0.015 120.419 120.400 0.007 0.000 2.097 253 K HA -0.041 4.279 4.320 0.000 0.000 0.206 253 K C 2.220 178.818 176.600 -0.003 0.000 1.049 253 K CA 0.941 57.230 56.287 0.003 0.000 0.933 253 K CB -1.348 31.155 32.500 0.005 0.000 0.717 253 K HN 0.143 nan 8.250 nan 0.000 0.442 254 V N 1.848 121.761 119.914 -0.001 0.000 2.323 254 V HA -0.171 3.949 4.120 0.000 0.000 0.244 254 V C 2.183 178.271 176.094 -0.010 0.000 1.041 254 V CA 1.528 63.824 62.300 -0.008 0.000 1.025 254 V CB -0.476 31.345 31.823 -0.002 0.000 0.656 254 V HN 0.334 nan 8.190 nan 0.000 0.451 255 E N 0.626 120.824 120.200 -0.004 0.000 2.160 255 E HA -0.224 4.126 4.350 0.000 0.000 0.195 255 E C 2.308 178.902 176.600 -0.010 0.000 0.991 255 E CA 1.328 57.725 56.400 -0.005 0.000 0.810 255 E CB -0.312 29.389 29.700 0.002 0.000 0.742 255 E HN 0.611 nan 8.360 nan 0.000 0.466 256 A N 1.090 123.903 122.820 -0.010 0.000 1.858 256 A HA -0.201 4.119 4.320 0.000 0.000 0.216 256 A C 2.511 180.081 177.584 -0.023 0.000 1.190 256 A CA 1.377 53.405 52.037 -0.015 0.000 0.617 256 A CB -0.940 18.054 19.000 -0.011 0.000 0.827 256 A HN 0.372 nan 8.150 nan 0.000 0.443 257 C N -0.664 118.619 119.300 -0.028 0.000 2.413 257 C HA -0.096 4.364 4.460 0.000 0.000 0.276 257 C C 2.639 177.603 174.990 -0.043 0.000 1.236 257 C CA 1.026 60.017 59.018 -0.044 0.000 1.735 257 C CB -1.709 25.999 27.740 -0.053 0.000 2.031 257 C HN 0.621 nan 8.230 nan 0.000 0.474 258 L N 0.314 121.517 121.223 -0.033 0.000 2.013 258 L HA -0.204 4.136 4.340 0.000 0.000 0.212 258 L C 3.010 179.864 176.870 -0.026 0.000 1.073 258 L CA 1.504 56.328 54.840 -0.028 0.000 0.753 258 L CB -0.679 41.368 42.059 -0.019 0.000 0.890 258 L HN 0.295 nan 8.230 nan 0.000 0.432 259 R N -0.030 120.456 120.500 -0.023 0.000 2.082 259 R HA -0.171 4.169 4.340 0.000 0.000 0.234 259 R C 2.306 178.592 176.300 -0.025 0.000 1.136 259 R CA 1.726 57.813 56.100 -0.021 0.000 0.935 259 R CB -1.113 29.175 30.300 -0.020 0.000 0.842 259 R HN 0.421 nan 8.270 nan 0.000 0.430 260 A N 1.079 123.882 122.820 -0.030 0.000 1.859 260 A HA -0.213 4.107 4.320 0.000 0.000 0.218 260 A C 2.447 180.011 177.584 -0.033 0.000 1.209 260 A CA 2.920 54.938 52.037 -0.032 0.000 0.639 260 A CB -1.184 17.794 19.000 -0.038 0.000 0.835 260 A HN 0.246 nan 8.150 nan 0.000 0.450 261 V N -1.277 118.612 119.914 -0.042 0.000 2.255 261 V HA -0.289 3.831 4.120 0.000 0.000 0.247 261 V C 2.340 178.418 176.094 -0.028 0.000 1.051 261 V CA 2.159 64.434 62.300 -0.041 0.000 1.018 261 V CB -1.231 30.560 31.823 -0.053 0.000 0.641 261 V HN 0.512 nan 8.190 nan 0.000 0.445 262 I N 1.792 122.347 120.570 -0.025 0.000 2.208 262 I HA -0.156 4.014 4.170 0.000 0.000 0.245 262 I C 2.815 178.923 176.117 -0.015 0.000 1.097 262 I CA 1.858 63.148 61.300 -0.018 0.000 1.363 262 I CB -1.125 36.865 38.000 -0.016 0.000 1.051 262 I HN 0.489 nan 8.210 nan 0.000 0.413 263 G N -0.181 108.609 108.800 -0.017 0.000 2.422 263 G HA2 -0.038 3.922 3.960 0.000 0.000 0.218 263 G HA3 -0.038 3.922 3.960 0.000 0.000 0.218 263 G C 1.322 176.215 174.900 -0.012 0.000 1.146 263 G CA 1.094 46.185 45.100 -0.014 0.000 0.769 263 G HN 0.579 nan 8.290 nan 0.000 0.547 264 G N -2.030 106.762 108.800 -0.013 0.000 4.106 264 G HA2 0.058 4.018 3.960 0.000 0.000 0.220 264 G HA3 0.058 4.018 3.960 0.000 0.000 0.220 264 G C -0.144 174.751 174.900 -0.008 0.000 0.853 264 G CA 0.072 45.168 45.100 -0.008 0.000 0.920 264 G HN 0.457 nan 8.290 nan 0.000 0.715 265 V N 2.139 122.044 119.914 -0.015 0.000 2.455 265 V HA 0.231 4.351 4.120 0.000 0.000 0.273 265 V C -0.463 175.618 176.094 -0.023 0.000 1.045 265 V CA -0.764 61.526 62.300 -0.017 0.000 0.976 265 V CB 1.412 33.218 31.823 -0.028 0.000 0.993 265 V HN 0.006 nan 8.190 nan 0.000 0.475 266 P HA -0.113 nan 4.420 nan 0.000 0.215 266 P C 0.345 177.623 177.300 -0.036 0.000 1.163 266 P CA 1.384 64.481 63.100 -0.004 0.000 0.894 266 P CB 0.173 31.887 31.700 0.025 0.000 0.791 267 S N -2.692 112.964 115.700 -0.072 0.000 2.569 267 S HA 0.795 5.265 4.470 0.000 0.000 0.280 267 S C -1.163 173.224 174.600 -0.354 0.000 1.111 267 S CA -0.872 57.203 58.200 -0.208 0.000 0.887 267 S CB 2.333 65.415 63.200 -0.196 0.000 1.095 267 S HN 0.148 nan 8.310 nan 0.000 0.476 268 A N 1.985 124.505 122.820 -0.501 0.000 2.359 268 A HA 0.735 5.055 4.320 0.000 0.000 0.303 268 A C -1.048 176.196 177.584 -0.567 0.000 1.066 268 A CA -0.732 51.058 52.037 -0.412 0.000 0.730 268 A CB 0.799 19.683 19.000 -0.192 0.000 1.211 268 A HN 0.884 nan 8.150 nan 0.000 0.439 269 H N 2.935 121.973 119.070 -0.053 0.000 2.646 269 H HA 0.362 4.918 4.556 0.000 0.000 0.328 269 H C -0.937 174.363 175.328 -0.047 0.000 0.998 269 H CA -0.411 55.598 56.048 -0.066 0.000 1.225 269 H CB 1.443 31.147 29.762 -0.096 0.000 1.457 269 H HN 0.533 nan 8.280 nan 0.000 0.505 270 I N 5.821 126.416 120.570 0.042 0.000 2.316 270 I HA 0.048 4.218 4.170 0.000 0.000 0.286 270 I C 0.831 176.955 176.117 0.010 0.000 1.107 270 I CA -0.359 60.951 61.300 0.016 0.000 1.219 270 I CB 0.010 38.003 38.000 -0.012 0.000 1.455 270 I HN 0.396 nan 8.210 nan 0.000 0.498 271 I N 1.802 122.386 120.570 0.022 0.000 2.934 271 I HA 0.412 4.582 4.170 0.000 0.000 0.315 271 I C -0.287 175.833 176.117 0.005 0.000 0.997 271 I CA -0.359 60.943 61.300 0.003 0.000 1.184 271 I CB 1.343 39.342 38.000 -0.002 0.000 1.400 271 I HN 0.331 nan 8.210 nan 0.000 0.549 272 D N 2.075 122.475 120.400 -0.001 0.000 2.479 272 D HA 0.422 5.062 4.640 0.000 0.000 0.218 272 D C 1.339 177.647 176.300 0.014 0.000 1.131 272 D CA -0.096 53.905 54.000 0.002 0.000 0.916 272 D CB 0.545 41.343 40.800 -0.004 0.000 1.022 272 D HN 0.789 nan 8.370 nan 0.000 0.515 273 G N 3.159 111.972 108.800 0.021 0.000 2.537 273 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 273 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 273 G C 1.397 176.312 174.900 0.024 0.000 1.111 273 G CA 0.269 45.392 45.100 0.038 0.000 0.748 273 G HN 0.483 nan 8.290 nan 0.000 0.564 274 R N -0.615 119.889 120.500 0.007 0.000 2.280 274 R HA 0.072 4.412 4.340 0.000 0.000 0.207 274 R C 0.154 176.458 176.300 0.006 0.000 1.043 274 R CA -0.024 56.076 56.100 0.001 0.000 1.006 274 R CB 0.063 30.360 30.300 -0.006 0.000 0.885 274 R HN 0.254 nan 8.270 nan 0.000 0.467 275 V N 2.181 122.104 119.914 0.014 0.000 2.406 275 V HA 0.067 4.187 4.120 0.000 0.000 0.272 275 V C 0.413 176.519 176.094 0.021 0.000 1.043 275 V CA -0.438 61.872 62.300 0.017 0.000 0.915 275 V CB 1.405 33.238 31.823 0.016 0.000 0.988 275 V HN 0.133 nan 8.190 nan 0.000 0.466 276 T N 5.356 119.916 114.554 0.010 0.000 2.905 276 T HA 0.029 4.379 4.350 0.000 0.000 0.299 276 T C 0.748 175.463 174.700 0.026 0.000 1.024 276 T CA 0.431 62.508 62.100 -0.037 0.000 1.151 276 T CB -0.324 68.530 68.868 -0.024 0.000 0.987 276 T HN 0.882 nan 8.240 nan 0.000 0.535 277 H N -0.970 118.116 119.070 0.026 0.000 2.791 277 H HA -0.207 4.349 4.556 0.000 0.000 0.302 277 H C 1.798 177.109 175.328 -0.028 0.000 1.198 277 H CA 0.630 56.669 56.048 -0.015 0.000 1.145 277 H CB -2.060 27.675 29.762 -0.044 0.000 1.385 277 H HN 1.000 nan 8.280 nan 0.000 0.409 278 C N -2.537 116.809 119.300 0.076 0.000 2.413 278 C HA -0.086 4.374 4.460 0.000 0.000 0.277 278 C C 2.525 177.511 174.990 -0.006 0.000 1.265 278 C CA 0.619 59.660 59.018 0.037 0.000 1.752 278 C CB -1.306 26.464 27.740 0.050 0.000 1.998 278 C HN 0.385 nan 8.230 nan 0.000 0.489 279 V N 1.807 121.724 119.914 0.005 0.000 2.255 279 V HA -0.233 3.887 4.120 0.000 0.000 0.247 279 V C 2.879 178.875 176.094 -0.162 0.000 1.051 279 V CA 2.478 64.732 62.300 -0.077 0.000 1.018 279 V CB -0.844 30.919 31.823 -0.101 0.000 0.641 279 V HN 0.613 nan 8.190 nan 0.000 0.445 280 L N -0.209 120.944 121.223 -0.116 0.000 1.971 280 L HA -0.205 4.135 4.340 0.000 0.000 0.215 280 L C 2.543 179.367 176.870 -0.076 0.000 1.072 280 L CA 1.619 56.404 54.840 -0.092 0.000 0.758 280 L CB -0.906 41.046 42.059 -0.178 0.000 0.889 280 L HN 0.210 nan 8.230 nan 0.000 0.433 281 V N 0.044 119.918 119.914 -0.067 0.000 2.370 281 V HA -0.312 3.808 4.120 0.000 0.000 0.252 281 V C 2.514 178.510 176.094 -0.165 0.000 1.068 281 V CA 2.202 64.459 62.300 -0.072 0.000 1.061 281 V CB -0.582 31.216 31.823 -0.041 0.000 0.656 281 V HN 0.495 nan 8.190 nan 0.000 0.455 282 E N 0.181 120.240 120.200 -0.234 0.000 2.112 282 E HA -0.101 4.249 4.350 0.000 0.000 0.190 282 E C 1.953 178.196 176.600 -0.595 0.000 0.979 282 E CA 1.215 57.404 56.400 -0.353 0.000 0.814 282 E CB -0.236 29.279 29.700 -0.309 0.000 0.762 282 E HN 0.585 nan 8.360 nan 0.000 0.460 283 L N -0.896 119.899 121.223 -0.713 0.000 2.270 283 L HA 0.104 4.444 4.340 0.000 0.000 0.210 283 L C 0.609 176.734 176.870 -1.242 0.000 1.104 283 L CA 0.453 54.636 54.840 -1.096 0.000 0.804 283 L CB 0.047 41.300 42.059 -1.343 0.000 0.937 283 L HN 0.094 nan 8.230 nan 0.000 0.450 284 F N -1.779 117.997 119.950 -0.290 0.000 2.841 284 F HA 0.266 4.793 4.527 -0.000 0.000 0.358 284 F C 0.795 176.574 175.800 -0.035 0.000 1.261 284 F CA -0.186 57.761 58.000 -0.088 0.000 1.233 284 F CB 0.260 39.289 39.000 0.049 0.000 1.008 284 F HN -0.174 nan 8.300 nan 0.000 0.507 285 T N -3.324 111.172 114.554 -0.097 0.000 3.491 285 T HA 0.052 4.402 4.350 0.000 0.000 0.284 285 T C 0.330 175.017 174.700 -0.021 0.000 0.905 285 T CA 0.341 62.447 62.100 0.010 0.000 1.017 285 T CB 0.505 69.375 68.868 0.002 0.000 1.202 285 T HN 0.063 nan 8.240 nan 0.000 0.518 286 D N 1.357 121.672 120.400 -0.142 0.000 2.792 286 D HA -0.122 4.518 4.640 0.000 0.000 0.192 286 D C 0.635 176.906 176.300 -0.050 0.000 1.007 286 D CA 0.859 54.799 54.000 -0.100 0.000 1.020 286 D CB -1.447 39.344 40.800 -0.015 0.000 1.089 286 D HN 0.748 nan 8.370 nan 0.000 0.438 287 A N 0.568 123.367 122.820 -0.035 0.000 3.092 287 A HA 0.472 4.792 4.320 0.000 0.000 0.278 287 A C 1.972 179.539 177.584 -0.027 0.000 1.956 287 A CA 1.212 53.238 52.037 -0.019 0.000 1.501 287 A CB -1.235 17.760 19.000 -0.008 0.000 0.977 287 A HN 1.110 nan 8.150 nan 0.000 0.607 288 G N 1.532 110.316 108.800 -0.028 0.000 2.216 288 G HA2 -0.314 3.646 3.960 0.000 0.000 0.269 288 G HA3 -0.314 3.646 3.960 0.000 0.000 0.269 288 G C 0.502 175.379 174.900 -0.038 0.000 0.981 288 G CA 0.927 46.011 45.100 -0.028 0.000 0.658 288 G HN 1.069 nan 8.290 nan 0.000 0.539 289 T N 1.806 116.328 114.554 -0.052 0.000 2.775 289 T HA 0.490 4.840 4.350 0.000 0.000 0.281 289 T C 1.699 176.367 174.700 -0.053 0.000 0.908 289 T CA 0.752 62.821 62.100 -0.052 0.000 1.123 289 T CB 0.533 69.362 68.868 -0.065 0.000 0.879 289 T HN 1.771 nan 8.240 nan 0.000 0.547 290 G N 4.917 113.687 108.800 -0.051 0.000 2.551 290 G HA2 -0.272 3.688 3.960 0.000 0.000 0.383 290 G HA3 -0.272 3.688 3.960 0.000 0.000 0.383 290 G C 0.114 174.985 174.900 -0.049 0.000 1.370 290 G CA 0.275 45.338 45.100 -0.061 0.000 0.940 290 G HN 0.841 nan 8.290 nan 0.000 0.524 291 T N 0.148 114.676 114.554 -0.044 0.000 2.902 291 T HA 0.580 4.930 4.350 0.000 0.000 0.283 291 T C 0.150 174.850 174.700 0.000 0.000 1.009 291 T CA -0.211 61.871 62.100 -0.031 0.000 1.051 291 T CB 1.972 70.809 68.868 -0.052 0.000 0.999 291 T HN 0.674 nan 8.240 nan 0.000 0.474 292 K N 2.231 122.629 120.400 -0.004 0.000 2.449 292 K HA 0.496 4.816 4.320 0.000 0.000 0.257 292 K C -1.213 175.334 176.600 -0.088 0.000 0.989 292 K CA -0.603 55.669 56.287 -0.026 0.000 0.916 292 K CB 0.696 33.235 32.500 0.065 0.000 1.136 292 K HN 0.400 nan 8.250 nan 0.000 0.439 293 V N 4.915 124.741 119.914 -0.147 0.000 2.461 293 V HA 0.289 4.409 4.120 0.000 0.000 0.275 293 V C -0.097 175.929 176.094 -0.114 0.000 1.047 293 V CA -0.562 61.673 62.300 -0.108 0.000 0.955 293 V CB 1.113 32.876 31.823 -0.100 0.000 0.988 293 V HN 0.484 nan 8.190 nan 0.000 0.471 294 V N 4.584 124.458 119.914 -0.066 0.000 3.040 294 V HA 0.513 4.633 4.120 0.000 0.000 0.312 294 V C 0.133 176.210 176.094 -0.030 0.000 1.115 294 V CA -1.299 60.972 62.300 -0.048 0.000 0.998 294 V CB 2.276 34.085 31.823 -0.023 0.000 1.042 294 V HN 0.752 nan 8.190 nan 0.000 0.433 295 R N 1.449 121.936 120.500 -0.022 0.000 2.480 295 R HA 0.277 4.617 4.340 0.000 0.000 0.303 295 R C 0.726 177.022 176.300 -0.007 0.000 0.985 295 R CA 0.863 56.955 56.100 -0.014 0.000 1.051 295 R CB 0.035 30.331 30.300 -0.008 0.000 0.935 295 R HN 1.037 nan 8.270 nan 0.000 0.410 296 G N 1.553 110.348 108.800 -0.007 0.000 2.607 296 G HA2 0.153 4.113 3.960 0.000 0.000 0.162 296 G HA3 0.153 4.113 3.960 0.000 0.000 0.162 296 G C -0.616 174.283 174.900 -0.002 0.000 1.583 296 G CA -0.082 45.016 45.100 -0.003 0.000 0.779 296 G HN 0.497 nan 8.290 nan 0.000 0.747 297 E N 0.000 120.198 120.200 -0.004 0.000 2.725 297 E HA 0.000 4.350 4.350 0.000 0.000 0.291 297 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 297 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 297 E HN 0.000 nan 8.360 nan 0.000 0.440