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 1bsk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.029 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 V N 3.088 123.019 119.914 0.029 0.000 2.617 2 V HA 0.138 4.258 4.120 -0.000 0.000 0.304 2 V C 0.347 176.444 176.094 0.005 0.000 1.040 2 V CA 0.310 62.624 62.300 0.023 0.000 1.149 2 V CB -0.183 31.655 31.823 0.026 0.000 0.914 2 V HN 0.741 nan 8.190 nan 0.000 0.487 3 L N 3.924 125.142 121.223 -0.007 0.000 2.332 3 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 3 L C 0.200 177.050 176.870 -0.033 0.000 1.016 3 L CA -0.568 54.257 54.840 -0.025 0.000 0.809 3 L CB 1.397 43.431 42.059 -0.040 0.000 1.280 3 L HN 0.613 nan 8.230 nan 0.000 0.447 4 Q N 1.093 120.865 119.800 -0.047 0.000 2.279 4 Q HA 0.340 4.680 4.340 -0.000 0.000 0.256 4 Q C -1.343 174.602 176.000 -0.092 0.000 0.937 4 Q CA -0.549 55.215 55.803 -0.065 0.000 0.933 4 Q CB 1.616 30.312 28.738 -0.069 0.000 1.189 4 Q HN 0.411 nan 8.270 nan 0.000 0.417 5 V N 6.015 125.868 119.914 -0.103 0.000 2.432 5 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 5 V C 0.313 176.261 176.094 -0.244 0.000 1.043 5 V CA -0.501 61.733 62.300 -0.110 0.000 0.925 5 V CB 1.004 32.819 31.823 -0.013 0.000 0.985 5 V HN 0.741 nan 8.190 nan 0.000 0.466 6 L N 5.569 126.691 121.223 -0.167 0.000 2.397 6 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 6 L C 0.061 176.887 176.870 -0.072 0.000 1.148 6 L CA -0.286 54.448 54.840 -0.177 0.000 0.825 6 L CB 0.167 42.188 42.059 -0.064 0.000 1.117 6 L HN 0.622 nan 8.230 nan 0.000 0.456 7 H N 1.883 120.965 119.070 0.020 0.000 2.710 7 H HA 0.502 5.057 4.556 -0.000 0.000 0.361 7 H C -0.154 175.187 175.328 0.021 0.000 1.175 7 H CA -1.013 55.051 56.048 0.027 0.000 1.206 7 H CB 1.841 31.618 29.762 0.025 0.000 1.750 7 H HN 0.520 nan 8.280 nan 0.000 0.553 8 I N 0.414 121.078 120.570 0.157 0.000 2.662 8 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 8 I C -2.317 173.843 176.117 0.071 0.000 1.046 8 I CA -1.920 59.425 61.300 0.075 0.000 1.361 8 I CB 1.124 39.139 38.000 0.024 0.000 1.429 8 I HN 0.209 nan 8.210 nan 0.000 0.558 9 P HA 0.322 nan 4.420 nan 0.000 0.296 9 P C -1.528 175.790 177.300 0.029 0.000 1.306 9 P CA 0.013 63.127 63.100 0.025 0.000 0.818 9 P CB 1.490 33.196 31.700 0.010 0.000 0.969 10 D N 2.748 123.164 120.400 0.027 0.000 2.861 10 D HA -0.015 4.625 4.640 -0.000 0.000 0.216 10 D C 0.980 177.292 176.300 0.020 0.000 1.323 10 D CA -0.231 53.783 54.000 0.022 0.000 0.917 10 D CB 1.686 42.501 40.800 0.026 0.000 1.582 10 D HN 0.363 nan 8.370 nan 0.000 0.576 11 E N 4.113 124.318 120.200 0.010 0.000 2.265 11 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 11 E C 0.851 177.456 176.600 0.008 0.000 0.996 11 E CA 0.651 57.052 56.400 0.002 0.000 0.832 11 E CB -0.021 29.673 29.700 -0.011 0.000 0.756 11 E HN 0.491 nan 8.360 nan 0.000 0.491 12 R N 0.229 120.745 120.500 0.027 0.000 2.152 12 R HA 0.030 4.370 4.340 -0.000 0.000 0.232 12 R C 2.475 178.842 176.300 0.112 0.000 1.117 12 R CA 1.078 57.219 56.100 0.069 0.000 0.981 12 R CB -0.330 30.036 30.300 0.110 0.000 0.870 12 R HN 0.223 nan 8.270 nan 0.000 0.451 13 L N 0.424 121.694 121.223 0.078 0.000 2.551 13 L HA -0.058 4.282 4.340 -0.000 0.000 0.228 13 L C 1.661 178.582 176.870 0.084 0.000 1.153 13 L CA 0.835 55.730 54.840 0.090 0.000 0.851 13 L CB -0.016 42.094 42.059 0.086 0.000 0.959 13 L HN 0.099 nan 8.230 nan 0.000 0.451 14 R N -0.427 120.100 120.500 0.045 0.000 2.397 14 R HA 0.164 4.504 4.340 -0.000 0.000 0.241 14 R C 0.094 176.394 176.300 0.000 0.000 0.914 14 R CA -0.130 55.981 56.100 0.019 0.000 1.071 14 R CB 0.227 30.523 30.300 -0.006 0.000 1.116 14 R HN 0.199 nan 8.270 nan 0.000 0.524 15 K N 1.944 122.340 120.400 -0.006 0.000 2.297 15 K HA 0.181 4.501 4.320 -0.000 0.000 0.286 15 K C -0.168 176.431 176.600 -0.002 0.000 1.053 15 K CA -0.207 56.037 56.287 -0.072 0.000 0.940 15 K CB 1.853 34.181 32.500 -0.287 0.000 1.019 15 K HN -0.189 nan 8.250 nan 0.000 0.475 16 V N 3.615 123.520 119.914 -0.014 0.000 2.485 16 V HA 0.005 4.125 4.120 -0.000 0.000 0.287 16 V C 0.588 176.705 176.094 0.038 0.000 1.022 16 V CA -0.222 62.087 62.300 0.016 0.000 1.067 16 V CB 0.598 32.421 31.823 0.000 0.000 0.967 16 V HN 0.851 nan 8.190 nan 0.000 0.479 17 A N 6.614 129.479 122.820 0.074 0.000 2.407 17 A HA 0.432 4.752 4.320 -0.000 0.000 0.248 17 A C 0.320 177.937 177.584 0.056 0.000 1.082 17 A CA -0.349 51.745 52.037 0.095 0.000 0.785 17 A CB 0.260 19.311 19.000 0.084 0.000 1.020 17 A HN 0.844 nan 8.150 nan 0.000 0.489 18 K N 2.185 122.619 120.400 0.057 0.000 2.087 18 K HA 0.431 4.751 4.320 -0.000 0.000 0.255 18 K C -2.589 174.027 176.600 0.028 0.000 0.988 18 K CA -1.797 54.511 56.287 0.035 0.000 0.915 18 K CB 0.853 33.373 32.500 0.033 0.000 1.043 18 K HN 0.513 nan 8.250 nan 0.000 0.457 19 P HA 0.008 nan 4.420 nan 0.000 0.276 19 P C -0.325 176.985 177.300 0.017 0.000 1.230 19 P CA -0.268 62.841 63.100 0.016 0.000 0.776 19 P CB 0.652 32.359 31.700 0.011 0.000 0.888 20 V N 4.853 124.777 119.914 0.017 0.000 2.485 20 V HA -0.042 4.077 4.120 -0.000 0.000 0.287 20 V C 1.880 177.984 176.094 0.017 0.000 1.022 20 V CA 0.578 62.889 62.300 0.018 0.000 1.067 20 V CB 0.006 31.841 31.823 0.020 0.000 0.967 20 V HN 0.558 nan 8.190 nan 0.000 0.479 21 E N 3.240 123.450 120.200 0.016 0.000 2.072 21 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 21 E C 0.817 177.427 176.600 0.016 0.000 0.982 21 E CA 0.747 57.156 56.400 0.015 0.000 0.803 21 E CB 0.392 30.100 29.700 0.013 0.000 0.755 21 E HN 0.848 nan 8.360 nan 0.000 0.453 22 E N 0.060 120.271 120.200 0.018 0.000 2.311 22 E HA 0.237 4.587 4.350 -0.000 0.000 0.281 22 E C -1.372 175.242 176.600 0.022 0.000 0.905 22 E CA -0.304 56.107 56.400 0.020 0.000 0.778 22 E CB 1.924 31.634 29.700 0.017 0.000 1.240 22 E HN -0.253 nan 8.360 nan 0.000 0.410 23 V N 5.261 125.192 119.914 0.027 0.000 2.427 23 V HA 0.233 4.353 4.120 -0.000 0.000 0.268 23 V C 0.203 176.313 176.094 0.028 0.000 1.046 23 V CA -0.055 62.264 62.300 0.031 0.000 0.970 23 V CB 0.013 31.860 31.823 0.041 0.000 1.001 23 V HN 0.734 nan 8.190 nan 0.000 0.476 24 N N 4.445 123.161 118.700 0.025 0.000 3.550 24 N HA 0.584 5.324 4.740 -0.000 0.000 0.345 24 N C 0.841 176.365 175.510 0.023 0.000 1.647 24 N CA -0.158 52.905 53.050 0.022 0.000 0.737 24 N CB 0.844 39.342 38.487 0.018 0.000 2.178 24 N HN 0.319 nan 8.380 nan 0.000 0.638 25 A N -0.549 122.283 122.820 0.019 0.000 1.902 25 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 25 A C 1.925 179.521 177.584 0.020 0.000 1.181 25 A CA 2.198 54.246 52.037 0.019 0.000 0.623 25 A CB -1.132 17.877 19.000 0.016 0.000 0.818 25 A HN 0.748 nan 8.150 nan 0.000 0.443 26 E N 0.358 120.568 120.200 0.017 0.000 2.017 26 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 26 E C 1.820 178.429 176.600 0.016 0.000 0.997 26 E CA 1.263 57.672 56.400 0.014 0.000 0.804 26 E CB -0.360 29.346 29.700 0.011 0.000 0.757 26 E HN 0.426 nan 8.360 nan 0.000 0.448 27 I N 0.991 121.571 120.570 0.018 0.000 2.194 27 I HA -0.306 3.863 4.170 -0.000 0.000 0.246 27 I C 2.332 178.466 176.117 0.028 0.000 1.093 27 I CA 1.610 62.921 61.300 0.019 0.000 1.355 27 I CB -1.226 36.788 38.000 0.023 0.000 1.046 27 I HN 0.327 nan 8.210 nan 0.000 0.413 28 Q N -0.394 119.427 119.800 0.036 0.000 2.167 28 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 28 Q C 2.371 178.403 176.000 0.053 0.000 0.970 28 Q CA 0.881 56.714 55.803 0.050 0.000 0.855 28 Q CB -0.139 28.627 28.738 0.046 0.000 0.911 28 Q HN 0.411 nan 8.270 nan 0.000 0.438 29 R N 0.902 121.424 120.500 0.038 0.000 2.075 29 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 29 R C 2.030 178.352 176.300 0.036 0.000 1.126 29 R CA 1.090 57.212 56.100 0.036 0.000 0.963 29 R CB -0.160 30.154 30.300 0.024 0.000 0.858 29 R HN 0.261 nan 8.270 nan 0.000 0.435 30 I N 0.542 121.125 120.570 0.021 0.000 2.226 30 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 30 I C 2.352 178.473 176.117 0.006 0.000 1.100 30 I CA 1.063 62.364 61.300 0.002 0.000 1.374 30 I CB -0.258 37.734 38.000 -0.014 0.000 1.057 30 I HN 0.022 nan 8.210 nan 0.000 0.413 31 V N 0.990 120.923 119.914 0.031 0.000 2.287 31 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 31 V C 2.090 178.286 176.094 0.171 0.000 1.053 31 V CA 2.153 64.487 62.300 0.056 0.000 1.027 31 V CB -0.679 31.217 31.823 0.122 0.000 0.646 31 V HN 0.430 nan 8.190 nan 0.000 0.447 32 D N -0.332 120.182 120.400 0.189 0.000 2.144 32 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 32 D C 1.892 178.299 176.300 0.179 0.000 0.978 32 D CA 1.247 55.388 54.000 0.234 0.000 0.833 32 D CB -0.344 40.539 40.800 0.139 0.000 0.961 32 D HN 0.412 nan 8.370 nan 0.000 0.470 33 D N 0.215 120.671 120.400 0.093 0.000 2.144 33 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 33 D C 2.177 178.498 176.300 0.035 0.000 0.984 33 D CA 0.638 54.671 54.000 0.056 0.000 0.834 33 D CB -0.181 40.631 40.800 0.020 0.000 0.955 33 D HN 0.222 nan 8.370 nan 0.000 0.465 34 M N -0.812 118.779 119.600 -0.014 0.000 2.132 34 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 34 M C 1.840 178.061 176.300 -0.130 0.000 1.065 34 M CA 0.997 56.228 55.300 -0.115 0.000 1.122 34 M CB -0.197 32.271 32.600 -0.219 0.000 1.365 34 M HN -0.038 nan 8.290 nan 0.000 0.411 35 F N 0.601 120.523 119.950 -0.046 0.000 2.146 35 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 35 F C 2.488 178.287 175.800 -0.002 0.000 1.096 35 F CA 1.526 59.471 58.000 -0.092 0.000 1.275 35 F CB -0.521 38.517 39.000 0.063 0.000 1.008 35 F HN 0.212 nan 8.300 nan 0.000 0.480 36 E N -0.430 119.937 120.200 0.277 0.000 2.077 36 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 36 E C 2.010 178.694 176.600 0.141 0.000 0.989 36 E CA 1.770 58.308 56.400 0.229 0.000 0.800 36 E CB -0.020 29.770 29.700 0.150 0.000 0.746 36 E HN 0.309 nan 8.360 nan 0.000 0.452 37 T N 1.115 115.706 114.554 0.062 0.000 2.737 37 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 37 T C 1.806 176.506 174.700 -0.000 0.000 1.038 37 T CA 1.304 63.416 62.100 0.020 0.000 1.144 37 T CB -0.185 68.671 68.868 -0.019 0.000 0.866 37 T HN 0.231 nan 8.240 nan 0.000 0.434 38 M N -0.005 119.552 119.600 -0.071 0.000 2.086 38 M HA -0.137 4.342 4.480 -0.000 0.000 0.261 38 M C 1.894 178.143 176.300 -0.085 0.000 1.067 38 M CA 1.796 57.014 55.300 -0.137 0.000 1.116 38 M CB -0.274 32.159 32.600 -0.278 0.000 1.348 38 M HN 0.233 nan 8.290 nan 0.000 0.407 39 Y N 0.337 120.685 120.300 0.080 0.000 2.181 39 Y HA -0.092 4.457 4.550 -0.000 0.000 0.288 39 Y C 2.727 178.652 175.900 0.042 0.000 1.146 39 Y CA 1.397 59.536 58.100 0.066 0.000 1.164 39 Y CB -1.363 37.141 38.460 0.072 0.000 0.982 39 Y HN 0.379 nan 8.280 nan 0.000 0.515 40 A N 0.261 123.189 122.820 0.180 0.000 1.917 40 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 40 A C 1.913 179.544 177.584 0.079 0.000 1.182 40 A CA 1.973 54.075 52.037 0.109 0.000 0.633 40 A CB -0.437 18.612 19.000 0.082 0.000 0.819 40 A HN 0.428 nan 8.150 nan 0.000 0.448 41 E N -0.520 119.719 120.200 0.064 0.000 2.479 41 E HA 0.054 4.403 4.350 -0.000 0.000 0.193 41 E C -0.393 176.234 176.600 0.046 0.000 1.049 41 E CA 0.421 56.850 56.400 0.048 0.000 0.870 41 E CB -0.136 29.586 29.700 0.037 0.000 0.944 41 E HN 0.729 nan 8.360 nan 0.000 0.492 42 E N -0.210 120.029 120.200 0.064 0.000 2.637 42 E HA -0.156 4.194 4.350 -0.000 0.000 0.265 42 E C 0.411 177.029 176.600 0.030 0.000 1.073 42 E CA 0.480 56.918 56.400 0.063 0.000 0.778 42 E CB -1.670 28.060 29.700 0.050 0.000 1.362 42 E HN 0.295 nan 8.360 nan 0.000 0.413 43 G N 0.747 109.548 108.800 0.003 0.000 2.476 43 G HA2 0.490 4.450 3.960 -0.000 0.000 0.286 43 G HA3 0.490 4.450 3.960 -0.000 0.000 0.286 43 G C 0.913 175.784 174.900 -0.048 0.000 1.177 43 G CA -0.200 44.881 45.100 -0.030 0.000 0.870 43 G HN 0.281 nan 8.290 nan 0.000 0.528 44 I N -1.218 119.318 120.570 -0.057 0.000 3.883 44 I HA 0.486 4.656 4.170 -0.000 0.000 0.326 44 I C 0.644 176.722 176.117 -0.065 0.000 1.283 44 I CA 0.069 61.342 61.300 -0.046 0.000 1.161 44 I CB 0.145 38.124 38.000 -0.035 0.000 1.012 44 I HN 0.502 nan 8.210 nan 0.000 0.421 45 G N 1.272 110.018 108.800 -0.091 0.000 2.608 45 G HA2 0.623 4.582 3.960 -0.000 0.000 0.291 45 G HA3 0.623 4.582 3.960 -0.000 0.000 0.291 45 G C -2.164 172.675 174.900 -0.102 0.000 1.425 45 G CA -0.612 44.433 45.100 -0.092 0.000 0.787 45 G HN 0.104 nan 8.290 nan 0.000 0.484 46 L N -0.050 121.106 121.223 -0.113 0.000 2.751 46 L HA 0.734 5.074 4.340 -0.000 0.000 0.261 46 L C -0.255 176.541 176.870 -0.123 0.000 0.927 46 L CA -0.204 54.562 54.840 -0.123 0.000 0.968 46 L CB 1.498 43.447 42.059 -0.182 0.000 1.432 46 L HN 1.317 nan 8.230 nan 0.000 0.439 47 A N 3.386 126.138 122.820 -0.114 0.000 2.310 47 A HA 0.738 5.058 4.320 -0.000 0.000 0.299 47 A C 1.211 178.708 177.584 -0.146 0.000 1.147 47 A CA 0.096 52.077 52.037 -0.095 0.000 0.818 47 A CB 1.272 20.260 19.000 -0.020 0.000 1.096 47 A HN 1.352 nan 8.150 nan 0.000 0.495 48 A N 1.934 124.686 122.820 -0.112 0.000 1.986 48 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 48 A C 2.027 179.514 177.584 -0.162 0.000 1.171 48 A CA 2.630 54.589 52.037 -0.130 0.000 0.640 48 A CB -1.141 17.797 19.000 -0.103 0.000 0.811 48 A HN 0.832 nan 8.150 nan 0.000 0.451 49 T N 0.146 114.625 114.554 -0.124 0.000 2.803 49 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 49 T C 1.922 176.543 174.700 -0.132 0.000 1.052 49 T CA 1.764 63.804 62.100 -0.100 0.000 1.136 49 T CB -0.289 68.595 68.868 0.027 0.000 0.864 49 T HN 0.696 nan 8.240 nan 0.000 0.467 50 Q N 0.615 120.295 119.800 -0.200 0.000 2.170 50 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 50 Q C 2.198 178.116 176.000 -0.136 0.000 0.976 50 Q CA 1.164 56.854 55.803 -0.188 0.000 0.858 50 Q CB -0.231 28.349 28.738 -0.264 0.000 0.907 50 Q HN 0.595 nan 8.270 nan 0.000 0.433 51 V N -2.471 117.353 119.914 -0.150 0.000 3.249 51 V HA 0.172 4.292 4.120 -0.000 0.000 0.338 51 V C -0.195 175.807 176.094 -0.154 0.000 1.363 51 V CA 0.338 62.560 62.300 -0.131 0.000 1.205 51 V CB -0.201 31.552 31.823 -0.116 0.000 1.164 51 V HN 0.251 nan 8.190 nan 0.000 0.458 52 D N 0.251 120.530 120.400 -0.201 0.000 2.800 52 D HA -0.210 4.430 4.640 -0.000 0.000 0.232 52 D C -0.364 175.646 176.300 -0.484 0.000 1.137 52 D CA 0.958 54.781 54.000 -0.295 0.000 0.718 52 D CB -1.464 39.269 40.800 -0.111 0.000 1.084 52 D HN 0.703 nan 8.370 nan 0.000 0.432 53 I N 1.068 121.323 120.570 -0.525 0.000 2.439 53 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 53 I C -0.011 175.840 176.117 -0.443 0.000 1.023 53 I CA -0.846 60.220 61.300 -0.391 0.000 1.100 53 I CB 1.286 39.172 38.000 -0.189 0.000 1.238 53 I HN 0.036 nan 8.210 nan 0.000 0.445 54 H N 5.420 124.481 119.070 -0.016 0.000 2.799 54 H HA 0.333 4.889 4.556 -0.000 0.000 0.225 54 H C -0.584 174.739 175.328 -0.007 0.000 1.904 54 H CA -0.053 55.988 56.048 -0.011 0.000 1.344 54 H CB -0.047 29.709 29.762 -0.009 0.000 1.744 54 H HN 0.475 nan 8.280 nan 0.000 0.542 55 Q N 0.707 120.525 119.800 0.030 0.000 2.421 55 Q HA 0.370 4.710 4.340 -0.000 0.000 0.280 55 Q C -0.270 175.738 176.000 0.014 0.000 1.085 55 Q CA -1.147 54.671 55.803 0.025 0.000 0.807 55 Q CB 2.496 31.238 28.738 0.007 0.000 1.405 55 Q HN 0.506 nan 8.270 nan 0.000 0.419 56 R N 1.751 122.262 120.500 0.019 0.000 2.605 56 R HA 0.270 4.610 4.340 -0.000 0.000 0.271 56 R C -0.484 175.821 176.300 0.008 0.000 1.418 56 R CA 0.471 56.580 56.100 0.016 0.000 1.102 56 R CB -0.665 29.646 30.300 0.018 0.000 1.131 56 R HN 0.365 nan 8.270 nan 0.000 0.554 57 I N 3.437 124.003 120.570 -0.007 0.000 2.569 57 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 57 I C -0.316 175.774 176.117 -0.043 0.000 1.088 57 I CA -0.796 60.492 61.300 -0.021 0.000 1.047 57 I CB 2.115 40.093 38.000 -0.037 0.000 1.237 57 I HN 0.284 nan 8.210 nan 0.000 0.421 58 I N 5.883 126.425 120.570 -0.047 0.000 2.686 58 I HA 0.557 4.727 4.170 -0.000 0.000 0.295 58 I C -0.825 175.204 176.117 -0.146 0.000 1.114 58 I CA -1.093 60.164 61.300 -0.073 0.000 1.038 58 I CB 2.598 40.593 38.000 -0.007 0.000 1.238 58 I HN 0.297 nan 8.210 nan 0.000 0.420 59 V N 3.701 123.451 119.914 -0.275 0.000 2.735 59 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 59 V C -0.741 175.184 176.094 -0.281 0.000 1.061 59 V CA -0.502 61.483 62.300 -0.526 0.000 0.913 59 V CB 2.216 33.273 31.823 -1.277 0.000 1.005 59 V HN 0.626 nan 8.190 nan 0.000 0.428 60 I N 2.139 122.665 120.570 -0.074 0.000 2.913 60 I HA 0.640 4.810 4.170 -0.000 0.000 0.302 60 I C -1.780 174.431 176.117 0.157 0.000 1.246 60 I CA -0.237 61.079 61.300 0.027 0.000 1.010 60 I CB 2.659 40.690 38.000 0.052 0.000 1.259 60 I HN 0.759 nan 8.210 nan 0.000 0.434 61 D N 3.474 123.934 120.400 0.100 0.000 2.318 61 D HA 0.211 4.851 4.640 -0.000 0.000 0.233 61 D C -0.124 176.231 176.300 0.092 0.000 1.348 61 D CA -0.187 53.900 54.000 0.144 0.000 0.983 61 D CB 1.738 42.692 40.800 0.257 0.000 1.416 61 D HN 0.303 nan 8.370 nan 0.000 0.558 62 V N 1.283 121.239 119.914 0.071 0.000 3.514 62 V HA 0.325 4.445 4.120 -0.000 0.000 0.301 62 V C 0.731 176.851 176.094 0.043 0.000 1.346 62 V CA 0.116 62.442 62.300 0.044 0.000 1.156 62 V CB -0.555 31.285 31.823 0.029 0.000 1.029 62 V HN 0.407 nan 8.190 nan 0.000 0.428 63 S N -0.485 115.250 115.700 0.059 0.000 2.610 63 S HA 0.410 4.880 4.470 -0.000 0.000 0.273 63 S C 0.801 175.425 174.600 0.041 0.000 1.274 63 S CA -0.383 57.843 58.200 0.044 0.000 1.023 63 S CB 1.726 64.953 63.200 0.045 0.000 0.962 63 S HN 0.327 nan 8.310 nan 0.000 0.523 64 E N 1.532 121.747 120.200 0.025 0.000 2.072 64 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 64 E C 1.198 177.809 176.600 0.018 0.000 0.982 64 E CA 0.954 57.365 56.400 0.019 0.000 0.803 64 E CB -0.457 29.249 29.700 0.010 0.000 0.755 64 E HN 0.676 nan 8.360 nan 0.000 0.453 65 N N 1.108 119.814 118.700 0.010 0.000 2.571 65 N HA -0.061 4.679 4.740 -0.000 0.000 0.189 65 N C -0.219 175.286 175.510 -0.008 0.000 1.154 65 N CA 0.170 53.218 53.050 -0.003 0.000 0.907 65 N CB -0.028 38.451 38.487 -0.013 0.000 0.977 65 N HN 0.137 nan 8.380 nan 0.000 0.449 66 R N 0.933 121.449 120.500 0.028 0.000 3.322 66 R HA -0.163 4.177 4.340 -0.000 0.000 0.253 66 R C -0.894 175.387 176.300 -0.032 0.000 0.987 66 R CA 1.069 57.207 56.100 0.064 0.000 0.666 66 R CB -2.178 28.165 30.300 0.072 0.000 1.072 66 R HN 0.428 nan 8.270 nan 0.000 0.447 67 D N -1.383 119.006 120.400 -0.018 0.000 2.651 67 D HA 0.085 4.725 4.640 -0.000 0.000 0.280 67 D C -0.325 175.955 176.300 -0.032 0.000 1.496 67 D CA -0.354 53.602 54.000 -0.073 0.000 0.792 67 D CB 0.294 41.040 40.800 -0.090 0.000 1.144 67 D HN 0.370 nan 8.370 nan 0.000 0.470 68 E N 1.069 121.286 120.200 0.028 0.000 2.376 68 E HA 0.314 4.664 4.350 -0.000 0.000 0.236 68 E C -0.516 176.123 176.600 0.066 0.000 0.962 68 E CA -0.568 55.847 56.400 0.025 0.000 0.768 68 E CB 1.281 30.997 29.700 0.027 0.000 1.236 68 E HN 0.004 nan 8.360 nan 0.000 0.431 69 R N 2.060 122.563 120.500 0.006 0.000 2.351 69 R HA 0.207 4.547 4.340 -0.000 0.000 0.318 69 R C -0.513 175.870 176.300 0.138 0.000 1.055 69 R CA -0.315 55.795 56.100 0.017 0.000 0.968 69 R CB 0.358 30.428 30.300 -0.383 0.000 0.974 69 R HN 0.229 nan 8.270 nan 0.000 0.439 70 L N 4.190 125.588 121.223 0.291 0.000 2.333 70 L HA 0.415 4.755 4.340 -0.000 0.000 0.280 70 L C -1.084 175.952 176.870 0.277 0.000 1.004 70 L CA -0.605 54.360 54.840 0.208 0.000 0.820 70 L CB 2.058 44.210 42.059 0.155 0.000 1.247 70 L HN 0.284 nan 8.230 nan 0.000 0.416 71 V N 6.545 126.593 119.914 0.222 0.000 2.487 71 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 71 V C -0.446 175.796 176.094 0.247 0.000 1.028 71 V CA -0.483 61.937 62.300 0.199 0.000 0.860 71 V CB 1.809 33.763 31.823 0.217 0.000 0.991 71 V HN 0.575 nan 8.190 nan 0.000 0.427 72 L N 6.599 127.926 121.223 0.174 0.000 2.353 72 L HA 0.591 4.931 4.340 -0.000 0.000 0.270 72 L C -0.653 176.273 176.870 0.093 0.000 1.003 72 L CA -0.186 54.760 54.840 0.176 0.000 0.862 72 L CB 1.378 43.507 42.059 0.115 0.000 1.221 72 L HN 0.462 nan 8.230 nan 0.000 0.430 73 I N 3.850 124.484 120.570 0.107 0.000 2.336 73 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 73 I C -0.006 176.132 176.117 0.034 0.000 0.991 73 I CA -0.448 60.889 61.300 0.061 0.000 1.227 73 I CB 1.114 39.157 38.000 0.071 0.000 1.366 73 I HN 0.629 nan 8.210 nan 0.000 0.466 74 N N 3.977 122.687 118.700 0.017 0.000 2.756 74 N HA -0.112 4.628 4.740 -0.000 0.000 0.248 74 N C -2.338 173.160 175.510 -0.020 0.000 1.062 74 N CA 0.200 53.251 53.050 0.002 0.000 0.696 74 N CB -1.319 37.169 38.487 0.003 0.000 0.946 74 N HN 0.409 nan 8.380 nan 0.000 0.548 75 P HA 0.107 nan 4.420 nan 0.000 0.270 75 P C -0.196 177.079 177.300 -0.042 0.000 1.227 75 P CA 0.587 63.658 63.100 -0.047 0.000 0.788 75 P CB 0.900 32.587 31.700 -0.022 0.000 0.926 76 E N 0.812 120.976 120.200 -0.060 0.000 2.307 76 E HA 0.332 4.682 4.350 -0.000 0.000 0.280 76 E C -1.612 174.960 176.600 -0.047 0.000 0.900 76 E CA -0.803 55.570 56.400 -0.045 0.000 0.790 76 E CB 1.237 30.906 29.700 -0.051 0.000 1.261 76 E HN 0.219 nan 8.360 nan 0.000 0.405 77 L N 5.420 126.626 121.223 -0.027 0.000 2.331 77 L HA 0.290 4.630 4.340 -0.000 0.000 0.278 77 L C 0.029 176.886 176.870 -0.022 0.000 1.106 77 L CA 0.356 55.183 54.840 -0.022 0.000 0.824 77 L CB 0.761 42.815 42.059 -0.008 0.000 1.142 77 L HN 0.811 nan 8.230 nan 0.000 0.443 78 L N 2.558 123.767 121.223 -0.024 0.000 2.547 78 L HA 0.404 4.744 4.340 -0.000 0.000 0.218 78 L C 0.156 177.019 176.870 -0.012 0.000 1.048 78 L CA 0.026 54.854 54.840 -0.020 0.000 0.859 78 L CB 0.149 42.193 42.059 -0.026 0.000 1.128 78 L HN 0.592 nan 8.230 nan 0.000 0.483 79 E N 0.335 120.529 120.200 -0.009 0.000 2.413 79 E HA 0.517 4.867 4.350 -0.000 0.000 0.277 79 E C -1.347 175.253 176.600 -0.002 0.000 0.958 79 E CA -0.848 55.550 56.400 -0.004 0.000 0.779 79 E CB 2.739 32.438 29.700 -0.003 0.000 1.278 79 E HN -0.007 nan 8.360 nan 0.000 0.456 80 K N -0.525 119.876 120.400 0.001 0.000 2.572 80 K HA 0.678 4.998 4.320 -0.000 0.000 0.263 80 K C -1.462 175.140 176.600 0.003 0.000 0.932 80 K CA -0.771 55.518 56.287 0.002 0.000 0.838 80 K CB 1.888 34.390 32.500 0.004 0.000 1.366 80 K HN 0.616 nan 8.250 nan 0.000 0.425 81 S N 0.319 116.020 115.700 0.002 0.000 2.611 81 S HA 0.848 5.318 4.470 -0.000 0.000 0.268 81 S C 0.092 174.692 174.600 -0.000 0.000 1.156 81 S CA -0.346 57.855 58.200 0.002 0.000 0.817 81 S CB 0.923 64.124 63.200 0.002 0.000 1.122 81 S HN 1.902 nan 8.310 nan 0.000 0.466 82 G N 0.241 109.041 108.800 -0.000 0.000 2.829 82 G HA2 0.235 4.195 3.960 -0.000 0.000 0.628 82 G HA3 0.235 4.195 3.960 -0.000 0.000 0.628 82 G C -0.942 173.955 174.900 -0.005 0.000 1.412 82 G CA 0.188 45.286 45.100 -0.002 0.000 0.864 82 G HN 1.140 nan 8.290 nan 0.000 0.544 83 E N -1.139 119.057 120.200 -0.007 0.000 2.317 83 E HA 0.842 5.192 4.350 -0.000 0.000 0.270 83 E C 0.055 176.646 176.600 -0.016 0.000 0.885 83 E CA 0.274 56.667 56.400 -0.012 0.000 0.760 83 E CB 2.278 31.973 29.700 -0.008 0.000 1.227 83 E HN 1.023 nan 8.360 nan 0.000 0.434 84 T N 0.807 115.346 114.554 -0.024 0.000 2.661 84 T HA 0.851 5.201 4.350 -0.000 0.000 0.305 84 T C -1.440 173.236 174.700 -0.040 0.000 1.441 84 T CA -0.066 62.018 62.100 -0.028 0.000 0.999 84 T CB 1.076 69.930 68.868 -0.024 0.000 1.650 84 T HN 0.726 nan 8.240 nan 0.000 0.489 85 G N 0.558 109.332 108.800 -0.043 0.000 2.442 85 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 85 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 85 G C -1.739 173.127 174.900 -0.057 0.000 1.564 85 G CA -0.110 44.955 45.100 -0.058 0.000 0.828 85 G HN 1.262 nan 8.290 nan 0.000 0.571 86 I N -2.861 117.664 120.570 -0.075 0.000 3.093 86 I HA 0.635 4.805 4.170 -0.000 0.000 0.308 86 I C -0.667 175.387 176.117 -0.106 0.000 1.303 86 I CA -1.275 59.978 61.300 -0.078 0.000 0.975 86 I CB 2.407 40.360 38.000 -0.079 0.000 1.286 86 I HN 0.350 nan 8.210 nan 0.000 0.459 87 E N 3.053 123.193 120.200 -0.099 0.000 1.795 87 E HA 0.146 4.496 4.350 -0.000 0.000 0.261 87 E C -0.725 175.761 176.600 -0.191 0.000 1.238 87 E CA 0.100 56.427 56.400 -0.122 0.000 1.001 87 E CB 0.111 29.764 29.700 -0.080 0.000 1.065 87 E HN 0.518 nan 8.360 nan 0.000 0.418 88 E N 0.856 120.874 120.200 -0.304 0.000 2.390 88 E HA 0.366 4.715 4.350 -0.000 0.000 0.261 88 E C 0.357 176.609 176.600 -0.580 0.000 1.076 88 E CA -0.232 55.910 56.400 -0.430 0.000 0.905 88 E CB 1.089 30.497 29.700 -0.486 0.000 0.984 88 E HN 0.434 nan 8.360 nan 0.000 0.427 89 G N 0.099 108.661 108.800 -0.397 0.000 2.730 89 G HA2 0.550 4.510 3.960 -0.000 0.000 0.289 89 G HA3 0.550 4.510 3.960 -0.000 0.000 0.289 89 G C -1.600 173.290 174.900 -0.016 0.000 1.341 89 G CA -0.370 44.614 45.100 -0.194 0.000 0.932 89 G HN 0.619 nan 8.290 nan 0.000 0.481 90 C N 0.407 119.841 119.300 0.223 0.000 2.985 90 C HA 0.474 4.934 4.460 -0.000 0.000 0.332 90 C C 1.280 176.405 174.990 0.225 0.000 1.164 90 C CA -0.630 58.584 59.018 0.326 0.000 1.347 90 C CB 0.510 28.633 27.740 0.638 0.000 1.764 90 C HN 0.734 nan 8.230 nan 0.000 0.489 91 L N 2.805 124.139 121.223 0.184 0.000 2.465 91 L HA 0.023 4.363 4.340 -0.000 0.000 0.224 91 L C 2.089 179.087 176.870 0.213 0.000 1.145 91 L CA 1.012 55.940 54.840 0.147 0.000 0.834 91 L CB -0.162 41.963 42.059 0.110 0.000 0.944 91 L HN 0.774 nan 8.230 nan 0.000 0.451 92 S N -0.453 115.396 115.700 0.249 0.000 2.524 92 S HA 0.259 4.729 4.470 -0.000 0.000 0.216 92 S C 0.953 175.664 174.600 0.184 0.000 0.987 92 S CA 0.252 58.621 58.200 0.281 0.000 0.909 92 S CB 0.276 63.622 63.200 0.244 0.000 0.781 92 S HN 0.238 nan 8.310 nan 0.000 0.521 93 I N 2.971 123.631 120.570 0.150 0.000 2.862 93 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 93 I C -2.707 173.446 176.117 0.060 0.000 1.339 93 I CA -2.184 59.164 61.300 0.081 0.000 1.002 93 I CB 1.311 39.362 38.000 0.085 0.000 1.618 93 I HN -0.121 nan 8.210 nan 0.000 0.593 94 P HA -0.037 nan 4.420 nan 0.000 0.262 94 P C 0.153 177.441 177.300 -0.020 0.000 1.182 94 P CA 0.839 63.887 63.100 -0.087 0.000 0.761 94 P CB 0.591 32.142 31.700 -0.249 0.000 0.795 95 E N -1.200 119.005 120.200 0.009 0.000 3.370 95 E HA -0.214 4.136 4.350 -0.000 0.000 0.291 95 E C -0.119 176.513 176.600 0.053 0.000 0.916 95 E CA 0.953 57.367 56.400 0.023 0.000 0.981 95 E CB -0.898 28.805 29.700 0.005 0.000 1.498 95 E HN 0.577 nan 8.360 nan 0.000 0.452 96 Q N 0.451 120.313 119.800 0.104 0.000 2.312 96 Q HA 0.509 4.849 4.340 -0.000 0.000 0.263 96 Q C -0.067 176.064 176.000 0.217 0.000 0.995 96 Q CA -0.300 55.600 55.803 0.161 0.000 0.853 96 Q CB 1.723 30.573 28.738 0.188 0.000 1.300 96 Q HN 0.075 nan 8.270 nan 0.000 0.448 97 R N 0.583 121.168 120.500 0.140 0.000 2.621 97 R HA 0.887 5.226 4.340 -0.000 0.000 0.284 97 R C -1.189 175.137 176.300 0.043 0.000 0.998 97 R CA -0.783 55.324 56.100 0.011 0.000 0.895 97 R CB 2.350 32.629 30.300 -0.035 0.000 1.195 97 R HN 0.703 nan 8.270 nan 0.000 0.450 98 A N 2.245 125.029 122.820 -0.060 0.000 2.547 98 A HA 0.392 4.712 4.320 -0.000 0.000 0.297 98 A C -1.404 176.151 177.584 -0.048 0.000 1.056 98 A CA -0.750 51.314 52.037 0.046 0.000 0.688 98 A CB 1.573 20.738 19.000 0.275 0.000 1.282 98 A HN 0.582 nan 8.150 nan 0.000 0.400 99 L N 2.668 123.882 121.223 -0.015 0.000 2.500 99 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 99 L C -0.720 176.135 176.870 -0.025 0.000 1.149 99 L CA 0.565 55.383 54.840 -0.037 0.000 0.897 99 L CB 0.357 42.405 42.059 -0.019 0.000 1.178 99 L HN 0.429 nan 8.230 nan 0.000 0.473 100 V N 7.340 127.208 119.914 -0.076 0.000 2.555 100 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 100 V C -2.141 173.860 176.094 -0.155 0.000 1.038 100 V CA -1.575 60.654 62.300 -0.118 0.000 0.887 100 V CB 1.813 33.527 31.823 -0.183 0.000 0.991 100 V HN 0.733 nan 8.190 nan 0.000 0.434 101 P HA 0.414 nan 4.420 nan 0.000 0.276 101 P C -0.698 176.500 177.300 -0.170 0.000 1.243 101 P CA -0.228 62.802 63.100 -0.117 0.000 0.768 101 P CB 0.526 32.194 31.700 -0.052 0.000 0.856 102 R N 1.844 122.279 120.500 -0.110 0.000 2.855 102 R HA 0.772 5.112 4.340 -0.000 0.000 0.266 102 R C -0.705 175.567 176.300 -0.047 0.000 1.034 102 R CA -1.207 54.837 56.100 -0.093 0.000 0.944 102 R CB 1.742 31.988 30.300 -0.089 0.000 1.219 102 R HN 0.399 nan 8.270 nan 0.000 0.474 103 A N 0.555 123.357 122.820 -0.031 0.000 2.327 103 A HA 0.180 4.500 4.320 -0.000 0.000 0.283 103 A C 1.108 178.684 177.584 -0.014 0.000 1.127 103 A CA -0.218 51.810 52.037 -0.015 0.000 0.810 103 A CB 0.581 19.578 19.000 -0.006 0.000 1.066 103 A HN 0.894 nan 8.150 nan 0.000 0.492 104 E N 1.828 122.021 120.200 -0.010 0.000 2.046 104 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 104 E C 0.233 176.831 176.600 -0.003 0.000 0.982 104 E CA 0.986 57.380 56.400 -0.009 0.000 0.800 104 E CB 0.023 29.719 29.700 -0.007 0.000 0.756 104 E HN 0.638 nan 8.360 nan 0.000 0.449 105 K N 0.319 120.718 120.400 -0.000 0.000 2.156 105 K HA 0.493 4.813 4.320 -0.000 0.000 0.254 105 K C -1.506 175.097 176.600 0.004 0.000 0.950 105 K CA -0.659 55.631 56.287 0.003 0.000 0.849 105 K CB 2.599 35.101 32.500 0.004 0.000 1.100 105 K HN -0.095 nan 8.250 nan 0.000 0.434 106 V N 2.765 122.683 119.914 0.007 0.000 2.752 106 V HA 0.222 4.342 4.120 -0.000 0.000 0.302 106 V C -1.366 174.732 176.094 0.005 0.000 1.133 106 V CA -0.836 61.467 62.300 0.005 0.000 0.919 106 V CB 2.156 33.983 31.823 0.007 0.000 1.026 106 V HN 0.692 nan 8.190 nan 0.000 0.429 107 K N 6.453 126.852 120.400 -0.002 0.000 2.307 107 K HA 0.803 5.123 4.320 -0.000 0.000 0.263 107 K C -0.885 175.699 176.600 -0.026 0.000 0.973 107 K CA -0.513 55.769 56.287 -0.008 0.000 0.846 107 K CB 1.398 33.894 32.500 -0.007 0.000 1.100 107 K HN 0.722 nan 8.250 nan 0.000 0.438 108 I N -0.345 120.197 120.570 -0.047 0.000 3.108 108 I HA 0.640 4.810 4.170 -0.000 0.000 0.312 108 I C -1.183 174.833 176.117 -0.169 0.000 1.095 108 I CA -1.282 59.965 61.300 -0.088 0.000 1.000 108 I CB 2.188 40.138 38.000 -0.084 0.000 1.229 108 I HN 0.573 nan 8.210 nan 0.000 0.454 109 R N 2.619 123.000 120.500 -0.199 0.000 2.575 109 R HA 0.893 5.232 4.340 -0.000 0.000 0.293 109 R C -1.474 174.630 176.300 -0.325 0.000 0.983 109 R CA -0.293 55.637 56.100 -0.282 0.000 0.887 109 R CB 2.007 32.211 30.300 -0.160 0.000 1.184 109 R HN 1.087 nan 8.270 nan 0.000 0.445 110 A N 4.160 126.653 122.820 -0.546 0.000 2.534 110 A HA 0.641 4.961 4.320 -0.000 0.000 0.300 110 A C -1.771 175.687 177.584 -0.209 0.000 1.223 110 A CA -0.823 51.000 52.037 -0.356 0.000 0.666 110 A CB 1.204 20.020 19.000 -0.307 0.000 1.316 110 A HN 0.544 nan 8.150 nan 0.000 0.468 111 L N 1.108 122.367 121.223 0.061 0.000 2.342 111 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 111 L C -0.479 176.623 176.870 0.386 0.000 1.008 111 L CA -0.993 53.979 54.840 0.220 0.000 0.818 111 L CB 1.814 43.943 42.059 0.117 0.000 1.296 111 L HN 0.989 nan 8.230 nan 0.000 0.427 112 D N 0.703 121.311 120.400 0.345 0.000 2.469 112 D HA 0.111 4.751 4.640 -0.000 0.000 0.278 112 D C 0.998 177.369 176.300 0.118 0.000 1.231 112 D CA -0.538 53.572 54.000 0.184 0.000 1.075 112 D CB 0.575 41.351 40.800 -0.040 0.000 1.121 112 D HN 0.391 nan 8.370 nan 0.000 0.571 113 R N -0.832 119.715 120.500 0.078 0.000 2.127 113 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 113 R C 0.338 176.673 176.300 0.059 0.000 1.134 113 R CA 1.545 57.692 56.100 0.078 0.000 0.975 113 R CB -0.133 30.211 30.300 0.073 0.000 0.865 113 R HN 0.457 nan 8.270 nan 0.000 0.447 114 D N -1.370 119.058 120.400 0.046 0.000 2.328 114 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 114 D C 0.778 177.107 176.300 0.048 0.000 1.072 114 D CA 0.844 54.867 54.000 0.039 0.000 0.850 114 D CB 0.810 41.625 40.800 0.025 0.000 0.922 114 D HN 0.477 nan 8.370 nan 0.000 0.516 115 G N 1.992 110.831 108.800 0.065 0.000 2.143 115 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 115 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 115 G C 0.291 175.236 174.900 0.075 0.000 0.991 115 G CA 0.179 45.319 45.100 0.067 0.000 0.689 115 G HN 0.391 nan 8.290 nan 0.000 0.522 116 K N 1.147 121.603 120.400 0.092 0.000 2.159 116 K HA 0.568 4.888 4.320 -0.000 0.000 0.266 116 K C -2.303 174.404 176.600 0.179 0.000 0.975 116 K CA -2.180 54.168 56.287 0.101 0.000 0.865 116 K CB 2.232 34.777 32.500 0.076 0.000 1.087 116 K HN 0.075 nan 8.250 nan 0.000 0.446 117 P HA 0.213 nan 4.420 nan 0.000 0.277 117 P C -1.133 176.341 177.300 0.289 0.000 1.240 117 P CA -0.249 62.956 63.100 0.175 0.000 0.798 117 P CB 0.372 32.111 31.700 0.065 0.000 0.979 118 F N -2.077 117.883 119.950 0.018 0.000 2.713 118 F HA 0.630 5.157 4.527 -0.000 0.000 0.311 118 F C -1.253 174.557 175.800 0.017 0.000 1.141 118 F CA -1.240 56.771 58.000 0.018 0.000 0.939 118 F CB 1.215 40.227 39.000 0.020 0.000 1.325 118 F HN 0.190 nan 8.300 nan 0.000 0.453 119 E N 1.399 121.612 120.200 0.021 0.000 2.256 119 E HA 0.703 5.053 4.350 -0.000 0.000 0.267 119 E C -1.974 174.667 176.600 0.067 0.000 0.892 119 E CA -1.170 55.176 56.400 -0.089 0.000 0.775 119 E CB 3.114 32.795 29.700 -0.032 0.000 1.207 119 E HN 0.651 nan 8.360 nan 0.000 0.420 120 L N 1.405 122.639 121.223 0.017 0.000 2.431 120 L HA 0.350 4.690 4.340 -0.000 0.000 0.266 120 L C -1.254 175.646 176.870 0.051 0.000 0.978 120 L CA -0.349 54.555 54.840 0.107 0.000 0.822 120 L CB 1.978 44.154 42.059 0.196 0.000 1.310 120 L HN 0.412 nan 8.230 nan 0.000 0.409 121 E N 3.355 123.588 120.200 0.056 0.000 2.133 121 E HA 0.728 5.078 4.350 -0.000 0.000 0.274 121 E C -1.207 175.418 176.600 0.041 0.000 0.930 121 E CA -0.505 55.917 56.400 0.036 0.000 0.770 121 E CB 1.965 31.683 29.700 0.030 0.000 1.104 121 E HN 0.714 nan 8.360 nan 0.000 0.403 122 A N 3.502 126.342 122.820 0.033 0.000 2.454 122 A HA 0.704 5.024 4.320 -0.000 0.000 0.302 122 A C -1.041 176.556 177.584 0.021 0.000 1.079 122 A CA -0.732 51.325 52.037 0.033 0.000 0.731 122 A CB 1.471 20.496 19.000 0.042 0.000 1.299 122 A HN 0.659 nan 8.150 nan 0.000 0.413 123 D N -0.708 119.704 120.400 0.019 0.000 2.677 123 D HA 0.681 5.321 4.640 -0.000 0.000 0.298 123 D C 0.498 176.803 176.300 0.008 0.000 1.250 123 D CA 0.318 54.325 54.000 0.011 0.000 0.888 123 D CB 0.386 41.191 40.800 0.009 0.000 1.397 123 D HN 1.948 nan 8.370 nan 0.000 0.461 124 G N -0.501 108.300 108.800 0.002 0.000 2.552 124 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 124 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 124 G C 0.646 175.543 174.900 -0.005 0.000 1.234 124 G CA 0.429 45.527 45.100 -0.002 0.000 0.944 124 G HN 0.989 nan 8.290 nan 0.000 0.568 125 L N -0.308 120.911 121.223 -0.007 0.000 2.083 125 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 125 L C 2.724 179.592 176.870 -0.004 0.000 1.083 125 L CA 2.847 57.680 54.840 -0.012 0.000 0.752 125 L CB -0.604 41.447 42.059 -0.014 0.000 0.899 125 L HN 0.791 nan 8.230 nan 0.000 0.433 126 L N -0.168 121.060 121.223 0.009 0.000 2.042 126 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 126 L C 2.478 179.362 176.870 0.023 0.000 1.076 126 L CA 2.141 56.994 54.840 0.022 0.000 0.749 126 L CB -1.107 40.973 42.059 0.034 0.000 0.893 126 L HN 0.288 nan 8.230 nan 0.000 0.432 127 A N -0.417 122.413 122.820 0.017 0.000 1.898 127 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 127 A C 2.267 179.858 177.584 0.011 0.000 1.181 127 A CA 1.929 53.976 52.037 0.015 0.000 0.620 127 A CB -0.793 18.212 19.000 0.009 0.000 0.819 127 A HN 0.504 nan 8.150 nan 0.000 0.442 128 I N -0.917 119.653 120.570 -0.000 0.000 2.142 128 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 128 I C 2.707 178.835 176.117 0.018 0.000 1.078 128 I CA 1.301 62.597 61.300 -0.006 0.000 1.343 128 I CB -0.602 37.381 38.000 -0.029 0.000 1.046 128 I HN 0.540 nan 8.210 nan 0.000 0.405 129 C N 1.521 120.826 119.300 0.008 0.000 2.376 129 C HA -0.223 4.236 4.460 -0.000 0.000 0.275 129 C C 2.794 177.827 174.990 0.072 0.000 1.200 129 C CA 1.172 60.199 59.018 0.016 0.000 1.756 129 C CB -0.935 26.802 27.740 -0.005 0.000 2.050 129 C HN 0.400 nan 8.230 nan 0.000 0.460 130 I N 0.150 120.754 120.570 0.057 0.000 2.208 130 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 130 I C 2.715 178.874 176.117 0.070 0.000 1.097 130 I CA 2.011 63.349 61.300 0.063 0.000 1.363 130 I CB -0.750 37.279 38.000 0.047 0.000 1.051 130 I HN 0.541 nan 8.210 nan 0.000 0.413 131 Q N -0.493 119.342 119.800 0.057 0.000 2.084 131 Q HA -0.269 4.070 4.340 -0.000 0.000 0.202 131 Q C 2.126 178.167 176.000 0.069 0.000 0.978 131 Q CA 1.872 57.702 55.803 0.046 0.000 0.844 131 Q CB -0.335 28.412 28.738 0.015 0.000 0.898 131 Q HN 0.582 nan 8.270 nan 0.000 0.426 132 H N 0.661 119.725 119.070 -0.009 0.000 2.290 132 H HA -0.139 4.416 4.556 -0.000 0.000 0.298 132 H C 1.818 177.158 175.328 0.019 0.000 1.087 132 H CA 1.706 57.746 56.048 -0.013 0.000 1.291 132 H CB 0.332 30.085 29.762 -0.015 0.000 1.369 132 H HN 0.114 nan 8.280 nan 0.000 0.492 133 E N 0.190 120.576 120.200 0.310 0.000 2.153 133 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 133 E C 2.327 179.036 176.600 0.181 0.000 0.988 133 E CA 1.057 57.632 56.400 0.292 0.000 0.811 133 E CB -0.214 29.598 29.700 0.187 0.000 0.746 133 E HN 0.651 nan 8.360 nan 0.000 0.466 134 M N 0.448 120.112 119.600 0.107 0.000 2.200 134 M HA -0.120 4.359 4.480 -0.000 0.000 0.265 134 M C 1.557 177.894 176.300 0.061 0.000 1.066 134 M CA 0.971 56.315 55.300 0.073 0.000 1.127 134 M CB -0.039 32.590 32.600 0.048 0.000 1.379 134 M HN -0.110 nan 8.290 nan 0.000 0.420 135 D N -0.312 120.103 120.400 0.025 0.000 2.123 135 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 135 D C 1.901 178.203 176.300 0.003 0.000 0.992 135 D CA 1.268 55.262 54.000 -0.010 0.000 0.833 135 D CB -0.429 40.329 40.800 -0.071 0.000 0.954 135 D HN 0.328 nan 8.370 nan 0.000 0.455 136 H N 0.138 119.207 119.070 -0.002 0.000 2.390 136 H HA -0.058 4.497 4.556 -0.000 0.000 0.298 136 H C 2.233 177.575 175.328 0.024 0.000 1.106 136 H CA 0.690 56.745 56.048 0.013 0.000 1.297 136 H CB -0.312 29.477 29.762 0.044 0.000 1.375 136 H HN 0.217 nan 8.280 nan 0.000 0.509 137 L N 0.703 122.019 121.223 0.155 0.000 2.291 137 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 137 L C 1.720 178.633 176.870 0.071 0.000 1.120 137 L CA 0.687 55.584 54.840 0.095 0.000 0.799 137 L CB 0.038 42.137 42.059 0.067 0.000 0.925 137 L HN 0.129 nan 8.230 nan 0.000 0.446 138 V N -3.781 116.167 119.914 0.057 0.000 3.099 138 V HA 0.511 4.631 4.120 -0.000 0.000 0.356 138 V C 1.108 177.215 176.094 0.022 0.000 1.364 138 V CA 0.168 62.487 62.300 0.031 0.000 1.229 138 V CB -0.325 31.507 31.823 0.016 0.000 1.227 138 V HN 0.409 nan 8.190 nan 0.000 0.493 139 G N 0.599 109.426 108.800 0.046 0.000 2.153 139 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 139 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 139 G C 0.146 175.047 174.900 0.003 0.000 0.994 139 G CA 0.809 45.930 45.100 0.036 0.000 0.698 139 G HN 0.780 nan 8.290 nan 0.000 0.521 140 K N -0.174 120.217 120.400 -0.016 0.000 2.182 140 K HA 0.750 5.070 4.320 -0.000 0.000 0.262 140 K C 0.252 176.779 176.600 -0.123 0.000 0.957 140 K CA -0.823 55.421 56.287 -0.071 0.000 0.842 140 K CB 0.720 33.175 32.500 -0.074 0.000 1.099 140 K HN 0.173 nan 8.250 nan 0.000 0.438 141 L N 4.109 125.249 121.223 -0.138 0.000 2.313 141 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 141 L C 1.118 177.921 176.870 -0.111 0.000 1.010 141 L CA -0.863 53.853 54.840 -0.206 0.000 0.814 141 L CB 0.889 42.844 42.059 -0.173 0.000 1.304 141 L HN 0.749 nan 8.230 nan 0.000 0.441 142 F N 0.429 120.307 119.950 -0.120 0.000 2.333 142 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 142 F C 2.028 177.932 175.800 0.174 0.000 1.083 142 F CA 1.081 59.111 58.000 0.050 0.000 1.395 142 F CB -0.605 38.394 39.000 -0.001 0.000 1.056 142 F HN 0.498 nan 8.300 nan 0.000 0.529 143 M N -0.320 118.971 119.600 -0.515 0.000 2.476 143 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 143 M C 0.585 176.826 176.300 -0.097 0.000 1.079 143 M CA 1.597 56.696 55.300 -0.336 0.000 1.104 143 M CB -0.778 31.540 32.600 -0.469 0.000 1.409 143 M HN -0.061 nan 8.290 nan 0.000 0.467 144 D N 0.491 120.827 120.400 -0.108 0.000 2.348 144 D HA -0.079 4.560 4.640 -0.000 0.000 0.216 144 D C 1.267 177.435 176.300 -0.220 0.000 0.970 144 D CA 1.189 55.076 54.000 -0.189 0.000 0.889 144 D CB -0.409 40.214 40.800 -0.296 0.000 0.912 144 D HN 0.572 nan 8.370 nan 0.000 0.524 145 Y N 0.094 120.386 120.300 -0.014 0.000 2.519 145 Y HA 0.029 4.578 4.550 -0.000 0.000 0.287 145 Y C 0.979 176.890 175.900 0.018 0.000 1.128 145 Y CA -0.125 57.982 58.100 0.012 0.000 1.282 145 Y CB 0.192 38.676 38.460 0.040 0.000 1.027 145 Y HN -0.121 nan 8.280 nan 0.000 0.551 146 L N -0.350 120.960 121.223 0.146 0.000 2.479 146 L HA 0.188 4.528 4.340 -0.000 0.000 0.249 146 L C 0.880 177.775 176.870 0.041 0.000 1.178 146 L CA -0.857 54.040 54.840 0.096 0.000 0.811 146 L CB 0.172 42.284 42.059 0.089 0.000 1.187 146 L HN 0.023 nan 8.230 nan 0.000 0.480 147 S N -0.041 115.679 115.700 0.034 0.000 2.572 147 S HA 0.204 4.674 4.470 -0.000 0.000 0.279 147 S C -1.887 172.715 174.600 0.003 0.000 1.341 147 S CA -0.864 57.345 58.200 0.015 0.000 1.043 147 S CB 0.444 63.655 63.200 0.017 0.000 0.887 147 S HN 0.462 nan 8.310 nan 0.000 0.516 148 P HA -0.133 nan 4.420 nan 0.000 0.217 148 P C 1.552 178.846 177.300 -0.010 0.000 1.148 148 P CA 0.502 63.593 63.100 -0.015 0.000 0.828 148 P CB -0.020 31.670 31.700 -0.016 0.000 0.783 149 L N 0.251 121.472 121.223 -0.003 0.000 2.017 149 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 149 L C 1.923 178.794 176.870 0.002 0.000 1.073 149 L CA 2.039 56.879 54.840 -0.000 0.000 0.745 149 L CB -1.157 40.904 42.059 0.004 0.000 0.894 149 L HN -0.166 nan 8.230 nan 0.000 0.432 150 K N -0.819 119.586 120.400 0.008 0.000 2.097 150 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 150 K C 2.069 178.671 176.600 0.004 0.000 1.049 150 K CA 1.704 58.000 56.287 0.015 0.000 0.933 150 K CB -0.285 32.234 32.500 0.031 0.000 0.717 150 K HN 0.542 nan 8.250 nan 0.000 0.442 151 Q N 0.816 120.610 119.800 -0.010 0.000 2.050 151 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 151 Q C 2.324 178.305 176.000 -0.030 0.000 0.980 151 Q CA 1.598 57.380 55.803 -0.033 0.000 0.840 151 Q CB -0.136 28.576 28.738 -0.043 0.000 0.898 151 Q HN 0.225 nan 8.270 nan 0.000 0.424 152 Q N 0.852 120.640 119.800 -0.020 0.000 2.096 152 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 152 Q C 1.954 177.947 176.000 -0.011 0.000 0.982 152 Q CA 1.571 57.364 55.803 -0.016 0.000 0.850 152 Q CB 0.034 28.765 28.738 -0.012 0.000 0.901 152 Q HN 0.194 nan 8.270 nan 0.000 0.422 153 R N -0.059 120.438 120.500 -0.005 0.000 2.091 153 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 153 R C 2.404 178.704 176.300 -0.000 0.000 1.136 153 R CA 1.595 57.695 56.100 0.001 0.000 0.959 153 R CB -0.794 29.511 30.300 0.008 0.000 0.856 153 R HN 0.410 nan 8.270 nan 0.000 0.437 154 I N 0.600 121.167 120.570 -0.005 0.000 2.163 154 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 154 I C 2.779 178.885 176.117 -0.019 0.000 1.085 154 I CA 1.388 62.681 61.300 -0.011 0.000 1.347 154 I CB -0.294 37.685 38.000 -0.035 0.000 1.044 154 I HN 0.160 nan 8.210 nan 0.000 0.408 155 R N 0.299 120.784 120.500 -0.025 0.000 2.081 155 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 155 R C 2.432 178.727 176.300 -0.009 0.000 1.131 155 R CA 1.278 57.366 56.100 -0.020 0.000 0.960 155 R CB -0.188 30.099 30.300 -0.022 0.000 0.856 155 R HN 0.461 nan 8.270 nan 0.000 0.436 156 Q N 0.730 120.526 119.800 -0.007 0.000 2.030 156 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 156 Q C 1.935 177.934 176.000 -0.000 0.000 0.986 156 Q CA 1.464 57.265 55.803 -0.002 0.000 0.843 156 Q CB -0.290 28.447 28.738 -0.001 0.000 0.904 156 Q HN 0.332 nan 8.270 nan 0.000 0.420 157 K N 0.253 120.653 120.400 0.000 0.000 2.032 157 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 157 K C 2.270 178.869 176.600 -0.002 0.000 1.048 157 K CA 1.368 57.656 56.287 0.002 0.000 0.927 157 K CB -0.072 32.432 32.500 0.006 0.000 0.712 157 K HN -0.004 nan 8.250 nan 0.000 0.441 158 V N 1.149 121.059 119.914 -0.006 0.000 2.307 158 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 158 V C 2.062 178.154 176.094 -0.002 0.000 1.045 158 V CA 1.664 63.955 62.300 -0.014 0.000 1.024 158 V CB -0.393 31.419 31.823 -0.018 0.000 0.651 158 V HN 0.325 nan 8.190 nan 0.000 0.449 159 E N 0.148 120.351 120.200 0.005 0.000 2.049 159 E HA -0.308 4.042 4.350 -0.000 0.000 0.198 159 E C 2.287 178.894 176.600 0.011 0.000 1.007 159 E CA 2.028 58.435 56.400 0.012 0.000 0.809 159 E CB -0.151 29.553 29.700 0.007 0.000 0.749 159 E HN 0.518 nan 8.360 nan 0.000 0.450 160 K N 0.468 120.872 120.400 0.007 0.000 1.985 160 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 160 K C 2.270 178.874 176.600 0.007 0.000 1.047 160 K CA 1.283 57.574 56.287 0.007 0.000 0.932 160 K CB -0.326 32.176 32.500 0.004 0.000 0.716 160 K HN 0.126 nan 8.250 nan 0.000 0.439 161 L N 1.149 122.373 121.223 0.002 0.000 1.997 161 L HA -0.319 4.021 4.340 -0.000 0.000 0.216 161 L C 1.846 178.719 176.870 0.005 0.000 1.074 161 L CA 1.974 56.812 54.840 -0.003 0.000 0.763 161 L CB -0.386 41.663 42.059 -0.017 0.000 0.890 161 L HN 0.360 nan 8.230 nan 0.000 0.434 162 D N -0.870 119.537 120.400 0.012 0.000 2.084 162 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 162 D C 2.214 178.535 176.300 0.036 0.000 0.990 162 D CA 1.197 55.220 54.000 0.039 0.000 0.826 162 D CB -0.203 40.639 40.800 0.069 0.000 0.971 162 D HN 0.256 nan 8.370 nan 0.000 0.453 163 R N 0.338 120.854 120.500 0.027 0.000 2.091 163 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 163 R C 2.397 178.708 176.300 0.019 0.000 1.136 163 R CA 0.855 56.969 56.100 0.022 0.000 0.959 163 R CB -0.263 30.047 30.300 0.017 0.000 0.856 163 R HN 0.201 nan 8.270 nan 0.000 0.437 164 L N 0.255 121.488 121.223 0.016 0.000 2.156 164 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 164 L C 1.501 178.381 176.870 0.016 0.000 1.095 164 L CA 1.135 55.983 54.840 0.013 0.000 0.770 164 L CB -0.156 41.909 42.059 0.010 0.000 0.914 164 L HN 0.031 nan 8.230 nan 0.000 0.439 165 K N 0.603 121.015 120.400 0.019 0.000 3.100 165 K HA 0.355 4.675 4.320 -0.000 0.000 0.256 165 K C -0.176 176.441 176.600 0.028 0.000 1.146 165 K CA -0.237 56.064 56.287 0.023 0.000 1.233 165 K CB 0.167 32.683 32.500 0.026 0.000 1.226 165 K HN 0.218 nan 8.250 nan 0.000 0.442 166 A N 0.000 122.834 122.820 0.023 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 52.050 52.037 0.022 0.000 0.836 166 A CB 0.000 19.015 19.000 0.026 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486