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 2bno_1_B DATA FIRST_RESID 5 DATA SEQUENCE KTASTGFAEL LKDRREQVKM DHAALASLLG ETPETVAAWE NGEGGELTLT DATA SEQUENCE QLGRIAHVLG TSIGALTPPA GNDLDDGVII QMPDERPILK GVRDNVDYYV DATA SEQUENCE YNCLVRTKRA PSLVPLVVDV LTDNPDDAKF NSGHAGNEFL FVLEGEIHMK DATA SEQUENCE WGDKENPKEA LLPTGASMFV EEHVPHAFTA AKGTGSAKLI AVNF 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.615 176.600 0.024 0.000 0.988 5 K CA 0.000 56.301 56.287 0.023 0.000 0.838 5 K CB 0.000 32.512 32.500 0.020 0.000 1.064 6 T N -2.880 111.693 114.554 0.031 0.000 2.864 6 T HA 0.743 5.093 4.350 -0.000 0.000 0.289 6 T C 1.197 175.920 174.700 0.040 0.000 1.082 6 T CA -0.443 61.675 62.100 0.030 0.000 1.009 6 T CB 1.791 70.677 68.868 0.029 0.000 1.234 6 T HN 0.097 nan 8.240 nan 0.000 0.526 7 A N 1.219 124.055 122.820 0.028 0.000 1.892 7 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 7 A C 2.493 180.120 177.584 0.072 0.000 1.188 7 A CA 2.688 54.743 52.037 0.030 0.000 0.631 7 A CB -1.564 17.428 19.000 -0.014 0.000 0.822 7 A HN 1.302 nan 8.150 nan 0.000 0.447 8 S N -0.647 115.091 115.700 0.064 0.000 2.436 8 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 8 S C 1.918 176.618 174.600 0.165 0.000 1.014 8 S CA 1.660 59.934 58.200 0.124 0.000 0.950 8 S CB -1.153 62.092 63.200 0.075 0.000 0.784 8 S HN 0.804 nan 8.310 nan 0.000 0.504 9 T N -0.511 114.107 114.554 0.106 0.000 2.812 9 T HA 0.148 4.498 4.350 -0.000 0.000 0.264 9 T C 2.062 176.812 174.700 0.083 0.000 1.042 9 T CA 1.026 63.178 62.100 0.086 0.000 1.140 9 T CB -1.264 67.638 68.868 0.056 0.000 0.870 9 T HN 0.413 nan 8.240 nan 0.000 0.445 10 G N 0.712 109.567 108.800 0.090 0.000 2.446 10 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 10 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 10 G C 1.286 176.253 174.900 0.112 0.000 1.168 10 G CA 0.799 45.949 45.100 0.084 0.000 0.771 10 G HN 0.470 nan 8.290 nan 0.000 0.551 11 F N 2.590 122.540 119.950 0.001 0.000 2.126 11 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 11 F C 2.789 178.605 175.800 0.027 0.000 1.096 11 F CA 1.275 59.273 58.000 -0.003 0.000 1.255 11 F CB -0.468 38.511 39.000 -0.036 0.000 0.997 11 F HN 0.239 nan 8.300 nan 0.000 0.479 12 A N 0.221 123.028 122.820 -0.021 0.000 1.892 12 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 12 A C 2.145 179.656 177.584 -0.122 0.000 1.188 12 A CA 2.104 54.091 52.037 -0.084 0.000 0.631 12 A CB -0.989 18.048 19.000 0.062 0.000 0.822 12 A HN 0.588 nan 8.150 nan 0.000 0.447 13 E N -0.371 119.793 120.200 -0.060 0.000 2.072 13 E HA -0.110 4.239 4.350 -0.000 0.000 0.191 13 E C 1.997 178.551 176.600 -0.076 0.000 0.985 13 E CA 1.155 57.528 56.400 -0.045 0.000 0.801 13 E CB -0.262 29.432 29.700 -0.011 0.000 0.750 13 E HN 0.623 nan 8.360 nan 0.000 0.452 14 L N 0.528 121.690 121.223 -0.101 0.000 2.109 14 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 14 L C 2.492 179.269 176.870 -0.155 0.000 1.086 14 L CA 0.163 54.948 54.840 -0.092 0.000 0.760 14 L CB -0.273 41.760 42.059 -0.043 0.000 0.910 14 L HN 0.180 nan 8.230 nan 0.000 0.437 15 L N 0.624 121.643 121.223 -0.340 0.000 1.989 15 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 15 L C 2.573 179.357 176.870 -0.143 0.000 1.071 15 L CA 1.995 56.622 54.840 -0.356 0.000 0.749 15 L CB -0.658 40.969 42.059 -0.719 0.000 0.890 15 L HN 0.146 nan 8.230 nan 0.000 0.431 16 K N -0.887 119.449 120.400 -0.108 0.000 2.032 16 K HA -0.223 4.096 4.320 -0.000 0.000 0.209 16 K C 1.850 178.427 176.600 -0.037 0.000 1.048 16 K CA 1.873 58.139 56.287 -0.035 0.000 0.927 16 K CB -0.262 32.231 32.500 -0.011 0.000 0.712 16 K HN 0.401 nan 8.250 nan 0.000 0.441 17 D N 0.213 120.587 120.400 -0.044 0.000 2.106 17 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 17 D C 2.059 178.342 176.300 -0.028 0.000 0.997 17 D CA 1.236 55.217 54.000 -0.032 0.000 0.834 17 D CB -0.202 40.580 40.800 -0.029 0.000 0.956 17 D HN 0.131 nan 8.370 nan 0.000 0.448 18 R N 1.103 121.584 120.500 -0.032 0.000 2.073 18 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 18 R C 2.166 178.458 176.300 -0.014 0.000 1.134 18 R CA 1.451 57.539 56.100 -0.019 0.000 0.952 18 R CB -0.457 29.834 30.300 -0.014 0.000 0.850 18 R HN 0.077 nan 8.270 nan 0.000 0.433 19 R N 0.523 121.016 120.500 -0.012 0.000 2.083 19 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 19 R C 1.887 178.173 176.300 -0.024 0.000 1.137 19 R CA 2.159 58.256 56.100 -0.005 0.000 0.951 19 R CB -0.235 30.073 30.300 0.013 0.000 0.851 19 R HN 0.412 nan 8.270 nan 0.000 0.434 20 E N 0.114 120.293 120.200 -0.034 0.000 2.110 20 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 20 E C 2.073 178.656 176.600 -0.028 0.000 0.988 20 E CA 1.287 57.663 56.400 -0.040 0.000 0.804 20 E CB -0.097 29.578 29.700 -0.041 0.000 0.745 20 E HN 0.477 nan 8.360 nan 0.000 0.458 21 Q N 0.938 120.725 119.800 -0.022 0.000 2.096 21 Q HA -0.153 4.186 4.340 -0.000 0.000 0.204 21 Q C 2.009 178.000 176.000 -0.015 0.000 0.982 21 Q CA 1.932 57.725 55.803 -0.017 0.000 0.850 21 Q CB 0.121 28.852 28.738 -0.013 0.000 0.901 21 Q HN 0.322 nan 8.270 nan 0.000 0.422 22 V N -2.880 117.025 119.914 -0.015 0.000 3.514 22 V HA 0.202 4.321 4.120 -0.000 0.000 0.301 22 V C -0.184 175.901 176.094 -0.016 0.000 1.346 22 V CA -0.176 62.116 62.300 -0.014 0.000 1.156 22 V CB 0.094 31.910 31.823 -0.011 0.000 1.029 22 V HN 0.218 nan 8.190 nan 0.000 0.428 23 K N -0.429 119.958 120.400 -0.021 0.000 3.117 23 K HA -0.184 4.136 4.320 -0.000 0.000 0.269 23 K C -0.145 176.439 176.600 -0.027 0.000 1.098 23 K CA 1.047 57.319 56.287 -0.026 0.000 0.785 23 K CB -2.034 30.454 32.500 -0.021 0.000 1.242 23 K HN 0.659 nan 8.250 nan 0.000 0.491 24 M N 1.291 120.874 119.600 -0.028 0.000 2.363 24 M HA 0.147 4.627 4.480 -0.000 0.000 0.343 24 M C 0.664 176.932 176.300 -0.053 0.000 1.165 24 M CA -0.679 54.605 55.300 -0.025 0.000 1.046 24 M CB 1.382 33.980 32.600 -0.004 0.000 1.648 24 M HN 0.109 nan 8.290 nan 0.000 0.452 25 D N -0.089 120.276 120.400 -0.058 0.000 2.423 25 D HA 0.140 4.779 4.640 -0.000 0.000 0.255 25 D C 0.619 176.884 176.300 -0.058 0.000 1.174 25 D CA -0.177 53.755 54.000 -0.113 0.000 1.008 25 D CB 0.321 41.063 40.800 -0.096 0.000 1.101 25 D HN 0.630 nan 8.370 nan 0.000 0.516 26 H N -0.565 118.486 119.070 -0.031 0.000 2.357 26 H HA -0.159 4.396 4.556 -0.000 0.000 0.296 26 H C 1.955 177.251 175.328 -0.053 0.000 1.108 26 H CA 1.850 57.868 56.048 -0.050 0.000 1.273 26 H CB 0.041 29.763 29.762 -0.066 0.000 1.367 26 H HN 0.548 nan 8.280 nan 0.000 0.498 27 A N 0.988 123.857 122.820 0.081 0.000 1.902 27 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 27 A C 2.555 180.151 177.584 0.020 0.000 1.181 27 A CA 1.433 53.488 52.037 0.030 0.000 0.623 27 A CB -0.959 18.050 19.000 0.016 0.000 0.818 27 A HN 0.485 nan 8.150 nan 0.000 0.443 28 A N -0.546 122.285 122.820 0.019 0.000 1.877 28 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 28 A C 2.139 179.742 177.584 0.031 0.000 1.186 28 A CA 1.754 53.802 52.037 0.017 0.000 0.620 28 A CB -0.641 18.363 19.000 0.008 0.000 0.822 28 A HN 0.669 nan 8.150 nan 0.000 0.443 29 L N -0.191 121.059 121.223 0.045 0.000 2.046 29 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 29 L C 2.676 179.584 176.870 0.064 0.000 1.077 29 L CA 2.160 57.042 54.840 0.071 0.000 0.747 29 L CB -0.897 41.224 42.059 0.104 0.000 0.896 29 L HN 0.348 nan 8.230 nan 0.000 0.432 30 A N -0.775 122.058 122.820 0.021 0.000 1.908 30 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 30 A C 2.462 180.053 177.584 0.012 0.000 1.181 30 A CA 2.187 54.210 52.037 -0.024 0.000 0.627 30 A CB -1.199 17.758 19.000 -0.070 0.000 0.818 30 A HN 0.679 nan 8.150 nan 0.000 0.445 31 S N -0.299 115.412 115.700 0.019 0.000 2.474 31 S HA 0.005 4.474 4.470 -0.000 0.000 0.235 31 S C 1.564 176.188 174.600 0.040 0.000 0.997 31 S CA 1.276 59.490 58.200 0.024 0.000 0.949 31 S CB -0.543 62.669 63.200 0.019 0.000 0.766 31 S HN 0.467 nan 8.310 nan 0.000 0.517 32 L N -0.246 121.011 121.223 0.056 0.000 2.509 32 L HA 0.354 4.694 4.340 -0.000 0.000 0.222 32 L C 1.494 178.423 176.870 0.098 0.000 1.123 32 L CA 0.441 55.326 54.840 0.074 0.000 0.856 32 L CB -0.143 41.963 42.059 0.079 0.000 0.985 32 L HN 0.317 nan 8.230 nan 0.000 0.456 33 L N -0.999 120.288 121.223 0.106 0.000 3.086 33 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 33 L C 1.059 178.002 176.870 0.123 0.000 1.184 33 L CA 0.092 55.020 54.840 0.147 0.000 1.002 33 L CB 0.697 42.902 42.059 0.243 0.000 1.383 33 L HN 0.261 nan 8.230 nan 0.000 0.582 34 G N 0.780 109.626 108.800 0.077 0.000 2.198 34 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.257 34 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.257 34 G C -0.061 174.869 174.900 0.049 0.000 1.042 34 G CA 0.151 45.286 45.100 0.058 0.000 0.791 34 G HN 0.330 nan 8.290 nan 0.000 0.502 35 E N -0.454 119.758 120.200 0.020 0.000 2.410 35 E HA 0.616 4.966 4.350 -0.000 0.000 0.269 35 E C 0.539 177.090 176.600 -0.082 0.000 0.937 35 E CA -0.058 56.317 56.400 -0.042 0.000 0.793 35 E CB 1.237 30.865 29.700 -0.119 0.000 1.314 35 E HN 0.471 nan 8.360 nan 0.000 0.447 36 T N -2.307 112.177 114.554 -0.116 0.000 2.882 36 T HA 0.229 4.579 4.350 -0.000 0.000 0.287 36 T C -1.939 172.655 174.700 -0.176 0.000 1.014 36 T CA -1.523 60.507 62.100 -0.116 0.000 1.049 36 T CB 1.050 69.856 68.868 -0.104 0.000 1.001 36 T HN 0.004 nan 8.240 nan 0.000 0.525 37 P HA -0.107 nan 4.420 nan 0.000 0.216 37 P C 1.436 178.589 177.300 -0.245 0.000 1.150 37 P CA 1.127 64.148 63.100 -0.132 0.000 0.837 37 P CB 0.063 31.737 31.700 -0.043 0.000 0.786 38 E N -0.881 119.197 120.200 -0.203 0.000 2.077 38 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 38 E C 1.557 177.968 176.600 -0.315 0.000 0.989 38 E CA 1.674 57.940 56.400 -0.222 0.000 0.800 38 E CB -0.502 29.116 29.700 -0.138 0.000 0.746 38 E HN 0.101 nan 8.360 nan 0.000 0.452 39 T N 0.300 114.638 114.554 -0.361 0.000 2.708 39 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 39 T C 1.892 176.008 174.700 -0.973 0.000 1.037 39 T CA 1.336 63.121 62.100 -0.525 0.000 1.146 39 T CB -0.174 68.424 68.868 -0.449 0.000 0.865 39 T HN 0.040 nan 8.240 nan 0.000 0.435 40 V N 1.763 121.108 119.914 -0.949 0.000 2.343 40 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 40 V C 2.886 178.625 176.094 -0.591 0.000 1.051 40 V CA 1.706 63.451 62.300 -0.926 0.000 1.036 40 V CB -1.241 30.296 31.823 -0.477 0.000 0.654 40 V HN 0.529 nan 8.190 nan 0.000 0.451 41 A N 0.059 122.431 122.820 -0.746 0.000 1.917 41 A HA -0.207 4.112 4.320 -0.000 0.000 0.219 41 A C 2.436 179.857 177.584 -0.273 0.000 1.182 41 A CA 2.358 53.980 52.037 -0.691 0.000 0.633 41 A CB -0.830 17.782 19.000 -0.646 0.000 0.819 41 A HN 0.603 nan 8.150 nan 0.000 0.448 42 A N -1.122 121.551 122.820 -0.246 0.000 1.902 42 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 42 A C 1.957 179.616 177.584 0.124 0.000 1.181 42 A CA 1.545 53.543 52.037 -0.066 0.000 0.623 42 A CB -0.872 18.091 19.000 -0.062 0.000 0.818 42 A HN 0.742 nan 8.150 nan 0.000 0.443 43 W N 0.357 121.671 121.300 0.022 0.000 2.321 43 W HA -0.132 4.528 4.660 -0.001 0.000 0.306 43 W C 2.049 178.602 176.519 0.057 0.000 1.217 43 W CA 1.124 58.536 57.345 0.112 0.000 1.257 43 W CB -1.181 28.399 29.460 0.199 0.000 1.145 43 W HN 0.527 nan 8.180 nan 0.000 0.509 44 E N -0.677 119.649 120.200 0.209 0.000 2.478 44 E HA -0.142 4.208 4.350 -0.000 0.000 0.198 44 E C 1.241 177.889 176.600 0.080 0.000 1.046 44 E CA 0.542 57.002 56.400 0.100 0.000 0.870 44 E CB -0.323 29.439 29.700 0.103 0.000 0.818 44 E HN 0.107 nan 8.360 nan 0.000 0.527 45 N N -0.252 118.499 118.700 0.085 0.000 2.235 45 N HA 0.027 4.766 4.740 -0.000 0.000 0.209 45 N C 0.507 176.070 175.510 0.088 0.000 1.122 45 N CA 0.631 53.721 53.050 0.066 0.000 0.845 45 N CB 0.802 39.312 38.487 0.037 0.000 1.004 45 N HN 0.150 nan 8.380 nan 0.000 0.499 46 G N 0.332 109.210 108.800 0.131 0.000 2.141 46 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 46 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 46 G C 0.127 175.119 174.900 0.154 0.000 0.984 46 G CA 0.104 45.287 45.100 0.139 0.000 0.660 46 G HN 0.512 nan 8.290 nan 0.000 0.525 47 E N 0.118 120.438 120.200 0.200 0.000 2.349 47 E HA 0.390 4.740 4.350 -0.000 0.000 0.201 47 E C 1.791 178.549 176.600 0.265 0.000 1.087 47 E CA 0.207 56.727 56.400 0.200 0.000 1.128 47 E CB 0.334 30.138 29.700 0.174 0.000 1.188 47 E HN 0.404 nan 8.360 nan 0.000 0.445 48 G N 0.197 109.126 108.800 0.215 0.000 3.284 48 G HA2 0.015 3.975 3.960 -0.000 0.000 0.236 48 G HA3 0.015 3.975 3.960 -0.000 0.000 0.236 48 G C 1.209 176.005 174.900 -0.174 0.000 1.158 48 G CA 0.120 45.203 45.100 -0.028 0.000 0.774 48 G HN 0.356 nan 8.290 nan 0.000 0.545 49 G N 0.853 109.620 108.800 -0.056 0.000 2.448 49 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.219 49 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.219 49 G C 1.340 176.176 174.900 -0.107 0.000 1.127 49 G CA 0.447 45.498 45.100 -0.081 0.000 0.766 49 G HN 0.387 nan 8.290 nan 0.000 0.552 50 E N 0.042 120.191 120.200 -0.085 0.000 2.474 50 E HA 0.184 4.533 4.350 -0.000 0.000 0.195 50 E C 0.765 177.292 176.600 -0.122 0.000 1.039 50 E CA -0.330 56.024 56.400 -0.077 0.000 0.881 50 E CB 0.159 29.845 29.700 -0.024 0.000 0.970 50 E HN 0.369 nan 8.360 nan 0.000 0.486 51 L N 2.300 123.387 121.223 -0.226 0.000 2.525 51 L HA -0.000 4.339 4.340 -0.000 0.000 0.278 51 L C 1.167 177.890 176.870 -0.244 0.000 1.218 51 L CA 0.193 54.853 54.840 -0.300 0.000 0.878 51 L CB 0.061 41.774 42.059 -0.577 0.000 1.127 51 L HN 0.022 nan 8.230 nan 0.000 0.492 52 T N -0.132 114.316 114.554 -0.178 0.000 2.847 52 T HA 0.181 4.531 4.350 -0.000 0.000 0.279 52 T C 0.937 175.548 174.700 -0.149 0.000 0.984 52 T CA -0.845 61.174 62.100 -0.135 0.000 0.988 52 T CB 1.252 70.069 68.868 -0.085 0.000 1.040 52 T HN 0.479 nan 8.240 nan 0.000 0.528 53 L N 1.282 122.436 121.223 -0.114 0.000 2.012 53 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 53 L C 2.614 179.434 176.870 -0.083 0.000 1.073 53 L CA 2.264 57.045 54.840 -0.099 0.000 0.748 53 L CB -1.574 40.443 42.059 -0.070 0.000 0.891 53 L HN 0.963 nan 8.230 nan 0.000 0.431 54 T N -0.617 113.896 114.554 -0.067 0.000 2.652 54 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 54 T C 1.827 176.495 174.700 -0.053 0.000 1.039 54 T CA 2.010 64.080 62.100 -0.051 0.000 1.153 54 T CB -0.267 68.577 68.868 -0.039 0.000 0.863 54 T HN 0.502 nan 8.240 nan 0.000 0.428 55 Q N 0.293 120.049 119.800 -0.074 0.000 2.084 55 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 55 Q C 2.443 178.376 176.000 -0.111 0.000 0.978 55 Q CA 1.109 56.864 55.803 -0.079 0.000 0.844 55 Q CB -0.414 28.254 28.738 -0.116 0.000 0.898 55 Q HN 0.476 nan 8.270 nan 0.000 0.426 56 L N -0.238 120.886 121.223 -0.165 0.000 2.046 56 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 56 L C 2.429 179.272 176.870 -0.045 0.000 1.077 56 L CA 1.165 55.909 54.840 -0.160 0.000 0.747 56 L CB -0.866 41.064 42.059 -0.215 0.000 0.896 56 L HN 0.345 nan 8.230 nan 0.000 0.432 57 G N -0.377 108.403 108.800 -0.034 0.000 2.440 57 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 57 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 57 G C 1.771 176.702 174.900 0.051 0.000 1.154 57 G CA 0.818 45.922 45.100 0.007 0.000 0.767 57 G HN 0.267 nan 8.290 nan 0.000 0.552 58 R N -0.078 120.446 120.500 0.041 0.000 2.073 58 R HA 0.080 4.420 4.340 -0.000 0.000 0.229 58 R C 2.621 179.008 176.300 0.146 0.000 1.120 58 R CA 0.926 57.084 56.100 0.095 0.000 0.967 58 R CB -0.307 30.036 30.300 0.072 0.000 0.862 58 R HN 0.417 nan 8.270 nan 0.000 0.436 59 I N 0.916 121.553 120.570 0.110 0.000 2.151 59 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 59 I C 2.589 178.790 176.117 0.140 0.000 1.080 59 I CA 1.564 62.953 61.300 0.149 0.000 1.339 59 I CB -0.419 37.666 38.000 0.141 0.000 1.039 59 I HN 0.289 nan 8.210 nan 0.000 0.409 60 A N 0.034 122.927 122.820 0.122 0.000 1.877 60 A HA -0.321 3.999 4.320 -0.000 0.000 0.216 60 A C 2.200 179.849 177.584 0.108 0.000 1.186 60 A CA 2.286 54.386 52.037 0.106 0.000 0.620 60 A CB -1.068 17.986 19.000 0.090 0.000 0.822 60 A HN 0.578 nan 8.150 nan 0.000 0.443 61 H N 0.432 119.527 119.070 0.042 0.000 2.290 61 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 61 H C 1.970 177.323 175.328 0.042 0.000 1.087 61 H CA 2.953 59.022 56.048 0.036 0.000 1.291 61 H CB -0.368 29.412 29.762 0.031 0.000 1.369 61 H HN 0.326 nan 8.280 nan 0.000 0.492 62 V N -0.856 119.064 119.914 0.010 0.000 2.759 62 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 62 V C 2.005 178.067 176.094 -0.053 0.000 1.080 62 V CA 1.726 63.992 62.300 -0.056 0.000 1.101 62 V CB -0.726 31.142 31.823 0.075 0.000 0.698 62 V HN 0.382 nan 8.190 nan 0.000 0.477 63 L N 1.363 122.581 121.223 -0.009 0.000 2.611 63 L HA 0.466 4.805 4.340 -0.000 0.000 0.229 63 L C 1.765 178.619 176.870 -0.027 0.000 1.137 63 L CA 0.559 55.398 54.840 -0.002 0.000 0.901 63 L CB -0.568 41.512 42.059 0.035 0.000 1.098 63 L HN 0.614 nan 8.230 nan 0.000 0.456 64 G N 0.490 109.246 108.800 -0.073 0.000 2.249 64 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.273 64 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.273 64 G C 0.213 175.102 174.900 -0.018 0.000 1.036 64 G CA 0.726 45.785 45.100 -0.068 0.000 0.824 64 G HN 0.365 nan 8.290 nan 0.000 0.504 65 T N -1.555 113.003 114.554 0.007 0.000 2.590 65 T HA 0.783 5.133 4.350 -0.000 0.000 0.282 65 T C 0.339 175.066 174.700 0.044 0.000 0.989 65 T CA 0.823 62.938 62.100 0.025 0.000 1.091 65 T CB 1.230 70.112 68.868 0.023 0.000 1.460 65 T HN 1.293 nan 8.240 nan 0.000 0.499 66 S N -0.220 115.506 115.700 0.044 0.000 2.664 66 S HA 0.547 5.017 4.470 -0.000 0.000 0.304 66 S C 1.393 176.025 174.600 0.054 0.000 1.099 66 S CA -0.790 57.438 58.200 0.047 0.000 1.003 66 S CB 0.721 63.943 63.200 0.037 0.000 1.092 66 S HN 0.631 nan 8.310 nan 0.000 0.525 67 I N 1.361 121.959 120.570 0.047 0.000 2.264 67 I HA -0.092 4.077 4.170 -0.000 0.000 0.248 67 I C 2.678 178.826 176.117 0.052 0.000 1.111 67 I CA 1.615 62.943 61.300 0.047 0.000 1.382 67 I CB -0.919 37.088 38.000 0.012 0.000 1.060 67 I HN 0.946 nan 8.210 nan 0.000 0.418 68 G N 0.513 109.336 108.800 0.038 0.000 2.442 68 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.219 68 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.219 68 G C 1.812 176.739 174.900 0.044 0.000 1.141 68 G CA 0.818 45.940 45.100 0.036 0.000 0.763 68 G HN 0.513 nan 8.290 nan 0.000 0.554 69 A N 0.071 122.918 122.820 0.045 0.000 2.067 69 A HA 0.255 4.575 4.320 -0.000 0.000 0.219 69 A C 2.148 179.761 177.584 0.049 0.000 1.158 69 A CA 0.797 52.858 52.037 0.040 0.000 0.661 69 A CB -0.161 18.858 19.000 0.033 0.000 0.801 69 A HN 0.375 nan 8.150 nan 0.000 0.452 70 L N 0.075 121.348 121.223 0.083 0.000 2.640 70 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 70 L C 0.438 177.429 176.870 0.200 0.000 1.123 70 L CA 0.332 55.246 54.840 0.123 0.000 0.900 70 L CB -0.055 42.132 42.059 0.213 0.000 1.146 70 L HN 0.416 nan 8.230 nan 0.000 0.484 71 T N -2.744 111.891 114.554 0.135 0.000 2.908 71 T HA 0.562 4.911 4.350 -0.000 0.000 0.290 71 T C -2.729 172.015 174.700 0.073 0.000 1.034 71 T CA -2.092 60.081 62.100 0.122 0.000 1.010 71 T CB 2.041 70.954 68.868 0.075 0.000 1.068 71 T HN -0.241 nan 8.240 nan 0.000 0.481 72 P HA 0.321 nan 4.420 nan 0.000 0.272 72 P C -2.145 175.174 177.300 0.032 0.000 1.230 72 P CA -1.062 62.065 63.100 0.044 0.000 0.788 72 P CB -0.642 31.083 31.700 0.042 0.000 0.949 73 P HA 0.064 nan 4.420 nan 0.000 0.275 73 P C 0.724 178.035 177.300 0.017 0.000 1.270 73 P CA -0.258 62.854 63.100 0.020 0.000 0.791 73 P CB 0.240 31.951 31.700 0.018 0.000 1.089 74 A N -0.199 122.629 122.820 0.014 0.000 1.978 74 A HA 0.225 4.544 4.320 -0.000 0.000 0.220 74 A C 1.181 178.772 177.584 0.011 0.000 1.170 74 A CA 1.902 53.946 52.037 0.012 0.000 0.636 74 A CB -1.437 17.569 19.000 0.010 0.000 0.810 74 A HN 1.059 nan 8.150 nan 0.000 0.448 75 G N -1.948 106.860 108.800 0.012 0.000 2.408 75 G HA2 0.114 4.074 3.960 -0.000 0.000 0.682 75 G HA3 0.114 4.074 3.960 -0.000 0.000 0.682 75 G C -1.026 173.880 174.900 0.009 0.000 1.303 75 G CA -0.122 44.985 45.100 0.011 0.000 0.966 75 G HN 0.653 nan 8.290 nan 0.000 0.560 76 N N 0.678 119.383 118.700 0.008 0.000 2.483 76 N HA 0.472 5.211 4.740 -0.000 0.000 0.267 76 N C -0.135 175.379 175.510 0.006 0.000 0.998 76 N CA -0.035 53.019 53.050 0.007 0.000 0.918 76 N CB 1.534 40.025 38.487 0.006 0.000 1.215 76 N HN 0.621 nan 8.380 nan 0.000 0.500 77 D N 2.976 123.380 120.400 0.005 0.000 2.462 77 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 77 D C 0.386 176.688 176.300 0.004 0.000 1.173 77 D CA -0.064 53.939 54.000 0.005 0.000 0.831 77 D CB 0.075 40.879 40.800 0.006 0.000 1.001 77 D HN 0.301 nan 8.370 nan 0.000 0.499 78 L N -0.054 121.170 121.223 0.003 0.000 2.416 78 L HA 0.407 4.747 4.340 -0.000 0.000 0.262 78 L C -0.081 176.789 176.870 0.001 0.000 1.093 78 L CA -0.826 54.015 54.840 0.001 0.000 0.801 78 L CB 1.007 43.066 42.059 -0.000 0.000 1.191 78 L HN -0.128 nan 8.230 nan 0.000 0.459 79 D N 0.725 121.125 120.400 -0.001 0.000 2.464 79 D HA 0.154 4.794 4.640 -0.000 0.000 0.243 79 D C -0.727 175.572 176.300 -0.003 0.000 1.104 79 D CA -0.383 53.616 54.000 -0.001 0.000 0.883 79 D CB 0.382 41.182 40.800 -0.001 0.000 1.050 79 D HN 0.417 nan 8.370 nan 0.000 0.524 80 D N 3.169 123.567 120.400 -0.003 0.000 2.689 80 D HA -0.141 4.498 4.640 -0.000 0.000 0.237 80 D C 1.146 177.443 176.300 -0.006 0.000 1.148 80 D CA 1.709 55.707 54.000 -0.004 0.000 0.656 80 D CB -1.191 39.606 40.800 -0.004 0.000 1.050 80 D HN 0.832 nan 8.370 nan 0.000 0.426 81 G N -2.557 106.239 108.800 -0.005 0.000 2.175 81 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.244 81 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.244 81 G C 0.321 175.216 174.900 -0.009 0.000 0.982 81 G CA 0.628 45.724 45.100 -0.008 0.000 0.641 81 G HN 1.425 nan 8.290 nan 0.000 0.527 82 V N -1.767 118.143 119.914 -0.008 0.000 2.962 82 V HA 0.932 5.052 4.120 -0.000 0.000 0.313 82 V C -0.305 175.786 176.094 -0.005 0.000 1.099 82 V CA -1.056 61.238 62.300 -0.009 0.000 0.971 82 V CB 2.497 34.313 31.823 -0.011 0.000 1.028 82 V HN 0.953 nan 8.190 nan 0.000 0.430 83 I N 2.925 123.492 120.570 -0.005 0.000 2.686 83 I HA 0.702 4.872 4.170 -0.000 0.000 0.295 83 I C -1.484 174.632 176.117 -0.001 0.000 1.114 83 I CA -0.908 60.391 61.300 -0.001 0.000 1.038 83 I CB 1.978 39.979 38.000 0.001 0.000 1.238 83 I HN 0.799 nan 8.210 nan 0.000 0.420 84 I N 6.100 126.671 120.570 0.001 0.000 2.509 84 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 84 I C -0.826 175.295 176.117 0.007 0.000 1.020 84 I CA -0.469 60.832 61.300 0.002 0.000 1.088 84 I CB 2.028 40.029 38.000 0.001 0.000 1.267 84 I HN 0.525 nan 8.210 nan 0.000 0.430 85 Q N 6.174 125.979 119.800 0.010 0.000 2.325 85 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 85 Q C -1.155 174.854 176.000 0.015 0.000 1.020 85 Q CA -0.893 54.919 55.803 0.014 0.000 0.785 85 Q CB 1.466 30.215 28.738 0.018 0.000 1.259 85 Q HN 0.484 nan 8.270 nan 0.000 0.452 86 M N 4.700 124.309 119.600 0.014 0.000 2.241 86 M HA 0.171 4.651 4.480 -0.000 0.000 0.335 86 M C -1.619 174.693 176.300 0.019 0.000 1.122 86 M CA -2.170 53.139 55.300 0.015 0.000 1.164 86 M CB 0.086 32.694 32.600 0.013 0.000 1.459 86 M HN 0.530 nan 8.290 nan 0.000 0.461 87 P HA -0.138 nan 4.420 nan 0.000 0.218 87 P C 0.205 177.520 177.300 0.025 0.000 1.148 87 P CA 1.409 64.524 63.100 0.025 0.000 0.822 87 P CB 0.122 31.836 31.700 0.024 0.000 0.784 88 D N -0.201 120.212 120.400 0.021 0.000 2.370 88 D HA 0.024 4.664 4.640 -0.000 0.000 0.230 88 D C 1.160 177.472 176.300 0.021 0.000 1.143 88 D CA 0.303 54.315 54.000 0.020 0.000 0.834 88 D CB 0.021 40.831 40.800 0.017 0.000 0.944 88 D HN 0.400 nan 8.370 nan 0.000 0.504 89 E N -0.040 120.173 120.200 0.022 0.000 2.473 89 E HA 0.085 4.435 4.350 -0.000 0.000 0.204 89 E C 0.215 176.831 176.600 0.027 0.000 0.994 89 E CA -0.172 56.242 56.400 0.022 0.000 0.945 89 E CB 0.623 30.335 29.700 0.020 0.000 0.990 89 E HN 0.085 nan 8.360 nan 0.000 0.493 90 R N 2.593 123.112 120.500 0.033 0.000 2.421 90 R HA 0.126 4.465 4.340 -0.000 0.000 0.305 90 R C -2.382 173.944 176.300 0.044 0.000 1.039 90 R CA -1.245 54.880 56.100 0.041 0.000 1.003 90 R CB -0.327 30.002 30.300 0.049 0.000 0.959 90 R HN -0.070 nan 8.270 nan 0.000 0.427 91 P HA 0.111 nan 4.420 nan 0.000 0.272 91 P C -0.580 176.762 177.300 0.070 0.000 1.223 91 P CA -0.029 63.101 63.100 0.050 0.000 0.784 91 P CB 0.669 32.395 31.700 0.043 0.000 0.923 92 I N 1.830 122.445 120.570 0.074 0.000 2.534 92 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 92 I C -0.715 175.471 176.117 0.115 0.000 1.077 92 I CA -0.730 60.630 61.300 0.101 0.000 1.051 92 I CB 1.769 39.816 38.000 0.078 0.000 1.234 92 I HN 0.144 nan 8.210 nan 0.000 0.425 93 L N 7.035 128.367 121.223 0.181 0.000 2.334 93 L HA 0.612 4.952 4.340 -0.000 0.000 0.276 93 L C -0.899 176.133 176.870 0.271 0.000 1.014 93 L CA -0.571 54.393 54.840 0.208 0.000 0.815 93 L CB 1.866 44.043 42.059 0.197 0.000 1.268 93 L HN 0.651 nan 8.230 nan 0.000 0.428 94 K N 2.708 123.224 120.400 0.193 0.000 2.206 94 K HA 0.535 4.854 4.320 -0.000 0.000 0.264 94 K C -0.119 176.605 176.600 0.207 0.000 0.967 94 K CA -0.687 55.689 56.287 0.148 0.000 0.844 94 K CB 1.818 34.369 32.500 0.086 0.000 1.099 94 K HN 0.706 nan 8.250 nan 0.000 0.441 95 G N 2.410 111.348 108.800 0.230 0.000 2.394 95 G HA2 0.390 4.350 3.960 -0.000 0.000 0.298 95 G HA3 0.390 4.350 3.960 -0.000 0.000 0.298 95 G C -0.516 174.526 174.900 0.237 0.000 1.087 95 G CA -0.504 44.774 45.100 0.297 0.000 1.035 95 G HN 0.377 nan 8.290 nan 0.000 0.420 96 V N 3.745 123.759 119.914 0.165 0.000 2.555 96 V HA 0.597 4.716 4.120 -0.000 0.000 0.302 96 V C 0.023 176.169 176.094 0.087 0.000 1.038 96 V CA -0.965 61.429 62.300 0.156 0.000 0.887 96 V CB 1.823 33.709 31.823 0.105 0.000 0.991 96 V HN 0.753 nan 8.190 nan 0.000 0.434 97 R N 2.692 123.272 120.500 0.133 0.000 2.483 97 R HA 0.431 4.771 4.340 -0.000 0.000 0.303 97 R C -1.084 175.294 176.300 0.130 0.000 0.987 97 R CA -0.724 55.390 56.100 0.024 0.000 0.881 97 R CB 1.360 31.492 30.300 -0.279 0.000 1.177 97 R HN 0.768 nan 8.270 nan 0.000 0.451 98 D N 2.579 123.018 120.400 0.066 0.000 2.723 98 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 98 D C -0.469 175.871 176.300 0.066 0.000 1.138 98 D CA 0.905 54.942 54.000 0.061 0.000 0.676 98 D CB -0.819 40.018 40.800 0.063 0.000 1.069 98 D HN 0.816 nan 8.370 nan 0.000 0.430 99 N N -2.184 116.555 118.700 0.065 0.000 2.725 99 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 99 N C -0.571 174.973 175.510 0.058 0.000 1.103 99 N CA 1.018 54.101 53.050 0.054 0.000 0.707 99 N CB -0.931 37.575 38.487 0.033 0.000 1.043 99 N HN 0.301 nan 8.380 nan 0.000 0.553 100 V N 0.794 120.772 119.914 0.106 0.000 2.487 100 V HA 0.223 4.343 4.120 -0.000 0.000 0.298 100 V C -0.037 176.138 176.094 0.136 0.000 1.028 100 V CA -0.861 61.480 62.300 0.068 0.000 0.860 100 V CB 2.211 34.046 31.823 0.020 0.000 0.991 100 V HN -0.019 nan 8.190 nan 0.000 0.427 101 D N 3.283 123.695 120.400 0.019 0.000 2.390 101 D HA 0.177 4.816 4.640 -0.000 0.000 0.249 101 D C -0.081 176.169 176.300 -0.085 0.000 1.144 101 D CA 0.355 54.376 54.000 0.036 0.000 0.880 101 D CB 1.240 42.023 40.800 -0.029 0.000 1.182 101 D HN 0.516 nan 8.370 nan 0.000 0.451 102 Y N 0.662 120.861 120.300 -0.170 0.000 2.559 102 Y HA 0.161 4.710 4.550 -0.000 0.000 0.279 102 Y C -0.088 175.302 175.900 -0.850 0.000 1.117 102 Y CA 0.149 57.983 58.100 -0.442 0.000 1.263 102 Y CB 0.377 38.626 38.460 -0.351 0.000 1.230 102 Y HN 0.332 nan 8.280 nan 0.000 0.528 103 Y N -1.256 119.038 120.300 -0.010 0.000 2.524 103 Y HA 0.603 5.152 4.550 -0.000 0.000 0.347 103 Y C -0.839 174.845 175.900 -0.359 0.000 1.005 103 Y CA -1.826 56.125 58.100 -0.248 0.000 1.025 103 Y CB 1.772 39.958 38.460 -0.457 0.000 1.275 103 Y HN -0.510 nan 8.280 nan 0.000 0.460 104 V N 2.781 122.555 119.914 -0.234 0.000 2.487 104 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 104 V C -1.299 174.626 176.094 -0.281 0.000 1.028 104 V CA -1.237 60.939 62.300 -0.205 0.000 0.860 104 V CB 1.198 32.983 31.823 -0.062 0.000 0.991 104 V HN 0.617 nan 8.190 nan 0.000 0.427 105 Y N 2.775 123.146 120.300 0.119 0.000 2.342 105 Y HA 0.406 4.956 4.550 -0.000 0.000 0.338 105 Y C 0.430 176.375 175.900 0.076 0.000 0.965 105 Y CA -0.364 57.796 58.100 0.100 0.000 1.159 105 Y CB 1.165 39.673 38.460 0.080 0.000 1.157 105 Y HN 0.663 nan 8.280 nan 0.000 0.486 106 N N 2.824 121.646 118.700 0.203 0.000 2.527 106 N HA 0.303 5.043 4.740 -0.000 0.000 0.236 106 N C -1.443 174.144 175.510 0.129 0.000 0.999 106 N CA -0.297 52.834 53.050 0.135 0.000 0.935 106 N CB 0.381 38.927 38.487 0.098 0.000 1.132 106 N HN 0.594 nan 8.380 nan 0.000 0.511 107 C N 4.674 124.040 119.300 0.109 0.000 2.555 107 C HA 0.258 4.717 4.460 -0.000 0.000 0.385 107 C C 0.863 175.892 174.990 0.066 0.000 1.296 107 C CA -0.666 58.402 59.018 0.084 0.000 1.757 107 C CB -1.582 26.196 27.740 0.063 0.000 2.445 107 C HN 0.631 nan 8.230 nan 0.000 0.571 108 L N 3.311 124.573 121.223 0.065 0.000 2.569 108 L HA 0.450 4.790 4.340 -0.000 0.000 0.247 108 L C 0.703 177.597 176.870 0.040 0.000 1.135 108 L CA -0.661 54.212 54.840 0.054 0.000 0.812 108 L CB -0.022 42.073 42.059 0.060 0.000 1.431 108 L HN 0.311 nan 8.230 nan 0.000 0.499 109 V N 1.167 121.100 119.914 0.032 0.000 2.814 109 V HA -0.006 4.113 4.120 -0.000 0.000 0.307 109 V C 0.231 176.339 176.094 0.022 0.000 1.089 109 V CA 0.655 62.969 62.300 0.023 0.000 1.212 109 V CB 0.212 32.044 31.823 0.015 0.000 0.912 109 V HN 0.612 nan 8.190 nan 0.000 0.497 110 R N 3.208 123.719 120.500 0.018 0.000 2.867 110 R HA 0.703 5.043 4.340 -0.000 0.000 0.268 110 R C -0.977 175.331 176.300 0.012 0.000 1.014 110 R CA -0.648 55.462 56.100 0.016 0.000 0.946 110 R CB 2.218 32.527 30.300 0.015 0.000 1.208 110 R HN 0.704 nan 8.270 nan 0.000 0.477 111 T N -0.396 114.166 114.554 0.012 0.000 3.041 111 T HA 0.206 4.555 4.350 -0.000 0.000 0.321 111 T C 0.186 174.892 174.700 0.010 0.000 1.184 111 T CA -0.692 61.414 62.100 0.010 0.000 1.050 111 T CB 1.512 70.384 68.868 0.007 0.000 1.159 111 T HN 0.566 nan 8.240 nan 0.000 0.469 112 K N 1.779 122.185 120.400 0.009 0.000 2.362 112 K HA -0.021 4.298 4.320 -0.000 0.000 0.202 112 K C 1.909 178.515 176.600 0.011 0.000 1.045 112 K CA 0.880 57.173 56.287 0.009 0.000 0.936 112 K CB 0.088 32.593 32.500 0.008 0.000 0.747 112 K HN 0.344 nan 8.250 nan 0.000 0.467 113 R N -0.291 120.215 120.500 0.010 0.000 2.275 113 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 113 R C 0.275 176.583 176.300 0.014 0.000 0.989 113 R CA 0.444 56.550 56.100 0.010 0.000 1.016 113 R CB 0.544 30.848 30.300 0.007 0.000 0.918 113 R HN 0.019 nan 8.270 nan 0.000 0.473 114 A N 0.823 123.653 122.820 0.017 0.000 3.300 114 A HA 0.392 4.711 4.320 -0.000 0.000 0.300 114 A C -2.205 175.395 177.584 0.027 0.000 1.099 114 A CA -0.956 51.096 52.037 0.025 0.000 0.846 114 A CB 0.980 19.997 19.000 0.027 0.000 1.255 114 A HN -0.122 nan 8.150 nan 0.000 0.519 115 P HA -0.181 nan 4.420 nan 0.000 0.218 115 P C 1.725 179.035 177.300 0.016 0.000 1.148 115 P CA 2.074 65.184 63.100 0.016 0.000 0.822 115 P CB 0.244 31.951 31.700 0.012 0.000 0.784 116 S N -1.315 114.399 115.700 0.024 0.000 2.522 116 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 116 S C 0.848 175.469 174.600 0.036 0.000 0.986 116 S CA -0.139 58.071 58.200 0.017 0.000 0.929 116 S CB -1.195 62.014 63.200 0.015 0.000 0.769 116 S HN 0.015 nan 8.310 nan 0.000 0.529 117 L N 3.121 124.381 121.223 0.062 0.000 2.565 117 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 117 L C -0.944 175.955 176.870 0.048 0.000 1.137 117 L CA 0.247 55.137 54.840 0.083 0.000 0.915 117 L CB 0.407 42.508 42.059 0.070 0.000 1.232 117 L HN 0.130 nan 8.230 nan 0.000 0.473 118 V N 7.839 127.780 119.914 0.045 0.000 2.380 118 V HA 0.414 4.534 4.120 -0.000 0.000 0.272 118 V C -2.251 173.871 176.094 0.046 0.000 1.011 118 V CA -1.041 61.272 62.300 0.020 0.000 0.826 118 V CB 1.091 32.897 31.823 -0.029 0.000 1.040 118 V HN 0.695 nan 8.190 nan 0.000 0.441 119 P HA 0.670 nan 4.420 nan 0.000 0.292 119 P C -1.094 176.260 177.300 0.091 0.000 1.283 119 P CA -0.496 62.658 63.100 0.091 0.000 0.835 119 P CB 1.965 33.715 31.700 0.084 0.000 1.017 120 L N 1.695 122.989 121.223 0.118 0.000 2.445 120 L HA 0.488 4.827 4.340 -0.000 0.000 0.262 120 L C -0.493 176.470 176.870 0.155 0.000 0.974 120 L CA -1.334 53.593 54.840 0.145 0.000 0.822 120 L CB 2.504 44.676 42.059 0.189 0.000 1.339 120 L HN 0.015 nan 8.230 nan 0.000 0.409 121 V N 2.932 122.934 119.914 0.148 0.000 2.406 121 V HA 0.314 4.434 4.120 -0.000 0.000 0.272 121 V C -0.050 176.139 176.094 0.158 0.000 1.043 121 V CA -0.531 61.850 62.300 0.135 0.000 0.915 121 V CB 1.668 33.552 31.823 0.102 0.000 0.988 121 V HN 0.419 nan 8.190 nan 0.000 0.466 122 V N 4.551 124.564 119.914 0.165 0.000 2.347 122 V HA 0.361 4.481 4.120 -0.000 0.000 0.280 122 V C -0.180 175.987 176.094 0.122 0.000 1.021 122 V CA -0.792 61.615 62.300 0.178 0.000 0.847 122 V CB 1.451 33.477 31.823 0.339 0.000 0.990 122 V HN 0.776 nan 8.190 nan 0.000 0.444 123 D N 3.846 124.278 120.400 0.054 0.000 2.295 123 D HA 0.307 4.947 4.640 -0.000 0.000 0.248 123 D C -0.380 175.940 176.300 0.034 0.000 1.154 123 D CA 0.002 54.020 54.000 0.029 0.000 0.857 123 D CB 2.351 43.144 40.800 -0.011 0.000 1.117 123 D HN 0.272 nan 8.370 nan 0.000 0.468 124 V N 4.284 124.227 119.914 0.047 0.000 2.328 124 V HA 0.145 4.265 4.120 -0.000 0.000 0.278 124 V C 1.235 177.253 176.094 -0.126 0.000 1.021 124 V CA -0.369 61.941 62.300 0.016 0.000 0.838 124 V CB 1.311 33.264 31.823 0.217 0.000 0.999 124 V HN 0.467 nan 8.190 nan 0.000 0.447 125 L N 2.773 123.830 121.223 -0.278 0.000 2.616 125 L HA 0.197 4.537 4.340 -0.000 0.000 0.229 125 L C 1.259 177.953 176.870 -0.293 0.000 1.110 125 L CA 0.424 55.117 54.840 -0.244 0.000 0.884 125 L CB 0.517 42.431 42.059 -0.242 0.000 1.115 125 L HN 0.687 nan 8.230 nan 0.000 0.481 126 T N -0.190 114.155 114.554 -0.349 0.000 2.806 126 T HA 0.171 4.520 4.350 -0.000 0.000 0.290 126 T C 0.105 174.724 174.700 -0.135 0.000 0.966 126 T CA -0.597 61.332 62.100 -0.286 0.000 1.060 126 T CB 0.954 69.669 68.868 -0.255 0.000 0.927 126 T HN 0.252 nan 8.240 nan 0.000 0.485 127 D N 2.982 123.320 120.400 -0.104 0.000 2.670 127 D HA 0.129 4.769 4.640 -0.000 0.000 0.255 127 D C -0.620 175.659 176.300 -0.034 0.000 1.286 127 D CA -0.607 53.367 54.000 -0.043 0.000 0.830 127 D CB -0.283 40.496 40.800 -0.036 0.000 1.065 127 D HN 0.330 nan 8.370 nan 0.000 0.486 128 N N 1.607 120.285 118.700 -0.037 0.000 2.621 128 N HA 0.238 4.977 4.740 -0.000 0.000 0.237 128 N C -2.099 173.393 175.510 -0.031 0.000 0.997 128 N CA -1.634 51.400 53.050 -0.028 0.000 0.918 128 N CB 1.815 40.294 38.487 -0.013 0.000 1.122 128 N HN -0.064 nan 8.380 nan 0.000 0.510 129 P HA -0.146 nan 4.420 nan 0.000 0.219 129 P C 0.994 178.239 177.300 -0.092 0.000 1.146 129 P CA 0.981 63.966 63.100 -0.191 0.000 0.808 129 P CB 0.445 31.807 31.700 -0.563 0.000 0.779 130 D N -0.327 120.044 120.400 -0.049 0.000 2.190 130 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 130 D C 1.176 177.498 176.300 0.036 0.000 0.992 130 D CA 1.226 55.227 54.000 0.001 0.000 0.854 130 D CB -0.581 40.223 40.800 0.005 0.000 0.936 130 D HN 0.054 nan 8.370 nan 0.000 0.462 131 D N -0.223 120.213 120.400 0.061 0.000 2.371 131 D HA 0.039 4.679 4.640 -0.000 0.000 0.221 131 D C 0.255 176.608 176.300 0.087 0.000 0.986 131 D CA 0.378 54.446 54.000 0.114 0.000 0.899 131 D CB -0.377 40.577 40.800 0.256 0.000 0.902 131 D HN 0.238 nan 8.370 nan 0.000 0.530 132 A N 1.045 123.906 122.820 0.069 0.000 2.491 132 A HA 0.182 4.501 4.320 -0.000 0.000 0.261 132 A C 0.406 178.013 177.584 0.039 0.000 1.101 132 A CA -0.057 52.005 52.037 0.042 0.000 0.772 132 A CB 0.116 19.128 19.000 0.020 0.000 1.043 132 A HN -0.091 nan 8.150 nan 0.000 0.501 133 K N 3.334 123.722 120.400 -0.020 0.000 2.293 133 K HA 0.516 4.836 4.320 -0.000 0.000 0.267 133 K C -1.227 175.354 176.600 -0.032 0.000 1.010 133 K CA -0.383 55.910 56.287 0.010 0.000 0.875 133 K CB 0.159 32.636 32.500 -0.039 0.000 1.106 133 K HN 0.410 nan 8.250 nan 0.000 0.450 134 F N 4.116 124.015 119.950 -0.085 0.000 2.538 134 F HA 0.087 4.614 4.527 -0.000 0.000 0.371 134 F C 1.255 176.967 175.800 -0.147 0.000 1.087 134 F CA 0.320 58.259 58.000 -0.103 0.000 1.250 134 F CB 0.333 39.298 39.000 -0.059 0.000 1.110 134 F HN 0.749 nan 8.300 nan 0.000 0.570 135 N N 0.277 118.906 118.700 -0.118 0.000 2.386 135 N HA 0.172 4.912 4.740 -0.000 0.000 0.291 135 N C 0.190 175.674 175.510 -0.044 0.000 1.309 135 N CA 0.049 53.015 53.050 -0.139 0.000 0.948 135 N CB -0.184 38.124 38.487 -0.298 0.000 1.083 135 N HN 0.348 nan 8.380 nan 0.000 0.527 136 S N -3.996 111.656 115.700 -0.079 0.000 2.749 136 S HA 0.534 5.003 4.470 -0.000 0.000 0.246 136 S C 0.560 175.145 174.600 -0.024 0.000 1.023 136 S CA -0.159 58.030 58.200 -0.019 0.000 1.012 136 S CB -1.044 62.148 63.200 -0.013 0.000 0.942 136 S HN 1.211 nan 8.310 nan 0.000 0.531 137 G N 1.465 110.185 108.800 -0.132 0.000 2.690 137 G HA2 0.004 3.964 3.960 -0.000 0.000 0.686 137 G HA3 0.004 3.964 3.960 -0.000 0.000 0.686 137 G C -1.077 173.729 174.900 -0.157 0.000 1.277 137 G CA -0.984 44.038 45.100 -0.130 0.000 0.799 137 G HN 0.452 nan 8.290 nan 0.000 0.613 138 H N 0.333 119.463 119.070 0.099 0.000 2.525 138 H HA 0.685 5.241 4.556 -0.000 0.000 0.340 138 H C 1.476 176.809 175.328 0.008 0.000 1.168 138 H CA 0.017 56.085 56.048 0.033 0.000 1.247 138 H CB 1.539 31.290 29.762 -0.018 0.000 1.568 138 H HN 0.923 nan 8.280 nan 0.000 0.536 139 A N 2.181 125.095 122.820 0.157 0.000 1.972 139 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 139 A C 1.389 178.919 177.584 -0.091 0.000 1.169 139 A CA 1.517 53.596 52.037 0.070 0.000 0.635 139 A CB -0.481 18.562 19.000 0.073 0.000 0.810 139 A HN 0.689 nan 8.150 nan 0.000 0.446 140 G N -1.493 107.250 108.800 -0.095 0.000 2.667 140 G HA2 0.475 4.435 3.960 -0.000 0.000 0.310 140 G HA3 0.475 4.435 3.960 -0.000 0.000 0.310 140 G C -0.643 174.066 174.900 -0.318 0.000 1.259 140 G CA -0.740 44.231 45.100 -0.215 0.000 1.019 140 G HN 0.199 nan 8.290 nan 0.000 0.496 141 N N -0.110 118.256 118.700 -0.557 0.000 2.381 141 N HA 0.335 5.075 4.740 -0.000 0.000 0.254 141 N C -0.495 174.536 175.510 -0.798 0.000 1.264 141 N CA 0.012 52.628 53.050 -0.723 0.000 0.942 141 N CB 1.574 39.637 38.487 -0.707 0.000 1.190 141 N HN 0.648 nan 8.380 nan 0.000 0.495 142 E N 0.119 119.955 120.200 -0.607 0.000 2.308 142 E HA 0.290 4.640 4.350 -0.000 0.000 0.275 142 E C -1.751 174.860 176.600 0.020 0.000 0.890 142 E CA -0.505 55.768 56.400 -0.212 0.000 0.754 142 E CB 1.330 30.940 29.700 -0.149 0.000 1.207 142 E HN 0.356 nan 8.360 nan 0.000 0.426 143 F N 5.173 125.237 119.950 0.191 0.000 2.458 143 F HA 0.565 5.092 4.527 -0.000 0.000 0.336 143 F C -1.846 174.008 175.800 0.089 0.000 1.114 143 F CA -0.524 57.589 58.000 0.189 0.000 0.987 143 F CB 0.679 39.829 39.000 0.250 0.000 1.130 143 F HN 0.351 nan 8.300 nan 0.000 0.458 144 L N 6.642 127.394 121.223 -0.786 0.000 2.354 144 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 144 L C -1.453 174.951 176.870 -0.776 0.000 1.005 144 L CA -0.754 53.710 54.840 -0.626 0.000 0.819 144 L CB 1.987 43.806 42.059 -0.400 0.000 1.311 144 L HN 0.637 nan 8.230 nan 0.000 0.423 145 F N 1.543 121.164 119.950 -0.548 0.000 2.588 145 F HA 0.628 5.155 4.527 -0.000 0.000 0.318 145 F C -0.963 174.730 175.800 -0.179 0.000 1.155 145 F CA -0.868 56.931 58.000 -0.335 0.000 0.967 145 F CB 1.492 40.408 39.000 -0.139 0.000 1.236 145 F HN 0.107 nan 8.300 nan 0.000 0.455 146 V N 8.061 127.572 119.914 -0.671 0.000 2.427 146 V HA 0.124 4.244 4.120 -0.000 0.000 0.268 146 V C 0.913 176.607 176.094 -0.665 0.000 1.046 146 V CA 0.086 62.075 62.300 -0.518 0.000 0.970 146 V CB 0.887 32.484 31.823 -0.377 0.000 1.001 146 V HN 0.913 nan 8.190 nan 0.000 0.476 147 L N 3.218 124.238 121.223 -0.338 0.000 2.253 147 L HA 0.314 4.654 4.340 -0.000 0.000 0.205 147 L C 0.794 177.583 176.870 -0.134 0.000 1.078 147 L CA 0.893 55.616 54.840 -0.195 0.000 0.805 147 L CB 0.228 42.274 42.059 -0.023 0.000 0.963 147 L HN 0.641 nan 8.230 nan 0.000 0.459 148 E N -1.501 118.631 120.200 -0.113 0.000 2.366 148 E HA 0.480 4.830 4.350 -0.000 0.000 0.278 148 E C -0.257 176.300 176.600 -0.073 0.000 0.923 148 E CA -0.112 56.243 56.400 -0.075 0.000 0.761 148 E CB 2.364 32.041 29.700 -0.039 0.000 1.231 148 E HN 0.110 nan 8.360 nan 0.000 0.443 149 G N 2.036 110.801 108.800 -0.058 0.000 2.552 149 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 149 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 149 G C -0.401 174.467 174.900 -0.053 0.000 1.234 149 G CA 0.385 45.460 45.100 -0.043 0.000 0.944 149 G HN 0.637 nan 8.290 nan 0.000 0.568 150 E N -0.826 119.356 120.200 -0.030 0.000 2.290 150 E HA 0.549 4.899 4.350 -0.000 0.000 0.274 150 E C -0.864 175.742 176.600 0.010 0.000 0.889 150 E CA -0.981 55.404 56.400 -0.025 0.000 0.760 150 E CB 1.113 30.807 29.700 -0.009 0.000 1.206 150 E HN 0.448 nan 8.360 nan 0.000 0.419 151 I N 3.345 123.915 120.570 0.000 0.000 2.412 151 I HA 0.211 4.381 4.170 -0.000 0.000 0.296 151 I C -0.364 175.823 176.117 0.117 0.000 0.987 151 I CA -0.548 60.785 61.300 0.055 0.000 1.180 151 I CB 1.408 39.382 38.000 -0.045 0.000 1.340 151 I HN 0.693 nan 8.210 nan 0.000 0.455 152 H N 6.183 125.319 119.070 0.111 0.000 2.641 152 H HA 0.384 4.940 4.556 -0.000 0.000 0.295 152 H C -0.497 174.946 175.328 0.192 0.000 1.070 152 H CA -0.709 55.416 56.048 0.128 0.000 1.257 152 H CB 0.986 30.814 29.762 0.111 0.000 1.393 152 H HN 0.486 nan 8.280 nan 0.000 0.464 153 M N 4.747 124.516 119.600 0.283 0.000 2.264 153 M HA 0.358 4.838 4.480 -0.000 0.000 0.352 153 M C -1.433 175.130 176.300 0.439 0.000 1.173 153 M CA -0.150 55.362 55.300 0.354 0.000 1.075 153 M CB 0.791 33.532 32.600 0.234 0.000 1.621 153 M HN 0.510 nan 8.290 nan 0.000 0.457 154 K N 4.229 124.864 120.400 0.392 0.000 2.371 154 K HA 0.710 5.030 4.320 -0.000 0.000 0.251 154 K C -1.836 175.000 176.600 0.393 0.000 0.934 154 K CA -0.558 55.922 56.287 0.322 0.000 0.798 154 K CB 2.222 34.837 32.500 0.192 0.000 1.204 154 K HN 0.879 nan 8.250 nan 0.000 0.427 155 W N 0.061 121.522 121.300 0.269 0.000 3.075 155 W HA 0.651 5.311 4.660 -0.000 0.000 0.334 155 W C -0.047 176.723 176.519 0.418 0.000 1.243 155 W CA -0.207 57.333 57.345 0.326 0.000 1.170 155 W CB 0.303 29.864 29.460 0.169 0.000 1.452 155 W HN 0.866 nan 8.180 nan 0.000 0.572 156 G N 1.129 110.252 108.800 0.537 0.000 2.662 156 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.236 156 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.236 156 G C -0.982 173.978 174.900 0.100 0.000 1.212 156 G CA 0.215 45.462 45.100 0.246 0.000 0.968 156 G HN 1.027 nan 8.290 nan 0.000 0.576 157 D N 1.709 122.064 120.400 -0.076 0.000 2.295 157 D HA 0.392 5.032 4.640 -0.000 0.000 0.248 157 D C 1.777 177.792 176.300 -0.475 0.000 1.154 157 D CA 0.281 54.159 54.000 -0.205 0.000 0.857 157 D CB 1.126 41.845 40.800 -0.135 0.000 1.117 157 D HN 0.711 nan 8.370 nan 0.000 0.468 158 K N 3.218 123.149 120.400 -0.782 0.000 2.281 158 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 158 K C 0.709 176.972 176.600 -0.561 0.000 1.046 158 K CA 0.973 56.511 56.287 -1.248 0.000 0.938 158 K CB 0.166 32.055 32.500 -1.018 0.000 0.737 158 K HN 0.265 nan 8.250 nan 0.000 0.458 159 E N 1.461 121.458 120.200 -0.339 0.000 2.158 159 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 159 E C -0.136 176.373 176.600 -0.151 0.000 0.982 159 E CA 0.927 57.211 56.400 -0.195 0.000 0.823 159 E CB -0.123 29.493 29.700 -0.141 0.000 0.766 159 E HN 0.762 nan 8.360 nan 0.000 0.468 160 N N 0.558 119.158 118.700 -0.166 0.000 2.716 160 N HA 0.182 4.922 4.740 -0.000 0.000 0.245 160 N C -2.843 172.581 175.510 -0.143 0.000 1.495 160 N CA -1.152 51.825 53.050 -0.121 0.000 0.759 160 N CB 0.972 39.403 38.487 -0.093 0.000 1.261 160 N HN -0.165 nan 8.380 nan 0.000 0.515 161 P HA 0.105 nan 4.420 nan 0.000 0.272 161 P C -0.512 176.647 177.300 -0.235 0.000 1.230 161 P CA -0.158 62.874 63.100 -0.114 0.000 0.788 161 P CB 1.317 33.101 31.700 0.141 0.000 0.949 162 K N 1.576 121.655 120.400 -0.535 0.000 2.144 162 K HA 0.320 4.639 4.320 -0.000 0.000 0.270 162 K C 0.248 176.298 176.600 -0.918 0.000 1.005 162 K CA -0.305 55.460 56.287 -0.870 0.000 0.932 162 K CB 0.925 32.508 32.500 -1.528 0.000 1.021 162 K HN 0.494 nan 8.250 nan 0.000 0.462 163 E N 0.259 120.138 120.200 -0.536 0.000 2.367 163 E HA 0.662 5.011 4.350 -0.000 0.000 0.273 163 E C -1.461 175.169 176.600 0.050 0.000 0.903 163 E CA -1.088 55.236 56.400 -0.127 0.000 0.764 163 E CB 2.266 31.995 29.700 0.049 0.000 1.252 163 E HN 0.600 nan 8.360 nan 0.000 0.446 164 A N 1.786 124.703 122.820 0.162 0.000 2.594 164 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 164 A C -1.591 175.949 177.584 -0.075 0.000 1.071 164 A CA -0.718 51.378 52.037 0.099 0.000 0.685 164 A CB 1.004 20.170 19.000 0.277 0.000 1.285 164 A HN 0.483 nan 8.150 nan 0.000 0.405 165 L N 1.488 122.655 121.223 -0.094 0.000 2.276 165 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 165 L C -0.877 175.968 176.870 -0.043 0.000 1.061 165 L CA -0.303 54.486 54.840 -0.085 0.000 0.807 165 L CB 1.006 43.022 42.059 -0.071 0.000 1.177 165 L HN 0.558 nan 8.230 nan 0.000 0.429 166 L N 5.926 127.121 121.223 -0.047 0.000 2.318 166 L HA 0.463 4.803 4.340 -0.000 0.000 0.277 166 L C -2.163 174.657 176.870 -0.082 0.000 1.008 166 L CA -1.818 52.979 54.840 -0.072 0.000 0.846 166 L CB 1.385 43.380 42.059 -0.106 0.000 1.220 166 L HN 0.360 nan 8.230 nan 0.000 0.423 167 P HA 0.114 nan 4.420 nan 0.000 0.276 167 P C -0.164 177.058 177.300 -0.130 0.000 1.261 167 P CA -0.337 62.716 63.100 -0.079 0.000 0.800 167 P CB 0.533 32.201 31.700 -0.054 0.000 1.066 168 T N 0.375 114.850 114.554 -0.132 0.000 2.933 168 T HA 0.255 4.604 4.350 -0.000 0.000 0.306 168 T C 1.448 176.014 174.700 -0.224 0.000 1.045 168 T CA 1.781 63.763 62.100 -0.197 0.000 1.143 168 T CB -0.720 68.068 68.868 -0.133 0.000 1.003 168 T HN 0.846 nan 8.240 nan 0.000 0.540 169 G N 1.539 110.084 108.800 -0.426 0.000 2.225 169 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.254 169 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.254 169 G C 0.363 175.151 174.900 -0.187 0.000 0.988 169 G CA 0.092 44.990 45.100 -0.337 0.000 0.625 169 G HN 1.235 nan 8.290 nan 0.000 0.527 170 A N 0.142 122.838 122.820 -0.207 0.000 2.425 170 A HA 0.693 5.012 4.320 -0.000 0.000 0.242 170 A C 0.823 178.364 177.584 -0.071 0.000 1.077 170 A CA 1.288 53.267 52.037 -0.098 0.000 0.781 170 A CB 0.386 19.319 19.000 -0.112 0.000 1.020 170 A HN 2.065 nan 8.150 nan 0.000 0.494 171 S N 1.164 116.877 115.700 0.020 0.000 2.570 171 S HA 0.809 5.279 4.470 -0.000 0.000 0.286 171 S C -0.573 173.978 174.600 -0.081 0.000 1.099 171 S CA -0.659 57.544 58.200 0.005 0.000 0.913 171 S CB 1.550 64.896 63.200 0.242 0.000 1.085 171 S HN 1.113 nan 8.310 nan 0.000 0.480 172 M N 2.296 121.767 119.600 -0.214 0.000 2.520 172 M HA 0.684 5.163 4.480 -0.000 0.000 0.283 172 M C -2.428 173.837 176.300 -0.058 0.000 1.237 172 M CA -0.805 54.406 55.300 -0.149 0.000 0.885 172 M CB 2.134 34.588 32.600 -0.244 0.000 1.727 172 M HN 0.882 nan 8.290 nan 0.000 0.468 173 F N 3.935 123.814 119.950 -0.117 0.000 2.507 173 F HA 0.756 5.282 4.527 -0.000 0.000 0.325 173 F C -1.938 173.772 175.800 -0.151 0.000 1.116 173 F CA -0.550 57.432 58.000 -0.029 0.000 0.930 173 F CB 1.547 40.583 39.000 0.060 0.000 1.146 173 F HN 0.237 nan 8.300 nan 0.000 0.447 174 V N 5.783 125.148 119.914 -0.916 0.000 2.378 174 V HA 0.268 4.388 4.120 -0.000 0.000 0.288 174 V C -0.127 175.365 176.094 -1.002 0.000 1.016 174 V CA -0.893 60.942 62.300 -0.776 0.000 0.840 174 V CB 1.359 32.771 31.823 -0.684 0.000 0.994 174 V HN 0.826 nan 8.190 nan 0.000 0.431 175 E N 3.629 123.459 120.200 -0.618 0.000 2.398 175 E HA 0.139 4.488 4.350 -0.000 0.000 0.263 175 E C 0.353 176.798 176.600 -0.258 0.000 1.046 175 E CA -0.424 55.775 56.400 -0.335 0.000 0.908 175 E CB 0.696 30.435 29.700 0.066 0.000 0.963 175 E HN 0.872 nan 8.360 nan 0.000 0.431 176 E N 3.136 123.176 120.200 -0.265 0.000 2.760 176 E HA -0.243 4.106 4.350 -0.000 0.000 0.268 176 E C -0.471 175.937 176.600 -0.320 0.000 0.935 176 E CA 1.052 57.240 56.400 -0.354 0.000 0.960 176 E CB -0.133 29.251 29.700 -0.526 0.000 0.931 176 E HN 0.841 nan 8.360 nan 0.000 0.483 177 H N -1.597 117.479 119.070 0.009 0.000 3.631 177 H HA -0.163 4.393 4.556 -0.000 0.000 0.202 177 H C -0.547 174.803 175.328 0.036 0.000 1.029 177 H CA 0.371 56.429 56.048 0.016 0.000 1.208 177 H CB -1.621 28.156 29.762 0.025 0.000 1.124 177 H HN 0.311 nan 8.280 nan 0.000 0.329 178 V N 2.544 122.529 119.914 0.118 0.000 2.408 178 V HA 0.189 4.308 4.120 -0.000 0.000 0.267 178 V C -1.767 174.480 176.094 0.255 0.000 1.047 178 V CA -1.316 61.087 62.300 0.171 0.000 0.937 178 V CB 0.945 32.841 31.823 0.122 0.000 0.999 178 V HN -0.019 nan 8.190 nan 0.000 0.472 179 P HA 0.271 nan 4.420 nan 0.000 0.271 179 P C -0.747 176.793 177.300 0.401 0.000 1.218 179 P CA 0.234 63.495 63.100 0.267 0.000 0.780 179 P CB 0.460 32.362 31.700 0.335 0.000 0.901 180 H N -0.066 119.002 119.070 -0.003 0.000 3.014 180 H HA 0.857 5.413 4.556 -0.000 0.000 0.337 180 H C -1.819 173.210 175.328 -0.497 0.000 1.320 180 H CA -1.335 54.581 56.048 -0.220 0.000 1.128 180 H CB 1.070 30.840 29.762 0.014 0.000 1.862 180 H HN 0.522 nan 8.280 nan 0.000 0.536 181 A N 1.015 123.549 122.820 -0.476 0.000 2.604 181 A HA 0.669 4.988 4.320 -0.000 0.000 0.295 181 A C -1.930 175.617 177.584 -0.062 0.000 1.067 181 A CA -0.605 51.150 52.037 -0.470 0.000 0.683 181 A CB 1.822 20.415 19.000 -0.679 0.000 1.281 181 A HN 0.776 nan 8.150 nan 0.000 0.407 182 F N -1.015 118.946 119.950 0.018 0.000 2.654 182 F HA 0.884 5.411 4.527 -0.000 0.000 0.308 182 F C -0.136 175.805 175.800 0.235 0.000 1.108 182 F CA -0.152 57.928 58.000 0.134 0.000 0.957 182 F CB 1.382 40.465 39.000 0.138 0.000 1.309 182 F HN 0.932 nan 8.300 nan 0.000 0.446 183 T N -0.814 113.987 114.554 0.411 0.000 0.000 183 T HA 0.881 5.230 4.350 -0.000 0.000 0.000 183 T C -0.303 174.559 174.700 0.270 0.000 0.000 183 T CA -0.604 61.669 62.100 0.290 0.000 0.000 183 T CB 1.153 70.095 68.868 0.124 0.000 0.000 183 T HN 1.340 nan 8.240 nan 0.000 0.000 184 A N 0.529 123.436 122.820 0.145 0.000 2.406 184 A HA 0.694 5.013 4.320 -0.000 0.000 0.243 184 A C 0.971 178.625 177.584 0.116 0.000 1.082 184 A CA -0.197 51.904 52.037 0.105 0.000 0.786 184 A CB -0.841 18.181 19.000 0.036 0.000 1.029 184 A HN 1.625 nan 8.150 nan 0.000 0.495 185 A N 1.067 123.958 122.820 0.117 0.000 2.531 185 A HA 0.383 4.703 4.320 -0.000 0.000 0.236 185 A C 0.687 178.321 177.584 0.084 0.000 1.062 185 A CA 0.174 52.294 52.037 0.139 0.000 0.760 185 A CB -0.230 18.828 19.000 0.097 0.000 0.995 185 A HN 0.933 nan 8.150 nan 0.000 0.501 186 K N 1.603 122.058 120.400 0.091 0.000 2.504 186 K HA 0.230 4.550 4.320 -0.000 0.000 0.278 186 K C 1.315 177.929 176.600 0.023 0.000 1.025 186 K CA 1.709 58.019 56.287 0.038 0.000 1.093 186 K CB -0.555 31.970 32.500 0.041 0.000 0.873 186 K HN 1.903 nan 8.250 nan 0.000 0.483 187 G N 2.716 111.517 108.800 0.003 0.000 2.189 187 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 187 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 187 G C 0.711 175.607 174.900 -0.006 0.000 0.975 187 G CA 1.066 46.163 45.100 -0.005 0.000 0.644 187 G HN 0.922 nan 8.290 nan 0.000 0.537 188 T N -2.060 112.493 114.554 -0.001 0.000 3.129 188 T HA 0.459 4.809 4.350 -0.000 0.000 0.251 188 T C 2.456 177.147 174.700 -0.015 0.000 1.117 188 T CA 1.491 63.589 62.100 -0.003 0.000 1.034 188 T CB 0.322 69.194 68.868 0.006 0.000 0.968 188 T HN 2.243 nan 8.240 nan 0.000 0.526 189 G N 1.581 110.365 108.800 -0.027 0.000 5.045 189 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.229 189 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.229 189 G C 0.291 175.160 174.900 -0.052 0.000 1.440 189 G CA 0.476 45.551 45.100 -0.042 0.000 0.936 189 G HN 1.771 nan 8.290 nan 0.000 0.690 190 S N -0.605 115.072 115.700 -0.038 0.000 2.615 190 S HA 0.996 5.466 4.470 -0.000 0.000 0.269 190 S C -0.552 174.036 174.600 -0.020 0.000 1.161 190 S CA 0.513 58.690 58.200 -0.039 0.000 0.817 190 S CB 1.586 64.755 63.200 -0.051 0.000 1.131 190 S HN 2.508 nan 8.310 nan 0.000 0.467 191 A N 0.715 123.529 122.820 -0.009 0.000 2.588 191 A HA 0.919 5.239 4.320 -0.000 0.000 0.290 191 A C -1.436 176.152 177.584 0.006 0.000 1.136 191 A CA -0.841 51.193 52.037 -0.004 0.000 0.681 191 A CB 1.756 20.761 19.000 0.008 0.000 1.282 191 A HN 1.013 nan 8.150 nan 0.000 0.421 192 K N 0.153 120.545 120.400 -0.013 0.000 2.513 192 K HA 0.631 4.951 4.320 -0.000 0.000 0.251 192 K C -1.976 174.600 176.600 -0.039 0.000 0.939 192 K CA -0.582 55.705 56.287 -0.001 0.000 0.793 192 K CB 1.557 34.057 32.500 0.000 0.000 1.241 192 K HN 0.964 nan 8.250 nan 0.000 0.431 193 L N 1.805 123.018 121.223 -0.017 0.000 2.376 193 L HA 0.662 5.002 4.340 -0.000 0.000 0.258 193 L C -1.039 175.848 176.870 0.028 0.000 1.013 193 L CA -0.880 53.922 54.840 -0.062 0.000 0.822 193 L CB 1.262 43.205 42.059 -0.193 0.000 1.388 193 L HN 0.658 nan 8.230 nan 0.000 0.413 194 I N 1.604 122.215 120.570 0.069 0.000 2.359 194 I HA 0.833 5.003 4.170 -0.000 0.000 0.294 194 I C -0.483 175.688 176.117 0.089 0.000 0.987 194 I CA -0.472 60.907 61.300 0.131 0.000 1.225 194 I CB 1.342 39.472 38.000 0.216 0.000 1.366 194 I HN 1.001 nan 8.210 nan 0.000 0.466 195 A N 7.235 130.123 122.820 0.113 0.000 2.318 195 A HA 0.702 5.022 4.320 -0.000 0.000 0.317 195 A C -1.264 176.418 177.584 0.163 0.000 1.159 195 A CA -0.467 51.632 52.037 0.102 0.000 0.799 195 A CB 1.448 20.517 19.000 0.114 0.000 1.194 195 A HN 0.485 nan 8.150 nan 0.000 0.479 196 V N 4.508 124.565 119.914 0.239 0.000 2.325 196 V HA 0.242 4.362 4.120 -0.000 0.000 0.280 196 V C -0.199 176.085 176.094 0.317 0.000 1.016 196 V CA -0.881 61.586 62.300 0.279 0.000 0.818 196 V CB 1.020 33.044 31.823 0.335 0.000 1.019 196 V HN 0.900 nan 8.190 nan 0.000 0.434 197 N N 5.058 123.848 118.700 0.150 0.000 2.514 197 N HA 0.638 5.378 4.740 -0.000 0.000 0.277 197 N C -0.745 174.844 175.510 0.133 0.000 1.126 197 N CA 0.082 53.139 53.050 0.011 0.000 0.978 197 N CB 1.836 40.212 38.487 -0.185 0.000 1.106 197 N HN 0.652 nan 8.380 nan 0.000 0.461 198 F N 0.000 119.939 119.950 -0.018 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 198 F CA 0.000 57.998 58.000 -0.002 0.000 1.383 198 F CB 0.000 39.008 39.000 0.014 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574