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 3dm5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLDNLGKAL ANTLKKIARA SSVDEALIKE LVRDIQRALI QADVNVRLVL DATA SEQUENCE QLTREIQRRA LEEKPPAGIS KKEHIIKIVY EELTKFLGTE AKPIEIKEKP DATA SEQUENCE TILLMVGIQG SGKTTTVAKL ARYFQKRGYK VGVVCSDTWR PGAYHQLRQL DATA SEQUENCE LDRYHIEVFG NPQEKDAIKL AKEGVDYFKS KGVDIIIVDT AGRHKEDKAL DATA SEQUENCE IEEMKQISNV IHPHEVILVI DGTIGQQAYN QALAFKEATP IGSIIVTKLD DATA SEQUENCE GSAKGGGALS AVAATGAPIK FIGTGEKIDD IEPFDPPRFV SRLLGLGDIQ DATA SEQUENCE GLLEKFKELE KEVEIKEEDI ERFLRGKFTL KDMYAQLEAM RKMGPXXXXX DATA SEQUENCE XXXXXXXXXX XXXXISIGEE RLKKFKVIMD SMTEEELLNP EIINYSRIKR DATA SEQUENCE IARGSGTSTK DVKELLDQYR QMKKLFKSMN KRQLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 V N 5.223 125.175 119.914 0.063 0.000 4.394 2 V HA -0.173 3.948 4.120 0.001 0.000 0.413 2 V C 0.364 176.513 176.094 0.091 0.000 0.674 2 V CA 1.373 63.733 62.300 0.099 0.000 1.706 2 V CB -0.762 31.140 31.823 0.132 0.000 2.080 2 V HN 1.276 nan 8.190 nan 0.000 0.482 3 L N 2.148 123.432 121.223 0.101 0.000 5.036 3 L HA -0.391 3.949 4.340 0.001 0.000 0.395 3 L C 1.571 178.472 176.870 0.052 0.000 0.792 3 L CA 3.348 58.245 54.840 0.095 0.000 2.205 3 L CB -2.072 40.073 42.059 0.143 0.000 1.065 3 L HN 1.685 nan 8.230 nan 0.000 0.632 4 D N -3.117 117.301 120.400 0.030 0.000 4.541 4 D HA -0.420 4.220 4.640 0.001 0.000 0.226 4 D C 1.070 177.378 176.300 0.013 0.000 0.548 4 D CA 1.720 55.731 54.000 0.018 0.000 1.208 4 D CB -1.440 39.375 40.800 0.024 0.000 0.737 4 D HN 0.365 nan 8.370 nan 0.000 0.401 5 N N 0.167 118.879 118.700 0.019 0.000 2.104 5 N HA -0.095 4.646 4.740 0.001 0.000 0.190 5 N C 1.864 177.386 175.510 0.019 0.000 1.024 5 N CA 1.492 54.552 53.050 0.017 0.000 0.853 5 N CB -0.484 38.015 38.487 0.019 0.000 1.008 5 N HN 0.465 nan 8.380 nan 0.000 0.424 6 L N 0.984 122.225 121.223 0.029 0.000 2.046 6 L HA 0.013 4.354 4.340 0.001 0.000 0.208 6 L C 2.075 178.957 176.870 0.021 0.000 1.077 6 L CA 1.774 56.635 54.840 0.036 0.000 0.747 6 L CB -1.161 40.936 42.059 0.062 0.000 0.896 6 L HN 0.148 nan 8.230 nan 0.000 0.432 7 G N -0.535 108.269 108.800 0.006 0.000 2.514 7 G HA2 -0.334 3.627 3.960 0.001 0.000 0.217 7 G HA3 -0.334 3.627 3.960 0.001 0.000 0.217 7 G C 1.699 176.592 174.900 -0.011 0.000 1.198 7 G CA 1.056 46.145 45.100 -0.018 0.000 0.780 7 G HN 0.414 nan 8.290 nan 0.000 0.565 8 K N 0.528 120.924 120.400 -0.006 0.000 2.044 8 K HA -0.060 4.261 4.320 0.001 0.000 0.210 8 K C 2.959 179.558 176.600 -0.001 0.000 1.049 8 K CA 1.192 57.476 56.287 -0.005 0.000 0.927 8 K CB -0.278 32.221 32.500 -0.002 0.000 0.713 8 K HN 0.292 nan 8.250 nan 0.000 0.443 9 A N 1.116 123.938 122.820 0.004 0.000 1.898 9 A HA -0.121 4.200 4.320 0.001 0.000 0.216 9 A C 2.120 179.706 177.584 0.004 0.000 1.181 9 A CA 1.222 53.262 52.037 0.005 0.000 0.620 9 A CB -0.545 18.460 19.000 0.009 0.000 0.819 9 A HN 0.147 nan 8.150 nan 0.000 0.442 10 L N -0.721 120.506 121.223 0.006 0.000 2.027 10 L HA -0.160 4.181 4.340 0.001 0.000 0.206 10 L C 3.098 179.970 176.870 0.003 0.000 1.074 10 L CA 1.093 55.937 54.840 0.007 0.000 0.745 10 L CB -0.596 41.473 42.059 0.017 0.000 0.898 10 L HN 0.400 nan 8.230 nan 0.000 0.433 11 A N 0.216 123.035 122.820 -0.002 0.000 1.986 11 A HA -0.246 4.075 4.320 0.001 0.000 0.220 11 A C 2.031 179.611 177.584 -0.006 0.000 1.171 11 A CA 2.137 54.170 52.037 -0.006 0.000 0.640 11 A CB -0.627 18.365 19.000 -0.012 0.000 0.811 11 A HN 0.468 nan 8.150 nan 0.000 0.451 12 N N -0.392 118.306 118.700 -0.004 0.000 2.270 12 N HA -0.108 4.633 4.740 0.001 0.000 0.181 12 N C 1.955 177.462 175.510 -0.004 0.000 1.016 12 N CA 1.926 54.974 53.050 -0.004 0.000 0.870 12 N CB -0.700 37.785 38.487 -0.003 0.000 0.979 12 N HN 0.741 nan 8.380 nan 0.000 0.431 13 T N -1.139 113.413 114.554 -0.004 0.000 2.867 13 T HA 0.030 4.381 4.350 0.001 0.000 0.268 13 T C 2.003 176.701 174.700 -0.004 0.000 1.057 13 T CA 0.605 62.702 62.100 -0.005 0.000 1.136 13 T CB -0.325 68.539 68.868 -0.006 0.000 0.874 13 T HN 0.077 nan 8.240 nan 0.000 0.466 14 L N 0.007 121.228 121.223 -0.004 0.000 2.131 14 L HA 0.091 4.432 4.340 0.001 0.000 0.206 14 L C 2.973 179.840 176.870 -0.006 0.000 1.087 14 L CA 1.216 56.054 54.840 -0.004 0.000 0.767 14 L CB -0.383 41.674 42.059 -0.004 0.000 0.917 14 L HN 0.251 nan 8.230 nan 0.000 0.441 15 K N 0.345 120.741 120.400 -0.006 0.000 2.063 15 K HA -0.187 4.134 4.320 0.001 0.000 0.208 15 K C 2.137 178.734 176.600 -0.004 0.000 1.048 15 K CA 1.319 57.602 56.287 -0.006 0.000 0.928 15 K CB -0.048 32.448 32.500 -0.007 0.000 0.713 15 K HN 0.185 nan 8.250 nan 0.000 0.442 16 K N 0.722 121.120 120.400 -0.004 0.000 2.032 16 K HA -0.133 4.188 4.320 0.001 0.000 0.209 16 K C 2.096 178.696 176.600 -0.001 0.000 1.048 16 K CA 1.356 57.641 56.287 -0.002 0.000 0.927 16 K CB -0.168 32.330 32.500 -0.003 0.000 0.712 16 K HN 0.149 nan 8.250 nan 0.000 0.441 17 I N 0.821 121.390 120.570 -0.001 0.000 2.226 17 I HA -0.266 3.905 4.170 0.001 0.000 0.245 17 I C 2.488 178.607 176.117 0.002 0.000 1.100 17 I CA 1.202 62.502 61.300 0.001 0.000 1.374 17 I CB -0.618 37.383 38.000 0.000 0.000 1.057 17 I HN 0.162 nan 8.210 nan 0.000 0.413 18 A N 0.784 123.604 122.820 0.000 0.000 2.019 18 A HA -0.175 4.145 4.320 0.001 0.000 0.219 18 A C 2.319 179.904 177.584 0.002 0.000 1.164 18 A CA 1.429 53.467 52.037 0.001 0.000 0.644 18 A CB -0.447 18.551 19.000 -0.003 0.000 0.805 18 A HN 0.401 nan 8.150 nan 0.000 0.449 19 R N -0.767 119.734 120.500 0.001 0.000 2.290 19 R HA 0.330 4.671 4.340 0.001 0.000 0.197 19 R C 0.851 177.152 176.300 0.002 0.000 0.913 19 R CA 0.322 56.422 56.100 0.001 0.000 1.040 19 R CB -0.114 30.186 30.300 -0.000 0.000 0.992 19 R HN 0.416 nan 8.270 nan 0.000 0.500 20 A N 1.396 124.217 122.820 0.003 0.000 2.561 20 A HA -0.030 4.291 4.320 0.001 0.000 0.234 20 A C 1.447 179.033 177.584 0.004 0.000 1.055 20 A CA 0.533 52.572 52.037 0.003 0.000 0.756 20 A CB 0.326 19.328 19.000 0.004 0.000 0.986 20 A HN 0.413 nan 8.150 nan 0.000 0.505 21 S N 1.328 117.030 115.700 0.004 0.000 2.368 21 S HA 0.057 4.527 4.470 0.001 0.000 0.225 21 S C 0.831 175.434 174.600 0.005 0.000 1.030 21 S CA 1.085 59.287 58.200 0.004 0.000 0.999 21 S CB -0.623 62.579 63.200 0.004 0.000 0.844 21 S HN 2.211 nan 8.310 nan 0.000 0.459 22 S N -1.014 114.689 115.700 0.005 0.000 2.588 22 S HA 0.583 5.054 4.470 0.001 0.000 0.269 22 S C -1.278 173.327 174.600 0.008 0.000 1.157 22 S CA -0.896 57.308 58.200 0.006 0.000 0.824 22 S CB 1.576 64.780 63.200 0.006 0.000 1.126 22 S HN 0.262 nan 8.310 nan 0.000 0.464 23 V N 3.266 123.186 119.914 0.010 0.000 2.270 23 V HA 0.399 4.520 4.120 0.001 0.000 0.263 23 V C -0.454 175.647 176.094 0.011 0.000 1.066 23 V CA -0.340 61.968 62.300 0.012 0.000 0.857 23 V CB -0.475 31.359 31.823 0.019 0.000 1.099 23 V HN 0.945 nan 8.190 nan 0.000 0.476 24 D N 2.126 122.531 120.400 0.009 0.000 2.588 24 D HA 0.208 4.848 4.640 0.001 0.000 0.268 24 D C 1.027 177.332 176.300 0.007 0.000 1.176 24 D CA -0.871 53.133 54.000 0.008 0.000 1.080 24 D CB 0.980 41.783 40.800 0.005 0.000 1.186 24 D HN 0.291 nan 8.370 nan 0.000 0.619 25 E N -0.789 119.415 120.200 0.006 0.000 2.208 25 E HA -0.095 4.256 4.350 0.001 0.000 0.193 25 E C 1.827 178.429 176.600 0.003 0.000 0.988 25 E CA 0.902 57.305 56.400 0.005 0.000 0.828 25 E CB -0.235 29.468 29.700 0.004 0.000 0.763 25 E HN 0.482 nan 8.360 nan 0.000 0.478 26 A N 0.809 123.630 122.820 0.002 0.000 1.969 26 A HA -0.130 4.191 4.320 0.001 0.000 0.218 26 A C 2.064 179.648 177.584 0.000 0.000 1.169 26 A CA 0.999 53.036 52.037 0.001 0.000 0.635 26 A CB -0.513 18.487 19.000 0.001 0.000 0.810 26 A HN 0.384 nan 8.150 nan 0.000 0.445 27 L N 0.186 121.410 121.223 0.002 0.000 1.994 27 L HA -0.141 4.200 4.340 0.001 0.000 0.208 27 L C 2.184 179.054 176.870 -0.000 0.000 1.071 27 L CA 1.678 56.519 54.840 0.001 0.000 0.745 27 L CB -0.468 41.593 42.059 0.004 0.000 0.892 27 L HN 0.349 nan 8.230 nan 0.000 0.431 28 I N 0.548 121.118 120.570 0.001 0.000 2.091 28 I HA -0.338 3.833 4.170 0.001 0.000 0.239 28 I C 2.852 178.965 176.117 -0.006 0.000 1.061 28 I CA 2.200 63.498 61.300 -0.002 0.000 1.317 28 I CB -2.095 35.906 38.000 0.001 0.000 1.031 28 I HN 0.351 nan 8.210 nan 0.000 0.401 29 K N 0.856 121.254 120.400 -0.005 0.000 2.160 29 K HA -0.232 4.089 4.320 0.001 0.000 0.206 29 K C 2.033 178.628 176.600 -0.008 0.000 1.047 29 K CA 1.958 58.241 56.287 -0.007 0.000 0.930 29 K CB -1.149 31.348 32.500 -0.005 0.000 0.720 29 K HN 0.669 nan 8.250 nan 0.000 0.450 30 E N -0.274 119.922 120.200 -0.006 0.000 2.107 30 E HA -0.111 4.240 4.350 0.001 0.000 0.191 30 E C 2.115 178.710 176.600 -0.009 0.000 0.982 30 E CA 0.990 57.386 56.400 -0.007 0.000 0.809 30 E CB -0.110 29.587 29.700 -0.004 0.000 0.756 30 E HN 0.403 nan 8.360 nan 0.000 0.459 31 L N 0.753 121.970 121.223 -0.010 0.000 1.989 31 L HA -0.160 4.180 4.340 0.001 0.000 0.211 31 L C 2.311 179.169 176.870 -0.020 0.000 1.071 31 L CA 1.544 56.376 54.840 -0.013 0.000 0.749 31 L CB -0.638 41.413 42.059 -0.013 0.000 0.890 31 L HN 0.048 nan 8.230 nan 0.000 0.431 32 V N 0.094 119.995 119.914 -0.022 0.000 2.332 32 V HA -0.313 3.807 4.120 0.001 0.000 0.248 32 V C 2.790 178.867 176.094 -0.028 0.000 1.055 32 V CA 2.341 64.623 62.300 -0.030 0.000 1.038 32 V CB -0.662 31.144 31.823 -0.028 0.000 0.651 32 V HN 0.491 nan 8.190 nan 0.000 0.450 33 R N -0.502 119.987 120.500 -0.019 0.000 2.090 33 R HA -0.112 4.229 4.340 0.001 0.000 0.228 33 R C 2.058 178.349 176.300 -0.014 0.000 1.110 33 R CA 1.387 57.478 56.100 -0.015 0.000 0.973 33 R CB -0.377 29.917 30.300 -0.011 0.000 0.869 33 R HN 0.468 nan 8.270 nan 0.000 0.440 34 D N 0.746 121.138 120.400 -0.013 0.000 2.149 34 D HA -0.134 4.507 4.640 0.001 0.000 0.198 34 D C 1.775 178.067 176.300 -0.013 0.000 0.990 34 D CA 1.169 55.162 54.000 -0.010 0.000 0.839 34 D CB -0.024 40.770 40.800 -0.009 0.000 0.948 34 D HN 0.215 nan 8.370 nan 0.000 0.460 35 I N 0.455 121.012 120.570 -0.022 0.000 2.286 35 I HA -0.224 3.947 4.170 0.001 0.000 0.245 35 I C 2.376 178.474 176.117 -0.033 0.000 1.104 35 I CA 0.723 62.005 61.300 -0.031 0.000 1.397 35 I CB -0.234 37.734 38.000 -0.053 0.000 1.072 35 I HN -0.043 nan 8.210 nan 0.000 0.417 36 Q N 0.625 120.406 119.800 -0.033 0.000 2.077 36 Q HA -0.242 4.099 4.340 0.001 0.000 0.206 36 Q C 2.400 178.395 176.000 -0.008 0.000 0.989 36 Q CA 1.655 57.443 55.803 -0.025 0.000 0.853 36 Q CB -0.241 28.484 28.738 -0.022 0.000 0.907 36 Q HN 0.430 nan 8.270 nan 0.000 0.418 37 R N 0.021 120.517 120.500 -0.006 0.000 2.081 37 R HA -0.133 4.208 4.340 0.001 0.000 0.235 37 R C 2.308 178.613 176.300 0.008 0.000 1.131 37 R CA 1.204 57.304 56.100 0.002 0.000 0.960 37 R CB -0.340 29.960 30.300 0.000 0.000 0.856 37 R HN 0.250 nan 8.270 nan 0.000 0.436 38 A N 0.908 123.732 122.820 0.007 0.000 1.855 38 A HA -0.151 4.169 4.320 0.001 0.000 0.215 38 A C 1.979 179.581 177.584 0.029 0.000 1.191 38 A CA 1.049 53.095 52.037 0.016 0.000 0.613 38 A CB -0.483 18.526 19.000 0.014 0.000 0.829 38 A HN 0.103 nan 8.150 nan 0.000 0.442 39 L N 0.151 121.391 121.223 0.028 0.000 1.989 39 L HA -0.180 4.161 4.340 0.001 0.000 0.211 39 L C 2.422 179.325 176.870 0.056 0.000 1.071 39 L CA 1.495 56.367 54.840 0.053 0.000 0.749 39 L CB -0.880 41.199 42.059 0.034 0.000 0.890 39 L HN 0.334 nan 8.230 nan 0.000 0.431 40 I N -0.757 119.834 120.570 0.035 0.000 2.264 40 I HA -0.324 3.847 4.170 0.001 0.000 0.248 40 I C 2.485 178.621 176.117 0.031 0.000 1.111 40 I CA 1.253 62.572 61.300 0.032 0.000 1.382 40 I CB -0.982 37.030 38.000 0.019 0.000 1.060 40 I HN 0.525 nan 8.210 nan 0.000 0.418 41 Q N 0.610 120.427 119.800 0.028 0.000 2.291 41 Q HA -0.054 4.287 4.340 0.001 0.000 0.205 41 Q C 1.795 177.815 176.000 0.033 0.000 0.970 41 Q CA 1.308 57.127 55.803 0.026 0.000 0.876 41 Q CB 0.083 28.835 28.738 0.022 0.000 0.935 41 Q HN 0.488 nan 8.270 nan 0.000 0.455 42 A N 0.128 122.975 122.820 0.045 0.000 2.337 42 A HA 0.071 4.391 4.320 0.001 0.000 0.227 42 A C 0.138 177.753 177.584 0.052 0.000 1.259 42 A CA 0.601 52.670 52.037 0.053 0.000 0.870 42 A CB 0.165 19.209 19.000 0.072 0.000 0.927 42 A HN 0.529 nan 8.150 nan 0.000 0.497 43 D N -1.671 118.756 120.400 0.044 0.000 3.017 43 D HA -0.135 4.506 4.640 0.001 0.000 0.220 43 D C -0.411 175.917 176.300 0.046 0.000 1.141 43 D CA 0.898 54.920 54.000 0.037 0.000 0.848 43 D CB -2.016 38.800 40.800 0.028 0.000 1.102 43 D HN 0.210 nan 8.370 nan 0.000 0.427 44 V N 1.333 121.289 119.914 0.070 0.000 2.521 44 V HA 0.107 4.227 4.120 0.001 0.000 0.286 44 V C 1.246 177.383 176.094 0.071 0.000 1.034 44 V CA -0.059 62.298 62.300 0.096 0.000 1.045 44 V CB 0.934 32.870 31.823 0.189 0.000 0.974 44 V HN 0.429 nan 8.190 nan 0.000 0.480 45 N N 4.140 122.867 118.700 0.046 0.000 2.219 45 N HA -0.086 4.654 4.740 0.001 0.000 0.263 45 N C 0.870 176.399 175.510 0.032 0.000 1.269 45 N CA 0.350 53.407 53.050 0.013 0.000 0.831 45 N CB 0.861 39.325 38.487 -0.038 0.000 1.059 45 N HN 0.391 nan 8.380 nan 0.000 0.475 46 V N 4.110 124.031 119.914 0.012 0.000 2.295 46 V HA -0.226 3.894 4.120 0.001 0.000 0.246 46 V C 2.451 178.552 176.094 0.012 0.000 1.049 46 V CA 1.856 64.164 62.300 0.013 0.000 1.024 46 V CB -0.648 31.177 31.823 0.002 0.000 0.648 46 V HN 0.730 nan 8.190 nan 0.000 0.447 47 R N -0.545 119.954 120.500 -0.003 0.000 2.091 47 R HA -0.148 4.193 4.340 0.001 0.000 0.238 47 R C 2.308 178.623 176.300 0.025 0.000 1.136 47 R CA 1.580 57.678 56.100 -0.004 0.000 0.959 47 R CB -0.313 29.970 30.300 -0.029 0.000 0.856 47 R HN 0.439 nan 8.270 nan 0.000 0.437 48 L N -0.181 121.074 121.223 0.053 0.000 2.083 48 L HA -0.178 4.163 4.340 0.001 0.000 0.209 48 L C 2.320 179.297 176.870 0.178 0.000 1.083 48 L CA 0.980 55.915 54.840 0.158 0.000 0.752 48 L CB -0.278 41.907 42.059 0.209 0.000 0.899 48 L HN 0.104 nan 8.230 nan 0.000 0.433 49 V N -0.112 119.865 119.914 0.106 0.000 2.358 49 V HA -0.288 3.833 4.120 0.001 0.000 0.246 49 V C 2.396 178.466 176.094 -0.040 0.000 1.047 49 V CA 1.402 63.704 62.300 0.003 0.000 1.035 49 V CB -0.256 31.575 31.823 0.012 0.000 0.658 49 V HN 0.336 nan 8.190 nan 0.000 0.452 50 L N -0.052 121.166 121.223 -0.009 0.000 2.012 50 L HA -0.287 4.054 4.340 0.001 0.000 0.210 50 L C 2.766 179.624 176.870 -0.020 0.000 1.073 50 L CA 2.390 57.221 54.840 -0.016 0.000 0.748 50 L CB -0.517 41.538 42.059 -0.006 0.000 0.891 50 L HN 0.495 nan 8.230 nan 0.000 0.431 51 Q N -0.026 119.774 119.800 -0.000 0.000 2.084 51 Q HA -0.271 4.070 4.340 0.001 0.000 0.202 51 Q C 2.296 178.284 176.000 -0.019 0.000 0.978 51 Q CA 1.831 57.639 55.803 0.008 0.000 0.844 51 Q CB -0.201 28.564 28.738 0.044 0.000 0.898 51 Q HN 0.437 nan 8.270 nan 0.000 0.426 52 L N 1.259 122.442 121.223 -0.066 0.000 2.027 52 L HA -0.121 4.220 4.340 0.001 0.000 0.206 52 L C 2.451 179.230 176.870 -0.152 0.000 1.074 52 L CA 2.575 57.309 54.840 -0.176 0.000 0.745 52 L CB -0.794 40.948 42.059 -0.529 0.000 0.898 52 L HN 0.487 nan 8.230 nan 0.000 0.433 53 T N -3.920 110.555 114.554 -0.132 0.000 3.055 53 T HA -0.060 4.290 4.350 0.001 0.000 0.265 53 T C 1.968 176.632 174.700 -0.059 0.000 1.111 53 T CA 0.622 62.663 62.100 -0.098 0.000 1.118 53 T CB -0.373 68.443 68.868 -0.086 0.000 0.909 53 T HN 0.353 nan 8.240 nan 0.000 0.501 54 R N 0.566 121.038 120.500 -0.046 0.000 2.119 54 R HA 0.086 4.427 4.340 0.001 0.000 0.222 54 R C 2.516 178.802 176.300 -0.024 0.000 1.088 54 R CA 1.211 57.295 56.100 -0.027 0.000 0.984 54 R CB -0.129 30.161 30.300 -0.017 0.000 0.884 54 R HN 0.430 nan 8.270 nan 0.000 0.447 55 E N 1.363 121.546 120.200 -0.029 0.000 2.072 55 E HA -0.099 4.251 4.350 0.001 0.000 0.190 55 E C 1.697 178.279 176.600 -0.029 0.000 0.982 55 E CA 1.168 57.555 56.400 -0.022 0.000 0.803 55 E CB -0.095 29.593 29.700 -0.020 0.000 0.755 55 E HN 0.229 nan 8.360 nan 0.000 0.453 56 I N 0.458 120.999 120.570 -0.048 0.000 2.179 56 I HA -0.274 3.897 4.170 0.001 0.000 0.242 56 I C 2.737 178.835 176.117 -0.032 0.000 1.088 56 I CA 1.465 62.736 61.300 -0.049 0.000 1.357 56 I CB -0.425 37.535 38.000 -0.068 0.000 1.051 56 I HN 0.297 nan 8.210 nan 0.000 0.409 57 Q N 1.058 120.841 119.800 -0.028 0.000 2.061 57 Q HA -0.277 4.063 4.340 0.001 0.000 0.204 57 Q C 2.432 178.428 176.000 -0.006 0.000 0.984 57 Q CA 1.862 57.655 55.803 -0.016 0.000 0.846 57 Q CB -0.081 28.647 28.738 -0.016 0.000 0.902 57 Q HN 0.336 nan 8.270 nan 0.000 0.421 58 R N 0.099 120.596 120.500 -0.005 0.000 2.070 58 R HA -0.162 4.179 4.340 0.001 0.000 0.232 58 R C 2.254 178.562 176.300 0.014 0.000 1.138 58 R CA 1.748 57.851 56.100 0.004 0.000 0.936 58 R CB -0.179 30.122 30.300 0.003 0.000 0.839 58 R HN 0.212 nan 8.270 nan 0.000 0.429 59 R N 0.024 120.531 120.500 0.012 0.000 2.117 59 R HA -0.145 4.195 4.340 0.001 0.000 0.243 59 R C 2.353 178.683 176.300 0.049 0.000 1.143 59 R CA 1.513 57.631 56.100 0.030 0.000 0.968 59 R CB -0.407 29.900 30.300 0.011 0.000 0.863 59 R HN 0.352 nan 8.270 nan 0.000 0.444 60 A N 1.137 123.972 122.820 0.025 0.000 1.855 60 A HA -0.129 4.192 4.320 0.001 0.000 0.215 60 A C 2.045 179.659 177.584 0.049 0.000 1.191 60 A CA 0.981 53.041 52.037 0.038 0.000 0.613 60 A CB -0.422 18.584 19.000 0.011 0.000 0.829 60 A HN 0.078 nan 8.150 nan 0.000 0.442 61 L N 0.455 121.696 121.223 0.029 0.000 2.043 61 L HA -0.167 4.173 4.340 0.001 0.000 0.212 61 L C 2.119 179.006 176.870 0.028 0.000 1.075 61 L CA 2.415 57.270 54.840 0.024 0.000 0.752 61 L CB -0.751 41.317 42.059 0.014 0.000 0.891 61 L HN 0.786 nan 8.230 nan 0.000 0.432 62 E N -1.368 118.852 120.200 0.033 0.000 2.685 62 E HA 0.192 4.542 4.350 0.001 0.000 0.208 62 E C 0.030 176.652 176.600 0.036 0.000 0.996 62 E CA -0.147 56.270 56.400 0.028 0.000 1.054 62 E CB 0.241 29.953 29.700 0.020 0.000 1.075 62 E HN 0.352 nan 8.360 nan 0.000 0.460 63 E N 1.140 121.375 120.200 0.058 0.000 2.224 63 E HA 0.395 4.746 4.350 0.001 0.000 0.265 63 E C -0.978 175.626 176.600 0.007 0.000 0.878 63 E CA -0.474 55.967 56.400 0.067 0.000 0.759 63 E CB 1.557 31.365 29.700 0.180 0.000 1.164 63 E HN 0.229 nan 8.360 nan 0.000 0.414 64 K N 3.776 124.139 120.400 -0.063 0.000 2.297 64 K HA 0.361 4.682 4.320 0.001 0.000 0.286 64 K C -2.672 173.749 176.600 -0.299 0.000 1.053 64 K CA -1.563 54.652 56.287 -0.120 0.000 0.940 64 K CB -0.015 32.439 32.500 -0.076 0.000 1.019 64 K HN 0.281 nan 8.250 nan 0.000 0.475 65 P HA 0.137 nan 4.420 nan 0.000 0.267 65 P C -2.175 174.968 177.300 -0.262 0.000 1.205 65 P CA -0.821 61.989 63.100 -0.484 0.000 0.765 65 P CB 0.161 31.747 31.700 -0.189 0.000 0.828 66 P HA -0.035 nan 4.420 nan 0.000 0.271 66 P C -0.464 176.799 177.300 -0.062 0.000 1.233 66 P CA -0.127 62.912 63.100 -0.102 0.000 0.795 66 P CB 0.348 32.016 31.700 -0.053 0.000 0.936 67 A N 0.796 123.593 122.820 -0.038 0.000 2.561 67 A HA 0.363 4.684 4.320 0.001 0.000 0.251 67 A C 1.487 179.062 177.584 -0.015 0.000 1.062 67 A CA 0.721 52.744 52.037 -0.024 0.000 0.761 67 A CB -1.671 17.319 19.000 -0.016 0.000 0.986 67 A HN 0.959 nan 8.150 nan 0.000 0.510 68 G N 1.513 110.305 108.800 -0.013 0.000 2.143 68 G HA2 -0.170 3.791 3.960 0.001 0.000 0.249 68 G HA3 -0.170 3.791 3.960 0.001 0.000 0.249 68 G C -0.077 174.822 174.900 -0.000 0.000 0.981 68 G CA 0.278 45.375 45.100 -0.005 0.000 0.665 68 G HN 0.777 nan 8.290 nan 0.000 0.528 69 I N 2.006 122.573 120.570 -0.004 0.000 2.389 69 I HA 0.404 4.575 4.170 0.001 0.000 0.288 69 I C 1.088 177.212 176.117 0.011 0.000 0.999 69 I CA -0.893 60.413 61.300 0.011 0.000 1.129 69 I CB 1.192 39.205 38.000 0.022 0.000 1.288 69 I HN 0.348 nan 8.210 nan 0.000 0.444 70 S N 5.787 121.502 115.700 0.025 0.000 2.589 70 S HA 0.180 4.650 4.470 0.001 0.000 0.265 70 S C 1.128 175.759 174.600 0.052 0.000 1.342 70 S CA -0.473 57.743 58.200 0.026 0.000 1.005 70 S CB 1.027 64.242 63.200 0.024 0.000 0.909 70 S HN 0.552 nan 8.310 nan 0.000 0.555 71 K N 1.603 122.029 120.400 0.043 0.000 2.063 71 K HA -0.116 4.205 4.320 0.001 0.000 0.208 71 K C 1.971 178.624 176.600 0.088 0.000 1.048 71 K CA 1.660 57.989 56.287 0.069 0.000 0.928 71 K CB -0.408 32.118 32.500 0.043 0.000 0.713 71 K HN 0.673 nan 8.250 nan 0.000 0.442 72 K N 1.284 121.716 120.400 0.055 0.000 2.032 72 K HA -0.202 4.119 4.320 0.001 0.000 0.209 72 K C 1.779 178.407 176.600 0.045 0.000 1.048 72 K CA 1.892 58.204 56.287 0.041 0.000 0.927 72 K CB -0.015 32.501 32.500 0.026 0.000 0.712 72 K HN 0.254 nan 8.250 nan 0.000 0.441 73 E N -1.135 119.099 120.200 0.057 0.000 2.285 73 E HA -0.155 4.196 4.350 0.001 0.000 0.194 73 E C 1.884 178.535 176.600 0.084 0.000 0.997 73 E CA 0.499 56.930 56.400 0.052 0.000 0.845 73 E CB -0.010 29.718 29.700 0.047 0.000 0.782 73 E HN 0.419 nan 8.360 nan 0.000 0.491 74 H N 0.523 119.600 119.070 0.011 0.000 2.448 74 H HA 0.011 4.567 4.556 0.001 0.000 0.292 74 H C 1.881 177.221 175.328 0.021 0.000 1.035 74 H CA 0.568 56.626 56.048 0.017 0.000 1.349 74 H CB 0.429 30.200 29.762 0.014 0.000 1.425 74 H HN 0.089 nan 8.280 nan 0.000 0.539 75 I N 1.577 122.137 120.570 -0.018 0.000 2.179 75 I HA -0.272 3.899 4.170 0.001 0.000 0.242 75 I C 2.588 178.667 176.117 -0.064 0.000 1.088 75 I CA 0.780 62.043 61.300 -0.062 0.000 1.357 75 I CB -0.816 37.181 38.000 -0.005 0.000 1.051 75 I HN 0.275 nan 8.210 nan 0.000 0.409 76 I N 0.783 121.338 120.570 -0.027 0.000 2.194 76 I HA -0.311 3.860 4.170 0.001 0.000 0.246 76 I C 2.557 178.672 176.117 -0.003 0.000 1.093 76 I CA 1.448 62.740 61.300 -0.012 0.000 1.355 76 I CB -1.173 36.820 38.000 -0.011 0.000 1.046 76 I HN 0.328 nan 8.210 nan 0.000 0.413 77 K N 1.544 121.923 120.400 -0.034 0.000 2.026 77 K HA -0.138 4.183 4.320 0.001 0.000 0.208 77 K C 2.148 178.729 176.600 -0.032 0.000 1.048 77 K CA 1.312 57.595 56.287 -0.007 0.000 0.929 77 K CB -0.231 32.248 32.500 -0.035 0.000 0.713 77 K HN 0.275 nan 8.250 nan 0.000 0.439 78 I N 0.854 121.313 120.570 -0.185 0.000 2.118 78 I HA -0.317 3.853 4.170 0.001 0.000 0.241 78 I C 2.413 178.493 176.117 -0.062 0.000 1.070 78 I CA 1.133 62.338 61.300 -0.158 0.000 1.327 78 I CB -0.425 37.450 38.000 -0.210 0.000 1.034 78 I HN -0.087 nan 8.210 nan 0.000 0.405 79 V N 0.373 120.266 119.914 -0.035 0.000 2.287 79 V HA -0.357 3.764 4.120 0.001 0.000 0.248 79 V C 2.324 178.443 176.094 0.041 0.000 1.053 79 V CA 2.369 64.664 62.300 -0.007 0.000 1.027 79 V CB -0.879 30.945 31.823 0.003 0.000 0.646 79 V HN 0.467 nan 8.190 nan 0.000 0.447 80 Y N 0.895 121.171 120.300 -0.041 0.000 2.224 80 Y HA -0.269 4.281 4.550 0.001 0.000 0.289 80 Y C 2.681 178.578 175.900 -0.005 0.000 1.146 80 Y CA 2.279 60.368 58.100 -0.019 0.000 1.182 80 Y CB 0.020 38.467 38.460 -0.022 0.000 0.983 80 Y HN 0.419 nan 8.280 nan 0.000 0.524 81 E N -0.235 119.883 120.200 -0.137 0.000 2.076 81 E HA -0.174 4.177 4.350 0.001 0.000 0.190 81 E C 1.901 178.412 176.600 -0.147 0.000 0.979 81 E CA 1.027 57.298 56.400 -0.215 0.000 0.807 81 E CB -0.029 29.634 29.700 -0.062 0.000 0.761 81 E HN 0.442 nan 8.360 nan 0.000 0.454 82 E N 1.006 121.154 120.200 -0.086 0.000 2.051 82 E HA -0.164 4.187 4.350 0.001 0.000 0.192 82 E C 2.317 178.901 176.600 -0.026 0.000 0.991 82 E CA 0.754 57.121 56.400 -0.055 0.000 0.799 82 E CB -0.325 29.333 29.700 -0.069 0.000 0.748 82 E HN 0.382 nan 8.360 nan 0.000 0.449 83 L N 0.748 121.945 121.223 -0.043 0.000 2.083 83 L HA -0.173 4.168 4.340 0.001 0.000 0.209 83 L C 2.459 179.377 176.870 0.081 0.000 1.083 83 L CA 1.385 56.249 54.840 0.041 0.000 0.752 83 L CB -0.533 41.550 42.059 0.040 0.000 0.899 83 L HN 0.155 nan 8.230 nan 0.000 0.433 84 T N -0.576 113.921 114.554 -0.096 0.000 2.746 84 T HA -0.198 4.153 4.350 0.001 0.000 0.267 84 T C 1.861 176.552 174.700 -0.015 0.000 1.039 84 T CA 1.258 63.285 62.100 -0.121 0.000 1.142 84 T CB -0.061 68.589 68.868 -0.362 0.000 0.866 84 T HN 0.297 nan 8.240 nan 0.000 0.444 85 K N 0.195 120.598 120.400 0.006 0.000 2.211 85 K HA 0.042 4.362 4.320 0.001 0.000 0.203 85 K C 1.819 178.495 176.600 0.126 0.000 1.050 85 K CA 0.731 57.047 56.287 0.048 0.000 0.945 85 K CB -0.230 32.295 32.500 0.041 0.000 0.732 85 K HN 0.247 nan 8.250 nan 0.000 0.451 86 F N 1.069 121.018 119.950 -0.002 0.000 2.365 86 F HA -0.007 4.520 4.527 0.001 0.000 0.300 86 F C 0.981 176.811 175.800 0.050 0.000 1.090 86 F CA 0.961 58.975 58.000 0.023 0.000 1.408 86 F CB 0.269 39.283 39.000 0.023 0.000 1.060 86 F HN -0.129 nan 8.300 nan 0.000 0.534 87 L N -0.758 120.531 121.223 0.111 0.000 3.110 87 L HA 0.382 4.723 4.340 0.001 0.000 0.266 87 L C 1.210 178.158 176.870 0.129 0.000 1.257 87 L CA 0.440 55.336 54.840 0.094 0.000 1.038 87 L CB -0.057 42.153 42.059 0.251 0.000 1.395 87 L HN 0.248 nan 8.230 nan 0.000 0.566 88 G N -0.934 107.899 108.800 0.055 0.000 2.184 88 G HA2 -0.310 3.651 3.960 0.001 0.000 0.206 88 G HA3 -0.310 3.651 3.960 0.001 0.000 0.206 88 G C 0.646 175.560 174.900 0.024 0.000 0.995 88 G CA 0.303 45.434 45.100 0.051 0.000 0.651 88 G HN 0.226 nan 8.290 nan 0.000 0.511 89 T N -0.904 113.654 114.554 0.007 0.000 12.481 89 T HA -0.292 4.059 4.350 0.001 0.000 0.418 89 T C 0.535 175.212 174.700 -0.038 0.000 1.450 89 T CA 3.396 65.485 62.100 -0.020 0.000 2.393 89 T CB -1.080 67.784 68.868 -0.007 0.000 2.837 89 T HN 2.072 nan 8.240 nan 0.000 0.792 90 E N 0.413 120.595 120.200 -0.030 0.000 2.430 90 E HA 0.734 5.084 4.350 0.001 0.000 0.279 90 E C -0.749 175.825 176.600 -0.043 0.000 1.003 90 E CA -0.721 55.654 56.400 -0.041 0.000 0.801 90 E CB 1.661 31.347 29.700 -0.023 0.000 1.313 90 E HN 0.502 nan 8.360 nan 0.000 0.459 91 A N 1.833 124.617 122.820 -0.060 0.000 2.511 91 A HA 0.223 4.543 4.320 0.001 0.000 0.242 91 A C -0.323 177.244 177.584 -0.029 0.000 1.069 91 A CA -0.087 51.914 52.037 -0.060 0.000 0.763 91 A CB 0.101 19.059 19.000 -0.071 0.000 1.001 91 A HN 0.409 nan 8.150 nan 0.000 0.498 92 K N 3.999 124.384 120.400 -0.026 0.000 2.592 92 K HA 0.303 4.624 4.320 0.001 0.000 0.212 92 K C -2.833 173.756 176.600 -0.019 0.000 1.013 92 K CA -1.516 54.765 56.287 -0.010 0.000 1.034 92 K CB 1.371 33.871 32.500 -0.000 0.000 1.292 92 K HN 0.544 nan 8.250 nan 0.000 0.521 93 P HA 0.151 nan 4.420 nan 0.000 0.271 93 P C 0.184 177.524 177.300 0.066 0.000 1.244 93 P CA -0.291 62.806 63.100 -0.005 0.000 0.793 93 P CB 0.958 32.680 31.700 0.037 0.000 0.984 94 I N 0.971 121.623 120.570 0.137 0.000 2.352 94 I HA 0.098 4.269 4.170 0.001 0.000 0.290 94 I C 0.943 177.196 176.117 0.227 0.000 1.036 94 I CA -0.181 61.262 61.300 0.239 0.000 1.336 94 I CB 0.246 38.476 38.000 0.382 0.000 1.407 94 I HN 0.233 nan 8.210 nan 0.000 0.497 95 E N 6.862 127.189 120.200 0.212 0.000 2.259 95 E HA 0.264 4.615 4.350 0.001 0.000 0.281 95 E C -0.665 175.895 176.600 -0.066 0.000 1.037 95 E CA -0.366 56.094 56.400 0.099 0.000 0.854 95 E CB 1.182 30.938 29.700 0.092 0.000 1.051 95 E HN 0.361 nan 8.360 nan 0.000 0.409 96 I N 3.342 123.867 120.570 -0.075 0.000 2.310 96 I HA 0.158 4.329 4.170 0.001 0.000 0.287 96 I C 0.921 176.967 176.117 -0.119 0.000 1.073 96 I CA 0.117 61.299 61.300 -0.197 0.000 1.216 96 I CB 0.232 38.077 38.000 -0.258 0.000 1.415 96 I HN 0.612 nan 8.210 nan 0.000 0.480 97 K N 4.667 124.957 120.400 -0.184 0.000 2.354 97 K HA 0.239 4.559 4.320 0.001 0.000 0.210 97 K C 0.751 177.292 176.600 -0.099 0.000 1.184 97 K CA 0.038 56.265 56.287 -0.100 0.000 0.880 97 K CB -0.310 32.142 32.500 -0.081 0.000 1.328 97 K HN 0.513 nan 8.250 nan 0.000 0.466 98 E N 1.338 121.450 120.200 -0.146 0.000 2.458 98 E HA 0.089 4.439 4.350 0.001 0.000 0.264 98 E C 0.287 176.842 176.600 -0.076 0.000 1.097 98 E CA -0.226 56.117 56.400 -0.094 0.000 0.973 98 E CB 0.714 30.358 29.700 -0.094 0.000 0.963 98 E HN 0.278 nan 8.360 nan 0.000 0.451 99 K N 2.030 122.404 120.400 -0.043 0.000 2.943 99 K HA 0.055 4.376 4.320 0.001 0.000 0.332 99 K C -2.286 174.285 176.600 -0.048 0.000 1.060 99 K CA -0.865 55.402 56.287 -0.033 0.000 1.052 99 K CB -0.813 31.675 32.500 -0.020 0.000 1.033 99 K HN 0.196 nan 8.250 nan 0.000 0.440 100 P HA -0.073 nan 4.420 nan 0.000 0.248 100 P C -1.056 176.205 177.300 -0.065 0.000 1.127 100 P CA 0.782 63.854 63.100 -0.047 0.000 0.801 100 P CB -0.443 31.239 31.700 -0.030 0.000 0.732 101 T N 5.654 120.136 114.554 -0.120 0.000 2.752 101 T HA 0.297 4.648 4.350 0.001 0.000 0.295 101 T C 0.724 175.376 174.700 -0.080 0.000 0.923 101 T CA 0.009 62.025 62.100 -0.140 0.000 1.112 101 T CB -0.124 68.581 68.868 -0.271 0.000 0.884 101 T HN 0.197 nan 8.240 nan 0.000 0.525 102 I N 4.571 125.146 120.570 0.008 0.000 2.336 102 I HA 0.365 4.536 4.170 0.001 0.000 0.292 102 I C -0.252 175.898 176.117 0.054 0.000 0.991 102 I CA -0.646 60.667 61.300 0.022 0.000 1.227 102 I CB 1.068 39.086 38.000 0.031 0.000 1.366 102 I HN 0.339 nan 8.210 nan 0.000 0.466 103 L N 7.166 128.407 121.223 0.031 0.000 2.325 103 L HA 0.489 4.830 4.340 0.001 0.000 0.281 103 L C -0.758 176.130 176.870 0.031 0.000 1.004 103 L CA -0.747 54.119 54.840 0.043 0.000 0.823 103 L CB 1.801 43.891 42.059 0.052 0.000 1.236 103 L HN 0.424 nan 8.230 nan 0.000 0.415 104 L N 5.254 126.495 121.223 0.030 0.000 2.287 104 L HA 0.542 4.883 4.340 0.001 0.000 0.287 104 L C -0.463 176.423 176.870 0.027 0.000 1.022 104 L CA -0.135 54.721 54.840 0.027 0.000 0.814 104 L CB 1.106 43.181 42.059 0.025 0.000 1.217 104 L HN 0.470 nan 8.230 nan 0.000 0.420 105 M N 7.011 126.617 119.600 0.010 0.000 2.180 105 M HA 0.541 5.022 4.480 0.001 0.000 0.350 105 M C -0.466 175.816 176.300 -0.029 0.000 1.125 105 M CA -0.630 54.659 55.300 -0.018 0.000 1.031 105 M CB 1.269 33.852 32.600 -0.029 0.000 1.623 105 M HN 0.454 nan 8.290 nan 0.000 0.451 106 V N 0.077 119.953 119.914 -0.063 0.000 3.001 106 V HA 1.154 5.275 4.120 0.001 0.000 0.314 106 V C -0.109 175.895 176.094 -0.150 0.000 1.099 106 V CA -0.539 61.713 62.300 -0.080 0.000 0.989 106 V CB 1.855 33.668 31.823 -0.017 0.000 1.040 106 V HN 1.070 nan 8.190 nan 0.000 0.434 107 G N 2.016 110.725 108.800 -0.152 0.000 2.358 107 G HA2 0.452 4.412 3.960 0.001 0.000 0.301 107 G HA3 0.452 4.412 3.960 0.001 0.000 0.301 107 G C -1.171 173.616 174.900 -0.188 0.000 1.539 107 G CA -0.312 44.684 45.100 -0.173 0.000 0.893 107 G HN 1.697 nan 8.290 nan 0.000 0.636 108 I N -1.205 119.251 120.570 -0.190 0.000 2.970 108 I HA 0.807 4.977 4.170 0.001 0.000 0.310 108 I C 0.678 176.674 176.117 -0.201 0.000 1.010 108 I CA -0.476 60.682 61.300 -0.236 0.000 1.228 108 I CB 1.055 38.938 38.000 -0.195 0.000 1.433 108 I HN 0.954 nan 8.210 nan 0.000 0.573 109 Q N 2.935 122.587 119.800 -0.246 0.000 2.283 109 Q HA 0.354 4.695 4.340 0.001 0.000 0.301 109 Q C 1.095 177.044 176.000 -0.086 0.000 1.063 109 Q CA 0.438 56.170 55.803 -0.118 0.000 0.952 109 Q CB -0.688 28.016 28.738 -0.057 0.000 1.166 109 Q HN 1.949 nan 8.270 nan 0.000 0.381 110 G N 0.732 109.505 108.800 -0.045 0.000 2.160 110 G HA2 -0.239 3.722 3.960 0.001 0.000 0.251 110 G HA3 -0.239 3.722 3.960 0.001 0.000 0.251 110 G C 1.034 175.905 174.900 -0.050 0.000 1.008 110 G CA 1.324 46.402 45.100 -0.037 0.000 0.724 110 G HN 2.077 nan 8.290 nan 0.000 0.514 111 S N -1.130 114.529 115.700 -0.067 0.000 2.501 111 S HA 0.407 4.877 4.470 0.001 0.000 0.220 111 S C 2.125 176.686 174.600 -0.066 0.000 0.997 111 S CA 1.207 59.361 58.200 -0.077 0.000 0.919 111 S CB 0.315 63.452 63.200 -0.105 0.000 0.778 111 S HN 2.317 nan 8.310 nan 0.000 0.523 112 G N 1.800 110.568 108.800 -0.052 0.000 2.132 112 G HA2 -0.296 3.665 3.960 0.001 0.000 0.228 112 G HA3 -0.296 3.665 3.960 0.001 0.000 0.228 112 G C 0.555 175.424 174.900 -0.053 0.000 1.000 112 G CA 0.477 45.550 45.100 -0.044 0.000 0.693 112 G HN 0.555 nan 8.290 nan 0.000 0.515 113 K N -0.172 120.193 120.400 -0.059 0.000 1.985 113 K HA -0.108 4.213 4.320 0.001 0.000 0.210 113 K C 2.642 179.217 176.600 -0.041 0.000 1.047 113 K CA 2.151 58.401 56.287 -0.062 0.000 0.932 113 K CB -0.452 32.007 32.500 -0.068 0.000 0.716 113 K HN 0.339 nan 8.250 nan 0.000 0.439 114 T N 0.701 115.243 114.554 -0.020 0.000 2.597 114 T HA -0.195 4.156 4.350 0.001 0.000 0.267 114 T C 1.897 176.588 174.700 -0.014 0.000 1.053 114 T CA 2.310 64.408 62.100 -0.005 0.000 1.165 114 T CB -0.851 68.024 68.868 0.012 0.000 0.863 114 T HN 0.399 nan 8.240 nan 0.000 0.427 115 T N 2.020 116.563 114.554 -0.018 0.000 2.684 115 T HA -0.136 4.214 4.350 0.001 0.000 0.267 115 T C 2.290 176.965 174.700 -0.041 0.000 1.036 115 T CA 1.804 63.892 62.100 -0.021 0.000 1.148 115 T CB -0.944 67.913 68.868 -0.018 0.000 0.863 115 T HN 0.461 nan 8.240 nan 0.000 0.436 116 T N 1.847 116.366 114.554 -0.058 0.000 2.849 116 T HA -0.076 4.275 4.350 0.001 0.000 0.270 116 T C 2.124 176.764 174.700 -0.099 0.000 1.066 116 T CA 0.705 62.750 62.100 -0.092 0.000 1.130 116 T CB -0.537 68.267 68.868 -0.106 0.000 0.864 116 T HN 0.168 nan 8.240 nan 0.000 0.481 117 V N 1.445 121.322 119.914 -0.062 0.000 2.358 117 V HA -0.138 3.983 4.120 0.001 0.000 0.246 117 V C 2.854 178.928 176.094 -0.033 0.000 1.047 117 V CA 1.632 63.907 62.300 -0.043 0.000 1.035 117 V CB -1.092 30.724 31.823 -0.011 0.000 0.658 117 V HN 0.543 nan 8.190 nan 0.000 0.452 118 A N -0.288 122.516 122.820 -0.027 0.000 1.898 118 A HA -0.209 4.112 4.320 0.001 0.000 0.216 118 A C 2.273 179.826 177.584 -0.052 0.000 1.181 118 A CA 1.798 53.824 52.037 -0.018 0.000 0.620 118 A CB -0.394 18.607 19.000 0.001 0.000 0.819 118 A HN 0.532 nan 8.150 nan 0.000 0.442 119 K N -0.897 119.457 120.400 -0.075 0.000 2.032 119 K HA -0.135 4.185 4.320 0.001 0.000 0.209 119 K C 1.898 178.412 176.600 -0.144 0.000 1.048 119 K CA 1.445 57.669 56.287 -0.104 0.000 0.927 119 K CB -0.385 32.047 32.500 -0.112 0.000 0.712 119 K HN 0.350 nan 8.250 nan 0.000 0.441 120 L N 1.052 122.154 121.223 -0.202 0.000 2.046 120 L HA -0.123 4.218 4.340 0.001 0.000 0.208 120 L C 2.232 179.096 176.870 -0.009 0.000 1.077 120 L CA 1.713 56.393 54.840 -0.268 0.000 0.747 120 L CB -0.719 41.162 42.059 -0.296 0.000 0.896 120 L HN 0.151 nan 8.230 nan 0.000 0.432 121 A N -0.441 122.402 122.820 0.038 0.000 1.883 121 A HA -0.277 4.044 4.320 0.001 0.000 0.217 121 A C 2.442 180.076 177.584 0.083 0.000 1.186 121 A CA 1.950 54.055 52.037 0.113 0.000 0.624 121 A CB -0.623 18.420 19.000 0.071 0.000 0.822 121 A HN 0.446 nan 8.150 nan 0.000 0.444 122 R N -1.220 119.256 120.500 -0.039 0.000 2.081 122 R HA -0.171 4.170 4.340 0.001 0.000 0.235 122 R C 1.935 178.186 176.300 -0.081 0.000 1.131 122 R CA 2.078 58.083 56.100 -0.159 0.000 0.960 122 R CB -1.180 28.912 30.300 -0.347 0.000 0.856 122 R HN 0.623 nan 8.270 nan 0.000 0.436 123 Y N -0.139 120.045 120.300 -0.193 0.000 2.114 123 Y HA -0.248 4.302 4.550 0.001 0.000 0.282 123 Y C 1.583 177.383 175.900 -0.165 0.000 1.165 123 Y CA 2.291 60.252 58.100 -0.231 0.000 1.148 123 Y CB -0.467 37.753 38.460 -0.399 0.000 0.972 123 Y HN 0.120 nan 8.280 nan 0.000 0.504 124 F N 0.174 120.217 119.950 0.155 0.000 2.163 124 F HA -0.195 4.332 4.527 0.001 0.000 0.297 124 F C 2.809 178.696 175.800 0.144 0.000 1.094 124 F CA 1.463 59.547 58.000 0.140 0.000 1.290 124 F CB -0.470 38.596 39.000 0.110 0.000 1.017 124 F HN 0.127 nan 8.300 nan 0.000 0.483 125 Q N 1.233 121.185 119.800 0.253 0.000 2.050 125 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 125 Q C 2.117 178.164 176.000 0.079 0.000 0.980 125 Q CA 1.468 57.370 55.803 0.166 0.000 0.840 125 Q CB -0.213 28.590 28.738 0.109 0.000 0.898 125 Q HN 0.335 nan 8.270 nan 0.000 0.424 126 K N 0.003 120.399 120.400 -0.006 0.000 2.242 126 K HA -0.162 4.159 4.320 0.001 0.000 0.206 126 K C 1.408 177.980 176.600 -0.045 0.000 1.045 126 K CA 1.234 57.494 56.287 -0.046 0.000 0.930 126 K CB -0.007 32.425 32.500 -0.114 0.000 0.726 126 K HN 0.186 nan 8.250 nan 0.000 0.462 127 R N -0.727 119.760 120.500 -0.021 0.000 2.552 127 R HA 0.091 4.432 4.340 0.001 0.000 0.314 127 R C 0.597 176.868 176.300 -0.048 0.000 1.041 127 R CA 0.428 56.513 56.100 -0.025 0.000 1.076 127 R CB 0.897 31.184 30.300 -0.021 0.000 1.290 127 R HN 0.304 nan 8.270 nan 0.000 0.563 128 G N 0.412 109.192 108.800 -0.033 0.000 2.141 128 G HA2 -0.303 3.658 3.960 0.001 0.000 0.242 128 G HA3 -0.303 3.658 3.960 0.001 0.000 0.242 128 G C -0.295 174.507 174.900 -0.164 0.000 0.982 128 G CA -0.239 44.794 45.100 -0.112 0.000 0.662 128 G HN 0.277 nan 8.290 nan 0.000 0.527 129 Y N 0.600 120.937 120.300 0.062 0.000 2.335 129 Y HA 0.564 5.114 4.550 0.001 0.000 0.323 129 Y C 1.100 177.031 175.900 0.052 0.000 1.224 129 Y CA -0.478 57.653 58.100 0.052 0.000 1.241 129 Y CB 0.928 39.427 38.460 0.065 0.000 1.235 129 Y HN -0.069 nan 8.280 nan 0.000 0.492 130 K N 2.160 122.691 120.400 0.218 0.000 2.258 130 K HA 0.486 4.806 4.320 0.001 0.000 0.284 130 K C -1.253 175.431 176.600 0.139 0.000 1.051 130 K CA -0.362 56.013 56.287 0.147 0.000 0.923 130 K CB 1.017 33.576 32.500 0.098 0.000 1.046 130 K HN 0.348 nan 8.250 nan 0.000 0.474 131 V N 1.575 121.568 119.914 0.131 0.000 2.680 131 V HA 0.541 4.662 4.120 0.001 0.000 0.309 131 V C 0.227 176.385 176.094 0.106 0.000 1.052 131 V CA -0.938 61.426 62.300 0.106 0.000 0.908 131 V CB 2.027 33.930 31.823 0.133 0.000 1.001 131 V HN 0.924 nan 8.190 nan 0.000 0.431 132 G N 1.811 110.664 108.800 0.089 0.000 2.495 132 G HA2 0.669 4.629 3.960 0.001 0.000 0.318 132 G HA3 0.669 4.629 3.960 0.001 0.000 0.318 132 G C -0.993 173.970 174.900 0.105 0.000 1.257 132 G CA -0.586 44.582 45.100 0.114 0.000 0.962 132 G HN 0.989 nan 8.290 nan 0.000 0.483 133 V N 0.658 120.649 119.914 0.127 0.000 2.667 133 V HA 0.841 4.962 4.120 0.001 0.000 0.308 133 V C -0.839 175.357 176.094 0.169 0.000 1.048 133 V CA -0.816 61.555 62.300 0.118 0.000 0.928 133 V CB 1.764 33.644 31.823 0.096 0.000 1.004 133 V HN 0.522 nan 8.190 nan 0.000 0.444 134 V N 5.190 125.194 119.914 0.150 0.000 2.409 134 V HA 0.350 4.470 4.120 0.001 0.000 0.291 134 V C 0.065 176.274 176.094 0.192 0.000 1.020 134 V CA -0.361 62.062 62.300 0.206 0.000 0.848 134 V CB 1.306 33.182 31.823 0.088 0.000 0.990 134 V HN 1.192 nan 8.190 nan 0.000 0.430 135 C N 5.552 125.004 119.300 0.253 0.000 2.168 135 C HA 0.464 4.925 4.460 0.001 0.000 0.333 135 C C 1.420 176.514 174.990 0.172 0.000 1.106 135 C CA -0.068 59.064 59.018 0.190 0.000 1.574 135 C CB -0.635 27.236 27.740 0.217 0.000 2.055 135 C HN 0.978 nan 8.230 nan 0.000 0.473 136 S N 2.082 117.861 115.700 0.132 0.000 2.573 136 S HA 0.117 4.587 4.470 0.001 0.000 0.244 136 S C -0.052 174.608 174.600 0.099 0.000 0.984 136 S CA -0.219 58.049 58.200 0.113 0.000 1.001 136 S CB -0.366 62.889 63.200 0.092 0.000 0.788 136 S HN 0.832 nan 8.310 nan 0.000 0.456 137 D N 3.100 123.564 120.400 0.107 0.000 2.435 137 D HA 0.147 4.788 4.640 0.001 0.000 0.230 137 D C 1.328 177.710 176.300 0.137 0.000 1.215 137 D CA 0.134 54.208 54.000 0.123 0.000 0.947 137 D CB 0.917 41.789 40.800 0.121 0.000 1.048 137 D HN 0.438 nan 8.370 nan 0.000 0.512 138 T N -0.288 114.354 114.554 0.147 0.000 3.100 138 T HA -0.051 4.300 4.350 0.001 0.000 0.253 138 T C 1.668 176.469 174.700 0.168 0.000 1.118 138 T CA -0.186 61.990 62.100 0.127 0.000 1.058 138 T CB -0.283 68.648 68.868 0.105 0.000 0.953 138 T HN 0.400 nan 8.240 nan 0.000 0.515 139 W N 3.470 124.784 121.300 0.023 0.000 2.518 139 W HA 0.205 4.866 4.660 0.001 0.000 0.273 139 W C 0.714 177.247 176.519 0.023 0.000 1.247 139 W CA 0.044 57.404 57.345 0.024 0.000 1.288 139 W CB 0.377 29.849 29.460 0.021 0.000 1.107 139 W HN 0.243 nan 8.180 nan 0.000 0.586 140 R N -0.778 119.844 120.500 0.203 0.000 2.818 140 R HA 0.230 4.571 4.340 0.001 0.000 0.258 140 R C -2.169 174.188 176.300 0.095 0.000 1.797 140 R CA -1.157 54.996 56.100 0.089 0.000 1.532 140 R CB 0.246 30.624 30.300 0.131 0.000 1.413 140 R HN -0.160 nan 8.270 nan 0.000 0.622 141 P HA -0.172 nan 4.420 nan 0.000 0.222 141 P C 1.245 178.611 177.300 0.110 0.000 1.142 141 P CA 1.504 64.650 63.100 0.077 0.000 0.788 141 P CB 0.186 31.911 31.700 0.041 0.000 0.767 142 G N 0.652 109.516 108.800 0.107 0.000 2.501 142 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 142 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 142 G C 1.694 176.671 174.900 0.129 0.000 1.114 142 G CA 0.728 45.910 45.100 0.136 0.000 0.757 142 G HN 0.382 nan 8.290 nan 0.000 0.559 143 A N 0.108 122.993 122.820 0.109 0.000 1.969 143 A HA -0.020 4.300 4.320 0.001 0.000 0.218 143 A C 2.073 179.698 177.584 0.069 0.000 1.169 143 A CA 1.554 53.643 52.037 0.086 0.000 0.635 143 A CB -0.551 18.506 19.000 0.093 0.000 0.810 143 A HN 0.511 nan 8.150 nan 0.000 0.445 144 Y N 0.283 120.560 120.300 -0.039 0.000 2.128 144 Y HA -0.282 4.268 4.550 0.001 0.000 0.284 144 Y C 2.482 178.297 175.900 -0.141 0.000 1.154 144 Y CA 2.321 60.345 58.100 -0.126 0.000 1.149 144 Y CB -0.476 37.840 38.460 -0.241 0.000 0.976 144 Y HN 0.480 nan 8.280 nan 0.000 0.505 145 H N -0.012 118.984 119.070 -0.123 0.000 2.389 145 H HA -0.158 4.399 4.556 0.001 0.000 0.299 145 H C 2.240 177.473 175.328 -0.158 0.000 1.081 145 H CA 1.726 57.657 56.048 -0.196 0.000 1.345 145 H CB -0.471 29.273 29.762 -0.031 0.000 1.393 145 H HN 0.557 nan 8.280 nan 0.000 0.520 146 Q N 0.757 120.576 119.800 0.032 0.000 2.135 146 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 146 Q C 2.249 178.228 176.000 -0.035 0.000 0.981 146 Q CA 1.177 56.983 55.803 0.005 0.000 0.856 146 Q CB -0.030 28.721 28.738 0.022 0.000 0.902 146 Q HN 0.398 nan 8.270 nan 0.000 0.425 147 L N -0.095 121.080 121.223 -0.080 0.000 2.072 147 L HA -0.148 4.192 4.340 0.001 0.000 0.205 147 L C 2.724 179.525 176.870 -0.116 0.000 1.079 147 L CA 0.645 55.438 54.840 -0.080 0.000 0.752 147 L CB -0.379 41.637 42.059 -0.072 0.000 0.906 147 L HN 0.148 nan 8.230 nan 0.000 0.436 148 R N 0.171 120.527 120.500 -0.240 0.000 2.083 148 R HA -0.233 4.107 4.340 0.001 0.000 0.237 148 R C 2.095 178.342 176.300 -0.089 0.000 1.137 148 R CA 1.645 57.620 56.100 -0.208 0.000 0.951 148 R CB -0.962 29.161 30.300 -0.295 0.000 0.851 148 R HN 0.518 nan 8.270 nan 0.000 0.434 149 Q N 0.836 120.599 119.800 -0.061 0.000 2.077 149 Q HA -0.173 4.168 4.340 0.001 0.000 0.206 149 Q C 2.041 178.032 176.000 -0.016 0.000 0.989 149 Q CA 1.743 57.527 55.803 -0.032 0.000 0.853 149 Q CB -0.162 28.566 28.738 -0.017 0.000 0.907 149 Q HN 0.365 nan 8.270 nan 0.000 0.418 150 L N -0.176 121.050 121.223 0.005 0.000 2.240 150 L HA -0.060 4.281 4.340 0.001 0.000 0.211 150 L C 2.076 179.025 176.870 0.131 0.000 1.106 150 L CA 0.480 55.355 54.840 0.058 0.000 0.793 150 L CB 0.012 42.100 42.059 0.049 0.000 0.927 150 L HN 0.272 nan 8.230 nan 0.000 0.446 151 L N -1.857 119.416 121.223 0.082 0.000 2.717 151 L HA 0.092 4.433 4.340 0.001 0.000 0.239 151 L C 1.591 178.507 176.870 0.077 0.000 1.086 151 L CA -0.127 54.807 54.840 0.157 0.000 0.897 151 L CB 0.073 42.190 42.059 0.096 0.000 1.214 151 L HN 0.038 nan 8.230 nan 0.000 0.508 152 D N 1.307 121.684 120.400 -0.038 0.000 2.123 152 D HA -0.179 4.462 4.640 0.001 0.000 0.196 152 D C 2.075 178.191 176.300 -0.306 0.000 0.992 152 D CA 1.210 55.140 54.000 -0.117 0.000 0.833 152 D CB -0.028 40.710 40.800 -0.103 0.000 0.954 152 D HN 0.303 nan 8.370 nan 0.000 0.455 153 R N -0.367 119.900 120.500 -0.388 0.000 2.159 153 R HA -0.160 4.180 4.340 0.001 0.000 0.237 153 R C 1.375 177.217 176.300 -0.762 0.000 1.131 153 R CA 1.018 56.737 56.100 -0.635 0.000 0.982 153 R CB -0.539 29.275 30.300 -0.811 0.000 0.868 153 R HN 0.352 nan 8.270 nan 0.000 0.453 154 Y N -0.636 119.547 120.300 -0.195 0.000 2.458 154 Y HA 0.186 4.736 4.550 0.001 0.000 0.256 154 Y C 0.270 176.177 175.900 0.011 0.000 1.159 154 Y CA -0.281 57.776 58.100 -0.072 0.000 1.261 154 Y CB -0.097 38.364 38.460 0.003 0.000 1.119 154 Y HN 0.103 nan 8.280 nan 0.000 0.524 155 H N -1.461 117.676 119.070 0.111 0.000 3.047 155 H HA -0.189 4.368 4.556 0.001 0.000 0.263 155 H C 0.090 175.489 175.328 0.118 0.000 1.168 155 H CA 0.880 56.984 56.048 0.093 0.000 1.152 155 H CB -1.888 27.919 29.762 0.075 0.000 1.278 155 H HN 0.325 nan 8.280 nan 0.000 0.339 156 I N 2.395 123.092 120.570 0.213 0.000 2.505 156 I HA -0.020 4.150 4.170 0.001 0.000 0.287 156 I C 1.283 177.490 176.117 0.151 0.000 1.104 156 I CA 0.463 61.870 61.300 0.178 0.000 1.387 156 I CB 0.557 38.656 38.000 0.164 0.000 1.404 156 I HN 0.173 nan 8.210 nan 0.000 0.528 157 E N 6.513 126.809 120.200 0.160 0.000 2.414 157 E HA 0.117 4.468 4.350 0.001 0.000 0.263 157 E C -1.234 175.464 176.600 0.164 0.000 1.000 157 E CA -0.268 56.233 56.400 0.169 0.000 0.914 157 E CB 0.845 30.667 29.700 0.203 0.000 0.948 157 E HN 0.374 nan 8.360 nan 0.000 0.444 158 V N 6.877 126.884 119.914 0.155 0.000 2.325 158 V HA 0.204 4.324 4.120 0.001 0.000 0.280 158 V C -0.537 175.717 176.094 0.268 0.000 1.016 158 V CA -0.655 61.744 62.300 0.164 0.000 0.818 158 V CB 0.292 32.127 31.823 0.020 0.000 1.019 158 V HN 0.640 nan 8.190 nan 0.000 0.434 159 F N 4.411 124.446 119.950 0.141 0.000 2.427 159 F HA 0.743 5.271 4.527 0.001 0.000 0.352 159 F C 0.721 176.573 175.800 0.085 0.000 1.100 159 F CA 0.718 58.758 58.000 0.067 0.000 1.191 159 F CB 0.908 39.920 39.000 0.020 0.000 1.128 159 F HN 0.581 nan 8.300 nan 0.000 0.533 160 G N 3.410 111.782 108.800 -0.713 0.000 2.619 160 G HA2 0.351 4.312 3.960 0.001 0.000 0.305 160 G HA3 0.351 4.312 3.960 0.001 0.000 0.305 160 G C -2.065 172.251 174.900 -0.973 0.000 1.330 160 G CA -0.978 43.762 45.100 -0.601 0.000 0.789 160 G HN 0.715 nan 8.290 nan 0.000 0.487 161 N N -0.302 117.988 118.700 -0.682 0.000 3.560 161 N HA 0.250 4.990 4.740 0.001 0.000 0.183 161 N C -2.418 172.893 175.510 -0.332 0.000 1.495 161 N CA -0.818 51.903 53.050 -0.549 0.000 0.793 161 N CB 1.628 39.890 38.487 -0.375 0.000 1.681 161 N HN 0.044 nan 8.380 nan 0.000 0.667 162 P HA -0.099 nan 4.420 nan 0.000 0.225 162 P C 0.435 177.680 177.300 -0.092 0.000 1.141 162 P CA 1.593 64.608 63.100 -0.143 0.000 0.774 162 P CB 0.156 31.803 31.700 -0.087 0.000 0.760 163 Q N -0.430 119.297 119.800 -0.122 0.000 2.211 163 Q HA 0.330 4.671 4.340 0.001 0.000 0.301 163 Q C 0.019 175.979 176.000 -0.067 0.000 0.884 163 Q CA -0.209 55.547 55.803 -0.078 0.000 1.115 163 Q CB -0.240 28.453 28.738 -0.075 0.000 1.217 163 Q HN 0.096 nan 8.270 nan 0.000 0.451 164 E N -0.553 119.612 120.200 -0.059 0.000 2.266 164 E HA 0.691 5.042 4.350 0.001 0.000 0.268 164 E C 0.202 176.801 176.600 -0.001 0.000 0.879 164 E CA 0.132 56.516 56.400 -0.027 0.000 0.762 164 E CB 1.732 31.420 29.700 -0.021 0.000 1.199 164 E HN 0.101 nan 8.360 nan 0.000 0.422 165 K N 2.853 123.259 120.400 0.010 0.000 2.440 165 K HA 0.190 4.511 4.320 0.001 0.000 0.207 165 K C 0.001 176.622 176.600 0.035 0.000 1.112 165 K CA 0.427 56.727 56.287 0.022 0.000 1.036 165 K CB 0.243 32.751 32.500 0.013 0.000 0.935 165 K HN 0.486 nan 8.250 nan 0.000 0.564 166 D N 0.251 120.671 120.400 0.034 0.000 2.313 166 D HA 0.559 5.200 4.640 0.001 0.000 0.239 166 D C 1.169 177.497 176.300 0.048 0.000 1.142 166 D CA 0.230 54.254 54.000 0.039 0.000 0.847 166 D CB 1.577 42.396 40.800 0.032 0.000 1.082 166 D HN 0.174 nan 8.370 nan 0.000 0.480 167 A N 5.031 127.884 122.820 0.054 0.000 1.855 167 A HA -0.107 4.213 4.320 0.001 0.000 0.215 167 A C 2.129 179.743 177.584 0.050 0.000 1.191 167 A CA 0.829 52.902 52.037 0.060 0.000 0.613 167 A CB -0.407 18.632 19.000 0.066 0.000 0.829 167 A HN 0.728 nan 8.150 nan 0.000 0.442 168 I N -0.368 120.226 120.570 0.040 0.000 2.226 168 I HA -0.226 3.945 4.170 0.001 0.000 0.245 168 I C 2.322 178.457 176.117 0.030 0.000 1.100 168 I CA 1.530 62.849 61.300 0.031 0.000 1.374 168 I CB -1.175 36.840 38.000 0.026 0.000 1.057 168 I HN 0.352 nan 8.210 nan 0.000 0.413 169 K N 1.022 121.441 120.400 0.033 0.000 2.044 169 K HA -0.182 4.138 4.320 0.001 0.000 0.210 169 K C 2.289 178.914 176.600 0.043 0.000 1.049 169 K CA 1.373 57.680 56.287 0.033 0.000 0.927 169 K CB -0.232 32.289 32.500 0.035 0.000 0.713 169 K HN 0.267 nan 8.250 nan 0.000 0.443 170 L N 0.228 121.489 121.223 0.063 0.000 2.012 170 L HA -0.233 4.107 4.340 0.001 0.000 0.210 170 L C 2.431 179.348 176.870 0.077 0.000 1.073 170 L CA 1.452 56.356 54.840 0.107 0.000 0.748 170 L CB -0.438 41.687 42.059 0.110 0.000 0.891 170 L HN 0.258 nan 8.230 nan 0.000 0.431 171 A N -0.051 122.796 122.820 0.045 0.000 1.933 171 A HA -0.239 4.082 4.320 0.001 0.000 0.218 171 A C 2.516 180.076 177.584 -0.041 0.000 1.175 171 A CA 2.280 54.324 52.037 0.012 0.000 0.628 171 A CB -0.645 18.370 19.000 0.024 0.000 0.814 171 A HN 0.429 nan 8.150 nan 0.000 0.444 172 K N 0.198 120.580 120.400 -0.030 0.000 2.031 172 K HA -0.074 4.246 4.320 0.001 0.000 0.205 172 K C 1.756 178.298 176.600 -0.098 0.000 1.049 172 K CA 1.508 57.767 56.287 -0.047 0.000 0.939 172 K CB -0.874 31.616 32.500 -0.017 0.000 0.717 172 K HN 0.723 nan 8.250 nan 0.000 0.438 173 E N -0.094 120.052 120.200 -0.090 0.000 2.097 173 E HA -0.121 4.229 4.350 0.001 0.000 0.196 173 E C 2.399 178.693 176.600 -0.510 0.000 1.000 173 E CA 0.995 57.312 56.400 -0.138 0.000 0.804 173 E CB -0.303 29.414 29.700 0.028 0.000 0.740 173 E HN 0.606 nan 8.360 nan 0.000 0.454 174 G N 0.978 109.299 108.800 -0.798 0.000 2.433 174 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 174 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 174 G C 1.777 176.323 174.900 -0.591 0.000 1.186 174 G CA 0.809 45.043 45.100 -1.443 0.000 0.779 174 G HN 0.137 nan 8.290 nan 0.000 0.543 175 V N 1.481 121.225 119.914 -0.284 0.000 2.332 175 V HA -0.170 3.950 4.120 0.001 0.000 0.248 175 V C 2.591 178.619 176.094 -0.110 0.000 1.055 175 V CA 2.246 64.465 62.300 -0.135 0.000 1.038 175 V CB -0.410 31.369 31.823 -0.073 0.000 0.651 175 V HN 0.284 nan 8.190 nan 0.000 0.450 176 D N -1.360 118.970 120.400 -0.117 0.000 2.117 176 D HA -0.177 4.464 4.640 0.001 0.000 0.198 176 D C 1.894 178.164 176.300 -0.051 0.000 0.982 176 D CA 1.463 55.421 54.000 -0.069 0.000 0.828 176 D CB -0.286 40.485 40.800 -0.048 0.000 0.967 176 D HN 0.563 nan 8.370 nan 0.000 0.464 177 Y N 0.613 120.795 120.300 -0.196 0.000 2.070 177 Y HA -0.280 4.271 4.550 0.001 0.000 0.279 177 Y C 2.754 178.622 175.900 -0.052 0.000 1.134 177 Y CA 2.817 60.852 58.100 -0.110 0.000 1.113 177 Y CB -0.769 37.626 38.460 -0.108 0.000 0.981 177 Y HN 0.018 nan 8.280 nan 0.000 0.487 178 F N 0.517 120.552 119.950 0.142 0.000 2.202 178 F HA -0.167 4.360 4.527 0.001 0.000 0.301 178 F C 2.312 178.110 175.800 -0.003 0.000 1.082 178 F CA 2.128 60.197 58.000 0.114 0.000 1.313 178 F CB -1.185 37.893 39.000 0.129 0.000 1.024 178 F HN 0.210 nan 8.300 nan 0.000 0.495 179 K N 0.193 120.571 120.400 -0.036 0.000 2.097 179 K HA -0.146 4.175 4.320 0.001 0.000 0.205 179 K C 2.337 178.896 176.600 -0.068 0.000 1.050 179 K CA 1.323 57.583 56.287 -0.045 0.000 0.938 179 K CB -0.372 32.101 32.500 -0.044 0.000 0.718 179 K HN 0.479 nan 8.250 nan 0.000 0.442 180 S N 1.019 116.649 115.700 -0.117 0.000 2.402 180 S HA -0.042 4.429 4.470 0.001 0.000 0.229 180 S C 1.450 175.967 174.600 -0.139 0.000 1.021 180 S CA 0.941 59.054 58.200 -0.144 0.000 0.974 180 S CB -0.000 63.063 63.200 -0.228 0.000 0.800 180 S HN 0.265 nan 8.310 nan 0.000 0.484 181 K N 0.488 120.799 120.400 -0.148 0.000 2.439 181 K HA 0.099 4.420 4.320 0.001 0.000 0.197 181 K C 1.314 177.893 176.600 -0.035 0.000 1.041 181 K CA 0.740 56.970 56.287 -0.096 0.000 0.970 181 K CB -0.164 32.300 32.500 -0.059 0.000 0.773 181 K HN 0.501 nan 8.250 nan 0.000 0.479 182 G N 1.519 110.302 108.800 -0.029 0.000 2.138 182 G HA2 -0.227 3.733 3.960 0.001 0.000 0.193 182 G HA3 -0.227 3.733 3.960 0.001 0.000 0.193 182 G C 0.192 175.098 174.900 0.010 0.000 0.998 182 G CA 0.122 45.216 45.100 -0.010 0.000 0.668 182 G HN 0.175 nan 8.290 nan 0.000 0.516 183 V N -2.085 117.838 119.914 0.015 0.000 2.881 183 V HA 0.580 4.701 4.120 0.001 0.000 0.303 183 V C 1.131 177.239 176.094 0.024 0.000 1.070 183 V CA 0.447 62.767 62.300 0.033 0.000 1.074 183 V CB 1.306 33.152 31.823 0.039 0.000 1.012 183 V HN 0.056 nan 8.190 nan 0.000 0.482 184 D N 1.934 122.364 120.400 0.049 0.000 2.162 184 D HA 0.207 4.848 4.640 0.001 0.000 0.205 184 D C 0.550 176.807 176.300 -0.072 0.000 0.964 184 D CA 1.525 55.551 54.000 0.042 0.000 0.847 184 D CB 0.395 41.326 40.800 0.218 0.000 0.988 184 D HN 0.583 nan 8.370 nan 0.000 0.480 185 I N 1.264 121.778 120.570 -0.094 0.000 2.498 185 I HA 0.314 4.485 4.170 0.001 0.000 0.290 185 I C -0.656 175.414 176.117 -0.078 0.000 1.032 185 I CA -0.599 60.587 61.300 -0.191 0.000 1.073 185 I CB 2.655 40.397 38.000 -0.429 0.000 1.251 185 I HN -0.309 nan 8.210 nan 0.000 0.426 186 I N 6.837 127.369 120.570 -0.064 0.000 2.406 186 I HA 0.455 4.625 4.170 0.001 0.000 0.290 186 I C -0.609 175.506 176.117 -0.003 0.000 0.999 186 I CA -0.532 60.761 61.300 -0.011 0.000 1.124 186 I CB 1.954 39.951 38.000 -0.005 0.000 1.289 186 I HN 0.362 nan 8.210 nan 0.000 0.441 187 I N 6.750 127.335 120.570 0.025 0.000 2.339 187 I HA 0.330 4.501 4.170 0.001 0.000 0.290 187 I C -0.470 175.672 176.117 0.042 0.000 0.994 187 I CA -0.715 60.604 61.300 0.033 0.000 1.191 187 I CB 1.774 39.800 38.000 0.044 0.000 1.343 187 I HN 0.199 nan 8.210 nan 0.000 0.458 188 V N 4.502 124.437 119.914 0.034 0.000 2.347 188 V HA 0.264 4.385 4.120 0.001 0.000 0.280 188 V C -0.467 175.649 176.094 0.036 0.000 1.021 188 V CA -0.577 61.747 62.300 0.040 0.000 0.847 188 V CB 1.549 33.390 31.823 0.030 0.000 0.990 188 V HN 0.643 nan 8.190 nan 0.000 0.444 189 D N 4.106 124.536 120.400 0.049 0.000 2.443 189 D HA 0.392 5.033 4.640 0.001 0.000 0.221 189 D C 0.590 176.917 176.300 0.046 0.000 1.097 189 D CA -0.108 53.916 54.000 0.040 0.000 0.865 189 D CB 1.107 41.938 40.800 0.051 0.000 1.034 189 D HN 0.727 nan 8.370 nan 0.000 0.511 190 T N 0.481 115.051 114.554 0.026 0.000 2.810 190 T HA 0.645 4.996 4.350 0.001 0.000 0.277 190 T C 0.574 175.287 174.700 0.023 0.000 0.973 190 T CA -0.934 61.182 62.100 0.027 0.000 0.949 190 T CB 1.117 69.990 68.868 0.010 0.000 1.075 190 T HN 0.377 nan 8.240 nan 0.000 0.537 191 A N 0.467 123.304 122.820 0.028 0.000 2.450 191 A HA 0.607 4.928 4.320 0.001 0.000 0.255 191 A C 0.981 178.497 177.584 -0.113 0.000 1.096 191 A CA -0.228 51.834 52.037 0.042 0.000 0.778 191 A CB -0.590 18.475 19.000 0.109 0.000 1.031 191 A HN 1.180 nan 8.150 nan 0.000 0.494 192 G N 1.359 110.059 108.800 -0.167 0.000 2.621 192 G HA2 0.552 4.512 3.960 0.001 0.000 0.271 192 G HA3 0.552 4.512 3.960 0.001 0.000 0.271 192 G C 0.114 174.347 174.900 -1.112 0.000 1.236 192 G CA -0.599 44.239 45.100 -0.438 0.000 0.958 192 G HN 0.850 nan 8.290 nan 0.000 0.512 193 R N -2.385 117.414 120.500 -1.168 0.000 2.810 193 R HA 0.289 4.630 4.340 0.001 0.000 0.266 193 R C 0.594 176.346 176.300 -0.913 0.000 1.061 193 R CA -0.864 54.334 56.100 -1.503 0.000 0.943 193 R CB 0.744 30.652 30.300 -0.654 0.000 1.237 193 R HN 0.607 nan 8.270 nan 0.000 0.459 194 H N 0.649 119.477 119.070 -0.403 0.000 2.299 194 H HA -0.001 4.556 4.556 0.001 0.000 0.302 194 H C 0.097 175.377 175.328 -0.080 0.000 1.078 194 H CA 1.836 57.856 56.048 -0.047 0.000 1.323 194 H CB 0.359 30.217 29.762 0.160 0.000 1.381 194 H HN 0.243 nan 8.280 nan 0.000 0.498 195 K N -0.098 120.325 120.400 0.038 0.000 2.346 195 K HA 0.250 4.571 4.320 0.001 0.000 0.238 195 K C -0.528 176.035 176.600 -0.061 0.000 1.039 195 K CA -0.834 55.447 56.287 -0.010 0.000 0.861 195 K CB 1.394 33.911 32.500 0.028 0.000 1.278 195 K HN -0.023 nan 8.250 nan 0.000 0.460 196 E N 2.124 122.293 120.200 -0.052 0.000 1.979 196 E HA 0.006 4.357 4.350 0.001 0.000 0.285 196 E C -1.010 175.573 176.600 -0.028 0.000 1.188 196 E CA -0.419 55.948 56.400 -0.054 0.000 1.214 196 E CB -0.221 29.448 29.700 -0.052 0.000 1.210 196 E HN 0.487 nan 8.360 nan 0.000 0.477 197 D N 0.758 121.142 120.400 -0.027 0.000 2.466 197 D HA 0.079 4.720 4.640 0.001 0.000 0.262 197 D C 0.797 177.091 176.300 -0.011 0.000 1.177 197 D CA -0.593 53.400 54.000 -0.011 0.000 1.035 197 D CB 0.703 41.502 40.800 -0.001 0.000 1.105 197 D HN 0.014 nan 8.370 nan 0.000 0.551 198 K N -0.459 119.939 120.400 -0.004 0.000 2.103 198 K HA -0.164 4.157 4.320 0.001 0.000 0.207 198 K C 2.006 178.603 176.600 -0.006 0.000 1.048 198 K CA 1.512 57.796 56.287 -0.005 0.000 0.930 198 K CB -0.415 32.084 32.500 -0.002 0.000 0.716 198 K HN 0.492 nan 8.250 nan 0.000 0.444 199 A N 1.749 124.567 122.820 -0.003 0.000 1.873 199 A HA -0.219 4.102 4.320 0.001 0.000 0.218 199 A C 2.174 179.747 177.584 -0.018 0.000 1.193 199 A CA 1.546 53.581 52.037 -0.003 0.000 0.629 199 A CB -0.745 18.260 19.000 0.009 0.000 0.826 199 A HN 0.319 nan 8.150 nan 0.000 0.447 200 L N 0.337 121.538 121.223 -0.037 0.000 2.046 200 L HA -0.161 4.179 4.340 0.001 0.000 0.208 200 L C 2.460 179.317 176.870 -0.023 0.000 1.077 200 L CA 1.987 56.793 54.840 -0.056 0.000 0.747 200 L CB -0.311 41.693 42.059 -0.091 0.000 0.896 200 L HN 0.625 nan 8.230 nan 0.000 0.432 201 I N -3.090 117.475 120.570 -0.008 0.000 2.353 201 I HA -0.175 3.995 4.170 0.001 0.000 0.248 201 I C 2.309 178.420 176.117 -0.010 0.000 1.119 201 I CA 1.229 62.532 61.300 0.005 0.000 1.417 201 I CB -0.883 37.118 38.000 0.003 0.000 1.078 201 I HN 0.240 nan 8.210 nan 0.000 0.421 202 E N 2.029 122.222 120.200 -0.012 0.000 2.051 202 E HA -0.214 4.137 4.350 0.001 0.000 0.192 202 E C 2.326 178.921 176.600 -0.008 0.000 0.991 202 E CA 2.446 58.839 56.400 -0.012 0.000 0.799 202 E CB -0.301 29.395 29.700 -0.007 0.000 0.748 202 E HN 0.604 nan 8.360 nan 0.000 0.449 203 E N 0.466 120.662 120.200 -0.006 0.000 2.204 203 E HA -0.186 4.165 4.350 0.001 0.000 0.195 203 E C 1.879 178.478 176.600 -0.001 0.000 0.990 203 E CA 1.846 58.245 56.400 -0.002 0.000 0.821 203 E CB -1.032 28.665 29.700 -0.005 0.000 0.750 203 E HN 0.635 nan 8.360 nan 0.000 0.477 204 M N -0.672 118.928 119.600 -0.001 0.000 2.236 204 M HA 0.124 4.605 4.480 0.001 0.000 0.266 204 M C 2.143 178.435 176.300 -0.013 0.000 1.070 204 M CA 1.775 57.080 55.300 0.007 0.000 1.137 204 M CB 0.216 32.842 32.600 0.043 0.000 1.378 204 M HN 0.059 nan 8.290 nan 0.000 0.426 205 K N 0.730 121.114 120.400 -0.027 0.000 2.057 205 K HA -0.151 4.169 4.320 0.001 0.000 0.207 205 K C 2.165 178.749 176.600 -0.026 0.000 1.049 205 K CA 2.125 58.386 56.287 -0.042 0.000 0.931 205 K CB -0.362 32.110 32.500 -0.047 0.000 0.714 205 K HN 0.613 nan 8.250 nan 0.000 0.440 206 Q N 0.709 120.502 119.800 -0.012 0.000 2.020 206 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 206 Q C 2.252 178.255 176.000 0.005 0.000 0.982 206 Q CA 1.427 57.229 55.803 -0.001 0.000 0.838 206 Q CB -0.234 28.506 28.738 0.004 0.000 0.899 206 Q HN 0.317 nan 8.270 nan 0.000 0.423 207 I N 0.325 120.899 120.570 0.006 0.000 2.264 207 I HA -0.276 3.894 4.170 0.001 0.000 0.248 207 I C 2.574 178.696 176.117 0.009 0.000 1.111 207 I CA 1.004 62.311 61.300 0.012 0.000 1.382 207 I CB -0.432 37.577 38.000 0.015 0.000 1.060 207 I HN 0.173 nan 8.210 nan 0.000 0.418 208 S N 0.901 116.596 115.700 -0.007 0.000 2.402 208 S HA -0.153 4.318 4.470 0.001 0.000 0.229 208 S C 1.667 176.252 174.600 -0.025 0.000 1.021 208 S CA 1.699 59.882 58.200 -0.028 0.000 0.974 208 S CB -0.464 62.700 63.200 -0.061 0.000 0.800 208 S HN 0.506 nan 8.310 nan 0.000 0.484 209 N N -0.034 118.663 118.700 -0.005 0.000 2.171 209 N HA -0.031 4.709 4.740 0.001 0.000 0.184 209 N C 1.649 177.216 175.510 0.095 0.000 1.021 209 N CA 1.245 54.314 53.050 0.032 0.000 0.854 209 N CB -0.058 38.441 38.487 0.019 0.000 0.994 209 N HN 0.194 nan 8.380 nan 0.000 0.426 210 V N 2.079 122.028 119.914 0.058 0.000 2.307 210 V HA -0.168 3.953 4.120 0.001 0.000 0.245 210 V C 2.058 178.194 176.094 0.071 0.000 1.045 210 V CA 1.527 63.860 62.300 0.055 0.000 1.024 210 V CB -0.495 31.346 31.823 0.030 0.000 0.651 210 V HN 0.435 nan 8.190 nan 0.000 0.449 211 I N -3.496 117.115 120.570 0.069 0.000 3.462 211 I HA 0.254 4.424 4.170 0.001 0.000 0.290 211 I C 1.038 177.241 176.117 0.143 0.000 1.236 211 I CA 0.318 61.660 61.300 0.070 0.000 1.418 211 I CB -0.323 37.697 38.000 0.034 0.000 1.102 211 I HN 0.368 nan 8.210 nan 0.000 0.441 212 H N 1.675 120.740 119.070 -0.008 0.000 2.827 212 H HA -0.054 4.502 4.556 0.001 0.000 0.330 212 H C -2.379 172.952 175.328 0.005 0.000 1.236 212 H CA -0.082 55.962 56.048 -0.005 0.000 1.165 212 H CB -1.382 28.378 29.762 -0.004 0.000 1.532 212 H HN 0.436 nan 8.280 nan 0.000 0.434 213 P HA 0.035 nan 4.420 nan 0.000 0.274 213 P C 1.053 178.370 177.300 0.029 0.000 1.237 213 P CA -0.139 62.978 63.100 0.028 0.000 0.793 213 P CB 0.600 32.301 31.700 0.002 0.000 0.977 214 H N 0.617 119.678 119.070 -0.016 0.000 2.423 214 H HA 0.004 4.560 4.556 0.001 0.000 0.297 214 H C -0.094 175.223 175.328 -0.019 0.000 1.075 214 H CA 1.140 57.176 56.048 -0.019 0.000 1.342 214 H CB 0.653 30.402 29.762 -0.022 0.000 1.395 214 H HN 0.507 nan 8.280 nan 0.000 0.530 215 E N -0.221 119.877 120.200 -0.171 0.000 2.375 215 E HA 0.355 4.705 4.350 0.001 0.000 0.280 215 E C -1.811 174.763 176.600 -0.043 0.000 0.972 215 E CA -0.637 55.647 56.400 -0.193 0.000 0.782 215 E CB 2.616 32.201 29.700 -0.192 0.000 1.229 215 E HN -0.026 nan 8.360 nan 0.000 0.439 216 V N 4.812 124.725 119.914 -0.002 0.000 2.417 216 V HA 0.481 4.602 4.120 0.001 0.000 0.291 216 V C -0.297 175.936 176.094 0.232 0.000 1.024 216 V CA -0.501 61.862 62.300 0.106 0.000 0.861 216 V CB 1.316 33.197 31.823 0.096 0.000 0.985 216 V HN 0.562 nan 8.190 nan 0.000 0.436 217 I N 5.859 126.507 120.570 0.129 0.000 2.382 217 I HA 0.361 4.532 4.170 0.001 0.000 0.286 217 I C -0.710 175.304 176.117 -0.171 0.000 1.002 217 I CA -0.686 60.625 61.300 0.018 0.000 1.135 217 I CB 1.786 39.785 38.000 -0.001 0.000 1.288 217 I HN 0.410 nan 8.210 nan 0.000 0.448 218 L N 8.631 129.545 121.223 -0.515 0.000 2.276 218 L HA 0.444 4.785 4.340 0.001 0.000 0.286 218 L C -0.520 176.100 176.870 -0.416 0.000 1.061 218 L CA -0.083 54.313 54.840 -0.739 0.000 0.807 218 L CB 1.399 42.492 42.059 -1.609 0.000 1.177 218 L HN 0.301 nan 8.230 nan 0.000 0.429 219 V N 7.326 127.062 119.914 -0.297 0.000 2.333 219 V HA 0.399 4.519 4.120 0.001 0.000 0.274 219 V C 0.276 176.251 176.094 -0.199 0.000 1.028 219 V CA -0.307 61.868 62.300 -0.208 0.000 0.851 219 V CB 0.858 32.589 31.823 -0.154 0.000 1.000 219 V HN 0.596 nan 8.190 nan 0.000 0.456 220 I N 3.702 124.161 120.570 -0.185 0.000 2.404 220 I HA 0.344 4.515 4.170 0.001 0.000 0.293 220 I C -0.075 175.970 176.117 -0.120 0.000 0.992 220 I CA -0.623 60.582 61.300 -0.158 0.000 1.149 220 I CB 1.844 39.744 38.000 -0.166 0.000 1.315 220 I HN 0.485 nan 8.210 nan 0.000 0.446 221 D N 5.138 125.481 120.400 -0.096 0.000 2.346 221 D HA 0.064 4.705 4.640 0.001 0.000 0.260 221 D C 1.143 177.406 176.300 -0.062 0.000 1.252 221 D CA 0.025 53.983 54.000 -0.070 0.000 0.895 221 D CB 1.634 42.400 40.800 -0.056 0.000 1.097 221 D HN 0.754 nan 8.370 nan 0.000 0.489 222 G N 2.502 111.267 108.800 -0.059 0.000 2.776 222 G HA2 -0.176 3.784 3.960 0.001 0.000 0.209 222 G HA3 -0.176 3.784 3.960 0.001 0.000 0.209 222 G C 1.346 176.230 174.900 -0.027 0.000 1.145 222 G CA 0.924 45.992 45.100 -0.052 0.000 0.791 222 G HN 0.601 nan 8.290 nan 0.000 0.530 223 T N -0.742 113.800 114.554 -0.020 0.000 3.148 223 T HA 0.047 4.397 4.350 0.001 0.000 0.253 223 T C 2.200 176.896 174.700 -0.006 0.000 1.134 223 T CA 0.608 62.704 62.100 -0.007 0.000 1.051 223 T CB -0.292 68.574 68.868 -0.004 0.000 0.959 223 T HN 0.492 nan 8.240 nan 0.000 0.525 224 I N -1.324 119.237 120.570 -0.015 0.000 3.428 224 I HA 0.438 4.609 4.170 0.001 0.000 0.286 224 I C 1.539 177.653 176.117 -0.004 0.000 1.287 224 I CA 0.071 61.366 61.300 -0.010 0.000 1.396 224 I CB -1.131 36.858 38.000 -0.017 0.000 1.062 224 I HN 0.374 nan 8.210 nan 0.000 0.471 225 G N 3.027 111.825 108.800 -0.004 0.000 2.611 225 G HA2 -0.446 3.514 3.960 0.001 0.000 0.301 225 G HA3 -0.446 3.514 3.960 0.001 0.000 0.301 225 G C 0.718 175.620 174.900 0.005 0.000 1.233 225 G CA 0.849 45.951 45.100 0.004 0.000 0.993 225 G HN 0.772 nan 8.290 nan 0.000 0.553 226 Q N 0.355 120.163 119.800 0.014 0.000 2.488 226 Q HA 0.073 4.414 4.340 0.001 0.000 0.211 226 Q C 2.165 178.190 176.000 0.042 0.000 0.967 226 Q CA 1.607 57.423 55.803 0.022 0.000 0.926 226 Q CB -0.182 28.562 28.738 0.011 0.000 0.992 226 Q HN 0.815 nan 8.270 nan 0.000 0.506 227 Q N 0.332 120.150 119.800 0.030 0.000 2.500 227 Q HA 0.001 4.342 4.340 0.001 0.000 0.213 227 Q C 1.864 177.888 176.000 0.039 0.000 0.974 227 Q CA 0.810 56.636 55.803 0.038 0.000 0.918 227 Q CB -0.017 28.732 28.738 0.019 0.000 0.980 227 Q HN 0.586 nan 8.270 nan 0.000 0.505 228 A N 0.262 123.096 122.820 0.023 0.000 2.067 228 A HA -0.198 4.123 4.320 0.001 0.000 0.219 228 A C 1.725 179.313 177.584 0.007 0.000 1.158 228 A CA 0.743 52.773 52.037 -0.012 0.000 0.661 228 A CB -0.569 18.402 19.000 -0.048 0.000 0.801 228 A HN 0.497 nan 8.150 nan 0.000 0.452 229 Y N 1.561 121.829 120.300 -0.053 0.000 2.053 229 Y HA -0.306 4.245 4.550 0.001 0.000 0.277 229 Y C 2.259 178.141 175.900 -0.030 0.000 1.159 229 Y CA 2.465 60.537 58.100 -0.046 0.000 1.125 229 Y CB -0.287 38.150 38.460 -0.039 0.000 0.969 229 Y HN 0.334 nan 8.280 nan 0.000 0.492 230 N N 0.225 118.988 118.700 0.106 0.000 2.223 230 N HA -0.172 4.568 4.740 0.001 0.000 0.185 230 N C 1.724 177.198 175.510 -0.059 0.000 1.016 230 N CA 1.677 54.738 53.050 0.019 0.000 0.863 230 N CB -0.340 38.214 38.487 0.111 0.000 0.983 230 N HN 0.636 nan 8.380 nan 0.000 0.429 231 Q N 0.382 120.153 119.800 -0.048 0.000 2.046 231 Q HA 0.025 4.365 4.340 0.001 0.000 0.200 231 Q C 2.118 178.077 176.000 -0.068 0.000 0.975 231 Q CA 1.434 57.203 55.803 -0.056 0.000 0.836 231 Q CB -0.143 28.553 28.738 -0.070 0.000 0.896 231 Q HN 0.353 nan 8.270 nan 0.000 0.428 232 A N 1.183 123.932 122.820 -0.119 0.000 1.902 232 A HA -0.147 4.174 4.320 0.001 0.000 0.217 232 A C 2.052 179.589 177.584 -0.077 0.000 1.181 232 A CA 0.886 52.862 52.037 -0.101 0.000 0.623 232 A CB -0.679 18.225 19.000 -0.160 0.000 0.818 232 A HN 0.333 nan 8.150 nan 0.000 0.443 233 L N -0.793 120.288 121.223 -0.237 0.000 2.017 233 L HA -0.186 4.155 4.340 0.001 0.000 0.208 233 L C 3.012 179.817 176.870 -0.107 0.000 1.073 233 L CA 1.491 56.181 54.840 -0.252 0.000 0.745 233 L CB -0.579 41.221 42.059 -0.432 0.000 0.894 233 L HN 0.456 nan 8.230 nan 0.000 0.432 234 A N -0.281 122.503 122.820 -0.061 0.000 1.883 234 A HA -0.316 4.005 4.320 0.001 0.000 0.217 234 A C 2.111 179.699 177.584 0.006 0.000 1.186 234 A CA 1.842 53.866 52.037 -0.022 0.000 0.624 234 A CB -1.019 17.978 19.000 -0.004 0.000 0.822 234 A HN 0.497 nan 8.150 nan 0.000 0.444 235 F N 0.818 120.706 119.950 -0.104 0.000 2.046 235 F HA -0.211 4.316 4.527 0.001 0.000 0.297 235 F C 2.191 177.933 175.800 -0.097 0.000 1.123 235 F CA 2.444 60.385 58.000 -0.097 0.000 1.199 235 F CB -0.241 38.698 39.000 -0.103 0.000 0.972 235 F HN 0.202 nan 8.300 nan 0.000 0.474 236 K N 0.214 120.563 120.400 -0.084 0.000 2.360 236 K HA -0.214 4.107 4.320 0.001 0.000 0.201 236 K C 1.667 178.134 176.600 -0.222 0.000 1.046 236 K CA 1.836 58.008 56.287 -0.192 0.000 0.940 236 K CB -0.213 32.247 32.500 -0.067 0.000 0.748 236 K HN 0.497 nan 8.250 nan 0.000 0.465 237 E N -1.030 119.063 120.200 -0.180 0.000 2.400 237 E HA 0.019 4.369 4.350 0.001 0.000 0.195 237 E C 1.077 177.577 176.600 -0.166 0.000 1.012 237 E CA 0.341 56.654 56.400 -0.144 0.000 0.875 237 E CB 0.429 30.072 29.700 -0.095 0.000 0.859 237 E HN 0.312 nan 8.360 nan 0.000 0.498 238 A N 0.787 123.471 122.820 -0.226 0.000 2.307 238 A HA 0.102 4.422 4.320 0.001 0.000 0.218 238 A C 0.644 178.059 177.584 -0.282 0.000 1.228 238 A CA 0.315 52.223 52.037 -0.215 0.000 0.857 238 A CB 0.501 19.398 19.000 -0.172 0.000 0.897 238 A HN 0.068 nan 8.150 nan 0.000 0.495 239 T N -0.763 113.580 114.554 -0.352 0.000 3.435 239 T HA 0.404 4.755 4.350 0.001 0.000 0.344 239 T C -2.768 171.759 174.700 -0.288 0.000 1.211 239 T CA -0.555 61.336 62.100 -0.349 0.000 1.104 239 T CB 1.772 70.339 68.868 -0.501 0.000 1.196 239 T HN -0.039 nan 8.240 nan 0.000 0.471 240 P HA 0.245 nan 4.420 nan 0.000 0.245 240 P C 0.741 177.949 177.300 -0.154 0.000 1.206 240 P CA 0.280 63.286 63.100 -0.157 0.000 0.781 240 P CB -0.195 31.431 31.700 -0.123 0.000 0.994 241 I N -3.499 116.961 120.570 -0.183 0.000 3.283 241 I HA 0.567 4.738 4.170 0.001 0.000 0.342 241 I C 0.119 176.154 176.117 -0.138 0.000 1.510 241 I CA -0.967 60.235 61.300 -0.165 0.000 1.006 241 I CB 0.756 38.644 38.000 -0.187 0.000 1.596 241 I HN -0.303 nan 8.210 nan 0.000 0.509 242 G N 0.989 109.707 108.800 -0.136 0.000 2.367 242 G HA2 0.667 4.628 3.960 0.001 0.000 0.314 242 G HA3 0.667 4.628 3.960 0.001 0.000 0.314 242 G C -0.418 174.572 174.900 0.149 0.000 1.130 242 G CA -0.144 44.962 45.100 0.010 0.000 0.864 242 G HN 0.504 nan 8.290 nan 0.000 0.486 243 S N 0.357 116.202 115.700 0.241 0.000 2.732 243 S HA 0.795 5.266 4.470 0.001 0.000 0.293 243 S C -0.926 173.704 174.600 0.050 0.000 1.159 243 S CA -0.909 57.364 58.200 0.122 0.000 0.847 243 S CB 1.854 65.094 63.200 0.067 0.000 1.169 243 S HN 0.487 nan 8.310 nan 0.000 0.501 244 I N 0.910 121.461 120.570 -0.032 0.000 2.582 244 I HA 0.485 4.656 4.170 0.001 0.000 0.292 244 I C -1.111 174.945 176.117 -0.102 0.000 1.066 244 I CA -0.709 60.511 61.300 -0.134 0.000 1.053 244 I CB 1.634 39.534 38.000 -0.165 0.000 1.241 244 I HN 0.710 nan 8.210 nan 0.000 0.421 245 I N 5.137 125.635 120.570 -0.120 0.000 2.404 245 I HA 0.407 4.578 4.170 0.001 0.000 0.293 245 I C -0.392 175.637 176.117 -0.146 0.000 0.992 245 I CA -0.909 60.337 61.300 -0.090 0.000 1.149 245 I CB 2.308 40.273 38.000 -0.058 0.000 1.315 245 I HN 0.146 nan 8.210 nan 0.000 0.446 246 V N 5.111 124.926 119.914 -0.166 0.000 2.370 246 V HA 0.374 4.495 4.120 0.001 0.000 0.283 246 V C 0.434 176.457 176.094 -0.117 0.000 1.023 246 V CA -0.468 61.730 62.300 -0.169 0.000 0.857 246 V CB 1.465 33.146 31.823 -0.236 0.000 0.985 246 V HN 0.875 nan 8.190 nan 0.000 0.443 247 T N 1.176 115.674 114.554 -0.093 0.000 2.936 247 T HA 0.548 4.898 4.350 0.001 0.000 0.282 247 T C 0.100 174.776 174.700 -0.041 0.000 1.003 247 T CA -0.820 61.244 62.100 -0.060 0.000 1.005 247 T CB 1.023 69.856 68.868 -0.059 0.000 1.097 247 T HN 0.648 nan 8.240 nan 0.000 0.532 248 K N 0.098 120.487 120.400 -0.020 0.000 3.096 248 K HA -0.133 4.188 4.320 0.001 0.000 0.266 248 K C 0.803 177.406 176.600 0.006 0.000 1.043 248 K CA 0.318 56.602 56.287 -0.006 0.000 0.758 248 K CB -1.916 30.577 32.500 -0.012 0.000 1.260 248 K HN 0.561 nan 8.250 nan 0.000 0.481 249 L N 0.919 122.152 121.223 0.018 0.000 2.313 249 L HA -0.061 4.279 4.340 0.001 0.000 0.214 249 L C 1.028 177.935 176.870 0.061 0.000 1.119 249 L CA 0.628 55.495 54.840 0.045 0.000 0.809 249 L CB -0.384 41.719 42.059 0.072 0.000 0.933 249 L HN 0.362 nan 8.230 nan 0.000 0.449 250 D N 0.660 121.090 120.400 0.051 0.000 2.382 250 D HA 0.073 4.713 4.640 0.001 0.000 0.259 250 D C 1.194 177.516 176.300 0.037 0.000 1.224 250 D CA 0.814 54.843 54.000 0.048 0.000 0.894 250 D CB 1.137 41.962 40.800 0.041 0.000 1.127 250 D HN 0.238 nan 8.370 nan 0.000 0.487 251 G N 2.667 111.490 108.800 0.038 0.000 2.328 251 G HA2 -0.348 3.613 3.960 0.001 0.000 0.256 251 G HA3 -0.348 3.613 3.960 0.001 0.000 0.256 251 G C 0.466 175.384 174.900 0.030 0.000 1.014 251 G CA 0.633 45.751 45.100 0.030 0.000 0.620 251 G HN 1.184 nan 8.290 nan 0.000 0.530 252 S N 0.600 116.319 115.700 0.032 0.000 2.533 252 S HA 0.634 5.105 4.470 0.001 0.000 0.282 252 S C 1.572 176.192 174.600 0.033 0.000 1.304 252 S CA 0.573 58.790 58.200 0.028 0.000 1.063 252 S CB 1.683 64.897 63.200 0.023 0.000 0.881 252 S HN 1.756 nan 8.310 nan 0.000 0.493 253 A N 3.600 126.437 122.820 0.028 0.000 2.119 253 A HA 0.075 4.396 4.320 0.001 0.000 0.217 253 A C 1.806 179.411 177.584 0.035 0.000 1.153 253 A CA 0.816 52.872 52.037 0.030 0.000 0.692 253 A CB -0.289 18.726 19.000 0.024 0.000 0.799 253 A HN 0.929 nan 8.150 nan 0.000 0.458 254 K N -1.286 119.133 120.400 0.031 0.000 2.402 254 K HA 0.167 4.488 4.320 0.001 0.000 0.203 254 K C 1.755 178.372 176.600 0.029 0.000 1.077 254 K CA 0.411 56.716 56.287 0.029 0.000 1.051 254 K CB 0.264 32.775 32.500 0.019 0.000 0.907 254 K HN 0.283 nan 8.250 nan 0.000 0.554 255 G N 1.728 110.548 108.800 0.034 0.000 2.475 255 G HA2 -0.272 3.688 3.960 0.001 0.000 0.220 255 G HA3 -0.272 3.688 3.960 0.001 0.000 0.220 255 G C 1.436 176.361 174.900 0.041 0.000 1.125 255 G CA 1.214 46.331 45.100 0.028 0.000 0.755 255 G HN 0.386 nan 8.290 nan 0.000 0.565 256 G N 0.877 109.726 108.800 0.082 0.000 2.446 256 G HA2 0.003 3.963 3.960 0.001 0.000 0.217 256 G HA3 0.003 3.963 3.960 0.001 0.000 0.217 256 G C 1.801 176.745 174.900 0.072 0.000 1.168 256 G CA 1.358 46.526 45.100 0.112 0.000 0.771 256 G HN 0.604 nan 8.290 nan 0.000 0.551 257 G N 0.929 109.762 108.800 0.055 0.000 2.432 257 G HA2 0.053 4.014 3.960 0.001 0.000 0.219 257 G HA3 0.053 4.014 3.960 0.001 0.000 0.219 257 G C 1.986 176.884 174.900 -0.003 0.000 1.135 257 G CA 1.546 46.667 45.100 0.035 0.000 0.767 257 G HN 0.670 nan 8.290 nan 0.000 0.550 258 A N 0.598 123.406 122.820 -0.021 0.000 1.872 258 A HA 0.166 4.487 4.320 0.001 0.000 0.214 258 A C 2.433 179.951 177.584 -0.109 0.000 1.187 258 A CA 1.140 53.142 52.037 -0.057 0.000 0.614 258 A CB -0.404 18.555 19.000 -0.068 0.000 0.826 258 A HN 0.328 nan 8.150 nan 0.000 0.442 259 L N 0.566 121.709 121.223 -0.134 0.000 2.017 259 L HA -0.210 4.130 4.340 0.001 0.000 0.208 259 L C 3.059 179.808 176.870 -0.200 0.000 1.073 259 L CA 1.808 56.514 54.840 -0.223 0.000 0.745 259 L CB -0.718 41.199 42.059 -0.237 0.000 0.894 259 L HN 0.603 nan 8.230 nan 0.000 0.432 260 S N 0.093 115.686 115.700 -0.178 0.000 2.399 260 S HA -0.157 4.314 4.470 0.001 0.000 0.231 260 S C 2.139 176.574 174.600 -0.275 0.000 1.022 260 S CA 0.853 58.828 58.200 -0.375 0.000 0.983 260 S CB -0.478 62.486 63.200 -0.393 0.000 0.803 260 S HN 0.369 nan 8.310 nan 0.000 0.480 261 A N 1.620 124.369 122.820 -0.117 0.000 1.855 261 A HA 0.097 4.417 4.320 0.001 0.000 0.215 261 A C 2.443 180.053 177.584 0.044 0.000 1.191 261 A CA 1.573 53.621 52.037 0.018 0.000 0.613 261 A CB -1.164 17.869 19.000 0.054 0.000 0.829 261 A HN 0.433 nan 8.150 nan 0.000 0.442 262 V N -0.097 119.775 119.914 -0.070 0.000 2.407 262 V HA -0.228 3.892 4.120 0.001 0.000 0.248 262 V C 2.989 179.014 176.094 -0.113 0.000 1.055 262 V CA 1.898 64.128 62.300 -0.116 0.000 1.049 262 V CB -1.050 30.672 31.823 -0.169 0.000 0.662 262 V HN 0.608 nan 8.190 nan 0.000 0.455 263 A N -0.239 122.499 122.820 -0.137 0.000 2.015 263 A HA 0.050 4.370 4.320 0.001 0.000 0.219 263 A C 2.286 179.821 177.584 -0.082 0.000 1.163 263 A CA 1.481 53.446 52.037 -0.119 0.000 0.646 263 A CB -0.494 18.417 19.000 -0.148 0.000 0.806 263 A HN 0.559 nan 8.150 nan 0.000 0.448 264 A N -1.636 121.151 122.820 -0.055 0.000 2.168 264 A HA 0.040 4.361 4.320 0.001 0.000 0.215 264 A C 2.053 179.703 177.584 0.109 0.000 1.152 264 A CA 1.812 53.871 52.037 0.038 0.000 0.716 264 A CB -0.654 18.410 19.000 0.106 0.000 0.794 264 A HN 0.352 nan 8.150 nan 0.000 0.465 265 T N -2.121 112.439 114.554 0.011 0.000 3.051 265 T HA 0.351 4.701 4.350 0.001 0.000 0.255 265 T C 1.525 176.187 174.700 -0.063 0.000 1.085 265 T CA 1.459 63.503 62.100 -0.094 0.000 1.109 265 T CB 0.008 68.733 68.868 -0.238 0.000 0.921 265 T HN 1.222 nan 8.240 nan 0.000 0.488 266 G N 1.130 109.905 108.800 -0.041 0.000 2.284 266 G HA2 -0.168 3.793 3.960 0.001 0.000 0.230 266 G HA3 -0.168 3.793 3.960 0.001 0.000 0.230 266 G C 0.424 175.302 174.900 -0.035 0.000 1.021 266 G CA 0.023 45.104 45.100 -0.032 0.000 0.619 266 G HN 0.898 nan 8.290 nan 0.000 0.510 267 A N 2.044 124.837 122.820 -0.045 0.000 2.540 267 A HA 0.566 4.887 4.320 0.001 0.000 0.239 267 A C -1.588 175.978 177.584 -0.031 0.000 1.061 267 A CA 0.103 52.126 52.037 -0.024 0.000 0.758 267 A CB 0.011 19.011 19.000 0.001 0.000 0.991 267 A HN 0.314 nan 8.150 nan 0.000 0.502 268 P HA 0.349 nan 4.420 nan 0.000 0.282 268 P C -0.773 176.503 177.300 -0.040 0.000 1.262 268 P CA 0.087 63.178 63.100 -0.016 0.000 0.773 268 P CB 0.452 32.151 31.700 -0.001 0.000 0.879 269 I N 4.301 124.827 120.570 -0.072 0.000 2.325 269 I HA 0.157 4.328 4.170 0.001 0.000 0.291 269 I C 1.519 177.595 176.117 -0.067 0.000 1.019 269 I CA -0.194 61.010 61.300 -0.161 0.000 1.302 269 I CB 0.939 38.665 38.000 -0.457 0.000 1.401 269 I HN 0.226 nan 8.210 nan 0.000 0.485 270 K N 5.198 125.555 120.400 -0.071 0.000 2.313 270 K HA 0.276 4.597 4.320 0.001 0.000 0.197 270 K C -0.236 176.066 176.600 -0.496 0.000 1.061 270 K CA 0.783 56.951 56.287 -0.197 0.000 0.980 270 K CB 0.465 32.925 32.500 -0.066 0.000 0.888 270 K HN 0.318 nan 8.250 nan 0.000 0.502 271 F N 0.620 120.509 119.950 -0.101 0.000 2.643 271 F HA 0.464 4.991 4.527 0.001 0.000 0.314 271 F C -0.280 175.435 175.800 -0.142 0.000 1.096 271 F CA -1.554 56.380 58.000 -0.111 0.000 0.953 271 F CB 1.252 40.141 39.000 -0.185 0.000 1.345 271 F HN -0.202 nan 8.300 nan 0.000 0.468 272 I N -0.371 120.264 120.570 0.109 0.000 2.608 272 I HA 0.922 5.093 4.170 0.001 0.000 0.295 272 I C -0.152 175.990 176.117 0.042 0.000 1.049 272 I CA -0.926 60.377 61.300 0.005 0.000 1.063 272 I CB 1.868 39.854 38.000 -0.023 0.000 1.248 272 I HN 0.636 nan 8.210 nan 0.000 0.424 273 G N 2.285 111.084 108.800 -0.001 0.000 2.420 273 G HA2 0.514 4.474 3.960 0.001 0.000 0.284 273 G HA3 0.514 4.474 3.960 0.001 0.000 0.284 273 G C -0.017 174.898 174.900 0.024 0.000 1.177 273 G CA -0.293 44.808 45.100 0.002 0.000 0.841 273 G HN 0.765 nan 8.290 nan 0.000 0.527 274 T N -0.141 114.433 114.554 0.033 0.000 3.087 274 T HA 0.507 4.858 4.350 0.001 0.000 0.283 274 T C 0.650 175.372 174.700 0.038 0.000 0.956 274 T CA 0.663 62.794 62.100 0.051 0.000 0.894 274 T CB 0.311 69.222 68.868 0.072 0.000 1.160 274 T HN 1.311 nan 8.240 nan 0.000 0.532 275 G N 0.357 109.171 108.800 0.024 0.000 2.327 275 G HA2 0.232 4.193 3.960 0.001 0.000 0.291 275 G HA3 0.232 4.193 3.960 0.001 0.000 0.291 275 G C -0.516 174.391 174.900 0.013 0.000 1.290 275 G CA -0.529 44.583 45.100 0.020 0.000 0.857 275 G HN 0.003 nan 8.290 nan 0.000 0.520 276 E N 0.313 120.521 120.200 0.014 0.000 2.230 276 E HA 0.148 4.499 4.350 0.001 0.000 0.192 276 E C 1.653 178.261 176.600 0.014 0.000 0.987 276 E CA 1.012 57.419 56.400 0.011 0.000 0.841 276 E CB -0.025 29.682 29.700 0.011 0.000 0.783 276 E HN 0.673 nan 8.360 nan 0.000 0.481 277 K N 1.295 121.707 120.400 0.020 0.000 2.258 277 K HA 0.076 4.396 4.320 0.001 0.000 0.264 277 K C 0.775 177.389 176.600 0.024 0.000 1.007 277 K CA -0.060 56.243 56.287 0.028 0.000 0.941 277 K CB 0.191 32.712 32.500 0.034 0.000 0.966 277 K HN -0.003 nan 8.250 nan 0.000 0.480 278 I N 0.287 120.877 120.570 0.034 0.000 2.530 278 I HA -0.182 3.989 4.170 0.001 0.000 0.257 278 I C 0.907 177.014 176.117 -0.016 0.000 1.179 278 I CA 1.687 62.994 61.300 0.012 0.000 1.440 278 I CB 0.253 38.278 38.000 0.043 0.000 1.087 278 I HN 0.745 nan 8.210 nan 0.000 0.440 279 D N 0.007 120.411 120.400 0.006 0.000 2.349 279 D HA 0.001 4.642 4.640 0.001 0.000 0.214 279 D C 0.175 176.492 176.300 0.028 0.000 1.063 279 D CA 0.255 54.262 54.000 0.010 0.000 0.847 279 D CB -0.072 40.742 40.800 0.023 0.000 0.933 279 D HN 0.369 nan 8.370 nan 0.000 0.513 280 D N 1.438 121.851 120.400 0.023 0.000 2.934 280 D HA 0.156 4.797 4.640 0.001 0.000 0.237 280 D C 0.131 176.450 176.300 0.031 0.000 1.158 280 D CA 0.155 54.175 54.000 0.032 0.000 0.971 280 D CB 0.208 41.024 40.800 0.027 0.000 1.123 280 D HN 0.275 nan 8.370 nan 0.000 0.467 281 I N 0.373 120.969 120.570 0.044 0.000 2.656 281 I HA 0.264 4.435 4.170 0.001 0.000 0.292 281 I C -1.396 174.793 176.117 0.120 0.000 1.144 281 I CA -0.772 60.559 61.300 0.051 0.000 1.038 281 I CB 1.992 39.971 38.000 -0.035 0.000 1.244 281 I HN -0.086 nan 8.210 nan 0.000 0.420 282 E N 7.306 127.603 120.200 0.162 0.000 2.314 282 E HA 0.638 4.988 4.350 0.001 0.000 0.272 282 E C -2.936 173.758 176.600 0.157 0.000 0.884 282 E CA -2.297 54.210 56.400 0.178 0.000 0.753 282 E CB 2.025 31.820 29.700 0.159 0.000 1.213 282 E HN 0.173 nan 8.360 nan 0.000 0.432 283 P HA 0.073 nan 4.420 nan 0.000 0.272 283 P C -1.314 175.927 177.300 -0.098 0.000 1.223 283 P CA -0.202 62.716 63.100 -0.304 0.000 0.784 283 P CB 0.252 31.766 31.700 -0.311 0.000 0.923 284 F N 2.443 122.192 119.950 -0.336 0.000 2.385 284 F HA 0.359 4.886 4.527 0.001 0.000 0.360 284 F C -0.209 175.486 175.800 -0.176 0.000 1.122 284 F CA -0.328 57.534 58.000 -0.230 0.000 1.090 284 F CB 0.635 39.470 39.000 -0.275 0.000 1.150 284 F HN 0.109 nan 8.300 nan 0.000 0.472 285 D N 8.884 128.940 120.400 -0.573 0.000 2.375 285 D HA 0.321 4.961 4.640 0.001 0.000 0.259 285 D C -2.128 173.861 176.300 -0.518 0.000 1.235 285 D CA -2.343 51.421 54.000 -0.394 0.000 0.924 285 D CB 1.774 42.467 40.800 -0.179 0.000 1.143 285 D HN 0.169 nan 8.370 nan 0.000 0.529 286 P HA -0.167 nan 4.420 nan 0.000 0.219 286 P C -1.576 175.626 177.300 -0.164 0.000 1.161 286 P CA 1.736 64.556 63.100 -0.466 0.000 0.909 286 P CB -0.530 31.049 31.700 -0.202 0.000 0.793 287 P HA -0.094 nan 4.420 nan 0.000 0.218 287 P C 1.445 178.813 177.300 0.112 0.000 1.149 287 P CA 1.531 64.627 63.100 -0.006 0.000 0.817 287 P CB -0.363 31.349 31.700 0.020 0.000 0.785 288 R N -1.535 118.987 120.500 0.037 0.000 2.090 288 R HA -0.014 4.326 4.340 0.001 0.000 0.228 288 R C 2.281 178.619 176.300 0.064 0.000 1.110 288 R CA 0.948 57.077 56.100 0.048 0.000 0.973 288 R CB -1.489 28.815 30.300 0.008 0.000 0.869 288 R HN 0.272 nan 8.270 nan 0.000 0.440 289 F N 1.563 121.429 119.950 -0.140 0.000 2.084 289 F HA -0.163 4.365 4.527 0.001 0.000 0.296 289 F C 2.190 177.990 175.800 0.001 0.000 1.111 289 F CA 1.191 59.129 58.000 -0.104 0.000 1.224 289 F CB -0.219 38.616 39.000 -0.275 0.000 0.991 289 F HN -0.310 nan 8.300 nan 0.000 0.471 290 V N -0.554 119.470 119.914 0.182 0.000 2.594 290 V HA -0.267 3.853 4.120 0.001 0.000 0.253 290 V C 2.592 178.770 176.094 0.140 0.000 1.069 290 V CA 1.910 64.294 62.300 0.140 0.000 1.082 290 V CB -0.728 31.183 31.823 0.147 0.000 0.680 290 V HN 0.520 nan 8.190 nan 0.000 0.469 291 S N -0.202 115.612 115.700 0.190 0.000 2.368 291 S HA -0.157 4.314 4.470 0.001 0.000 0.224 291 S C 2.205 176.793 174.600 -0.021 0.000 1.029 291 S CA 1.035 59.303 58.200 0.113 0.000 0.988 291 S CB -0.139 63.112 63.200 0.085 0.000 0.838 291 S HN 0.538 nan 8.310 nan 0.000 0.462 292 R N 0.701 121.157 120.500 -0.074 0.000 2.075 292 R HA -0.009 4.331 4.340 0.001 0.000 0.232 292 R C 2.272 178.480 176.300 -0.153 0.000 1.126 292 R CA 0.974 57.004 56.100 -0.116 0.000 0.963 292 R CB -1.535 28.680 30.300 -0.142 0.000 0.858 292 R HN 0.413 nan 8.270 nan 0.000 0.435 293 L N 1.558 122.632 121.223 -0.249 0.000 1.978 293 L HA -0.177 4.164 4.340 0.001 0.000 0.218 293 L C 2.141 178.961 176.870 -0.084 0.000 1.075 293 L CA 1.792 56.504 54.840 -0.213 0.000 0.767 293 L CB -0.574 41.342 42.059 -0.238 0.000 0.890 293 L HN 0.108 nan 8.230 nan 0.000 0.434 294 L N -0.649 120.554 121.223 -0.033 0.000 2.610 294 L HA 0.146 4.486 4.340 0.001 0.000 0.232 294 L C 1.448 178.303 176.870 -0.025 0.000 1.149 294 L CA 0.515 55.352 54.840 -0.005 0.000 0.872 294 L CB -0.949 41.136 42.059 0.043 0.000 0.992 294 L HN 0.636 nan 8.230 nan 0.000 0.447 295 G N 0.625 109.400 108.800 -0.042 0.000 2.160 295 G HA2 -0.272 3.688 3.960 0.001 0.000 0.251 295 G HA3 -0.272 3.688 3.960 0.001 0.000 0.251 295 G C 0.189 175.061 174.900 -0.047 0.000 1.008 295 G CA -0.164 44.912 45.100 -0.041 0.000 0.724 295 G HN 0.248 nan 8.290 nan 0.000 0.514 296 L N -0.420 120.764 121.223 -0.066 0.000 2.417 296 L HA 0.504 4.845 4.340 0.001 0.000 0.268 296 L C 1.796 178.617 176.870 -0.082 0.000 1.158 296 L CA 0.570 55.352 54.840 -0.097 0.000 0.819 296 L CB 0.879 42.831 42.059 -0.179 0.000 1.112 296 L HN 0.982 nan 8.230 nan 0.000 0.458 297 G N 1.219 109.973 108.800 -0.078 0.000 2.225 297 G HA2 -0.286 3.675 3.960 0.001 0.000 0.267 297 G HA3 -0.286 3.675 3.960 0.001 0.000 0.267 297 G C 0.215 175.094 174.900 -0.034 0.000 1.024 297 G CA 0.333 45.399 45.100 -0.058 0.000 0.784 297 G HN 0.800 nan 8.290 nan 0.000 0.507 298 D N 0.572 120.956 120.400 -0.027 0.000 2.767 298 D HA 0.231 4.872 4.640 0.001 0.000 0.231 298 D C 1.996 178.297 176.300 0.001 0.000 1.105 298 D CA -0.689 53.302 54.000 -0.014 0.000 1.024 298 D CB -0.385 40.407 40.800 -0.013 0.000 1.123 298 D HN 0.245 nan 8.370 nan 0.000 0.470 299 I N 0.819 121.389 120.570 0.001 0.000 2.361 299 I HA -0.227 3.944 4.170 0.001 0.000 0.251 299 I C 2.096 178.225 176.117 0.021 0.000 1.133 299 I CA 0.817 62.124 61.300 0.012 0.000 1.413 299 I CB -0.820 37.181 38.000 0.002 0.000 1.073 299 I HN 0.357 nan 8.210 nan 0.000 0.424 300 Q N 1.715 121.523 119.800 0.014 0.000 2.030 300 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 300 Q C 2.260 178.278 176.000 0.030 0.000 0.986 300 Q CA 2.407 58.221 55.803 0.019 0.000 0.843 300 Q CB -0.886 27.859 28.738 0.011 0.000 0.904 300 Q HN 0.447 nan 8.270 nan 0.000 0.420 301 G N 0.762 109.576 108.800 0.024 0.000 2.469 301 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 301 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 301 G C 1.338 176.266 174.900 0.047 0.000 1.150 301 G CA 1.022 46.137 45.100 0.026 0.000 0.763 301 G HN 0.412 nan 8.290 nan 0.000 0.561 302 L N -0.173 121.088 121.223 0.063 0.000 2.083 302 L HA 0.099 4.440 4.340 0.001 0.000 0.209 302 L C 2.572 179.562 176.870 0.199 0.000 1.083 302 L CA 1.335 56.245 54.840 0.117 0.000 0.752 302 L CB -0.563 41.568 42.059 0.120 0.000 0.899 302 L HN 0.198 nan 8.230 nan 0.000 0.433 303 L N -0.908 120.397 121.223 0.138 0.000 2.109 303 L HA -0.098 4.242 4.340 0.001 0.000 0.207 303 L C 2.470 179.426 176.870 0.142 0.000 1.086 303 L CA 1.345 56.270 54.840 0.141 0.000 0.760 303 L CB -0.579 41.515 42.059 0.058 0.000 0.910 303 L HN 0.235 nan 8.230 nan 0.000 0.437 304 E N -0.314 119.940 120.200 0.090 0.000 2.110 304 E HA -0.265 4.086 4.350 0.001 0.000 0.193 304 E C 2.153 178.793 176.600 0.067 0.000 0.988 304 E CA 0.927 57.367 56.400 0.066 0.000 0.804 304 E CB -0.098 29.626 29.700 0.039 0.000 0.745 304 E HN 0.228 nan 8.360 nan 0.000 0.458 305 K N 0.267 120.704 120.400 0.062 0.000 2.057 305 K HA -0.088 4.232 4.320 0.001 0.000 0.207 305 K C 1.949 178.540 176.600 -0.014 0.000 1.049 305 K CA 0.877 57.165 56.287 0.001 0.000 0.931 305 K CB -0.615 31.862 32.500 -0.039 0.000 0.714 305 K HN 0.003 nan 8.250 nan 0.000 0.440 306 F N 1.046 120.998 119.950 0.004 0.000 2.075 306 F HA -0.198 4.329 4.527 0.001 0.000 0.297 306 F C 2.605 178.409 175.800 0.006 0.000 1.113 306 F CA 2.479 60.483 58.000 0.006 0.000 1.218 306 F CB -0.724 38.280 39.000 0.006 0.000 0.984 306 F HN 0.183 nan 8.300 nan 0.000 0.472 307 K N 0.302 120.826 120.400 0.207 0.000 2.063 307 K HA -0.227 4.094 4.320 0.001 0.000 0.208 307 K C 1.851 178.494 176.600 0.072 0.000 1.048 307 K CA 2.043 58.400 56.287 0.117 0.000 0.928 307 K CB -1.264 31.285 32.500 0.081 0.000 0.713 307 K HN 0.492 nan 8.250 nan 0.000 0.442 308 E N -0.318 119.912 120.200 0.050 0.000 2.077 308 E HA -0.090 4.261 4.350 0.001 0.000 0.193 308 E C 2.092 178.699 176.600 0.010 0.000 0.989 308 E CA 0.929 57.342 56.400 0.021 0.000 0.800 308 E CB -0.088 29.616 29.700 0.007 0.000 0.746 308 E HN 0.284 nan 8.360 nan 0.000 0.452 309 L N 1.533 122.755 121.223 -0.001 0.000 2.042 309 L HA -0.202 4.138 4.340 0.001 0.000 0.210 309 L C 1.871 178.751 176.870 0.016 0.000 1.076 309 L CA 1.822 56.650 54.840 -0.019 0.000 0.749 309 L CB -0.385 41.626 42.059 -0.081 0.000 0.893 309 L HN 0.088 nan 8.230 nan 0.000 0.432 310 E N -1.068 119.163 120.200 0.051 0.000 2.150 310 E HA -0.230 4.121 4.350 0.001 0.000 0.193 310 E C 1.825 178.446 176.600 0.035 0.000 0.985 310 E CA 0.781 57.215 56.400 0.058 0.000 0.814 310 E CB 0.038 29.788 29.700 0.082 0.000 0.752 310 E HN 0.248 nan 8.360 nan 0.000 0.466 311 K N 0.875 121.292 120.400 0.028 0.000 2.515 311 K HA -0.070 4.250 4.320 0.001 0.000 0.196 311 K C 0.877 177.482 176.600 0.009 0.000 1.038 311 K CA 0.558 56.855 56.287 0.017 0.000 0.967 311 K CB 0.144 32.653 32.500 0.016 0.000 0.780 311 K HN 0.119 nan 8.250 nan 0.000 0.483 312 E N -0.234 119.970 120.200 0.007 0.000 2.463 312 E HA -0.051 4.300 4.350 0.001 0.000 0.191 312 E C 1.309 177.907 176.600 -0.004 0.000 1.083 312 E CA -0.090 56.309 56.400 -0.002 0.000 0.872 312 E CB 0.236 29.933 29.700 -0.005 0.000 0.966 312 E HN 0.041 nan 8.360 nan 0.000 0.491 313 V N 1.153 121.068 119.914 0.002 0.000 2.343 313 V HA -0.283 3.837 4.120 0.001 0.000 0.247 313 V C 2.115 178.202 176.094 -0.012 0.000 1.051 313 V CA 1.999 64.299 62.300 0.001 0.000 1.036 313 V CB -0.022 31.806 31.823 0.009 0.000 0.654 313 V HN 0.302 nan 8.190 nan 0.000 0.451 314 E N -0.650 119.543 120.200 -0.013 0.000 2.204 314 E HA -0.198 4.153 4.350 0.001 0.000 0.195 314 E C 2.042 178.622 176.600 -0.033 0.000 0.990 314 E CA 1.545 57.933 56.400 -0.021 0.000 0.821 314 E CB -0.116 29.575 29.700 -0.016 0.000 0.750 314 E HN 0.726 nan 8.360 nan 0.000 0.477 315 I N 0.355 120.906 120.570 -0.032 0.000 2.193 315 I HA -0.221 3.950 4.170 0.001 0.000 0.240 315 I C 2.459 178.538 176.117 -0.064 0.000 1.084 315 I CA 0.799 62.073 61.300 -0.043 0.000 1.365 315 I CB -0.120 37.861 38.000 -0.032 0.000 1.064 315 I HN -0.066 nan 8.210 nan 0.000 0.410 316 K N 1.257 121.626 120.400 -0.052 0.000 2.063 316 K HA -0.257 4.063 4.320 0.001 0.000 0.208 316 K C 1.953 178.488 176.600 -0.108 0.000 1.048 316 K CA 1.704 57.951 56.287 -0.067 0.000 0.928 316 K CB -0.276 32.209 32.500 -0.025 0.000 0.713 316 K HN 0.284 nan 8.250 nan 0.000 0.442 317 E N 0.083 120.237 120.200 -0.077 0.000 2.070 317 E HA -0.266 4.085 4.350 0.001 0.000 0.197 317 E C 1.826 178.353 176.600 -0.122 0.000 1.004 317 E CA 1.779 58.131 56.400 -0.080 0.000 0.805 317 E CB -0.118 29.555 29.700 -0.045 0.000 0.744 317 E HN 0.452 nan 8.360 nan 0.000 0.451 318 E N -0.159 119.971 120.200 -0.117 0.000 2.208 318 E HA -0.169 4.182 4.350 0.001 0.000 0.193 318 E C 1.366 177.837 176.600 -0.214 0.000 0.988 318 E CA 1.223 57.547 56.400 -0.128 0.000 0.828 318 E CB 0.085 29.733 29.700 -0.086 0.000 0.763 318 E HN 0.258 nan 8.360 nan 0.000 0.478 319 D N 0.251 120.482 120.400 -0.282 0.000 2.084 319 D HA -0.146 4.495 4.640 0.001 0.000 0.194 319 D C 1.841 177.545 176.300 -0.993 0.000 0.990 319 D CA 1.099 54.802 54.000 -0.495 0.000 0.826 319 D CB -0.119 40.436 40.800 -0.408 0.000 0.971 319 D HN 0.268 nan 8.370 nan 0.000 0.453 320 I N 0.964 121.060 120.570 -0.792 0.000 2.226 320 I HA -0.224 3.947 4.170 0.001 0.000 0.245 320 I C 2.170 178.057 176.117 -0.383 0.000 1.100 320 I CA 1.110 61.975 61.300 -0.724 0.000 1.374 320 I CB -0.188 37.650 38.000 -0.270 0.000 1.057 320 I HN 0.010 nan 8.210 nan 0.000 0.413 321 E N 0.366 120.423 120.200 -0.238 0.000 2.204 321 E HA -0.220 4.130 4.350 0.001 0.000 0.195 321 E C 2.302 178.857 176.600 -0.075 0.000 0.990 321 E CA 0.800 57.138 56.400 -0.104 0.000 0.821 321 E CB -0.039 29.617 29.700 -0.073 0.000 0.750 321 E HN 0.418 nan 8.360 nan 0.000 0.477 322 R N -0.219 120.189 120.500 -0.152 0.000 2.092 322 R HA -0.097 4.244 4.340 0.001 0.000 0.231 322 R C 2.035 178.438 176.300 0.171 0.000 1.119 322 R CA 0.967 57.054 56.100 -0.022 0.000 0.970 322 R CB -0.113 30.159 30.300 -0.047 0.000 0.864 322 R HN 0.156 nan 8.270 nan 0.000 0.440 323 F N 0.993 120.932 119.950 -0.019 0.000 2.186 323 F HA -0.092 4.435 4.527 0.001 0.000 0.299 323 F C 2.168 177.993 175.800 0.041 0.000 1.090 323 F CA 0.680 58.662 58.000 -0.029 0.000 1.307 323 F CB -0.974 37.778 39.000 -0.414 0.000 1.019 323 F HN -0.039 nan 8.300 nan 0.000 0.489 324 L N -0.190 121.162 121.223 0.215 0.000 2.079 324 L HA -0.187 4.154 4.340 0.001 0.000 0.210 324 L C 1.943 178.887 176.870 0.124 0.000 1.081 324 L CA 1.377 56.315 54.840 0.162 0.000 0.752 324 L CB -0.677 41.443 42.059 0.102 0.000 0.896 324 L HN 0.082 nan 8.230 nan 0.000 0.433 325 R N 0.161 120.729 120.500 0.114 0.000 2.335 325 R HA 0.143 4.484 4.340 0.001 0.000 0.223 325 R C 1.288 177.657 176.300 0.115 0.000 0.940 325 R CA 0.538 56.694 56.100 0.093 0.000 1.086 325 R CB 0.033 30.375 30.300 0.070 0.000 1.073 325 R HN 0.447 nan 8.270 nan 0.000 0.504 326 G N 0.338 109.230 108.800 0.154 0.000 2.184 326 G HA2 -0.400 3.560 3.960 0.001 0.000 0.264 326 G HA3 -0.400 3.560 3.960 0.001 0.000 0.264 326 G C 0.526 175.553 174.900 0.211 0.000 0.975 326 G CA 0.594 45.791 45.100 0.162 0.000 0.642 326 G HN 0.487 nan 8.290 nan 0.000 0.536 327 K N -0.408 120.130 120.400 0.229 0.000 2.480 327 K HA 0.652 4.972 4.320 0.001 0.000 0.241 327 K C -0.289 176.530 176.600 0.365 0.000 1.261 327 K CA 0.251 56.679 56.287 0.234 0.000 1.193 327 K CB -0.396 32.205 32.500 0.168 0.000 1.598 327 K HN 1.147 nan 8.250 nan 0.000 0.278 328 F N 1.199 121.232 119.950 0.137 0.000 2.507 328 F HA 0.604 5.132 4.527 0.001 0.000 0.325 328 F C 0.301 176.180 175.800 0.132 0.000 1.116 328 F CA -0.464 57.525 58.000 -0.018 0.000 0.930 328 F CB 2.251 41.083 39.000 -0.280 0.000 1.146 328 F HN 0.271 nan 8.300 nan 0.000 0.447 329 T N 2.673 116.902 114.554 -0.542 0.000 2.910 329 T HA 0.387 4.738 4.350 0.001 0.000 0.287 329 T C 0.726 175.090 174.700 -0.560 0.000 1.050 329 T CA -0.763 61.132 62.100 -0.340 0.000 1.011 329 T CB 1.442 70.182 68.868 -0.213 0.000 1.195 329 T HN 0.715 nan 8.240 nan 0.000 0.540 330 L N 0.079 120.999 121.223 -0.506 0.000 2.265 330 L HA 0.069 4.410 4.340 0.001 0.000 0.215 330 L C 2.703 179.451 176.870 -0.203 0.000 1.117 330 L CA 1.187 55.778 54.840 -0.415 0.000 0.782 330 L CB -0.377 41.442 42.059 -0.400 0.000 0.914 330 L HN 0.709 nan 8.230 nan 0.000 0.441 331 K N -0.207 120.064 120.400 -0.215 0.000 2.031 331 K HA -0.132 4.189 4.320 0.001 0.000 0.205 331 K C 1.758 178.287 176.600 -0.119 0.000 1.049 331 K CA 1.180 57.379 56.287 -0.148 0.000 0.939 331 K CB -0.024 32.380 32.500 -0.160 0.000 0.717 331 K HN 0.175 nan 8.250 nan 0.000 0.438 332 D N 0.228 120.476 120.400 -0.253 0.000 2.133 332 D HA -0.233 4.408 4.640 0.001 0.000 0.195 332 D C 1.800 177.992 176.300 -0.179 0.000 0.997 332 D CA 1.256 55.097 54.000 -0.264 0.000 0.840 332 D CB -0.059 40.357 40.800 -0.640 0.000 0.947 332 D HN 0.283 nan 8.370 nan 0.000 0.452 333 M N -0.569 118.865 119.600 -0.277 0.000 2.098 333 M HA -0.200 4.281 4.480 0.001 0.000 0.262 333 M C 2.269 178.670 176.300 0.169 0.000 1.072 333 M CA 1.210 56.572 55.300 0.104 0.000 1.133 333 M CB -0.357 32.370 32.600 0.212 0.000 1.344 333 M HN -0.003 nan 8.290 nan 0.000 0.414 334 Y N 0.741 121.034 120.300 -0.011 0.000 2.133 334 Y HA -0.409 4.141 4.550 0.001 0.000 0.279 334 Y C 2.136 178.060 175.900 0.039 0.000 1.209 334 Y CA 2.328 60.437 58.100 0.014 0.000 1.152 334 Y CB -0.211 38.229 38.460 -0.034 0.000 0.961 334 Y HN 0.420 nan 8.280 nan 0.000 0.512 335 A N -0.498 122.508 122.820 0.310 0.000 1.874 335 A HA -0.143 4.177 4.320 0.001 0.000 0.214 335 A C 2.025 179.719 177.584 0.183 0.000 1.189 335 A CA 1.157 53.331 52.037 0.228 0.000 0.615 335 A CB -0.622 18.466 19.000 0.146 0.000 0.830 335 A HN 0.485 nan 8.150 nan 0.000 0.443 336 Q N 0.276 120.192 119.800 0.195 0.000 2.082 336 Q HA -0.229 4.112 4.340 0.001 0.000 0.211 336 Q C 2.211 178.308 176.000 0.161 0.000 1.002 336 Q CA 1.893 57.820 55.803 0.206 0.000 0.868 336 Q CB -0.770 28.135 28.738 0.279 0.000 0.931 336 Q HN 0.729 nan 8.270 nan 0.000 0.414 337 L N 0.189 121.502 121.223 0.149 0.000 1.994 337 L HA -0.196 4.144 4.340 0.001 0.000 0.208 337 L C 2.464 179.375 176.870 0.068 0.000 1.071 337 L CA 1.399 56.299 54.840 0.099 0.000 0.745 337 L CB -0.687 41.424 42.059 0.087 0.000 0.892 337 L HN 0.189 nan 8.230 nan 0.000 0.431 338 E N 0.580 120.824 120.200 0.073 0.000 2.147 338 E HA -0.254 4.097 4.350 0.001 0.000 0.199 338 E C 2.083 178.724 176.600 0.069 0.000 1.005 338 E CA 1.780 58.222 56.400 0.071 0.000 0.810 338 E CB -0.146 29.641 29.700 0.146 0.000 0.736 338 E HN 0.439 nan 8.360 nan 0.000 0.460 339 A N -0.430 122.440 122.820 0.083 0.000 1.929 339 A HA -0.111 4.209 4.320 0.001 0.000 0.216 339 A C 2.062 179.682 177.584 0.059 0.000 1.176 339 A CA 1.450 53.529 52.037 0.068 0.000 0.628 339 A CB -0.317 18.731 19.000 0.081 0.000 0.816 339 A HN 0.203 nan 8.150 nan 0.000 0.444 340 M N 0.302 119.941 119.600 0.065 0.000 2.117 340 M HA -0.152 4.329 4.480 0.001 0.000 0.262 340 M C 2.244 178.564 176.300 0.034 0.000 1.065 340 M CA 2.109 57.441 55.300 0.053 0.000 1.114 340 M CB -1.154 31.480 32.600 0.057 0.000 1.361 340 M HN 0.715 nan 8.290 nan 0.000 0.408 341 R N 0.233 120.748 120.500 0.025 0.000 2.236 341 R HA -0.036 4.305 4.340 0.001 0.000 0.208 341 R C 0.732 177.041 176.300 0.014 0.000 1.036 341 R CA 0.865 56.972 56.100 0.011 0.000 1.001 341 R CB -0.322 29.976 30.300 -0.004 0.000 0.896 341 R HN 0.204 nan 8.270 nan 0.000 0.464 342 K N 0.755 121.168 120.400 0.022 0.000 2.827 342 K HA 0.198 4.518 4.320 0.001 0.000 0.222 342 K C 0.482 177.096 176.600 0.022 0.000 1.114 342 K CA -0.020 56.279 56.287 0.020 0.000 1.206 342 K CB 0.523 33.035 32.500 0.020 0.000 1.035 342 K HN 0.188 nan 8.250 nan 0.000 0.464 343 M N -0.154 119.462 119.600 0.027 0.000 2.327 343 M HA 0.207 4.688 4.480 0.001 0.000 0.365 343 M C -0.418 175.904 176.300 0.036 0.000 0.992 343 M CA -0.065 55.256 55.300 0.036 0.000 0.985 343 M CB 1.414 34.040 32.600 0.044 0.000 1.673 343 M HN 0.189 nan 8.290 nan 0.000 0.586 344 G N 2.118 110.935 108.800 0.027 0.000 2.605 344 G HA2 0.613 4.574 3.960 0.001 0.000 0.304 344 G HA3 0.613 4.574 3.960 0.001 0.000 0.304 344 G C -2.446 172.467 174.900 0.021 0.000 1.333 344 G CA -0.611 44.504 45.100 0.024 0.000 0.973 344 G HN 0.252 nan 8.290 nan 0.000 0.507 366 S N 2.333 118.035 115.700 0.003 0.000 2.519 366 S HA 0.826 5.297 4.470 0.001 0.000 0.309 366 S C 1.040 175.627 174.600 -0.022 0.000 1.100 366 S CA -0.224 57.975 58.200 -0.000 0.000 1.059 366 S CB 2.345 65.543 63.200 -0.004 0.000 1.008 366 S HN 0.435 nan 8.310 nan 0.000 0.478 367 I N 1.573 122.118 120.570 -0.042 0.000 2.206 367 I HA 0.621 4.792 4.170 0.001 0.000 0.239 367 I C 1.411 177.443 176.117 -0.140 0.000 1.078 367 I CA 0.831 62.060 61.300 -0.118 0.000 1.367 367 I CB -1.694 36.178 38.000 -0.213 0.000 1.078 367 I HN 1.749 nan 8.210 nan 0.000 0.413 368 G N -0.376 108.353 108.800 -0.120 0.000 2.841 368 G HA2 0.083 4.044 3.960 0.001 0.000 0.684 368 G HA3 0.083 4.044 3.960 0.001 0.000 0.684 368 G C 0.030 174.857 174.900 -0.123 0.000 1.273 368 G CA 0.377 45.414 45.100 -0.106 0.000 0.811 368 G HN 0.778 nan 8.290 nan 0.000 0.631 369 E N 0.399 120.549 120.200 -0.083 0.000 2.065 369 E HA -0.170 4.181 4.350 0.001 0.000 0.201 369 E C 2.215 178.761 176.600 -0.091 0.000 1.016 369 E CA 2.381 58.737 56.400 -0.074 0.000 0.818 369 E CB 0.088 29.759 29.700 -0.047 0.000 0.749 369 E HN 0.543 nan 8.360 nan 0.000 0.453 370 E N -0.079 120.067 120.200 -0.089 0.000 2.072 370 E HA -0.171 4.180 4.350 0.001 0.000 0.191 370 E C 2.241 178.762 176.600 -0.131 0.000 0.985 370 E CA 1.033 57.382 56.400 -0.086 0.000 0.801 370 E CB -0.352 29.309 29.700 -0.065 0.000 0.750 370 E HN 0.277 nan 8.360 nan 0.000 0.452 371 R N 0.675 121.053 120.500 -0.204 0.000 2.096 371 R HA -0.063 4.277 4.340 0.001 0.000 0.235 371 R C 2.524 178.489 176.300 -0.557 0.000 1.127 371 R CA 0.900 56.776 56.100 -0.373 0.000 0.968 371 R CB -0.313 29.718 30.300 -0.448 0.000 0.861 371 R HN 0.166 nan 8.270 nan 0.000 0.440 372 L N 0.816 121.803 121.223 -0.393 0.000 2.056 372 L HA -0.125 4.216 4.340 0.001 0.000 0.207 372 L C 2.385 179.192 176.870 -0.106 0.000 1.078 372 L CA 1.513 56.198 54.840 -0.260 0.000 0.749 372 L CB -0.230 41.737 42.059 -0.153 0.000 0.901 372 L HN 0.160 nan 8.230 nan 0.000 0.433 373 K N 0.023 120.366 120.400 -0.095 0.000 2.147 373 K HA -0.272 4.049 4.320 0.001 0.000 0.205 373 K C 2.210 178.802 176.600 -0.013 0.000 1.049 373 K CA 1.688 57.946 56.287 -0.048 0.000 0.936 373 K CB 0.021 32.495 32.500 -0.042 0.000 0.722 373 K HN 0.236 nan 8.250 nan 0.000 0.446 374 K N -0.383 120.013 120.400 -0.006 0.000 2.062 374 K HA -0.110 4.211 4.320 0.001 0.000 0.205 374 K C 1.841 178.559 176.600 0.196 0.000 1.051 374 K CA 1.005 57.334 56.287 0.070 0.000 0.941 374 K CB -0.078 32.459 32.500 0.063 0.000 0.719 374 K HN -0.028 nan 8.250 nan 0.000 0.440 375 F N 2.209 122.119 119.950 -0.066 0.000 2.126 375 F HA -0.151 4.376 4.527 0.001 0.000 0.299 375 F C 2.360 178.077 175.800 -0.138 0.000 1.096 375 F CA 1.310 59.260 58.000 -0.084 0.000 1.255 375 F CB -0.749 38.199 39.000 -0.087 0.000 0.997 375 F HN 0.109 nan 8.300 nan 0.000 0.479 376 K N 0.466 120.866 120.400 0.000 0.000 2.002 376 K HA -0.148 4.173 4.320 0.001 0.000 0.209 376 K C 2.060 178.646 176.600 -0.022 0.000 1.048 376 K CA 1.709 57.891 56.287 -0.175 0.000 0.930 376 K CB -0.390 31.990 32.500 -0.200 0.000 0.714 376 K HN 0.064 nan 8.250 nan 0.000 0.438 377 V N 1.910 121.834 119.914 0.015 0.000 2.380 377 V HA -0.298 3.823 4.120 0.001 0.000 0.251 377 V C 2.315 178.426 176.094 0.028 0.000 1.063 377 V CA 1.919 64.237 62.300 0.030 0.000 1.055 377 V CB -0.409 31.431 31.823 0.029 0.000 0.657 377 V HN 0.357 nan 8.190 nan 0.000 0.455 378 I N -1.074 119.511 120.570 0.024 0.000 2.233 378 I HA -0.259 3.912 4.170 0.001 0.000 0.243 378 I C 2.478 178.589 176.117 -0.010 0.000 1.093 378 I CA 1.732 63.030 61.300 -0.004 0.000 1.380 378 I CB -0.283 37.697 38.000 -0.032 0.000 1.067 378 I HN 0.270 nan 8.210 nan 0.000 0.413 379 M N 0.191 119.794 119.600 0.005 0.000 2.279 379 M HA -0.195 4.286 4.480 0.001 0.000 0.264 379 M C 1.167 177.521 176.300 0.090 0.000 1.062 379 M CA 1.431 56.763 55.300 0.054 0.000 1.099 379 M CB -0.440 32.255 32.600 0.158 0.000 1.394 379 M HN 0.132 nan 8.290 nan 0.000 0.426 380 D N -0.523 119.941 120.400 0.106 0.000 2.392 380 D HA -0.073 4.567 4.640 0.001 0.000 0.228 380 D C 1.689 178.006 176.300 0.029 0.000 1.003 380 D CA 0.744 54.793 54.000 0.081 0.000 0.917 380 D CB -0.013 40.838 40.800 0.084 0.000 0.890 380 D HN 0.180 nan 8.370 nan 0.000 0.532 381 S N -1.120 114.587 115.700 0.012 0.000 2.559 381 S HA 0.203 4.673 4.470 0.001 0.000 0.226 381 S C 0.600 175.185 174.600 -0.024 0.000 1.000 381 S CA -0.436 57.759 58.200 -0.009 0.000 0.948 381 S CB 0.110 63.302 63.200 -0.013 0.000 0.870 381 S HN 0.006 nan 8.310 nan 0.000 0.497 382 M N 2.195 121.780 119.600 -0.025 0.000 2.359 382 M HA 0.304 4.784 4.480 0.001 0.000 0.322 382 M C 0.673 176.947 176.300 -0.043 0.000 1.166 382 M CA -0.457 54.817 55.300 -0.043 0.000 1.067 382 M CB 1.406 33.971 32.600 -0.058 0.000 1.523 382 M HN 0.243 nan 8.290 nan 0.000 0.467 383 T N -2.586 111.938 114.554 -0.051 0.000 2.862 383 T HA 0.232 4.583 4.350 0.001 0.000 0.276 383 T C 0.800 175.464 174.700 -0.060 0.000 0.974 383 T CA -0.640 61.430 62.100 -0.049 0.000 0.966 383 T CB 1.283 70.125 68.868 -0.044 0.000 1.072 383 T HN 0.675 nan 8.240 nan 0.000 0.538 384 E N 0.557 120.722 120.200 -0.058 0.000 2.051 384 E HA -0.169 4.182 4.350 0.001 0.000 0.192 384 E C 2.175 178.735 176.600 -0.066 0.000 0.991 384 E CA 2.079 58.439 56.400 -0.066 0.000 0.799 384 E CB -0.374 29.292 29.700 -0.057 0.000 0.748 384 E HN 0.919 nan 8.360 nan 0.000 0.449 385 E N 0.124 120.292 120.200 -0.054 0.000 2.153 385 E HA -0.234 4.116 4.350 0.001 0.000 0.194 385 E C 1.849 178.413 176.600 -0.061 0.000 0.988 385 E CA 1.385 57.755 56.400 -0.049 0.000 0.811 385 E CB -0.278 29.399 29.700 -0.037 0.000 0.746 385 E HN 0.346 nan 8.360 nan 0.000 0.466 386 E N 1.095 121.253 120.200 -0.070 0.000 2.047 386 E HA -0.103 4.247 4.350 0.001 0.000 0.191 386 E C 2.276 178.798 176.600 -0.129 0.000 0.987 386 E CA 1.151 57.497 56.400 -0.089 0.000 0.799 386 E CB -0.139 29.511 29.700 -0.084 0.000 0.752 386 E HN 0.284 nan 8.360 nan 0.000 0.449 387 L N 0.700 121.847 121.223 -0.126 0.000 2.127 387 L HA -0.192 4.148 4.340 0.001 0.000 0.211 387 L C 2.280 179.048 176.870 -0.170 0.000 1.089 387 L CA 0.891 55.635 54.840 -0.160 0.000 0.757 387 L CB -0.289 41.692 42.059 -0.131 0.000 0.899 387 L HN 0.173 nan 8.230 nan 0.000 0.434 388 L N -1.144 120.007 121.223 -0.120 0.000 2.416 388 L HA 0.068 4.409 4.340 0.001 0.000 0.216 388 L C 0.215 177.043 176.870 -0.070 0.000 1.098 388 L CA 0.385 55.169 54.840 -0.093 0.000 0.840 388 L CB 0.034 42.055 42.059 -0.064 0.000 0.981 388 L HN 0.318 nan 8.230 nan 0.000 0.462 389 N N -0.255 118.401 118.700 -0.073 0.000 2.727 389 N HA 0.191 4.932 4.740 0.001 0.000 0.252 389 N C -2.272 173.201 175.510 -0.061 0.000 1.283 389 N CA -0.917 52.110 53.050 -0.039 0.000 0.782 389 N CB 1.603 40.081 38.487 -0.016 0.000 1.199 389 N HN -0.168 nan 8.380 nan 0.000 0.520 390 P HA -0.172 nan 4.420 nan 0.000 0.217 390 P C 1.190 178.481 177.300 -0.015 0.000 1.150 390 P CA 1.343 64.355 63.100 -0.146 0.000 0.832 390 P CB 0.359 31.829 31.700 -0.382 0.000 0.787 391 E N 0.670 120.904 120.200 0.056 0.000 2.233 391 E HA -0.263 4.088 4.350 0.001 0.000 0.210 391 E C 1.874 178.495 176.600 0.034 0.000 1.046 391 E CA 1.681 58.120 56.400 0.066 0.000 0.844 391 E CB -1.644 28.098 29.700 0.070 0.000 0.741 391 E HN 0.402 nan 8.360 nan 0.000 0.465 392 I N -0.483 120.094 120.570 0.012 0.000 3.001 392 I HA 0.029 4.200 4.170 0.001 0.000 0.268 392 I C 0.859 176.976 176.117 -0.001 0.000 1.267 392 I CA 0.301 61.603 61.300 0.004 0.000 1.472 392 I CB -0.209 37.787 38.000 -0.007 0.000 1.089 392 I HN -0.039 nan 8.210 nan 0.000 0.468 393 I N 4.620 125.185 120.570 -0.007 0.000 2.455 393 I HA -0.024 4.147 4.170 0.001 0.000 0.303 393 I C 0.386 176.511 176.117 0.013 0.000 1.180 393 I CA -0.267 61.024 61.300 -0.015 0.000 1.469 393 I CB -1.063 36.914 38.000 -0.038 0.000 1.480 393 I HN 0.488 nan 8.210 nan 0.000 0.669 394 N N 4.313 123.025 118.700 0.020 0.000 2.294 394 N HA -0.120 4.620 4.740 0.001 0.000 0.275 394 N C 0.874 176.432 175.510 0.080 0.000 1.291 394 N CA 0.098 53.182 53.050 0.057 0.000 0.933 394 N CB 0.178 38.697 38.487 0.053 0.000 1.096 394 N HN 0.317 nan 8.380 nan 0.000 0.525 395 Y N -0.727 119.571 120.300 -0.003 0.000 2.243 395 Y HA -0.017 4.534 4.550 0.001 0.000 0.293 395 Y C 2.513 178.410 175.900 -0.005 0.000 1.124 395 Y CA 1.833 59.931 58.100 -0.003 0.000 1.159 395 Y CB -0.581 37.879 38.460 -0.000 0.000 1.008 395 Y HN 0.636 nan 8.280 nan 0.000 0.527 396 S N 0.040 115.704 115.700 -0.059 0.000 2.399 396 S HA -0.184 4.287 4.470 0.001 0.000 0.231 396 S C 2.025 176.529 174.600 -0.160 0.000 1.022 396 S CA 1.073 59.197 58.200 -0.127 0.000 0.983 396 S CB -0.499 62.688 63.200 -0.022 0.000 0.803 396 S HN 0.457 nan 8.310 nan 0.000 0.480 397 R N 0.852 121.284 120.500 -0.113 0.000 2.073 397 R HA 0.094 4.435 4.340 0.001 0.000 0.234 397 R C 2.343 178.556 176.300 -0.144 0.000 1.134 397 R CA 1.749 57.788 56.100 -0.101 0.000 0.952 397 R CB -0.623 29.638 30.300 -0.064 0.000 0.850 397 R HN 0.444 nan 8.270 nan 0.000 0.433 398 I N 1.210 121.663 120.570 -0.196 0.000 2.208 398 I HA -0.300 3.870 4.170 0.001 0.000 0.245 398 I C 2.927 178.884 176.117 -0.267 0.000 1.097 398 I CA 1.924 63.093 61.300 -0.218 0.000 1.363 398 I CB -0.513 37.351 38.000 -0.227 0.000 1.051 398 I HN 0.289 nan 8.210 nan 0.000 0.413 399 K N 0.762 120.924 120.400 -0.396 0.000 2.217 399 K HA -0.124 4.197 4.320 0.001 0.000 0.202 399 K C 2.141 178.644 176.600 -0.162 0.000 1.051 399 K CA 1.059 57.166 56.287 -0.300 0.000 0.952 399 K CB -0.695 31.592 32.500 -0.355 0.000 0.736 399 K HN 0.319 nan 8.250 nan 0.000 0.453 400 R N -0.002 120.413 120.500 -0.141 0.000 2.057 400 R HA 0.043 4.383 4.340 0.001 0.000 0.229 400 R C 2.307 178.561 176.300 -0.076 0.000 1.136 400 R CA 1.438 57.484 56.100 -0.089 0.000 0.952 400 R CB -0.432 29.823 30.300 -0.075 0.000 0.848 400 R HN 0.470 nan 8.270 nan 0.000 0.430 401 I N 1.058 121.577 120.570 -0.085 0.000 2.151 401 I HA -0.314 3.857 4.170 0.001 0.000 0.243 401 I C 2.660 178.742 176.117 -0.058 0.000 1.080 401 I CA 1.580 62.839 61.300 -0.069 0.000 1.339 401 I CB -0.534 37.419 38.000 -0.078 0.000 1.039 401 I HN 0.284 nan 8.210 nan 0.000 0.409 402 A N 0.877 123.655 122.820 -0.070 0.000 1.883 402 A HA -0.272 4.049 4.320 0.001 0.000 0.217 402 A C 2.433 179.996 177.584 -0.036 0.000 1.186 402 A CA 2.139 54.146 52.037 -0.049 0.000 0.624 402 A CB -0.723 18.242 19.000 -0.058 0.000 0.822 402 A HN 0.421 nan 8.150 nan 0.000 0.444 403 R N -0.560 119.913 120.500 -0.045 0.000 2.073 403 R HA -0.084 4.257 4.340 0.001 0.000 0.234 403 R C 2.190 178.475 176.300 -0.024 0.000 1.134 403 R CA 1.813 57.894 56.100 -0.032 0.000 0.952 403 R CB -0.824 29.454 30.300 -0.037 0.000 0.850 403 R HN 0.403 nan 8.270 nan 0.000 0.433 404 G N -0.699 108.084 108.800 -0.028 0.000 2.443 404 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 404 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 404 G C 1.300 176.192 174.900 -0.013 0.000 1.131 404 G CA 0.797 45.885 45.100 -0.021 0.000 0.775 404 G HN 0.533 nan 8.290 nan 0.000 0.547 405 S N -0.961 114.732 115.700 -0.013 0.000 2.535 405 S HA 0.382 4.853 4.470 0.001 0.000 0.214 405 S C 1.686 176.287 174.600 0.001 0.000 0.980 405 S CA 0.823 59.021 58.200 -0.003 0.000 0.907 405 S CB 0.206 63.404 63.200 -0.003 0.000 0.790 405 S HN 1.401 nan 8.310 nan 0.000 0.510 406 G N 1.801 110.599 108.800 -0.003 0.000 2.221 406 G HA2 -0.250 3.711 3.960 0.001 0.000 0.265 406 G HA3 -0.250 3.711 3.960 0.001 0.000 0.265 406 G C 0.184 175.087 174.900 0.006 0.000 1.041 406 G CA 0.695 45.795 45.100 0.001 0.000 0.807 406 G HN 1.131 nan 8.290 nan 0.000 0.502 407 T N -3.183 111.375 114.554 0.005 0.000 2.718 407 T HA 0.837 5.188 4.350 0.001 0.000 0.267 407 T C 0.535 175.241 174.700 0.009 0.000 0.957 407 T CA 0.486 62.594 62.100 0.013 0.000 1.025 407 T CB 1.693 70.575 68.868 0.024 0.000 1.355 407 T HN 1.527 nan 8.240 nan 0.000 0.572 408 S N -0.570 115.140 115.700 0.017 0.000 2.690 408 S HA 0.412 4.883 4.470 0.001 0.000 0.291 408 S C 1.455 176.063 174.600 0.013 0.000 1.138 408 S CA 0.082 58.292 58.200 0.017 0.000 1.013 408 S CB 0.868 64.085 63.200 0.029 0.000 1.053 408 S HN 1.167 nan 8.310 nan 0.000 0.539 409 T N -1.971 112.593 114.554 0.017 0.000 2.962 409 T HA 0.022 4.373 4.350 0.001 0.000 0.270 409 T C 1.929 176.661 174.700 0.053 0.000 1.088 409 T CA 1.297 63.409 62.100 0.020 0.000 1.127 409 T CB -0.987 67.912 68.868 0.051 0.000 0.883 409 T HN 0.882 nan 8.240 nan 0.000 0.493 410 K N 2.259 122.693 120.400 0.056 0.000 1.984 410 K HA -0.104 4.217 4.320 0.001 0.000 0.209 410 K C 2.042 178.677 176.600 0.059 0.000 1.046 410 K CA 1.691 58.014 56.287 0.060 0.000 0.934 410 K CB -1.476 31.056 32.500 0.054 0.000 0.717 410 K HN 0.527 nan 8.250 nan 0.000 0.438 411 D N 0.578 121.014 120.400 0.060 0.000 2.133 411 D HA -0.152 4.489 4.640 0.001 0.000 0.192 411 D C 1.994 178.318 176.300 0.039 0.000 1.001 411 D CA 1.877 55.926 54.000 0.081 0.000 0.844 411 D CB -0.324 40.526 40.800 0.082 0.000 0.944 411 D HN 0.195 nan 8.370 nan 0.000 0.447 412 V N 1.184 121.100 119.914 0.004 0.000 2.343 412 V HA -0.249 3.872 4.120 0.001 0.000 0.247 412 V C 2.293 178.363 176.094 -0.041 0.000 1.051 412 V CA 1.735 64.009 62.300 -0.043 0.000 1.036 412 V CB -0.374 31.421 31.823 -0.047 0.000 0.654 412 V HN 0.196 nan 8.190 nan 0.000 0.451 413 K N 0.137 120.543 120.400 0.010 0.000 2.211 413 K HA -0.083 4.238 4.320 0.001 0.000 0.203 413 K C 2.361 178.976 176.600 0.025 0.000 1.050 413 K CA 1.302 57.607 56.287 0.031 0.000 0.945 413 K CB -0.318 32.222 32.500 0.066 0.000 0.732 413 K HN 0.669 nan 8.250 nan 0.000 0.451 414 E N 2.095 122.316 120.200 0.035 0.000 2.007 414 E HA -0.163 4.187 4.350 0.001 0.000 0.194 414 E C 1.820 178.421 176.600 0.002 0.000 0.999 414 E CA 1.335 57.782 56.400 0.078 0.000 0.811 414 E CB -1.022 28.778 29.700 0.167 0.000 0.762 414 E HN 0.324 nan 8.360 nan 0.000 0.450 415 L N -0.209 120.868 121.223 -0.243 0.000 2.034 415 L HA -0.247 4.094 4.340 0.001 0.000 0.217 415 L C 2.896 179.594 176.870 -0.287 0.000 1.077 415 L CA 1.983 56.371 54.840 -0.753 0.000 0.769 415 L CB -0.265 41.255 42.059 -0.898 0.000 0.890 415 L HN 0.457 nan 8.230 nan 0.000 0.435 416 L N -0.604 120.544 121.223 -0.125 0.000 2.083 416 L HA -0.258 4.082 4.340 0.001 0.000 0.209 416 L C 2.280 179.215 176.870 0.108 0.000 1.083 416 L CA 1.328 56.182 54.840 0.024 0.000 0.752 416 L CB -0.792 41.283 42.059 0.027 0.000 0.899 416 L HN 0.346 nan 8.230 nan 0.000 0.433 417 D N -0.425 120.011 120.400 0.060 0.000 2.097 417 D HA -0.225 4.416 4.640 0.001 0.000 0.195 417 D C 2.135 178.481 176.300 0.076 0.000 0.989 417 D CA 1.098 55.138 54.000 0.067 0.000 0.827 417 D CB -0.130 40.706 40.800 0.060 0.000 0.966 417 D HN 0.177 nan 8.370 nan 0.000 0.456 418 Q N -0.082 119.778 119.800 0.099 0.000 2.096 418 Q HA -0.226 4.115 4.340 0.001 0.000 0.208 418 Q C 2.103 178.190 176.000 0.146 0.000 0.993 418 Q CA 1.540 57.427 55.803 0.141 0.000 0.862 418 Q CB -0.741 28.147 28.738 0.250 0.000 0.915 418 Q HN 0.546 nan 8.270 nan 0.000 0.416 419 Y N -0.358 119.972 120.300 0.051 0.000 2.089 419 Y HA -0.271 4.280 4.550 0.001 0.000 0.282 419 Y C 2.430 178.410 175.900 0.134 0.000 1.139 419 Y CA 3.289 61.467 58.100 0.129 0.000 1.123 419 Y CB -0.722 37.778 38.460 0.067 0.000 0.980 419 Y HN 0.173 nan 8.280 nan 0.000 0.493 420 R N 1.015 121.436 120.500 -0.131 0.000 2.117 420 R HA -0.242 4.098 4.340 0.001 0.000 0.243 420 R C 2.213 178.396 176.300 -0.194 0.000 1.143 420 R CA 2.150 58.118 56.100 -0.221 0.000 0.968 420 R CB -1.651 28.635 30.300 -0.023 0.000 0.863 420 R HN 0.783 nan 8.270 nan 0.000 0.444 421 Q N -0.400 119.332 119.800 -0.113 0.000 1.993 421 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 421 Q C 2.391 178.266 176.000 -0.207 0.000 0.984 421 Q CA 2.062 57.795 55.803 -0.117 0.000 0.837 421 Q CB -0.150 28.555 28.738 -0.055 0.000 0.902 421 Q HN 0.669 nan 8.270 nan 0.000 0.423 422 M N 0.301 119.773 119.600 -0.213 0.000 2.149 422 M HA -0.191 4.290 4.480 0.001 0.000 0.261 422 M C 2.330 178.286 176.300 -0.573 0.000 1.064 422 M CA 1.502 56.580 55.300 -0.371 0.000 1.102 422 M CB -0.233 32.261 32.600 -0.176 0.000 1.369 422 M HN 0.162 nan 8.290 nan 0.000 0.408 423 K N 1.168 121.255 120.400 -0.523 0.000 2.057 423 K HA -0.179 4.141 4.320 0.001 0.000 0.206 423 K C 2.350 178.793 176.600 -0.262 0.000 1.050 423 K CA 1.898 57.905 56.287 -0.466 0.000 0.935 423 K CB -0.041 32.187 32.500 -0.453 0.000 0.715 423 K HN 0.248 nan 8.250 nan 0.000 0.439 424 K N 1.456 121.716 120.400 -0.234 0.000 2.026 424 K HA -0.126 4.195 4.320 0.001 0.000 0.208 424 K C 2.088 178.585 176.600 -0.172 0.000 1.048 424 K CA 1.561 57.755 56.287 -0.155 0.000 0.929 424 K CB -1.164 31.259 32.500 -0.129 0.000 0.713 424 K HN 0.234 nan 8.250 nan 0.000 0.439 425 L N -1.009 120.050 121.223 -0.273 0.000 1.965 425 L HA -0.242 4.099 4.340 0.001 0.000 0.226 425 L C 2.730 179.425 176.870 -0.292 0.000 1.083 425 L CA 2.434 57.064 54.840 -0.350 0.000 0.790 425 L CB -0.469 41.238 42.059 -0.588 0.000 0.898 425 L HN 0.473 nan 8.230 nan 0.000 0.439 426 F N -0.032 119.800 119.950 -0.197 0.000 2.095 426 F HA -0.270 4.257 4.527 0.001 0.000 0.298 426 F C 2.880 178.649 175.800 -0.051 0.000 1.104 426 F CA 1.921 59.852 58.000 -0.115 0.000 1.232 426 F CB -1.369 37.535 39.000 -0.160 0.000 0.987 426 F HN 0.050 nan 8.300 nan 0.000 0.475 427 K N -0.044 120.421 120.400 0.109 0.000 2.218 427 K HA -0.110 4.210 4.320 0.001 0.000 0.205 427 K C 1.339 177.967 176.600 0.045 0.000 1.046 427 K CA 1.581 57.914 56.287 0.076 0.000 0.933 427 K CB -1.507 31.014 32.500 0.035 0.000 0.728 427 K HN 0.408 nan 8.250 nan 0.000 0.454 428 S N -0.060 115.647 115.700 0.011 0.000 2.497 428 S HA 0.625 5.096 4.470 0.001 0.000 0.193 428 S C -0.161 174.437 174.600 -0.004 0.000 1.360 428 S CA -0.816 57.382 58.200 -0.003 0.000 1.204 428 S CB -0.410 62.773 63.200 -0.030 0.000 1.171 428 S HN 0.345 nan 8.310 nan 0.000 0.502 429 M N 2.875 122.493 119.600 0.030 0.000 2.464 429 M HA 0.366 4.846 4.480 0.001 0.000 0.308 429 M C 0.698 177.019 176.300 0.035 0.000 1.127 429 M CA -0.701 54.618 55.300 0.033 0.000 0.913 429 M CB 1.918 34.562 32.600 0.074 0.000 1.689 429 M HN 0.455 nan 8.290 nan 0.000 0.445 430 N N 1.878 120.592 118.700 0.023 0.000 2.251 430 N HA -0.300 4.441 4.740 0.001 0.000 0.196 430 N C 0.842 176.367 175.510 0.025 0.000 0.993 430 N CA 2.218 55.280 53.050 0.020 0.000 0.896 430 N CB -0.867 37.630 38.487 0.016 0.000 0.994 430 N HN 0.866 nan 8.380 nan 0.000 0.452 431 K N -1.647 118.774 120.400 0.035 0.000 3.274 431 K HA -0.174 4.147 4.320 0.001 0.000 0.300 431 K C 0.712 177.326 176.600 0.024 0.000 1.230 431 K CA 2.326 58.632 56.287 0.032 0.000 0.884 431 K CB -2.837 29.678 32.500 0.026 0.000 1.242 431 K HN 1.179 nan 8.250 nan 0.000 0.467 432 R N -1.538 118.976 120.500 0.024 0.000 2.734 432 R HA 0.748 5.089 4.340 0.001 0.000 0.268 432 R C 0.221 176.534 176.300 0.022 0.000 1.785 432 R CA 1.510 57.622 56.100 0.019 0.000 1.461 432 R CB -0.393 29.916 30.300 0.014 0.000 1.308 432 R HN 2.259 nan 8.270 nan 0.000 0.586 433 Q N -0.853 118.963 119.800 0.026 0.000 2.721 433 Q HA 1.000 5.341 4.340 0.001 0.000 0.359 433 Q C -1.245 174.774 176.000 0.031 0.000 0.707 433 Q CA 0.274 56.095 55.803 0.030 0.000 0.900 433 Q CB 0.304 29.066 28.738 0.039 0.000 1.200 433 Q HN 2.212 nan 8.270 nan 0.000 0.504 434 L N 0.166 121.411 121.223 0.038 0.000 2.830 434 L HA 0.805 5.146 4.340 0.001 0.000 0.259 434 L C -0.292 176.608 176.870 0.050 0.000 0.943 434 L CA -0.108 54.755 54.840 0.037 0.000 0.997 434 L CB 0.922 42.998 42.059 0.028 0.000 1.427 434 L HN 1.078 nan 8.230 nan 0.000 0.456 435 S N 0.000 115.736 115.700 0.059 0.000 2.498 435 S HA 0.000 4.471 4.470 0.001 0.000 0.327 435 S CA 0.000 58.247 58.200 0.078 0.000 1.107 435 S CB 0.000 63.273 63.200 0.122 0.000 0.593 435 S HN 0.000 nan 8.310 nan 0.000 0.517