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 2eaw_1_A DATA FIRST_RESID 35 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFEDR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLEA DATA SEQUENCE GGDNLGQQYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRLG 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.591 176.600 -0.014 0.000 1.382 35 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 35 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 36 L N 1.571 122.807 121.223 0.022 0.000 2.470 36 L HA 0.431 4.778 4.340 0.012 0.000 0.243 36 L C 1.000 177.881 176.870 0.018 0.000 1.227 36 L CA -0.123 54.731 54.840 0.024 0.000 0.824 36 L CB 0.699 42.794 42.059 0.061 0.000 1.175 36 L HN 0.594 nan 8.230 nan 0.000 0.503 37 S N -1.044 114.675 115.700 0.031 0.000 2.652 37 S HA 0.236 4.713 4.470 0.012 0.000 0.267 37 S C 0.834 175.531 174.600 0.163 0.000 1.201 37 S CA -0.609 57.621 58.200 0.050 0.000 0.996 37 S CB 0.236 63.479 63.200 0.071 0.000 1.054 37 S HN 0.331 nan 8.310 nan 0.000 0.561 38 F N 1.317 121.426 119.950 0.265 0.000 2.134 38 F HA 0.132 4.666 4.527 0.011 0.000 0.299 38 F C 2.750 178.625 175.800 0.125 0.000 1.097 38 F CA 0.876 58.947 58.000 0.118 0.000 1.264 38 F CB -1.646 37.373 39.000 0.032 0.000 1.001 38 F HN 0.742 nan 8.300 nan 0.000 0.479 39 G N -0.429 108.568 108.800 0.328 0.000 2.418 39 G HA2 -0.158 3.810 3.960 0.012 0.000 0.217 39 G HA3 -0.158 3.810 3.960 0.012 0.000 0.217 39 G C 1.930 176.925 174.900 0.158 0.000 1.158 39 G CA 0.995 46.227 45.100 0.220 0.000 0.771 39 G HN 0.461 nan 8.290 nan 0.000 0.545 40 A N 0.765 123.671 122.820 0.143 0.000 1.902 40 A HA -0.017 4.310 4.320 0.012 0.000 0.217 40 A C 2.443 180.090 177.584 0.106 0.000 1.181 40 A CA 1.694 53.793 52.037 0.103 0.000 0.623 40 A CB -0.387 18.661 19.000 0.081 0.000 0.818 40 A HN 0.360 nan 8.150 nan 0.000 0.443 41 R N -0.564 120.022 120.500 0.144 0.000 2.096 41 R HA -0.041 4.306 4.340 0.012 0.000 0.235 41 R C 2.368 178.734 176.300 0.109 0.000 1.127 41 R CA 1.062 57.244 56.100 0.136 0.000 0.968 41 R CB -0.473 29.944 30.300 0.195 0.000 0.861 41 R HN 0.499 nan 8.270 nan 0.000 0.440 42 A N 0.916 123.808 122.820 0.119 0.000 2.084 42 A HA -0.189 4.138 4.320 0.012 0.000 0.221 42 A C 1.519 179.144 177.584 0.068 0.000 1.161 42 A CA 1.435 53.525 52.037 0.087 0.000 0.653 42 A CB -0.153 18.903 19.000 0.094 0.000 0.802 42 A HN 0.327 nan 8.150 nan 0.000 0.457 43 E N -1.009 119.232 120.200 0.068 0.000 2.526 43 E HA 0.250 4.608 4.350 0.012 0.000 0.208 43 E C -0.313 176.311 176.600 0.040 0.000 0.997 43 E CA -0.437 55.995 56.400 0.053 0.000 0.961 43 E CB 0.195 29.929 29.700 0.056 0.000 1.030 43 E HN 0.510 nan 8.360 nan 0.000 0.483 44 L N 1.622 122.870 121.223 0.042 0.000 2.499 44 L HA -0.021 4.326 4.340 0.012 0.000 0.281 44 L C -1.376 175.499 176.870 0.009 0.000 1.234 44 L CA -0.754 54.101 54.840 0.025 0.000 0.839 44 L CB 0.204 42.278 42.059 0.025 0.000 1.104 44 L HN -0.099 nan 8.230 nan 0.000 0.500 45 P HA -0.072 nan 4.420 nan 0.000 0.217 45 P C -0.033 177.250 177.300 -0.028 0.000 1.151 45 P CA 1.260 64.353 63.100 -0.013 0.000 0.828 45 P CB 0.237 31.927 31.700 -0.016 0.000 0.788 46 R N -0.018 120.454 120.500 -0.046 0.000 3.752 46 R HA 0.348 4.695 4.340 0.012 0.000 0.291 46 R C -0.548 175.711 176.300 -0.069 0.000 1.433 46 R CA -0.480 55.576 56.100 -0.073 0.000 1.518 46 R CB -0.225 30.007 30.300 -0.113 0.000 1.413 46 R HN 0.147 nan 8.270 nan 0.000 0.676 47 I N 1.776 122.331 120.570 -0.025 0.000 2.428 47 I HA 0.104 4.282 4.170 0.012 0.000 0.279 47 I C 0.031 176.188 176.117 0.066 0.000 1.040 47 I CA -1.165 60.145 61.300 0.016 0.000 1.171 47 I CB 0.201 38.219 38.000 0.029 0.000 1.312 47 I HN 0.310 nan 8.210 nan 0.000 0.470 48 H N 9.622 128.674 119.070 -0.029 0.000 3.214 48 H HA 0.000 4.563 4.556 0.011 0.000 0.291 48 H C -1.550 173.764 175.328 -0.023 0.000 0.926 48 H CA -0.970 55.060 56.048 -0.030 0.000 1.409 48 H CB 0.835 30.578 29.762 -0.032 0.000 1.406 48 H HN 0.426 nan 8.280 nan 0.000 0.561 49 P HA -0.218 nan 4.420 nan 0.000 0.219 49 P C 1.539 178.931 177.300 0.152 0.000 1.145 49 P CA 1.025 64.252 63.100 0.211 0.000 0.813 49 P CB 0.262 32.086 31.700 0.205 0.000 0.771 50 V N 0.112 120.077 119.914 0.085 0.000 2.407 50 V HA -0.129 3.999 4.120 0.012 0.000 0.245 50 V C 2.737 178.769 176.094 -0.104 0.000 1.041 50 V CA 1.826 64.055 62.300 -0.120 0.000 1.040 50 V CB -1.623 29.969 31.823 -0.385 0.000 0.671 50 V HN 0.104 nan 8.190 nan 0.000 0.455 51 A N 1.322 124.085 122.820 -0.095 0.000 1.865 51 A HA -0.260 4.067 4.320 0.012 0.000 0.217 51 A C 2.582 180.159 177.584 -0.013 0.000 1.191 51 A CA 2.801 54.805 52.037 -0.055 0.000 0.623 51 A CB -0.985 18.012 19.000 -0.004 0.000 0.826 51 A HN 0.677 nan 8.150 nan 0.000 0.444 52 S N 0.012 115.729 115.700 0.028 0.000 2.356 52 S HA -0.240 4.238 4.470 0.012 0.000 0.223 52 S C 1.977 176.594 174.600 0.029 0.000 1.032 52 S CA 1.644 59.868 58.200 0.040 0.000 1.005 52 S CB -0.473 62.759 63.200 0.054 0.000 0.867 52 S HN 0.634 nan 8.310 nan 0.000 0.449 53 K N 0.794 121.209 120.400 0.025 0.000 2.044 53 K HA -0.145 4.182 4.320 0.012 0.000 0.210 53 K C 2.233 178.834 176.600 0.002 0.000 1.049 53 K CA 1.602 57.900 56.287 0.019 0.000 0.927 53 K CB -0.446 32.066 32.500 0.020 0.000 0.713 53 K HN 0.365 nan 8.250 nan 0.000 0.443 54 L N 1.499 122.707 121.223 -0.024 0.000 1.989 54 L HA -0.164 4.184 4.340 0.012 0.000 0.211 54 L C 2.076 178.910 176.870 -0.059 0.000 1.071 54 L CA 1.622 56.432 54.840 -0.049 0.000 0.749 54 L CB -0.499 41.505 42.059 -0.092 0.000 0.890 54 L HN 0.263 nan 8.230 nan 0.000 0.431 55 L N -0.827 120.365 121.223 -0.052 0.000 2.042 55 L HA -0.232 4.115 4.340 0.012 0.000 0.210 55 L C 2.743 179.649 176.870 0.060 0.000 1.076 55 L CA 1.420 56.244 54.840 -0.027 0.000 0.749 55 L CB -0.451 41.630 42.059 0.037 0.000 0.893 55 L HN 0.219 nan 8.230 nan 0.000 0.432 56 R N -0.101 120.435 120.500 0.060 0.000 2.159 56 R HA -0.189 4.158 4.340 0.012 0.000 0.237 56 R C 1.978 178.320 176.300 0.070 0.000 1.131 56 R CA 1.482 57.628 56.100 0.076 0.000 0.982 56 R CB -0.209 30.125 30.300 0.057 0.000 0.868 56 R HN 0.401 nan 8.270 nan 0.000 0.453 57 L N -3.991 117.258 121.223 0.043 0.000 2.470 57 L HA 0.292 4.639 4.340 0.012 0.000 0.219 57 L C 1.815 178.700 176.870 0.024 0.000 1.071 57 L CA 0.791 55.651 54.840 0.032 0.000 0.850 57 L CB -0.324 41.751 42.059 0.026 0.000 1.040 57 L HN -0.081 nan 8.230 nan 0.000 0.475 58 M N 0.062 119.671 119.600 0.015 0.000 2.067 58 M HA -0.179 4.308 4.480 0.012 0.000 0.260 58 M C 2.470 178.892 176.300 0.204 0.000 1.069 58 M CA 2.118 57.441 55.300 0.039 0.000 1.117 58 M CB -0.374 32.133 32.600 -0.155 0.000 1.334 58 M HN 0.386 nan 8.290 nan 0.000 0.407 59 Q N 0.729 120.735 119.800 0.344 0.000 2.061 59 Q HA -0.206 4.142 4.340 0.012 0.000 0.204 59 Q C 1.892 178.019 176.000 0.211 0.000 0.984 59 Q CA 1.904 57.983 55.803 0.460 0.000 0.846 59 Q CB -0.210 28.756 28.738 0.380 0.000 0.902 59 Q HN 0.353 nan 8.270 nan 0.000 0.421 60 K N -0.236 120.231 120.400 0.111 0.000 2.057 60 K HA -0.138 4.189 4.320 0.012 0.000 0.207 60 K C 1.325 177.905 176.600 -0.034 0.000 1.049 60 K CA 1.456 57.770 56.287 0.046 0.000 0.931 60 K CB 0.051 32.576 32.500 0.042 0.000 0.714 60 K HN 0.083 nan 8.250 nan 0.000 0.440 61 K N 0.496 120.844 120.400 -0.086 0.000 2.374 61 K HA 0.051 4.378 4.320 0.012 0.000 0.196 61 K C -0.608 175.770 176.600 -0.369 0.000 1.023 61 K CA 0.145 56.342 56.287 -0.151 0.000 1.103 61 K CB 0.556 33.009 32.500 -0.078 0.000 0.848 61 K HN 0.168 nan 8.250 nan 0.000 0.528 62 E N 1.054 120.847 120.200 -0.679 0.000 2.252 62 E HA -0.200 4.157 4.350 0.012 0.000 0.218 62 E C -0.634 175.227 176.600 -1.231 0.000 1.253 62 E CA 0.627 55.970 56.400 -1.760 0.000 0.705 62 E CB -1.681 27.206 29.700 -1.355 0.000 1.172 62 E HN 0.168 nan 8.360 nan 0.000 0.369 63 T N 0.901 115.108 114.554 -0.578 0.000 3.011 63 T HA 0.337 4.694 4.350 0.012 0.000 0.303 63 T C -0.311 174.481 174.700 0.153 0.000 0.997 63 T CA -0.759 61.291 62.100 -0.084 0.000 1.007 63 T CB 0.655 69.477 68.868 -0.077 0.000 1.017 63 T HN 0.244 nan 8.240 nan 0.000 0.443 64 N N 4.821 123.707 118.700 0.309 0.000 2.458 64 N HA 0.198 4.945 4.740 0.012 0.000 0.274 64 N C -0.508 175.065 175.510 0.104 0.000 1.242 64 N CA -0.510 52.633 53.050 0.155 0.000 0.904 64 N CB 0.285 38.901 38.487 0.215 0.000 1.206 64 N HN 0.390 nan 8.380 nan 0.000 0.510 65 L N 0.695 121.967 121.223 0.082 0.000 2.265 65 L HA 0.421 4.768 4.340 0.012 0.000 0.289 65 L C -0.713 176.160 176.870 0.005 0.000 1.033 65 L CA -1.052 53.823 54.840 0.059 0.000 0.814 65 L CB 0.984 43.087 42.059 0.073 0.000 1.203 65 L HN 0.265 nan 8.230 nan 0.000 0.423 66 C N 6.817 126.117 119.300 0.000 0.000 2.303 66 C HA 0.526 4.993 4.460 0.012 0.000 0.341 66 C C 0.062 175.023 174.990 -0.049 0.000 1.244 66 C CA -1.013 57.998 59.018 -0.011 0.000 1.765 66 C CB -0.489 27.273 27.740 0.037 0.000 2.379 66 C HN 0.847 nan 8.230 nan 0.000 0.530 67 L N 6.371 127.535 121.223 -0.098 0.000 2.313 67 L HA 0.362 4.710 4.340 0.012 0.000 0.282 67 L C 0.563 177.367 176.870 -0.110 0.000 1.092 67 L CA 0.820 55.582 54.840 -0.130 0.000 0.831 67 L CB 1.232 43.184 42.059 -0.178 0.000 1.159 67 L HN 0.754 nan 8.230 nan 0.000 0.442 68 S N 4.837 120.478 115.700 -0.099 0.000 2.681 68 S HA 0.502 4.980 4.470 0.012 0.000 0.313 68 S C 0.576 175.129 174.600 -0.079 0.000 1.137 68 S CA -0.343 57.808 58.200 -0.082 0.000 1.045 68 S CB -0.213 62.957 63.200 -0.050 0.000 1.208 68 S HN 0.881 nan 8.310 nan 0.000 0.523 69 A N 4.556 127.321 122.820 -0.091 0.000 3.077 69 A HA 0.234 4.561 4.320 0.012 0.000 0.255 69 A C -0.125 177.435 177.584 -0.040 0.000 1.728 69 A CA -0.510 51.482 52.037 -0.075 0.000 1.383 69 A CB -0.373 18.574 19.000 -0.090 0.000 1.097 69 A HN 0.734 nan 8.150 nan 0.000 0.634 70 D N 1.642 122.034 120.400 -0.014 0.000 2.402 70 D HA 0.360 5.008 4.640 0.012 0.000 0.235 70 D C 0.046 176.341 176.300 -0.007 0.000 1.226 70 D CA 0.521 54.533 54.000 0.020 0.000 0.918 70 D CB 0.761 41.582 40.800 0.036 0.000 1.043 70 D HN 0.369 nan 8.370 nan 0.000 0.506 71 V N -0.860 119.048 119.914 -0.010 0.000 3.087 71 V HA 0.501 4.629 4.120 0.012 0.000 0.306 71 V C 0.766 176.856 176.094 -0.008 0.000 1.187 71 V CA -0.941 61.351 62.300 -0.013 0.000 0.999 71 V CB 1.806 33.618 31.823 -0.018 0.000 1.049 71 V HN 0.252 nan 8.190 nan 0.000 0.431 72 S N 1.743 117.441 115.700 -0.004 0.000 2.535 72 S HA 0.430 4.907 4.470 0.012 0.000 0.214 72 S C 0.258 174.868 174.600 0.017 0.000 0.980 72 S CA -0.008 58.196 58.200 0.007 0.000 0.907 72 S CB -0.339 62.865 63.200 0.006 0.000 0.790 72 S HN 0.639 nan 8.310 nan 0.000 0.510 73 L N 1.576 122.804 121.223 0.007 0.000 2.325 73 L HA 0.609 4.956 4.340 0.012 0.000 0.281 73 L C 1.286 178.157 176.870 0.001 0.000 1.004 73 L CA -0.630 54.214 54.840 0.007 0.000 0.823 73 L CB 1.565 43.625 42.059 0.002 0.000 1.236 73 L HN 0.162 nan 8.230 nan 0.000 0.415 74 A N 3.656 126.477 122.820 0.002 0.000 1.892 74 A HA -0.245 4.082 4.320 0.012 0.000 0.218 74 A C 2.258 179.833 177.584 -0.015 0.000 1.188 74 A CA 2.145 54.174 52.037 -0.012 0.000 0.631 74 A CB -0.432 18.552 19.000 -0.026 0.000 0.822 74 A HN 0.916 nan 8.150 nan 0.000 0.447 75 R N -0.307 120.186 120.500 -0.012 0.000 2.112 75 R HA -0.250 4.098 4.340 0.012 0.000 0.242 75 R C 2.227 178.522 176.300 -0.008 0.000 1.137 75 R CA 2.276 58.370 56.100 -0.009 0.000 0.944 75 R CB -0.410 29.886 30.300 -0.007 0.000 0.857 75 R HN 0.725 nan 8.270 nan 0.000 0.435 76 E N -0.252 119.942 120.200 -0.010 0.000 2.051 76 E HA -0.224 4.133 4.350 0.012 0.000 0.192 76 E C 1.962 178.551 176.600 -0.018 0.000 0.991 76 E CA 1.309 57.701 56.400 -0.013 0.000 0.799 76 E CB -0.168 29.523 29.700 -0.014 0.000 0.748 76 E HN 0.272 nan 8.360 nan 0.000 0.449 77 L N 1.033 122.244 121.223 -0.020 0.000 1.978 77 L HA -0.247 4.100 4.340 0.012 0.000 0.218 77 L C 2.135 178.995 176.870 -0.017 0.000 1.075 77 L CA 1.856 56.680 54.840 -0.026 0.000 0.767 77 L CB -0.650 41.392 42.059 -0.029 0.000 0.890 77 L HN 0.242 nan 8.230 nan 0.000 0.434 78 L N -1.315 119.905 121.223 -0.005 0.000 2.141 78 L HA -0.182 4.165 4.340 0.012 0.000 0.209 78 L C 2.637 179.521 176.870 0.024 0.000 1.094 78 L CA 1.131 55.982 54.840 0.018 0.000 0.763 78 L CB -0.371 41.694 42.059 0.010 0.000 0.908 78 L HN 0.439 nan 8.230 nan 0.000 0.437 79 Q N -0.387 119.416 119.800 0.006 0.000 2.172 79 Q HA -0.127 4.220 4.340 0.012 0.000 0.200 79 Q C 2.299 178.291 176.000 -0.013 0.000 0.964 79 Q CA 1.075 56.880 55.803 0.003 0.000 0.855 79 Q CB 0.056 28.793 28.738 -0.003 0.000 0.918 79 Q HN 0.516 nan 8.270 nan 0.000 0.444 80 L N -0.252 120.953 121.223 -0.031 0.000 2.109 80 L HA -0.082 4.265 4.340 0.012 0.000 0.207 80 L C 2.486 179.299 176.870 -0.094 0.000 1.086 80 L CA 0.798 55.600 54.840 -0.063 0.000 0.760 80 L CB -0.561 41.456 42.059 -0.071 0.000 0.910 80 L HN 0.161 nan 8.230 nan 0.000 0.437 81 A N 0.059 122.841 122.820 -0.063 0.000 1.940 81 A HA -0.299 4.028 4.320 0.012 0.000 0.219 81 A C 1.958 179.565 177.584 0.038 0.000 1.176 81 A CA 2.367 54.374 52.037 -0.050 0.000 0.631 81 A CB -0.610 18.458 19.000 0.113 0.000 0.814 81 A HN 0.427 nan 8.150 nan 0.000 0.446 82 D N -0.804 119.632 120.400 0.060 0.000 2.091 82 D HA 0.084 4.732 4.640 0.012 0.000 0.199 82 D C 2.099 178.291 176.300 -0.182 0.000 0.980 82 D CA 1.561 55.613 54.000 0.086 0.000 0.831 82 D CB -0.196 40.680 40.800 0.126 0.000 0.987 82 D HN 0.308 nan 8.370 nan 0.000 0.460 83 A N -0.451 122.300 122.820 -0.115 0.000 1.930 83 A HA 0.037 4.365 4.320 0.012 0.000 0.215 83 A C 1.994 179.473 177.584 -0.177 0.000 1.176 83 A CA 0.751 52.716 52.037 -0.119 0.000 0.632 83 A CB -0.440 18.522 19.000 -0.063 0.000 0.819 83 A HN 0.292 nan 8.150 nan 0.000 0.445 84 L N -0.447 120.667 121.223 -0.183 0.000 2.567 84 L HA 0.175 4.523 4.340 0.012 0.000 0.225 84 L C 2.460 179.192 176.870 -0.230 0.000 1.119 84 L CA 0.889 55.621 54.840 -0.180 0.000 0.871 84 L CB -0.291 41.669 42.059 -0.164 0.000 1.036 84 L HN 0.382 nan 8.230 nan 0.000 0.459 85 G N 1.187 109.800 108.800 -0.312 0.000 2.459 85 G HA2 -0.188 3.780 3.960 0.012 0.000 0.217 85 G HA3 -0.188 3.780 3.960 0.012 0.000 0.217 85 G C -0.539 174.378 174.900 0.029 0.000 1.183 85 G CA 0.821 45.844 45.100 -0.127 0.000 0.776 85 G HN 0.306 nan 8.290 nan 0.000 0.552 86 P HA -0.009 nan 4.420 nan 0.000 0.225 86 P C 1.570 178.864 177.300 -0.010 0.000 1.148 86 P CA 1.319 64.437 63.100 0.030 0.000 0.779 86 P CB 0.041 31.747 31.700 0.009 0.000 0.780 87 S N 0.117 115.786 115.700 -0.051 0.000 2.470 87 S HA 0.070 4.548 4.470 0.012 0.000 0.225 87 S C 1.402 175.980 174.600 -0.037 0.000 1.006 87 S CA 0.026 58.198 58.200 -0.047 0.000 0.934 87 S CB -0.526 62.645 63.200 -0.048 0.000 0.778 87 S HN 0.273 nan 8.310 nan 0.000 0.517 88 I N -0.737 119.808 120.570 -0.042 0.000 2.676 88 I HA 0.430 4.607 4.170 0.012 0.000 0.309 88 I C 1.201 177.341 176.117 0.038 0.000 0.990 88 I CA -1.102 60.171 61.300 -0.045 0.000 1.168 88 I CB 1.449 39.344 38.000 -0.174 0.000 1.343 88 I HN 0.185 nan 8.210 nan 0.000 0.482 89 C N 2.866 122.182 119.300 0.027 0.000 2.865 89 C HA 0.524 4.992 4.460 0.012 0.000 0.280 89 C C 0.435 175.490 174.990 0.108 0.000 1.255 89 C CA -0.350 58.702 59.018 0.057 0.000 1.705 89 C CB -0.376 27.351 27.740 -0.023 0.000 2.080 89 C HN 0.862 nan 8.230 nan 0.000 0.591 90 M N 1.159 120.798 119.600 0.065 0.000 2.325 90 M HA 0.467 4.955 4.480 0.012 0.000 0.285 90 M C -2.193 174.097 176.300 -0.016 0.000 1.119 90 M CA -0.485 54.877 55.300 0.104 0.000 0.959 90 M CB 1.859 34.505 32.600 0.077 0.000 1.737 90 M HN 0.304 nan 8.290 nan 0.000 0.486 91 L N 5.051 126.265 121.223 -0.015 0.000 2.265 91 L HA 0.549 4.896 4.340 0.012 0.000 0.289 91 L C -0.803 176.087 176.870 0.033 0.000 1.033 91 L CA -0.253 54.502 54.840 -0.142 0.000 0.814 91 L CB 0.875 42.740 42.059 -0.323 0.000 1.203 91 L HN 0.713 nan 8.230 nan 0.000 0.423 92 K N 3.293 123.678 120.400 -0.024 0.000 2.172 92 K HA 0.510 4.838 4.320 0.012 0.000 0.276 92 K C -0.686 175.789 176.600 -0.210 0.000 1.013 92 K CA -0.404 55.809 56.287 -0.122 0.000 0.913 92 K CB 1.089 33.471 32.500 -0.196 0.000 1.055 92 K HN 0.718 nan 8.250 nan 0.000 0.461 93 T N 0.470 114.854 114.554 -0.283 0.000 2.907 93 T HA 0.352 4.709 4.350 0.012 0.000 0.292 93 T C -0.786 173.646 174.700 -0.446 0.000 1.043 93 T CA -0.880 61.074 62.100 -0.243 0.000 1.003 93 T CB 1.141 69.959 68.868 -0.084 0.000 1.084 93 T HN 0.629 nan 8.240 nan 0.000 0.483 94 H N 1.328 120.290 119.070 -0.179 0.000 2.697 94 H HA 0.391 4.954 4.556 0.012 0.000 0.270 94 H C 1.464 176.622 175.328 -0.284 0.000 1.188 94 H CA -0.787 55.125 56.048 -0.226 0.000 1.322 94 H CB 0.874 30.518 29.762 -0.197 0.000 1.405 94 H HN 0.583 nan 8.280 nan 0.000 0.502 95 V N -0.442 119.275 119.914 -0.329 0.000 2.594 95 V HA -0.228 3.899 4.120 0.012 0.000 0.253 95 V C 1.850 177.486 176.094 -0.763 0.000 1.069 95 V CA 1.761 63.705 62.300 -0.593 0.000 1.082 95 V CB -0.115 31.161 31.823 -0.912 0.000 0.680 95 V HN 0.704 nan 8.190 nan 0.000 0.469 96 D N 0.232 120.145 120.400 -0.812 0.000 2.392 96 D HA -0.109 4.538 4.640 0.012 0.000 0.228 96 D C 1.674 177.950 176.300 -0.041 0.000 1.003 96 D CA 0.935 54.783 54.000 -0.253 0.000 0.917 96 D CB -0.283 40.477 40.800 -0.066 0.000 0.890 96 D HN 0.554 nan 8.370 nan 0.000 0.532 97 I N -0.385 120.135 120.570 -0.083 0.000 3.941 97 I HA 0.093 4.270 4.170 0.012 0.000 0.321 97 I C 0.754 176.873 176.117 0.003 0.000 1.284 97 I CA -0.200 61.078 61.300 -0.037 0.000 1.226 97 I CB 0.648 38.611 38.000 -0.061 0.000 1.045 97 I HN -0.116 nan 8.210 nan 0.000 0.420 98 L N 2.142 123.374 121.223 0.015 0.000 2.342 98 L HA 0.108 4.455 4.340 0.012 0.000 0.285 98 L C 1.047 178.001 176.870 0.141 0.000 1.095 98 L CA -0.174 54.713 54.840 0.078 0.000 0.843 98 L CB 0.415 42.544 42.059 0.117 0.000 1.201 98 L HN 0.206 nan 8.230 nan 0.000 0.445 99 N N 1.829 120.585 118.700 0.093 0.000 2.166 99 N HA -0.143 4.604 4.740 0.012 0.000 0.186 99 N C 0.507 176.083 175.510 0.110 0.000 1.019 99 N CA 1.172 54.277 53.050 0.091 0.000 0.856 99 N CB 0.009 38.527 38.487 0.052 0.000 0.993 99 N HN 0.629 nan 8.380 nan 0.000 0.426 100 D N -0.622 119.837 120.400 0.098 0.000 2.894 100 D HA 0.014 4.661 4.640 0.012 0.000 0.273 100 D C -0.167 176.181 176.300 0.079 0.000 1.328 100 D CA -0.707 53.335 54.000 0.070 0.000 0.845 100 D CB -1.232 39.582 40.800 0.023 0.000 1.072 100 D HN 0.049 nan 8.370 nan 0.000 0.484 101 F N 2.671 122.648 119.950 0.046 0.000 2.572 101 F HA 0.339 4.874 4.527 0.013 0.000 0.370 101 F C 0.156 175.987 175.800 0.053 0.000 1.103 101 F CA 0.218 58.253 58.000 0.059 0.000 1.286 101 F CB 0.670 39.778 39.000 0.180 0.000 1.105 101 F HN 0.076 nan 8.300 nan 0.000 0.583 102 T N 3.955 117.779 114.554 -1.217 0.000 2.932 102 T HA 0.327 4.684 4.350 0.012 0.000 0.318 102 T C 0.636 174.702 174.700 -1.057 0.000 1.265 102 T CA -0.924 60.551 62.100 -1.043 0.000 1.036 102 T CB 1.051 69.676 68.868 -0.404 0.000 1.209 102 T HN 0.669 nan 8.240 nan 0.000 0.484 103 L N 0.627 121.479 121.223 -0.618 0.000 2.137 103 L HA -0.141 4.206 4.340 0.012 0.000 0.213 103 L C 2.095 178.844 176.870 -0.201 0.000 1.085 103 L CA 1.591 56.289 54.840 -0.237 0.000 0.760 103 L CB -0.558 41.498 42.059 -0.005 0.000 0.893 103 L HN 0.723 nan 8.230 nan 0.000 0.434 104 D N -0.689 119.589 120.400 -0.203 0.000 2.221 104 D HA -0.144 4.503 4.640 0.012 0.000 0.204 104 D C 2.196 178.407 176.300 -0.149 0.000 0.982 104 D CA 0.896 54.814 54.000 -0.138 0.000 0.857 104 D CB -0.031 40.698 40.800 -0.119 0.000 0.934 104 D HN 0.126 nan 8.370 nan 0.000 0.475 105 V N 0.495 120.273 119.914 -0.227 0.000 2.591 105 V HA -0.174 3.953 4.120 0.012 0.000 0.249 105 V C 2.115 178.095 176.094 -0.191 0.000 1.053 105 V CA 0.987 63.171 62.300 -0.193 0.000 1.068 105 V CB -0.210 31.486 31.823 -0.212 0.000 0.689 105 V HN 0.201 nan 8.190 nan 0.000 0.462 106 M N -0.130 119.308 119.600 -0.269 0.000 2.236 106 M HA -0.054 4.433 4.480 0.012 0.000 0.266 106 M C 2.025 178.272 176.300 -0.088 0.000 1.070 106 M CA 1.335 56.454 55.300 -0.301 0.000 1.137 106 M CB -1.361 30.843 32.600 -0.660 0.000 1.378 106 M HN 0.282 nan 8.290 nan 0.000 0.426 107 K N 0.879 121.246 120.400 -0.055 0.000 2.000 107 K HA -0.223 4.104 4.320 0.012 0.000 0.218 107 K C 1.839 178.429 176.600 -0.016 0.000 1.053 107 K CA 1.806 58.087 56.287 -0.010 0.000 0.946 107 K CB -0.024 32.465 32.500 -0.018 0.000 0.723 107 K HN 0.188 nan 8.250 nan 0.000 0.446 108 E N 0.806 120.987 120.200 -0.033 0.000 2.130 108 E HA -0.219 4.138 4.350 0.012 0.000 0.196 108 E C 2.017 178.622 176.600 0.008 0.000 0.998 108 E CA 0.946 57.336 56.400 -0.017 0.000 0.806 108 E CB -0.363 29.322 29.700 -0.024 0.000 0.738 108 E HN 0.294 nan 8.360 nan 0.000 0.459 109 L N 0.857 122.080 121.223 -0.000 0.000 2.056 109 L HA -0.086 4.261 4.340 0.012 0.000 0.207 109 L C 2.201 179.115 176.870 0.073 0.000 1.078 109 L CA 1.268 56.141 54.840 0.056 0.000 0.749 109 L CB -0.445 41.618 42.059 0.006 0.000 0.901 109 L HN 0.031 nan 8.230 nan 0.000 0.433 110 I N -1.129 119.465 120.570 0.041 0.000 2.226 110 I HA -0.309 3.868 4.170 0.012 0.000 0.245 110 I C 2.252 178.340 176.117 -0.048 0.000 1.100 110 I CA 1.586 62.896 61.300 0.016 0.000 1.374 110 I CB -0.838 37.198 38.000 0.059 0.000 1.057 110 I HN 0.236 nan 8.210 nan 0.000 0.413 111 T N 1.573 116.109 114.554 -0.031 0.000 2.624 111 T HA -0.215 4.142 4.350 0.012 0.000 0.268 111 T C 1.893 176.534 174.700 -0.099 0.000 1.041 111 T CA 1.708 63.775 62.100 -0.055 0.000 1.159 111 T CB -0.449 68.398 68.868 -0.034 0.000 0.863 111 T HN 0.260 nan 8.240 nan 0.000 0.434 112 L N 0.576 121.775 121.223 -0.040 0.000 2.093 112 L HA -0.014 4.333 4.340 0.012 0.000 0.208 112 L C 3.062 179.792 176.870 -0.234 0.000 1.085 112 L CA 1.014 55.861 54.840 0.013 0.000 0.755 112 L CB -0.753 41.480 42.059 0.289 0.000 0.904 112 L HN 0.231 nan 8.230 nan 0.000 0.435 113 A N 0.589 123.102 122.820 -0.511 0.000 1.892 113 A HA -0.245 4.082 4.320 0.012 0.000 0.218 113 A C 2.369 179.519 177.584 -0.724 0.000 1.188 113 A CA 1.910 53.156 52.037 -1.318 0.000 0.631 113 A CB -0.388 18.201 19.000 -0.685 0.000 0.822 113 A HN 0.345 nan 8.150 nan 0.000 0.447 114 K N -0.821 119.360 120.400 -0.365 0.000 2.026 114 K HA -0.140 4.188 4.320 0.012 0.000 0.208 114 K C 2.172 178.639 176.600 -0.223 0.000 1.048 114 K CA 1.466 57.614 56.287 -0.231 0.000 0.929 114 K CB -0.532 31.882 32.500 -0.143 0.000 0.713 114 K HN 0.588 nan 8.250 nan 0.000 0.439 115 C N 0.381 119.518 119.300 -0.272 0.000 2.432 115 C HA -0.095 4.372 4.460 0.012 0.000 0.277 115 C C 2.450 177.255 174.990 -0.309 0.000 1.249 115 C CA 0.521 59.339 59.018 -0.332 0.000 1.725 115 C CB -0.997 26.428 27.740 -0.525 0.000 2.028 115 C HN 0.453 nan 8.230 nan 0.000 0.477 116 H N -0.314 118.721 119.070 -0.058 0.000 2.563 116 H HA 0.133 4.696 4.556 0.012 0.000 0.264 116 H C 0.193 175.541 175.328 0.033 0.000 0.957 116 H CA 0.480 56.557 56.048 0.049 0.000 1.173 116 H CB -0.211 29.694 29.762 0.239 0.000 1.420 116 H HN 0.606 nan 8.280 nan 0.000 0.551 117 E N 0.120 120.288 120.200 -0.053 0.000 2.987 117 E HA -0.165 4.192 4.350 0.012 0.000 0.173 117 E C -1.240 175.387 176.600 0.045 0.000 1.485 117 E CA 0.213 56.572 56.400 -0.068 0.000 0.733 117 E CB -1.577 28.125 29.700 0.005 0.000 1.105 117 E HN 0.345 nan 8.360 nan 0.000 0.390 118 F N -1.223 118.758 119.950 0.052 0.000 2.645 118 F HA 0.682 5.216 4.527 0.012 0.000 0.310 118 F C -0.652 175.173 175.800 0.042 0.000 1.102 118 F CA -1.515 56.507 58.000 0.037 0.000 0.952 118 F CB 1.007 40.032 39.000 0.042 0.000 1.326 118 F HN -0.048 nan 8.300 nan 0.000 0.456 119 L N 2.591 123.988 121.223 0.290 0.000 2.375 119 L HA 0.471 4.818 4.340 0.012 0.000 0.271 119 L C -0.259 176.831 176.870 0.366 0.000 1.107 119 L CA -0.803 54.156 54.840 0.199 0.000 0.806 119 L CB 1.450 43.563 42.059 0.089 0.000 1.146 119 L HN 0.597 nan 8.230 nan 0.000 0.447 120 I N 2.497 123.249 120.570 0.303 0.000 2.331 120 I HA 0.190 4.368 4.170 0.012 0.000 0.292 120 I C -0.664 175.665 176.117 0.354 0.000 0.998 120 I CA -0.126 61.395 61.300 0.367 0.000 1.267 120 I CB 1.165 39.405 38.000 0.400 0.000 1.386 120 I HN 0.298 nan 8.210 nan 0.000 0.476 121 F N 7.100 127.121 119.950 0.120 0.000 2.477 121 F HA 0.469 5.003 4.527 0.012 0.000 0.335 121 F C -0.268 175.552 175.800 0.034 0.000 1.130 121 F CA -1.430 56.588 58.000 0.031 0.000 0.948 121 F CB 1.263 40.245 39.000 -0.030 0.000 1.154 121 F HN 0.405 nan 8.300 nan 0.000 0.439 122 E N 3.686 123.931 120.200 0.074 0.000 2.156 122 E HA 0.216 4.574 4.350 0.012 0.000 0.279 122 E C -1.346 174.924 176.600 -0.550 0.000 0.965 122 E CA -0.220 56.079 56.400 -0.169 0.000 0.789 122 E CB 1.055 30.781 29.700 0.044 0.000 1.098 122 E HN 0.490 nan 8.360 nan 0.000 0.397 123 D N 3.594 123.486 120.400 -0.847 0.000 2.973 123 D HA 0.132 4.779 4.640 0.012 0.000 0.263 123 D C 0.490 176.476 176.300 -0.523 0.000 1.266 123 D CA -0.245 53.175 54.000 -0.965 0.000 0.975 123 D CB 0.098 40.139 40.800 -1.264 0.000 1.032 123 D HN 0.356 nan 8.370 nan 0.000 0.510 124 R N 1.684 121.919 120.500 -0.443 0.000 2.275 124 R HA 0.101 4.448 4.340 0.012 0.000 0.199 124 R C 0.307 176.300 176.300 -0.511 0.000 0.989 124 R CA 0.297 56.082 56.100 -0.526 0.000 1.016 124 R CB -0.396 29.367 30.300 -0.896 0.000 0.918 124 R HN 0.118 nan 8.270 nan 0.000 0.473 125 K N 1.039 121.212 120.400 -0.379 0.000 3.311 125 K HA -0.217 4.111 4.320 0.012 0.000 0.270 125 K C -0.930 175.503 176.600 -0.279 0.000 0.927 125 K CA 0.546 56.603 56.287 -0.383 0.000 0.706 125 K CB -2.044 30.226 32.500 -0.383 0.000 1.418 125 K HN 0.158 nan 8.250 nan 0.000 0.459 126 F N 0.686 120.551 119.950 -0.143 0.000 2.604 126 F HA -0.094 4.440 4.527 0.012 0.000 0.393 126 F C 1.318 177.115 175.800 -0.005 0.000 1.043 126 F CA 1.016 58.975 58.000 -0.069 0.000 1.227 126 F CB 0.465 39.399 39.000 -0.110 0.000 1.016 126 F HN 0.381 nan 8.300 nan 0.000 0.556 127 A N 2.856 125.812 122.820 0.227 0.000 3.368 127 A HA 0.296 4.623 4.320 0.012 0.000 0.211 127 A C -0.811 176.870 177.584 0.162 0.000 1.004 127 A CA -0.516 51.655 52.037 0.224 0.000 1.059 127 A CB -0.088 19.100 19.000 0.314 0.000 1.298 127 A HN 0.624 nan 8.150 nan 0.000 0.613 128 D N 0.063 120.553 120.400 0.150 0.000 2.714 128 D HA 0.562 5.209 4.640 0.012 0.000 0.278 128 D C 0.279 176.628 176.300 0.082 0.000 1.102 128 D CA -0.410 53.656 54.000 0.109 0.000 1.108 128 D CB 1.651 42.521 40.800 0.117 0.000 1.444 128 D HN 0.496 nan 8.370 nan 0.000 0.568 129 I N -1.345 119.263 120.570 0.062 0.000 2.836 129 I HA 0.353 4.530 4.170 0.012 0.000 0.285 129 I C 1.629 177.767 176.117 0.035 0.000 1.174 129 I CA -0.236 61.090 61.300 0.043 0.000 1.405 129 I CB 0.474 38.495 38.000 0.036 0.000 1.385 129 I HN 0.386 nan 8.210 nan 0.000 0.594 130 G N 3.159 111.970 108.800 0.018 0.000 2.547 130 G HA2 -0.388 3.579 3.960 0.012 0.000 0.221 130 G HA3 -0.388 3.579 3.960 0.012 0.000 0.221 130 G C 1.268 176.172 174.900 0.006 0.000 1.140 130 G CA 1.623 46.724 45.100 0.002 0.000 0.760 130 G HN 0.877 nan 8.290 nan 0.000 0.583 131 N N -0.779 117.930 118.700 0.015 0.000 2.409 131 N HA -0.000 4.747 4.740 0.012 0.000 0.179 131 N C 2.149 177.676 175.510 0.029 0.000 1.032 131 N CA 1.442 54.501 53.050 0.016 0.000 0.898 131 N CB 0.043 38.538 38.487 0.015 0.000 0.971 131 N HN 0.230 nan 8.380 nan 0.000 0.441 132 T N -0.780 113.800 114.554 0.043 0.000 2.852 132 T HA -0.051 4.306 4.350 0.012 0.000 0.256 132 T C 1.966 176.721 174.700 0.091 0.000 1.038 132 T CA 1.275 63.414 62.100 0.065 0.000 1.141 132 T CB -0.268 68.642 68.868 0.071 0.000 0.869 132 T HN 0.211 nan 8.240 nan 0.000 0.439 133 V N 0.855 120.820 119.914 0.085 0.000 2.490 133 V HA -0.121 4.007 4.120 0.012 0.000 0.250 133 V C 2.299 178.410 176.094 0.029 0.000 1.061 133 V CA 1.615 63.971 62.300 0.094 0.000 1.064 133 V CB -0.842 30.982 31.823 0.003 0.000 0.670 133 V HN 0.328 nan 8.190 nan 0.000 0.461 134 K N 0.748 121.159 120.400 0.017 0.000 2.001 134 K HA -0.258 4.069 4.320 0.012 0.000 0.214 134 K C 2.368 179.005 176.600 0.062 0.000 1.050 134 K CA 2.444 58.745 56.287 0.023 0.000 0.934 134 K CB -0.214 32.287 32.500 0.003 0.000 0.718 134 K HN 0.550 nan 8.250 nan 0.000 0.443 135 K N 0.225 120.667 120.400 0.071 0.000 2.057 135 K HA -0.147 4.181 4.320 0.012 0.000 0.206 135 K C 2.278 178.962 176.600 0.139 0.000 1.050 135 K CA 1.461 57.796 56.287 0.080 0.000 0.935 135 K CB -0.057 32.481 32.500 0.064 0.000 0.715 135 K HN 0.273 nan 8.250 nan 0.000 0.439 136 Q N -0.497 119.423 119.800 0.201 0.000 2.234 136 Q HA -0.203 4.144 4.340 0.012 0.000 0.206 136 Q C 1.792 178.074 176.000 0.470 0.000 0.980 136 Q CA 1.330 57.325 55.803 0.319 0.000 0.869 136 Q CB -0.090 28.885 28.738 0.395 0.000 0.912 136 Q HN 0.344 nan 8.270 nan 0.000 0.436 137 Y N 0.950 121.369 120.300 0.197 0.000 2.262 137 Y HA -0.040 4.518 4.550 0.013 0.000 0.295 137 Y C 2.022 177.951 175.900 0.048 0.000 1.121 137 Y CA 1.220 59.383 58.100 0.104 0.000 1.144 137 Y CB -0.040 38.262 38.460 -0.263 0.000 1.043 137 Y HN 0.049 nan 8.280 nan 0.000 0.528 138 E N -0.506 119.715 120.200 0.036 0.000 2.051 138 E HA 0.105 4.462 4.350 0.012 0.000 0.189 138 E C 1.290 177.903 176.600 0.022 0.000 0.979 138 E CA 0.814 57.164 56.400 -0.083 0.000 0.803 138 E CB -0.169 29.478 29.700 -0.088 0.000 0.761 138 E HN 0.462 nan 8.360 nan 0.000 0.451 139 G N -0.927 107.919 108.800 0.077 0.000 3.286 139 G HA2 0.481 4.449 3.960 0.012 0.000 0.166 139 G HA3 0.481 4.449 3.960 0.012 0.000 0.166 139 G C 0.367 175.333 174.900 0.110 0.000 1.155 139 G CA -0.077 45.075 45.100 0.086 0.000 0.871 139 G HN 0.523 nan 8.290 nan 0.000 0.637 140 G N -0.333 108.508 108.800 0.068 0.000 2.578 140 G HA2 -0.082 3.886 3.960 0.012 0.000 0.275 140 G HA3 -0.082 3.886 3.960 0.012 0.000 0.275 140 G C 1.000 175.930 174.900 0.050 0.000 1.271 140 G CA 1.621 46.737 45.100 0.026 0.000 0.941 140 G HN 1.592 nan 8.290 nan 0.000 0.564 141 I N -3.109 117.438 120.570 -0.038 0.000 2.703 141 I HA 0.348 4.525 4.170 0.012 0.000 0.259 141 I C 2.342 178.670 176.117 0.351 0.000 1.151 141 I CA 1.169 62.519 61.300 0.084 0.000 1.470 141 I CB -0.757 37.235 38.000 -0.013 0.000 1.112 141 I HN 0.312 nan 8.210 nan 0.000 0.437 142 F N 2.051 122.120 119.950 0.199 0.000 2.171 142 F HA 0.031 4.565 4.527 0.012 0.000 0.300 142 F C 1.312 177.424 175.800 0.520 0.000 1.090 142 F CA 0.278 58.386 58.000 0.180 0.000 1.293 142 F CB -1.132 37.866 39.000 -0.004 0.000 1.013 142 F HN 0.104 nan 8.300 nan 0.000 0.486 143 K N 0.368 121.060 120.400 0.487 0.000 3.311 143 K HA -0.255 4.073 4.320 0.012 0.000 0.270 143 K C 1.090 177.756 176.600 0.111 0.000 0.927 143 K CA 0.174 56.647 56.287 0.310 0.000 0.706 143 K CB -1.732 30.962 32.500 0.323 0.000 1.418 143 K HN 0.346 nan 8.250 nan 0.000 0.459 144 I N 0.271 120.840 120.570 -0.001 0.000 2.118 144 I HA -0.370 3.807 4.170 0.012 0.000 0.241 144 I C 2.554 178.151 176.117 -0.867 0.000 1.070 144 I CA 1.912 62.834 61.300 -0.631 0.000 1.327 144 I CB -0.368 37.612 38.000 -0.034 0.000 1.034 144 I HN 0.588 nan 8.210 nan 0.000 0.405 145 A N 0.684 123.241 122.820 -0.438 0.000 1.986 145 A HA -0.274 4.054 4.320 0.012 0.000 0.220 145 A C 2.389 179.758 177.584 -0.358 0.000 1.171 145 A CA 2.391 54.066 52.037 -0.603 0.000 0.640 145 A CB -0.925 17.439 19.000 -1.061 0.000 0.811 145 A HN 0.592 nan 8.150 nan 0.000 0.451 146 S N -1.502 114.042 115.700 -0.260 0.000 2.555 146 S HA -0.061 4.416 4.470 0.012 0.000 0.230 146 S C 1.327 175.987 174.600 0.100 0.000 0.978 146 S CA 0.847 59.024 58.200 -0.038 0.000 0.934 146 S CB -0.592 62.665 63.200 0.096 0.000 0.766 146 S HN 1.026 nan 8.310 nan 0.000 0.533 147 W N -0.736 120.625 121.300 0.101 0.000 1.952 147 W HA 0.611 5.279 4.660 0.013 0.000 0.236 147 W C -0.090 176.503 176.519 0.123 0.000 0.880 147 W CA -0.269 57.139 57.345 0.106 0.000 1.095 147 W CB -0.038 29.495 29.460 0.122 0.000 0.933 147 W HN 0.292 nan 8.180 nan 0.000 0.553 148 A N 2.894 125.586 122.820 -0.213 0.000 2.279 148 A HA 0.268 4.595 4.320 0.012 0.000 0.306 148 A C 0.986 178.612 177.584 0.071 0.000 1.300 148 A CA -0.061 51.953 52.037 -0.037 0.000 0.925 148 A CB 0.348 19.141 19.000 -0.344 0.000 1.152 148 A HN 0.157 nan 8.150 nan 0.000 0.544 149 D N 1.790 122.267 120.400 0.128 0.000 2.144 149 D HA -0.060 4.587 4.640 0.012 0.000 0.199 149 D C 0.290 176.591 176.300 0.001 0.000 0.984 149 D CA 1.491 55.530 54.000 0.064 0.000 0.834 149 D CB 0.151 40.982 40.800 0.051 0.000 0.955 149 D HN 0.495 nan 8.370 nan 0.000 0.465 150 L N 0.076 121.319 121.223 0.034 0.000 2.388 150 L HA 0.403 4.750 4.340 0.012 0.000 0.264 150 L C -0.372 176.579 176.870 0.135 0.000 0.998 150 L CA -0.922 53.874 54.840 -0.073 0.000 0.817 150 L CB 2.836 44.717 42.059 -0.296 0.000 1.338 150 L HN -0.212 nan 8.230 nan 0.000 0.414 151 V N -1.316 118.610 119.914 0.020 0.000 3.160 151 V HA 0.763 4.890 4.120 0.012 0.000 0.310 151 V C -1.338 174.839 176.094 0.138 0.000 1.181 151 V CA -0.705 61.706 62.300 0.185 0.000 1.047 151 V CB 2.100 33.946 31.823 0.039 0.000 1.068 151 V HN 0.883 nan 8.190 nan 0.000 0.441 152 N N 0.560 119.409 118.700 0.247 0.000 2.469 152 N HA 0.932 5.679 4.740 0.012 0.000 0.286 152 N C -0.660 174.877 175.510 0.045 0.000 1.275 152 N CA -0.253 52.847 53.050 0.083 0.000 0.790 152 N CB 2.037 40.632 38.487 0.180 0.000 1.446 152 N HN 1.537 nan 8.380 nan 0.000 0.501 153 A N -0.843 121.952 122.820 -0.042 0.000 2.572 153 A HA 0.538 4.865 4.320 0.012 0.000 0.295 153 A C -1.499 176.057 177.584 -0.047 0.000 1.072 153 A CA -0.695 51.335 52.037 -0.012 0.000 0.691 153 A CB 0.969 19.981 19.000 0.019 0.000 1.291 153 A HN 0.720 nan 8.150 nan 0.000 0.404 154 H N 0.673 119.802 119.070 0.097 0.000 2.482 154 H HA 0.378 4.941 4.556 0.011 0.000 0.344 154 H C 1.352 176.721 175.328 0.068 0.000 1.151 154 H CA 0.464 56.581 56.048 0.115 0.000 1.300 154 H CB 1.826 31.669 29.762 0.135 0.000 1.494 154 H HN 0.545 nan 8.280 nan 0.000 0.542 155 V N 0.596 120.632 119.914 0.203 0.000 3.354 155 V HA -0.034 4.093 4.120 0.012 0.000 0.258 155 V C 2.252 178.323 176.094 -0.037 0.000 1.159 155 V CA 0.616 62.891 62.300 -0.042 0.000 1.125 155 V CB -0.633 31.032 31.823 -0.264 0.000 0.774 155 V HN 0.479 nan 8.190 nan 0.000 0.464 156 V N 2.248 122.248 119.914 0.143 0.000 2.252 156 V HA -0.225 3.902 4.120 0.012 0.000 0.255 156 V C 0.373 176.517 176.094 0.083 0.000 1.071 156 V CA 3.386 65.788 62.300 0.170 0.000 1.050 156 V CB -1.210 30.738 31.823 0.209 0.000 0.654 156 V HN 0.585 nan 8.190 nan 0.000 0.448 157 P HA 0.224 nan 4.420 nan 0.000 0.239 157 P C 0.574 177.890 177.300 0.027 0.000 1.184 157 P CA 1.301 64.434 63.100 0.055 0.000 0.760 157 P CB -0.570 31.168 31.700 0.064 0.000 0.884 158 G N -0.366 108.437 108.800 0.005 0.000 2.756 158 G HA2 -0.179 3.789 3.960 0.012 0.000 0.678 158 G HA3 -0.179 3.789 3.960 0.012 0.000 0.678 158 G C 0.927 175.810 174.900 -0.028 0.000 1.349 158 G CA -0.120 44.972 45.100 -0.012 0.000 0.847 158 G HN 0.157 nan 8.290 nan 0.000 0.548 159 S N -0.669 115.014 115.700 -0.029 0.000 2.493 159 S HA 0.044 4.521 4.470 0.012 0.000 0.243 159 S C 2.494 177.050 174.600 -0.075 0.000 0.991 159 S CA 1.874 60.029 58.200 -0.075 0.000 0.957 159 S CB -0.439 62.782 63.200 0.034 0.000 0.756 159 S HN 2.252 nan 8.310 nan 0.000 0.521 160 G N 0.861 109.648 108.800 -0.021 0.000 2.448 160 G HA2 -0.116 3.851 3.960 0.012 0.000 0.219 160 G HA3 -0.116 3.851 3.960 0.012 0.000 0.219 160 G C 1.378 176.260 174.900 -0.030 0.000 1.127 160 G CA 0.678 45.771 45.100 -0.010 0.000 0.766 160 G HN 0.488 nan 8.290 nan 0.000 0.552 161 V N 0.735 120.629 119.914 -0.035 0.000 2.295 161 V HA -0.185 3.943 4.120 0.012 0.000 0.246 161 V C 3.028 179.076 176.094 -0.077 0.000 1.049 161 V CA 2.130 64.410 62.300 -0.033 0.000 1.024 161 V CB -0.187 31.643 31.823 0.011 0.000 0.648 161 V HN 0.247 nan 8.190 nan 0.000 0.447 162 V N -0.399 119.442 119.914 -0.120 0.000 2.261 162 V HA -0.263 3.864 4.120 0.012 0.000 0.246 162 V C 2.408 178.443 176.094 -0.099 0.000 1.047 162 V CA 2.331 64.556 62.300 -0.124 0.000 1.015 162 V CB -1.154 30.457 31.823 -0.354 0.000 0.642 162 V HN 0.442 nan 8.190 nan 0.000 0.446 163 K N 1.226 121.572 120.400 -0.090 0.000 2.030 163 K HA -0.233 4.094 4.320 0.012 0.000 0.222 163 K C 2.195 178.745 176.600 -0.083 0.000 1.056 163 K CA 2.340 58.605 56.287 -0.037 0.000 0.957 163 K CB -1.339 31.166 32.500 0.008 0.000 0.727 163 K HN 0.538 nan 8.250 nan 0.000 0.452 164 G N -0.048 108.709 108.800 -0.070 0.000 2.450 164 G HA2 -0.216 3.751 3.960 0.012 0.000 0.220 164 G HA3 -0.216 3.751 3.960 0.012 0.000 0.220 164 G C 1.426 176.269 174.900 -0.095 0.000 1.130 164 G CA 0.990 46.049 45.100 -0.069 0.000 0.760 164 G HN 0.191 nan 8.290 nan 0.000 0.557 165 L N 0.488 121.633 121.223 -0.130 0.000 2.131 165 L HA -0.031 4.316 4.340 0.012 0.000 0.206 165 L C 3.185 179.892 176.870 -0.271 0.000 1.087 165 L CA 1.251 56.038 54.840 -0.089 0.000 0.767 165 L CB -0.401 41.568 42.059 -0.150 0.000 0.917 165 L HN 0.409 nan 8.230 nan 0.000 0.441 166 Q N 0.359 119.786 119.800 -0.621 0.000 2.167 166 Q HA -0.230 4.117 4.340 0.012 0.000 0.202 166 Q C 1.565 177.235 176.000 -0.549 0.000 0.970 166 Q CA 1.434 56.517 55.803 -1.200 0.000 0.855 166 Q CB -0.355 27.855 28.738 -0.880 0.000 0.911 166 Q HN 0.531 nan 8.270 nan 0.000 0.438 167 E N 0.422 120.447 120.200 -0.291 0.000 2.209 167 E HA -0.127 4.231 4.350 0.012 0.000 0.196 167 E C 1.891 178.399 176.600 -0.154 0.000 0.993 167 E CA 1.433 57.730 56.400 -0.172 0.000 0.819 167 E CB 0.242 29.877 29.700 -0.108 0.000 0.745 167 E HN 0.298 nan 8.360 nan 0.000 0.477 168 V N -0.571 119.248 119.914 -0.159 0.000 2.795 168 V HA 0.028 4.155 4.120 0.012 0.000 0.243 168 V C 2.096 178.073 176.094 -0.196 0.000 1.069 168 V CA 1.398 63.590 62.300 -0.181 0.000 1.089 168 V CB 0.140 31.826 31.823 -0.230 0.000 0.756 168 V HN 0.287 nan 8.190 nan 0.000 0.471 169 G N -0.088 108.650 108.800 -0.103 0.000 2.439 169 G HA2 -0.072 3.896 3.960 0.012 0.000 0.212 169 G HA3 -0.072 3.896 3.960 0.012 0.000 0.212 169 G C 1.547 176.530 174.900 0.138 0.000 1.199 169 G CA 0.511 45.719 45.100 0.179 0.000 0.807 169 G HN 0.334 nan 8.290 nan 0.000 0.537 170 L N 1.201 122.340 121.223 -0.139 0.000 1.976 170 L HA -0.161 4.186 4.340 0.012 0.000 0.223 170 L C 0.358 177.244 176.870 0.027 0.000 1.081 170 L CA 2.009 56.836 54.840 -0.021 0.000 0.784 170 L CB -1.466 40.501 42.059 -0.152 0.000 0.896 170 L HN 0.176 nan 8.230 nan 0.000 0.438 171 P HA -0.273 nan 4.420 nan 0.000 0.219 171 P C 1.591 178.954 177.300 0.104 0.000 1.159 171 P CA 1.846 64.962 63.100 0.028 0.000 0.944 171 P CB -0.040 31.640 31.700 -0.034 0.000 0.792 172 L N -2.595 118.672 121.223 0.074 0.000 2.645 172 L HA 0.067 4.414 4.340 0.012 0.000 0.234 172 L C 0.401 177.400 176.870 0.215 0.000 1.165 172 L CA 0.320 55.214 54.840 0.089 0.000 0.944 172 L CB -0.908 41.142 42.059 -0.014 0.000 1.149 172 L HN 0.268 nan 8.230 nan 0.000 0.446 173 H N -0.651 118.478 119.070 0.099 0.000 2.903 173 H HA -0.121 4.443 4.556 0.013 0.000 0.285 173 H C 0.075 175.535 175.328 0.220 0.000 1.231 173 H CA -0.034 56.109 56.048 0.159 0.000 1.135 173 H CB -0.429 29.395 29.762 0.103 0.000 1.328 173 H HN 0.286 nan 8.280 nan 0.000 0.388 174 R N 0.179 120.863 120.500 0.305 0.000 2.674 174 R HA 0.649 4.996 4.340 0.012 0.000 0.266 174 R C 0.869 177.238 176.300 0.115 0.000 1.016 174 R CA 0.034 56.261 56.100 0.213 0.000 1.062 174 R CB 1.267 31.752 30.300 0.310 0.000 1.142 174 R HN 0.279 nan 8.270 nan 0.000 0.517 175 G N -0.965 107.637 108.800 -0.330 0.000 2.537 175 G HA2 0.524 4.491 3.960 0.012 0.000 0.308 175 G HA3 0.524 4.491 3.960 0.012 0.000 0.308 175 G C -1.290 173.124 174.900 -0.809 0.000 1.237 175 G CA -0.334 44.338 45.100 -0.713 0.000 0.968 175 G HN 0.572 nan 8.290 nan 0.000 0.481 176 C N 0.727 119.468 119.300 -0.932 0.000 2.626 176 C HA 0.779 5.246 4.460 0.012 0.000 0.310 176 C C -0.493 174.158 174.990 -0.565 0.000 1.191 176 C CA -0.778 57.784 59.018 -0.761 0.000 1.517 176 C CB 0.135 27.293 27.740 -0.970 0.000 2.102 176 C HN 0.628 nan 8.230 nan 0.000 0.479 177 L N 5.606 126.551 121.223 -0.463 0.000 2.309 177 L HA 0.553 4.900 4.340 0.012 0.000 0.282 177 L C -0.307 176.378 176.870 -0.309 0.000 1.036 177 L CA -0.413 54.159 54.840 -0.446 0.000 0.806 177 L CB 1.088 42.883 42.059 -0.440 0.000 1.220 177 L HN 0.488 nan 8.230 nan 0.000 0.429 178 L N 4.197 125.204 121.223 -0.360 0.000 2.312 178 L HA 0.450 4.797 4.340 0.012 0.000 0.281 178 L C -0.075 176.816 176.870 0.036 0.000 1.070 178 L CA -0.574 54.170 54.840 -0.160 0.000 0.805 178 L CB 1.564 43.512 42.059 -0.185 0.000 1.174 178 L HN 0.494 nan 8.230 nan 0.000 0.434 179 I N 2.839 123.478 120.570 0.114 0.000 2.308 179 I HA 0.130 4.307 4.170 0.012 0.000 0.293 179 I C 0.888 177.192 176.117 0.312 0.000 1.078 179 I CA 0.112 61.545 61.300 0.221 0.000 1.292 179 I CB 1.251 39.411 38.000 0.268 0.000 1.423 179 I HN 0.778 nan 8.210 nan 0.000 0.493 180 A N 5.598 128.593 122.820 0.293 0.000 2.108 180 A HA 0.274 4.601 4.320 0.012 0.000 0.206 180 A C 0.683 178.408 177.584 0.234 0.000 1.212 180 A CA 0.386 52.583 52.037 0.266 0.000 0.843 180 A CB 0.401 19.514 19.000 0.190 0.000 0.902 180 A HN 0.701 nan 8.150 nan 0.000 0.477 181 E N -1.146 119.163 120.200 0.181 0.000 2.408 181 E HA 0.640 4.997 4.350 0.012 0.000 0.275 181 E C -1.463 175.203 176.600 0.111 0.000 0.935 181 E CA -0.526 55.944 56.400 0.117 0.000 0.775 181 E CB 2.054 31.794 29.700 0.068 0.000 1.277 181 E HN 0.259 nan 8.360 nan 0.000 0.455 182 M N 0.793 120.429 119.600 0.060 0.000 2.591 182 M HA 0.199 4.686 4.480 0.012 0.000 0.306 182 M C 0.869 177.180 176.300 0.019 0.000 1.190 182 M CA -0.512 54.820 55.300 0.052 0.000 0.889 182 M CB 2.071 34.694 32.600 0.038 0.000 1.728 182 M HN 0.640 nan 8.290 nan 0.000 0.458 183 S N -0.655 115.055 115.700 0.017 0.000 2.428 183 S HA -0.010 4.467 4.470 0.012 0.000 0.230 183 S C 0.754 175.323 174.600 -0.051 0.000 1.014 183 S CA 0.327 58.521 58.200 -0.010 0.000 0.957 183 S CB -0.541 62.654 63.200 -0.009 0.000 0.784 183 S HN 0.755 nan 8.310 nan 0.000 0.499 184 S N 2.047 117.717 115.700 -0.051 0.000 2.601 184 S HA 0.410 4.887 4.470 0.012 0.000 0.271 184 S C 0.053 174.614 174.600 -0.066 0.000 1.305 184 S CA -0.777 57.380 58.200 -0.072 0.000 1.022 184 S CB 0.386 63.548 63.200 -0.064 0.000 0.940 184 S HN 0.338 nan 8.310 nan 0.000 0.525 185 T N 1.609 116.120 114.554 -0.070 0.000 2.940 185 T HA 0.469 4.826 4.350 0.012 0.000 0.309 185 T C 1.580 176.244 174.700 -0.060 0.000 1.056 185 T CA 0.335 62.399 62.100 -0.060 0.000 1.137 185 T CB 0.097 68.931 68.868 -0.056 0.000 0.976 185 T HN 1.618 nan 8.240 nan 0.000 0.547 186 G N 1.916 110.681 108.800 -0.058 0.000 2.234 186 G HA2 -0.327 3.640 3.960 0.012 0.000 0.260 186 G HA3 -0.327 3.640 3.960 0.012 0.000 0.260 186 G C 0.477 175.327 174.900 -0.083 0.000 0.987 186 G CA 0.282 45.344 45.100 -0.064 0.000 0.625 186 G HN 1.267 nan 8.290 nan 0.000 0.532 187 S N 0.207 115.855 115.700 -0.086 0.000 2.673 187 S HA 0.297 4.775 4.470 0.012 0.000 0.308 187 S C 1.341 175.852 174.600 -0.148 0.000 1.246 187 S CA 0.363 58.494 58.200 -0.114 0.000 1.077 187 S CB 0.169 63.320 63.200 -0.082 0.000 0.814 187 S HN 0.669 nan 8.310 nan 0.000 0.503 188 L N 4.296 125.378 121.223 -0.234 0.000 2.685 188 L HA 0.317 4.664 4.340 0.012 0.000 0.233 188 L C 1.338 177.911 176.870 -0.494 0.000 1.173 188 L CA -0.089 54.578 54.840 -0.288 0.000 0.961 188 L CB -0.398 41.490 42.059 -0.285 0.000 1.217 188 L HN 0.792 nan 8.230 nan 0.000 0.478 189 A N 0.729 123.303 122.820 -0.410 0.000 3.056 189 A HA 0.483 4.810 4.320 0.012 0.000 0.274 189 A C 0.592 178.174 177.584 -0.004 0.000 1.661 189 A CA -0.119 51.754 52.037 -0.273 0.000 1.363 189 A CB -0.806 18.176 19.000 -0.030 0.000 1.139 189 A HN 0.351 nan 8.150 nan 0.000 0.598 190 T N -3.422 111.138 114.554 0.010 0.000 2.693 190 T HA 0.757 5.114 4.350 0.012 0.000 0.278 190 T C 1.235 175.985 174.700 0.082 0.000 0.994 190 T CA 0.087 62.211 62.100 0.040 0.000 1.033 190 T CB 0.623 69.489 68.868 -0.004 0.000 1.342 190 T HN 1.676 nan 8.240 nan 0.000 0.538 191 G N 1.947 110.776 108.800 0.047 0.000 2.669 191 G HA2 -0.433 3.535 3.960 0.012 0.000 0.365 191 G HA3 -0.433 3.535 3.960 0.012 0.000 0.365 191 G C 0.486 175.425 174.900 0.065 0.000 1.119 191 G CA 1.630 46.758 45.100 0.046 0.000 0.908 191 G HN 1.075 nan 8.290 nan 0.000 0.615 192 D N -0.980 119.467 120.400 0.077 0.000 2.350 192 D HA 0.197 4.845 4.640 0.012 0.000 0.213 192 D C 1.720 178.079 176.300 0.099 0.000 1.031 192 D CA 0.869 54.912 54.000 0.070 0.000 0.861 192 D CB -0.174 40.657 40.800 0.051 0.000 0.926 192 D HN 0.526 nan 8.370 nan 0.000 0.520 193 Y N 1.959 122.267 120.300 0.014 0.000 2.089 193 Y HA -0.260 4.299 4.550 0.014 0.000 0.282 193 Y C 2.180 178.098 175.900 0.029 0.000 1.139 193 Y CA 2.064 60.177 58.100 0.021 0.000 1.123 193 Y CB -0.449 38.019 38.460 0.014 0.000 0.980 193 Y HN -0.079 nan 8.280 nan 0.000 0.493 194 T N 0.589 115.277 114.554 0.223 0.000 2.684 194 T HA -0.215 4.143 4.350 0.012 0.000 0.267 194 T C 1.890 176.604 174.700 0.024 0.000 1.036 194 T CA 1.851 64.021 62.100 0.116 0.000 1.148 194 T CB -0.320 68.588 68.868 0.068 0.000 0.863 194 T HN 0.312 nan 8.240 nan 0.000 0.436 195 R N 0.882 121.396 120.500 0.024 0.000 2.105 195 R HA -0.001 4.346 4.340 0.012 0.000 0.239 195 R C 2.765 179.076 176.300 0.018 0.000 1.135 195 R CA 1.302 57.409 56.100 0.012 0.000 0.967 195 R CB -0.438 29.874 30.300 0.020 0.000 0.861 195 R HN 0.396 nan 8.270 nan 0.000 0.442 196 A N 0.785 123.599 122.820 -0.010 0.000 2.014 196 A HA 0.002 4.329 4.320 0.012 0.000 0.218 196 A C 2.263 179.825 177.584 -0.036 0.000 1.163 196 A CA 1.341 53.355 52.037 -0.038 0.000 0.652 196 A CB -0.333 18.602 19.000 -0.108 0.000 0.808 196 A HN 0.381 nan 8.150 nan 0.000 0.449 197 A N -0.576 122.222 122.820 -0.036 0.000 1.930 197 A HA 0.075 4.403 4.320 0.012 0.000 0.217 197 A C 2.175 179.919 177.584 0.267 0.000 1.175 197 A CA 1.585 53.658 52.037 0.060 0.000 0.627 197 A CB -0.670 18.401 19.000 0.117 0.000 0.815 197 A HN 0.310 nan 8.150 nan 0.000 0.443 198 V N 0.114 120.167 119.914 0.231 0.000 2.307 198 V HA -0.236 3.892 4.120 0.012 0.000 0.245 198 V C 2.639 178.906 176.094 0.289 0.000 1.045 198 V CA 2.076 64.564 62.300 0.313 0.000 1.024 198 V CB -0.764 31.081 31.823 0.037 0.000 0.651 198 V HN 0.521 nan 8.190 nan 0.000 0.449 199 R N -0.583 120.018 120.500 0.168 0.000 2.083 199 R HA -0.217 4.130 4.340 0.012 0.000 0.237 199 R C 2.351 178.755 176.300 0.175 0.000 1.137 199 R CA 2.102 58.292 56.100 0.151 0.000 0.951 199 R CB -0.509 29.847 30.300 0.094 0.000 0.851 199 R HN 0.433 nan 8.270 nan 0.000 0.434 200 M N 0.341 120.024 119.600 0.138 0.000 2.149 200 M HA -0.189 4.298 4.480 0.012 0.000 0.261 200 M C 2.173 178.578 176.300 0.176 0.000 1.064 200 M CA 1.957 57.339 55.300 0.136 0.000 1.102 200 M CB -0.052 32.547 32.600 -0.002 0.000 1.369 200 M HN 0.259 nan 8.290 nan 0.000 0.408 201 A N -0.326 122.557 122.820 0.104 0.000 1.898 201 A HA -0.137 4.190 4.320 0.012 0.000 0.214 201 A C 1.811 179.593 177.584 0.331 0.000 1.183 201 A CA 1.612 53.636 52.037 -0.021 0.000 0.622 201 A CB -0.630 18.010 19.000 -0.600 0.000 0.824 201 A HN 0.602 nan 8.150 nan 0.000 0.444 202 E N 0.112 120.563 120.200 0.418 0.000 2.051 202 E HA -0.203 4.154 4.350 0.012 0.000 0.192 202 E C 1.627 178.356 176.600 0.215 0.000 0.991 202 E CA 1.321 57.953 56.400 0.386 0.000 0.799 202 E CB -0.159 29.723 29.700 0.303 0.000 0.748 202 E HN 0.898 nan 8.360 nan 0.000 0.449 203 E N -0.182 120.133 120.200 0.192 0.000 2.365 203 E HA -0.086 4.271 4.350 0.012 0.000 0.188 203 E C -0.128 176.403 176.600 -0.115 0.000 1.102 203 E CA 0.447 56.881 56.400 0.057 0.000 0.927 203 E CB 0.074 29.809 29.700 0.060 0.000 1.073 203 E HN 0.360 nan 8.360 nan 0.000 0.467 204 H N -0.936 118.192 119.070 0.097 0.000 3.483 204 H HA 0.040 4.601 4.556 0.009 0.000 0.265 204 H C 1.035 176.447 175.328 0.138 0.000 1.156 204 H CA 0.434 56.541 56.048 0.098 0.000 1.032 204 H CB 0.630 30.448 29.762 0.095 0.000 2.767 204 H HN 0.254 nan 8.280 nan 0.000 0.751 205 S N 0.040 115.878 115.700 0.229 0.000 2.484 205 S HA -0.218 4.259 4.470 0.012 0.000 0.250 205 S C 1.679 176.363 174.600 0.140 0.000 0.995 205 S CA 1.314 59.645 58.200 0.219 0.000 0.967 205 S CB 0.091 63.317 63.200 0.043 0.000 0.752 205 S HN 0.455 nan 8.310 nan 0.000 0.517 206 E N -0.535 119.731 120.200 0.111 0.000 2.204 206 E HA -0.051 4.306 4.350 0.012 0.000 0.195 206 E C 1.217 177.903 176.600 0.143 0.000 0.990 206 E CA 1.050 57.473 56.400 0.037 0.000 0.821 206 E CB -0.079 29.630 29.700 0.015 0.000 0.750 206 E HN 0.749 nan 8.360 nan 0.000 0.477 207 F N -0.397 119.617 119.950 0.106 0.000 2.671 207 F HA 0.128 4.661 4.527 0.010 0.000 0.303 207 F C 0.366 176.249 175.800 0.139 0.000 0.935 207 F CA -0.095 58.006 58.000 0.168 0.000 1.136 207 F CB 0.642 39.696 39.000 0.089 0.000 0.929 207 F HN -0.392 nan 8.300 nan 0.000 0.659 208 V N 3.439 123.395 119.914 0.070 0.000 2.508 208 V HA 0.139 4.266 4.120 0.012 0.000 0.281 208 V C 1.062 177.113 176.094 -0.072 0.000 1.041 208 V CA 0.338 62.522 62.300 -0.192 0.000 1.016 208 V CB 0.851 32.535 31.823 -0.231 0.000 0.984 208 V HN 0.187 nan 8.190 nan 0.000 0.478 209 V N 1.813 121.570 119.914 -0.261 0.000 3.376 209 V HA 0.828 4.955 4.120 0.012 0.000 0.313 209 V C 0.644 176.610 176.094 -0.212 0.000 1.393 209 V CA 0.569 62.801 62.300 -0.113 0.000 1.125 209 V CB -0.399 31.268 31.823 -0.261 0.000 1.037 209 V HN 1.163 nan 8.190 nan 0.000 0.440 210 G N -0.217 108.160 108.800 -0.706 0.000 2.356 210 G HA2 0.402 4.369 3.960 0.012 0.000 0.288 210 G HA3 0.402 4.369 3.960 0.012 0.000 0.288 210 G C -1.675 172.548 174.900 -1.129 0.000 1.302 210 G CA -0.683 43.925 45.100 -0.819 0.000 0.887 210 G HN 0.149 nan 8.290 nan 0.000 0.521 211 F N -0.550 119.161 119.950 -0.397 0.000 2.588 211 F HA 0.686 5.219 4.527 0.009 0.000 0.314 211 F C 0.074 175.805 175.800 -0.116 0.000 1.069 211 F CA -1.082 56.778 58.000 -0.233 0.000 0.931 211 F CB 2.146 41.066 39.000 -0.133 0.000 1.260 211 F HN 0.212 nan 8.300 nan 0.000 0.465 212 I N 2.654 123.317 120.570 0.155 0.000 2.297 212 I HA 0.407 4.584 4.170 0.012 0.000 0.291 212 I C -0.128 176.111 176.117 0.202 0.000 1.033 212 I CA -0.074 61.321 61.300 0.158 0.000 1.253 212 I CB 0.323 38.411 38.000 0.147 0.000 1.396 212 I HN 0.671 nan 8.210 nan 0.000 0.476 213 S N 3.048 118.858 115.700 0.183 0.000 2.588 213 S HA 0.595 5.072 4.470 0.012 0.000 0.269 213 S C 0.391 175.050 174.600 0.098 0.000 1.157 213 S CA -0.363 57.919 58.200 0.136 0.000 0.824 213 S CB 1.527 64.798 63.200 0.119 0.000 1.126 213 S HN 0.621 nan 8.310 nan 0.000 0.464 214 G N -0.173 108.662 108.800 0.058 0.000 2.985 214 G HA2 0.478 4.445 3.960 0.012 0.000 0.209 214 G HA3 0.478 4.445 3.960 0.012 0.000 0.209 214 G C 0.097 175.012 174.900 0.026 0.000 1.165 214 G CA 0.121 45.249 45.100 0.046 0.000 0.776 214 G HN 0.807 nan 8.290 nan 0.000 0.541 215 S N -1.688 114.009 115.700 -0.004 0.000 2.587 215 S HA 0.434 4.911 4.470 0.012 0.000 0.269 215 S C -0.646 173.839 174.600 -0.191 0.000 1.154 215 S CA -0.866 57.295 58.200 -0.065 0.000 0.824 215 S CB 1.934 65.097 63.200 -0.062 0.000 1.118 215 S HN 0.346 nan 8.310 nan 0.000 0.462 216 R N 0.542 120.859 120.500 -0.306 0.000 2.643 216 R HA 0.461 4.808 4.340 0.012 0.000 0.270 216 R C -0.153 175.897 176.300 -0.417 0.000 1.061 216 R CA 0.282 55.987 56.100 -0.659 0.000 1.107 216 R CB 0.412 30.458 30.300 -0.424 0.000 0.999 216 R HN 0.456 nan 8.270 nan 0.000 0.460 217 V N 1.298 120.967 119.914 -0.410 0.000 3.289 217 V HA 0.121 4.248 4.120 0.012 0.000 0.262 217 V C -0.818 175.182 176.094 -0.156 0.000 1.707 217 V CA 0.357 62.511 62.300 -0.245 0.000 1.024 217 V CB 1.134 32.746 31.823 -0.351 0.000 0.871 217 V HN 0.735 nan 8.190 nan 0.000 0.397 218 S N 0.349 116.102 115.700 0.089 0.000 2.532 218 S HA 0.490 4.967 4.470 0.012 0.000 0.299 218 S C 0.743 175.490 174.600 0.244 0.000 1.105 218 S CA -0.565 57.755 58.200 0.201 0.000 1.018 218 S CB 1.627 65.094 63.200 0.446 0.000 1.021 218 S HN 0.182 nan 8.310 nan 0.000 0.483 219 M N 2.632 122.323 119.600 0.152 0.000 2.460 219 M HA 0.072 4.560 4.480 0.012 0.000 0.263 219 M C 0.547 176.938 176.300 0.152 0.000 1.071 219 M CA 0.981 56.355 55.300 0.125 0.000 1.096 219 M CB -1.217 31.427 32.600 0.073 0.000 1.408 219 M HN 0.509 nan 8.290 nan 0.000 0.463 220 K N 2.392 122.905 120.400 0.188 0.000 2.351 220 K HA 0.022 4.350 4.320 0.012 0.000 0.287 220 K C -1.566 175.135 176.600 0.169 0.000 1.068 220 K CA -0.877 55.483 56.287 0.121 0.000 0.998 220 K CB 0.484 33.014 32.500 0.050 0.000 0.968 220 K HN 0.038 nan 8.250 nan 0.000 0.464 221 P HA -0.030 nan 4.420 nan 0.000 0.249 221 P C -0.180 177.187 177.300 0.111 0.000 1.241 221 P CA 0.538 63.730 63.100 0.153 0.000 0.781 221 P CB 0.412 32.186 31.700 0.123 0.000 1.088 222 E N -0.745 119.460 120.200 0.010 0.000 2.418 222 E HA 0.065 4.423 4.350 0.012 0.000 0.197 222 E C 0.207 176.832 176.600 0.041 0.000 1.026 222 E CA 0.419 56.785 56.400 -0.057 0.000 0.862 222 E CB -0.413 29.148 29.700 -0.230 0.000 0.799 222 E HN 0.379 nan 8.360 nan 0.000 0.518 223 F N 0.651 120.614 119.950 0.022 0.000 2.426 223 F HA 0.332 4.865 4.527 0.009 0.000 0.348 223 F C -0.032 175.684 175.800 -0.141 0.000 1.124 223 F CA -1.255 56.712 58.000 -0.056 0.000 1.008 223 F CB 1.034 40.068 39.000 0.056 0.000 1.139 223 F HN -0.223 nan 8.300 nan 0.000 0.452 224 L N 4.845 126.058 121.223 -0.017 0.000 2.397 224 L HA 0.199 4.547 4.340 0.012 0.000 0.271 224 L C -0.156 176.556 176.870 -0.262 0.000 1.148 224 L CA -0.262 54.505 54.840 -0.120 0.000 0.825 224 L CB 0.385 42.361 42.059 -0.139 0.000 1.117 224 L HN 0.512 nan 8.230 nan 0.000 0.456 225 H N 4.769 123.906 119.070 0.112 0.000 2.638 225 H HA 0.384 4.946 4.556 0.011 0.000 0.317 225 H C -0.853 174.507 175.328 0.053 0.000 1.006 225 H CA -0.667 55.452 56.048 0.119 0.000 1.222 225 H CB 1.516 31.353 29.762 0.125 0.000 1.419 225 H HN 0.294 nan 8.280 nan 0.000 0.489 226 L N 2.909 124.196 121.223 0.107 0.000 2.295 226 L HA 0.333 4.681 4.340 0.012 0.000 0.285 226 L C 0.435 177.374 176.870 0.115 0.000 1.035 226 L CA -0.213 54.669 54.840 0.069 0.000 0.806 226 L CB 1.714 43.763 42.059 -0.016 0.000 1.214 226 L HN 0.511 nan 8.230 nan 0.000 0.426 227 T N 3.747 118.368 114.554 0.111 0.000 2.847 227 T HA 0.453 4.811 4.350 0.012 0.000 0.291 227 T C -2.612 172.149 174.700 0.103 0.000 0.998 227 T CA -1.169 60.999 62.100 0.112 0.000 0.967 227 T CB 1.783 70.715 68.868 0.108 0.000 0.954 227 T HN 0.279 nan 8.240 nan 0.000 0.441 228 P HA 0.370 nan 4.420 nan 0.000 0.279 228 P C 0.561 177.929 177.300 0.112 0.000 1.282 228 P CA 0.022 63.181 63.100 0.098 0.000 0.788 228 P CB 0.362 32.119 31.700 0.094 0.000 1.139 229 G N -1.636 107.256 108.800 0.153 0.000 2.353 229 G HA2 -0.084 3.884 3.960 0.012 0.000 0.294 229 G HA3 -0.084 3.884 3.960 0.012 0.000 0.294 229 G C -0.530 174.563 174.900 0.322 0.000 1.077 229 G CA -0.248 44.991 45.100 0.233 0.000 1.098 229 G HN 0.480 nan 8.290 nan 0.000 0.511 230 V N 1.641 121.724 119.914 0.282 0.000 2.525 230 V HA 0.690 4.817 4.120 0.012 0.000 0.299 230 V C 0.097 176.201 176.094 0.016 0.000 1.034 230 V CA -0.569 61.830 62.300 0.164 0.000 0.863 230 V CB 1.807 33.693 31.823 0.105 0.000 0.999 230 V HN 0.628 nan 8.190 nan 0.000 0.423 231 Q N 3.121 122.958 119.800 0.061 0.000 2.501 231 Q HA 0.519 4.866 4.340 0.012 0.000 0.288 231 Q C 0.282 176.410 176.000 0.214 0.000 1.051 231 Q CA -0.871 54.992 55.803 0.099 0.000 0.788 231 Q CB 2.999 31.536 28.738 -0.335 0.000 1.469 231 Q HN 0.503 nan 8.270 nan 0.000 0.416 232 L N 0.016 121.338 121.223 0.164 0.000 2.109 232 L HA -0.032 4.315 4.340 0.012 0.000 0.207 232 L C 0.568 177.434 176.870 -0.006 0.000 1.086 232 L CA 1.270 56.084 54.840 -0.043 0.000 0.760 232 L CB -0.048 41.848 42.059 -0.272 0.000 0.910 232 L HN 0.588 nan 8.230 nan 0.000 0.437 233 E N -0.508 119.693 120.200 0.002 0.000 2.322 233 E HA 0.475 4.833 4.350 0.012 0.000 0.257 233 E C -0.157 176.473 176.600 0.051 0.000 1.155 233 E CA -0.261 56.148 56.400 0.015 0.000 0.936 233 E CB 0.873 30.578 29.700 0.008 0.000 1.130 233 E HN 0.180 nan 8.360 nan 0.000 0.465 234 A N 0.270 123.129 122.820 0.064 0.000 2.279 234 A HA 0.788 5.115 4.320 0.012 0.000 0.303 234 A C 0.424 178.089 177.584 0.136 0.000 1.108 234 A CA 0.433 52.529 52.037 0.098 0.000 0.830 234 A CB 0.453 19.494 19.000 0.069 0.000 1.106 234 A HN 0.658 nan 8.150 nan 0.000 0.493 235 G N -1.183 107.721 108.800 0.174 0.000 2.280 235 G HA2 0.528 4.496 3.960 0.012 0.000 0.277 235 G HA3 0.528 4.496 3.960 0.012 0.000 0.277 235 G C -0.076 174.950 174.900 0.210 0.000 1.288 235 G CA -0.029 45.173 45.100 0.171 0.000 1.075 235 G HN 2.211 nan 8.290 nan 0.000 0.480 236 G N -0.920 107.962 108.800 0.137 0.000 2.815 236 G HA2 0.820 4.788 3.960 0.012 0.000 0.305 236 G HA3 0.820 4.788 3.960 0.012 0.000 0.305 236 G C -1.560 173.327 174.900 -0.023 0.000 1.277 236 G CA 0.964 45.982 45.100 -0.137 0.000 0.795 236 G HN 1.554 nan 8.290 nan 0.000 0.528 237 D N -2.416 117.919 120.400 -0.109 0.000 2.592 237 D HA 0.193 4.840 4.640 0.012 0.000 0.263 237 D C 0.614 176.896 176.300 -0.029 0.000 1.132 237 D CA -0.516 53.477 54.000 -0.011 0.000 0.996 237 D CB 0.837 41.646 40.800 0.015 0.000 1.442 237 D HN 0.451 nan 8.370 nan 0.000 0.486 238 N N -0.498 118.196 118.700 -0.009 0.000 2.453 238 N HA -0.064 4.684 4.740 0.012 0.000 0.183 238 N C 1.288 176.782 175.510 -0.028 0.000 1.041 238 N CA 0.838 53.879 53.050 -0.015 0.000 0.900 238 N CB -0.060 38.423 38.487 -0.005 0.000 0.961 238 N HN 0.304 nan 8.380 nan 0.000 0.443 239 L N -1.474 119.727 121.223 -0.037 0.000 2.808 239 L HA 0.463 4.810 4.340 0.012 0.000 0.246 239 L C 0.957 177.794 176.870 -0.056 0.000 1.153 239 L CA 0.137 54.952 54.840 -0.042 0.000 0.956 239 L CB 0.692 42.727 42.059 -0.039 0.000 1.270 239 L HN 0.512 nan 8.230 nan 0.000 0.528 240 G N -0.633 108.124 108.800 -0.072 0.000 2.370 240 G HA2 -0.193 3.774 3.960 0.012 0.000 0.174 240 G HA3 -0.193 3.774 3.960 0.012 0.000 0.174 240 G C 0.079 174.909 174.900 -0.117 0.000 1.002 240 G CA -0.565 44.487 45.100 -0.081 0.000 0.730 240 G HN 0.198 nan 8.290 nan 0.000 0.497 241 Q N 1.158 120.863 119.800 -0.158 0.000 2.364 241 Q HA 0.587 4.934 4.340 0.012 0.000 0.267 241 Q C 0.164 175.936 176.000 -0.381 0.000 0.999 241 Q CA 0.749 56.391 55.803 -0.268 0.000 0.886 241 Q CB 0.344 28.886 28.738 -0.328 0.000 1.243 241 Q HN 0.510 nan 8.270 nan 0.000 0.415 242 Q N 2.641 122.206 119.800 -0.392 0.000 2.337 242 Q HA 0.392 4.739 4.340 0.012 0.000 0.270 242 Q C -1.307 174.489 176.000 -0.339 0.000 1.043 242 Q CA -0.569 55.032 55.803 -0.336 0.000 0.794 242 Q CB 1.810 30.464 28.738 -0.140 0.000 1.281 242 Q HN 0.654 nan 8.270 nan 0.000 0.446 243 Y N 0.607 120.920 120.300 0.022 0.000 2.487 243 Y HA 0.513 5.070 4.550 0.012 0.000 0.337 243 Y C 0.266 176.189 175.900 0.039 0.000 1.076 243 Y CA -0.937 57.183 58.100 0.034 0.000 1.115 243 Y CB 1.730 40.216 38.460 0.042 0.000 1.235 243 Y HN 0.514 nan 8.280 nan 0.000 0.468 244 N N -0.258 118.590 118.700 0.247 0.000 2.329 244 N HA 0.256 5.003 4.740 0.012 0.000 0.282 244 N C -1.431 174.169 175.510 0.150 0.000 1.198 244 N CA -0.676 52.467 53.050 0.155 0.000 0.790 244 N CB 2.167 40.719 38.487 0.108 0.000 1.579 244 N HN 0.646 nan 8.380 nan 0.000 0.475 245 S N 0.236 116.005 115.700 0.115 0.000 2.580 245 S HA 0.308 4.785 4.470 0.012 0.000 0.274 245 S C -1.790 172.880 174.600 0.118 0.000 1.329 245 S CA -0.744 57.521 58.200 0.108 0.000 1.036 245 S CB 1.663 64.903 63.200 0.068 0.000 0.919 245 S HN 0.291 nan 8.310 nan 0.000 0.515 246 P HA -0.220 nan 4.420 nan 0.000 0.215 246 P C 1.701 179.067 177.300 0.110 0.000 1.163 246 P CA 1.440 64.630 63.100 0.150 0.000 0.894 246 P CB 0.000 31.804 31.700 0.173 0.000 0.791 247 Q N -0.519 119.330 119.800 0.082 0.000 2.135 247 Q HA -0.274 4.073 4.340 0.012 0.000 0.204 247 Q C 2.169 178.200 176.000 0.052 0.000 0.981 247 Q CA 1.757 57.595 55.803 0.059 0.000 0.856 247 Q CB -0.274 28.486 28.738 0.038 0.000 0.902 247 Q HN 0.110 nan 8.270 nan 0.000 0.425 248 E N -0.577 119.657 120.200 0.056 0.000 2.072 248 E HA -0.124 4.234 4.350 0.012 0.000 0.191 248 E C 1.748 178.378 176.600 0.050 0.000 0.985 248 E CA 1.415 57.843 56.400 0.047 0.000 0.801 248 E CB -0.166 29.564 29.700 0.050 0.000 0.750 248 E HN 0.214 nan 8.360 nan 0.000 0.452 249 V N 0.582 120.538 119.914 0.070 0.000 2.407 249 V HA -0.127 4.000 4.120 0.012 0.000 0.245 249 V C 2.207 178.344 176.094 0.072 0.000 1.041 249 V CA 1.322 63.666 62.300 0.072 0.000 1.040 249 V CB -0.248 31.632 31.823 0.095 0.000 0.671 249 V HN 0.319 nan 8.190 nan 0.000 0.455 250 I N 0.252 120.877 120.570 0.091 0.000 2.512 250 I HA 0.072 4.249 4.170 0.012 0.000 0.247 250 I C 2.564 178.725 176.117 0.074 0.000 1.094 250 I CA 1.700 63.066 61.300 0.111 0.000 1.427 250 I CB -1.718 36.374 38.000 0.154 0.000 1.149 250 I HN 0.346 nan 8.210 nan 0.000 0.438 251 G N 1.126 109.957 108.800 0.053 0.000 2.414 251 G HA2 -0.201 3.766 3.960 0.012 0.000 0.215 251 G HA3 -0.201 3.766 3.960 0.012 0.000 0.215 251 G C 1.853 176.757 174.900 0.007 0.000 1.188 251 G CA 0.585 45.696 45.100 0.018 0.000 0.783 251 G HN 0.277 nan 8.290 nan 0.000 0.537 252 K N -0.497 119.911 120.400 0.013 0.000 2.141 252 K HA 0.205 4.532 4.320 0.012 0.000 0.202 252 K C 2.548 179.147 176.600 -0.002 0.000 1.045 252 K CA 0.137 56.426 56.287 0.003 0.000 0.971 252 K CB 0.085 32.589 32.500 0.007 0.000 0.795 252 K HN 0.004 nan 8.250 nan 0.000 0.459 253 R N -0.294 120.208 120.500 0.004 0.000 2.299 253 R HA 0.052 4.399 4.340 0.012 0.000 0.197 253 R C 0.543 176.822 176.300 -0.034 0.000 0.971 253 R CA 0.660 56.752 56.100 -0.013 0.000 1.030 253 R CB 0.430 30.728 30.300 -0.002 0.000 0.932 253 R HN 0.418 nan 8.270 nan 0.000 0.477 254 G N 0.841 109.635 108.800 -0.010 0.000 2.143 254 G HA2 -0.298 3.669 3.960 0.012 0.000 0.248 254 G HA3 -0.298 3.669 3.960 0.012 0.000 0.248 254 G C 0.135 175.029 174.900 -0.009 0.000 0.991 254 G CA 0.499 45.593 45.100 -0.012 0.000 0.689 254 G HN 0.349 nan 8.290 nan 0.000 0.522 255 S N -0.953 114.763 115.700 0.026 0.000 2.624 255 S HA 0.473 4.950 4.470 0.012 0.000 0.263 255 S C 1.221 175.942 174.600 0.202 0.000 1.287 255 S CA 0.274 58.527 58.200 0.089 0.000 0.990 255 S CB 0.662 63.918 63.200 0.095 0.000 0.950 255 S HN 0.243 nan 8.310 nan 0.000 0.561 256 D N 0.652 121.205 120.400 0.255 0.000 2.338 256 D HA 0.309 4.956 4.640 0.012 0.000 0.224 256 D C 0.004 176.394 176.300 0.151 0.000 0.967 256 D CA 0.857 55.021 54.000 0.273 0.000 0.896 256 D CB 0.279 41.196 40.800 0.194 0.000 1.028 256 D HN 0.396 nan 8.370 nan 0.000 0.493 257 I N 1.488 122.115 120.570 0.094 0.000 2.619 257 I HA 0.272 4.449 4.170 0.012 0.000 0.292 257 I C -0.683 175.481 176.117 0.079 0.000 1.100 257 I CA -1.016 60.309 61.300 0.042 0.000 1.043 257 I CB 2.891 40.866 38.000 -0.042 0.000 1.239 257 I HN -0.177 nan 8.210 nan 0.000 0.420 258 I N 3.990 124.612 120.570 0.087 0.000 2.359 258 I HA 0.575 4.752 4.170 0.012 0.000 0.294 258 I C -0.729 175.415 176.117 0.045 0.000 0.987 258 I CA -0.464 60.886 61.300 0.085 0.000 1.225 258 I CB 1.320 39.389 38.000 0.116 0.000 1.366 258 I HN 0.374 nan 8.210 nan 0.000 0.466 259 I N 6.635 127.232 120.570 0.045 0.000 2.331 259 I HA 0.427 4.604 4.170 0.012 0.000 0.292 259 I C -0.605 175.492 176.117 -0.034 0.000 0.998 259 I CA -0.709 60.606 61.300 0.025 0.000 1.267 259 I CB 1.698 39.744 38.000 0.077 0.000 1.386 259 I HN 0.398 nan 8.210 nan 0.000 0.476 260 V N 5.871 125.715 119.914 -0.117 0.000 2.569 260 V HA 0.485 4.613 4.120 0.012 0.000 0.301 260 V C 0.491 176.460 176.094 -0.208 0.000 1.044 260 V CA -0.363 61.786 62.300 -0.251 0.000 0.874 260 V CB 1.378 32.853 31.823 -0.580 0.000 1.002 260 V HN 0.945 nan 8.190 nan 0.000 0.424 261 G N 3.342 112.057 108.800 -0.142 0.000 2.606 261 G HA2 0.115 4.082 3.960 0.012 0.000 0.213 261 G HA3 0.115 4.082 3.960 0.012 0.000 0.213 261 G C 1.058 175.891 174.900 -0.112 0.000 2.020 261 G CA -0.119 44.925 45.100 -0.094 0.000 0.814 261 G HN 0.556 nan 8.290 nan 0.000 0.685 262 R N 0.413 120.876 120.500 -0.062 0.000 2.127 262 R HA -0.049 4.298 4.340 0.012 0.000 0.238 262 R C 2.628 178.868 176.300 -0.100 0.000 1.134 262 R CA 1.035 57.103 56.100 -0.054 0.000 0.975 262 R CB -0.620 29.681 30.300 0.002 0.000 0.865 262 R HN 0.410 nan 8.270 nan 0.000 0.447 263 G N 0.597 109.277 108.800 -0.200 0.000 2.562 263 G HA2 -0.263 3.704 3.960 0.012 0.000 0.223 263 G HA3 -0.263 3.704 3.960 0.012 0.000 0.223 263 G C 1.292 176.168 174.900 -0.040 0.000 1.102 263 G CA 1.171 46.155 45.100 -0.193 0.000 0.742 263 G HN 0.305 nan 8.290 nan 0.000 0.587 264 I N -0.623 119.876 120.570 -0.118 0.000 3.873 264 I HA 0.174 4.352 4.170 0.012 0.000 0.284 264 I C 2.141 178.242 176.117 -0.028 0.000 1.186 264 I CA -0.241 61.041 61.300 -0.029 0.000 1.362 264 I CB 0.143 38.088 38.000 -0.092 0.000 1.432 264 I HN -0.057 nan 8.210 nan 0.000 0.454 265 I N 0.623 121.160 120.570 -0.056 0.000 2.286 265 I HA -0.199 3.978 4.170 0.012 0.000 0.248 265 I C 2.318 178.421 176.117 -0.023 0.000 1.115 265 I CA 1.514 62.790 61.300 -0.040 0.000 1.392 265 I CB -1.075 36.898 38.000 -0.044 0.000 1.065 265 I HN 0.136 nan 8.210 nan 0.000 0.418 266 S N 0.680 116.368 115.700 -0.020 0.000 2.453 266 S HA 0.149 4.626 4.470 0.012 0.000 0.231 266 S C 1.289 175.888 174.600 -0.002 0.000 1.005 266 S CA 0.364 58.558 58.200 -0.009 0.000 0.949 266 S CB -0.235 62.961 63.200 -0.008 0.000 0.774 266 S HN 0.487 nan 8.310 nan 0.000 0.510 267 A N 1.033 123.856 122.820 0.005 0.000 2.409 267 A HA 0.621 4.949 4.320 0.012 0.000 0.246 267 A C 1.533 179.120 177.584 0.005 0.000 1.099 267 A CA 0.352 52.397 52.037 0.013 0.000 0.789 267 A CB -0.136 18.883 19.000 0.033 0.000 1.053 267 A HN 0.346 nan 8.150 nan 0.000 0.503 268 A N -0.241 122.582 122.820 0.004 0.000 1.850 268 A HA 0.101 4.428 4.320 0.012 0.000 0.212 268 A C 1.021 178.604 177.584 -0.001 0.000 1.208 268 A CA 1.464 53.501 52.037 0.000 0.000 0.609 268 A CB -0.298 18.702 19.000 -0.000 0.000 0.860 268 A HN 0.768 nan 8.150 nan 0.000 0.448 269 D N -0.684 119.716 120.400 0.000 0.000 2.468 269 D HA 0.344 4.992 4.640 0.012 0.000 0.218 269 D C 0.930 177.232 176.300 0.003 0.000 1.155 269 D CA -0.255 53.744 54.000 -0.001 0.000 0.924 269 D CB 0.594 41.393 40.800 -0.002 0.000 1.029 269 D HN 0.048 nan 8.370 nan 0.000 0.515 270 R N 2.042 122.540 120.500 -0.003 0.000 2.096 270 R HA -0.074 4.273 4.340 0.012 0.000 0.235 270 R C 1.799 178.099 176.300 -0.000 0.000 1.127 270 R CA 0.577 56.676 56.100 -0.002 0.000 0.968 270 R CB -0.356 29.931 30.300 -0.021 0.000 0.861 270 R HN 0.389 nan 8.270 nan 0.000 0.440 271 L N 1.203 122.419 121.223 -0.012 0.000 1.989 271 L HA -0.180 4.167 4.340 0.012 0.000 0.211 271 L C 2.059 178.929 176.870 0.000 0.000 1.071 271 L CA 2.064 56.894 54.840 -0.016 0.000 0.749 271 L CB -0.844 41.200 42.059 -0.024 0.000 0.890 271 L HN 0.300 nan 8.230 nan 0.000 0.431 272 E N -0.727 119.474 120.200 0.001 0.000 2.097 272 E HA -0.283 4.075 4.350 0.012 0.000 0.196 272 E C 2.021 178.629 176.600 0.014 0.000 1.000 272 E CA 1.474 57.875 56.400 0.001 0.000 0.804 272 E CB -0.202 29.496 29.700 -0.003 0.000 0.740 272 E HN 0.617 nan 8.360 nan 0.000 0.454 273 A N 1.118 123.963 122.820 0.042 0.000 1.877 273 A HA -0.073 4.254 4.320 0.012 0.000 0.216 273 A C 2.450 180.144 177.584 0.184 0.000 1.186 273 A CA 1.872 53.975 52.037 0.109 0.000 0.620 273 A CB -0.923 18.172 19.000 0.157 0.000 0.822 273 A HN 0.439 nan 8.150 nan 0.000 0.443 274 A N -0.650 122.244 122.820 0.124 0.000 1.940 274 A HA -0.160 4.167 4.320 0.012 0.000 0.219 274 A C 1.953 179.600 177.584 0.105 0.000 1.176 274 A CA 1.755 53.863 52.037 0.119 0.000 0.631 274 A CB -0.395 18.617 19.000 0.021 0.000 0.814 274 A HN 0.462 nan 8.150 nan 0.000 0.446 275 E N -0.731 119.498 120.200 0.048 0.000 2.152 275 E HA -0.073 4.285 4.350 0.012 0.000 0.192 275 E C 2.004 178.615 176.600 0.018 0.000 0.983 275 E CA 0.839 57.254 56.400 0.024 0.000 0.818 275 E CB -0.282 29.419 29.700 0.002 0.000 0.758 275 E HN 0.720 nan 8.360 nan 0.000 0.467 276 M N -0.696 118.895 119.600 -0.015 0.000 2.156 276 M HA -0.133 4.354 4.480 0.012 0.000 0.264 276 M C 1.923 178.133 176.300 -0.151 0.000 1.067 276 M CA 1.263 56.498 55.300 -0.108 0.000 1.131 276 M CB -0.261 32.221 32.600 -0.197 0.000 1.368 276 M HN 0.107 nan 8.290 nan 0.000 0.416 277 Y N -0.408 119.902 120.300 0.017 0.000 2.181 277 Y HA -0.231 4.326 4.550 0.012 0.000 0.288 277 Y C 2.648 178.587 175.900 0.064 0.000 1.146 277 Y CA 1.542 59.660 58.100 0.030 0.000 1.164 277 Y CB -0.382 38.083 38.460 0.009 0.000 0.982 277 Y HN 0.167 nan 8.280 nan 0.000 0.515 278 R N 0.958 121.565 120.500 0.179 0.000 2.088 278 R HA -0.196 4.151 4.340 0.012 0.000 0.232 278 R C 2.084 178.496 176.300 0.185 0.000 1.136 278 R CA 1.951 58.142 56.100 0.151 0.000 0.926 278 R CB -0.243 30.097 30.300 0.066 0.000 0.837 278 R HN 0.243 nan 8.270 nan 0.000 0.429 279 K N -0.286 120.189 120.400 0.124 0.000 2.218 279 K HA -0.153 4.175 4.320 0.012 0.000 0.205 279 K C 1.962 178.672 176.600 0.184 0.000 1.046 279 K CA 1.330 57.708 56.287 0.152 0.000 0.933 279 K CB -0.071 32.476 32.500 0.079 0.000 0.728 279 K HN 0.279 nan 8.250 nan 0.000 0.454 280 A N 1.323 124.223 122.820 0.132 0.000 1.855 280 A HA 0.009 4.336 4.320 0.012 0.000 0.213 280 A C 2.371 180.058 177.584 0.172 0.000 1.195 280 A CA 1.413 53.516 52.037 0.109 0.000 0.610 280 A CB -0.644 18.373 19.000 0.028 0.000 0.837 280 A HN 0.284 nan 8.150 nan 0.000 0.444 281 A N -1.504 121.451 122.820 0.226 0.000 1.972 281 A HA -0.187 4.140 4.320 0.012 0.000 0.219 281 A C 2.107 179.902 177.584 0.352 0.000 1.169 281 A CA 1.318 53.512 52.037 0.263 0.000 0.635 281 A CB -0.864 18.296 19.000 0.268 0.000 0.810 281 A HN 0.831 nan 8.150 nan 0.000 0.446 282 W N 0.515 121.927 121.300 0.186 0.000 2.379 282 W HA -0.154 4.513 4.660 0.012 0.000 0.307 282 W C 1.795 178.452 176.519 0.230 0.000 1.200 282 W CA 1.971 59.465 57.345 0.250 0.000 1.297 282 W CB -0.039 29.536 29.460 0.193 0.000 1.140 282 W HN 0.416 nan 8.180 nan 0.000 0.507 283 E N 0.343 120.676 120.200 0.221 0.000 2.106 283 E HA -0.099 4.258 4.350 0.012 0.000 0.192 283 E C 2.300 178.886 176.600 -0.023 0.000 0.984 283 E CA 1.681 58.115 56.400 0.055 0.000 0.806 283 E CB -0.678 29.077 29.700 0.091 0.000 0.750 283 E HN 0.197 nan 8.360 nan 0.000 0.458 284 A N 0.062 122.908 122.820 0.042 0.000 1.908 284 A HA -0.240 4.087 4.320 0.012 0.000 0.218 284 A C 2.168 179.740 177.584 -0.019 0.000 1.181 284 A CA 1.770 53.821 52.037 0.024 0.000 0.627 284 A CB -0.922 18.124 19.000 0.077 0.000 0.818 284 A HN 0.500 nan 8.150 nan 0.000 0.445 285 Y N 0.418 120.620 120.300 -0.164 0.000 2.163 285 Y HA -0.123 4.434 4.550 0.012 0.000 0.288 285 Y C 1.875 177.523 175.900 -0.420 0.000 1.136 285 Y CA 1.760 59.678 58.100 -0.304 0.000 1.147 285 Y CB -0.458 37.757 38.460 -0.409 0.000 0.987 285 Y HN 0.183 nan 8.280 nan 0.000 0.509 286 L N -0.536 120.202 121.223 -0.808 0.000 2.083 286 L HA -0.227 4.120 4.340 0.012 0.000 0.209 286 L C 2.523 179.114 176.870 -0.465 0.000 1.083 286 L CA 1.621 55.986 54.840 -0.792 0.000 0.752 286 L CB -0.686 41.071 42.059 -0.504 0.000 0.899 286 L HN 0.188 nan 8.230 nan 0.000 0.433 287 S N -0.944 114.579 115.700 -0.296 0.000 2.453 287 S HA -0.129 4.349 4.470 0.012 0.000 0.231 287 S C 2.030 176.520 174.600 -0.183 0.000 1.005 287 S CA 0.846 58.935 58.200 -0.185 0.000 0.949 287 S CB -0.126 63.009 63.200 -0.108 0.000 0.774 287 S HN 0.323 nan 8.310 nan 0.000 0.510 288 R N 0.515 120.879 120.500 -0.228 0.000 2.100 288 R HA 0.197 4.544 4.340 0.012 0.000 0.220 288 R C 2.192 178.365 176.300 -0.211 0.000 1.091 288 R CA 0.620 56.614 56.100 -0.177 0.000 0.986 288 R CB -0.160 30.057 30.300 -0.139 0.000 0.888 288 R HN 0.346 nan 8.270 nan 0.000 0.444 289 L N 0.563 121.581 121.223 -0.342 0.000 2.131 289 L HA 0.129 4.477 4.340 0.012 0.000 0.206 289 L C 1.137 177.869 176.870 -0.230 0.000 1.087 289 L CA 0.594 55.234 54.840 -0.333 0.000 0.767 289 L CB -0.634 41.084 42.059 -0.568 0.000 0.917 289 L HN 0.296 nan 8.230 nan 0.000 0.441 290 G N 0.000 108.665 108.800 -0.224 0.000 5.446 290 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 290 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 290 G CA 0.000 45.006 45.100 -0.156 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925