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 2vng_1_B DATA FIRST_RESID 38 DATA SEQUENCE ESRDVYLSDL DWLNATHGDD TKSKIVQKNH PFTPGNNNQS TKISLKMEDG DATA SEQUENCE SISEFEKGLG TIAGSPSTIT YDISGAGVTK FFSYLGIDRS ANPINEQYAK DATA SEQUENCE VDKIEVVVDG KVIYSTINQF PNGLTYETPA IKVDLNIPEN AKRLQLKSYA DATA SEQUENCE GEKTWGDEVV YADAKFTAKG DFV 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 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.595 176.600 -0.009 0.000 1.382 38 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 38 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 39 S N -0.478 115.218 115.700 -0.005 0.000 2.611 39 S HA 0.799 5.270 4.470 0.002 0.000 0.268 39 S C -1.211 173.392 174.600 0.004 0.000 1.156 39 S CA -0.718 57.481 58.200 -0.000 0.000 0.817 39 S CB 1.591 64.793 63.200 0.003 0.000 1.122 39 S HN 0.983 nan 8.310 nan 0.000 0.466 40 R N -0.028 120.482 120.500 0.018 0.000 2.799 40 R HA 0.776 5.117 4.340 0.002 0.000 0.270 40 R C -2.062 174.253 176.300 0.026 0.000 1.010 40 R CA -0.884 55.224 56.100 0.013 0.000 0.916 40 R CB 0.872 31.186 30.300 0.022 0.000 1.228 40 R HN 0.510 nan 8.270 nan 0.000 0.469 41 D N 0.940 121.324 120.400 -0.026 0.000 2.168 41 D HA 0.439 5.080 4.640 0.002 0.000 0.246 41 D C -0.855 175.379 176.300 -0.110 0.000 1.050 41 D CA -0.461 53.498 54.000 -0.070 0.000 0.857 41 D CB 2.329 43.023 40.800 -0.176 0.000 1.169 41 D HN 0.254 nan 8.370 nan 0.000 0.453 42 V N 2.936 122.805 119.914 -0.075 0.000 2.483 42 V HA 0.181 4.302 4.120 0.002 0.000 0.297 42 V C -0.708 175.273 176.094 -0.188 0.000 1.027 42 V CA -0.916 61.331 62.300 -0.087 0.000 0.855 42 V CB 0.784 32.628 31.823 0.035 0.000 0.995 42 V HN 0.383 nan 8.190 nan 0.000 0.424 43 Y N 4.008 124.259 120.300 -0.080 0.000 2.610 43 Y HA 0.084 4.634 4.550 0.001 0.000 0.332 43 Y C 1.247 177.019 175.900 -0.213 0.000 1.201 43 Y CA -0.199 57.825 58.100 -0.127 0.000 1.465 43 Y CB 0.358 38.775 38.460 -0.073 0.000 1.283 43 Y HN 0.509 nan 8.280 nan 0.000 0.563 44 L N 1.935 123.068 121.223 -0.150 0.000 2.127 44 L HA -0.231 4.110 4.340 0.002 0.000 0.211 44 L C 2.107 178.956 176.870 -0.035 0.000 1.089 44 L CA 2.012 56.668 54.840 -0.306 0.000 0.757 44 L CB -0.800 40.982 42.059 -0.461 0.000 0.899 44 L HN 0.767 nan 8.230 nan 0.000 0.434 45 S N -2.375 113.353 115.700 0.047 0.000 2.754 45 S HA 0.018 4.489 4.470 0.002 0.000 0.223 45 S C 0.923 175.535 174.600 0.019 0.000 0.951 45 S CA 0.170 58.405 58.200 0.059 0.000 0.954 45 S CB -0.309 62.905 63.200 0.023 0.000 0.780 45 S HN 0.349 nan 8.310 nan 0.000 0.509 46 D N 0.671 121.085 120.400 0.023 0.000 2.433 46 D HA 0.361 5.002 4.640 0.002 0.000 0.211 46 D C 0.161 176.436 176.300 -0.041 0.000 1.114 46 D CA 0.057 54.058 54.000 0.002 0.000 0.837 46 D CB 0.500 41.327 40.800 0.046 0.000 0.984 46 D HN 0.397 nan 8.370 nan 0.000 0.505 47 L N 0.605 121.802 121.223 -0.044 0.000 2.332 47 L HA 0.361 4.702 4.340 0.002 0.000 0.269 47 L C -0.119 176.747 176.870 -0.007 0.000 1.016 47 L CA -0.875 53.948 54.840 -0.028 0.000 0.809 47 L CB 1.503 43.549 42.059 -0.020 0.000 1.280 47 L HN -0.327 nan 8.230 nan 0.000 0.447 48 D N 0.388 120.761 120.400 -0.046 0.000 2.193 48 D HA 0.263 4.904 4.640 0.002 0.000 0.244 48 D C -0.716 175.493 176.300 -0.153 0.000 1.064 48 D CA -0.199 53.648 54.000 -0.255 0.000 0.845 48 D CB 1.157 41.808 40.800 -0.248 0.000 1.148 48 D HN 0.205 nan 8.370 nan 0.000 0.464 49 W N 1.915 123.150 121.300 -0.109 0.000 2.161 49 W HA 0.310 4.972 4.660 0.004 0.000 0.344 49 W C 0.612 177.007 176.519 -0.205 0.000 1.262 49 W CA -0.855 56.225 57.345 -0.441 0.000 1.270 49 W CB -0.027 29.066 29.460 -0.612 0.000 1.126 49 W HN 0.267 nan 8.180 nan 0.000 0.598 50 L N 1.260 122.533 121.223 0.083 0.000 2.109 50 L HA -0.018 4.323 4.340 0.002 0.000 0.207 50 L C -0.009 176.961 176.870 0.167 0.000 1.086 50 L CA 1.046 55.943 54.840 0.096 0.000 0.760 50 L CB -0.937 41.149 42.059 0.045 0.000 0.910 50 L HN 0.722 nan 8.230 nan 0.000 0.437 51 N N -1.247 117.544 118.700 0.152 0.000 2.636 51 N HA 0.578 5.319 4.740 0.002 0.000 0.261 51 N C -1.215 174.128 175.510 -0.279 0.000 1.195 51 N CA -0.408 52.664 53.050 0.037 0.000 0.902 51 N CB 1.733 40.209 38.487 -0.019 0.000 1.627 51 N HN -0.040 nan 8.380 nan 0.000 0.491 52 A N 0.385 122.955 122.820 -0.416 0.000 2.611 52 A HA 0.671 4.992 4.320 0.002 0.000 0.282 52 A C -0.485 176.897 177.584 -0.336 0.000 1.114 52 A CA -0.492 51.149 52.037 -0.660 0.000 0.800 52 A CB 0.074 18.097 19.000 -1.628 0.000 1.325 52 A HN 0.928 nan 8.150 nan 0.000 0.411 53 T N 0.189 114.591 114.554 -0.254 0.000 2.943 53 T HA 0.854 5.205 4.350 0.002 0.000 0.284 53 T C -0.119 174.476 174.700 -0.175 0.000 1.015 53 T CA -0.254 61.705 62.100 -0.235 0.000 1.042 53 T CB 1.132 69.871 68.868 -0.215 0.000 1.055 53 T HN 1.292 nan 8.240 nan 0.000 0.500 54 H N -2.160 116.836 119.070 -0.123 0.000 2.966 54 H HA 0.686 5.243 4.556 0.001 0.000 0.330 54 H C 0.557 175.787 175.328 -0.164 0.000 1.292 54 H CA -0.892 55.054 56.048 -0.169 0.000 1.127 54 H CB 0.993 30.635 29.762 -0.200 0.000 1.863 54 H HN 0.775 nan 8.280 nan 0.000 0.543 55 G N -0.773 108.029 108.800 0.004 0.000 3.233 55 G HA2 0.019 3.980 3.960 0.002 0.000 0.234 55 G HA3 0.019 3.980 3.960 0.002 0.000 0.234 55 G C -0.234 174.690 174.900 0.041 0.000 1.137 55 G CA -0.001 45.080 45.100 -0.032 0.000 0.763 55 G HN 0.701 nan 8.290 nan 0.000 0.549 56 D N 0.463 120.981 120.400 0.197 0.000 2.382 56 D HA 0.018 4.659 4.640 0.002 0.000 0.245 56 D C 0.318 176.741 176.300 0.206 0.000 1.120 56 D CA -0.282 53.805 54.000 0.146 0.000 0.890 56 D CB 1.101 41.937 40.800 0.060 0.000 1.201 56 D HN -0.075 nan 8.370 nan 0.000 0.433 57 D N 1.338 121.825 120.400 0.144 0.000 2.178 57 D HA -0.079 4.562 4.640 0.002 0.000 0.202 57 D C 0.238 176.617 176.300 0.131 0.000 0.974 57 D CA 0.988 55.057 54.000 0.114 0.000 0.841 57 D CB 0.076 40.935 40.800 0.099 0.000 0.953 57 D HN 0.309 nan 8.370 nan 0.000 0.478 58 T N 2.409 117.066 114.554 0.172 0.000 2.776 58 T HA 0.083 4.434 4.350 0.002 0.000 0.292 58 T C 1.237 176.076 174.700 0.232 0.000 0.921 58 T CA -0.385 61.811 62.100 0.160 0.000 1.038 58 T CB 1.145 70.094 68.868 0.135 0.000 0.910 58 T HN -0.156 nan 8.240 nan 0.000 0.536 59 K N 1.734 122.233 120.400 0.165 0.000 2.439 59 K HA -0.020 4.301 4.320 0.002 0.000 0.197 59 K C 2.286 178.992 176.600 0.178 0.000 1.041 59 K CA 0.437 56.822 56.287 0.165 0.000 0.970 59 K CB -0.152 32.383 32.500 0.058 0.000 0.773 59 K HN 0.676 nan 8.250 nan 0.000 0.479 60 S N 0.043 115.825 115.700 0.138 0.000 2.481 60 S HA 0.013 4.484 4.470 0.002 0.000 0.231 60 S C 0.761 175.428 174.600 0.112 0.000 0.996 60 S CA 0.176 58.440 58.200 0.107 0.000 0.942 60 S CB -0.025 63.214 63.200 0.065 0.000 0.768 60 S HN 0.122 nan 8.310 nan 0.000 0.520 61 K N 1.591 122.078 120.400 0.146 0.000 2.258 61 K HA 0.518 4.839 4.320 0.002 0.000 0.264 61 K C -0.045 176.636 176.600 0.134 0.000 1.007 61 K CA -0.236 56.072 56.287 0.033 0.000 0.941 61 K CB 0.656 33.155 32.500 -0.002 0.000 0.966 61 K HN 0.508 nan 8.250 nan 0.000 0.480 62 I N -2.411 118.117 120.570 -0.070 0.000 2.865 62 I HA 0.309 4.480 4.170 0.002 0.000 0.302 62 I C -0.246 175.882 176.117 0.018 0.000 1.140 62 I CA -1.476 59.898 61.300 0.124 0.000 1.021 62 I CB 1.616 39.734 38.000 0.197 0.000 1.233 62 I HN 0.152 nan 8.210 nan 0.000 0.427 63 V N 3.894 123.943 119.914 0.224 0.000 2.843 63 V HA -0.034 4.087 4.120 0.002 0.000 0.305 63 V C 0.372 176.621 176.094 0.258 0.000 1.120 63 V CA 0.322 62.738 62.300 0.194 0.000 1.254 63 V CB 0.079 31.771 31.823 -0.219 0.000 0.901 63 V HN 0.704 nan 8.190 nan 0.000 0.503 64 Q N 3.315 123.264 119.800 0.248 0.000 2.309 64 Q HA 0.475 4.816 4.340 0.002 0.000 0.264 64 Q C -0.672 175.506 176.000 0.296 0.000 1.008 64 Q CA -0.694 55.251 55.803 0.235 0.000 0.853 64 Q CB 2.224 31.054 28.738 0.153 0.000 1.314 64 Q HN 0.617 nan 8.270 nan 0.000 0.448 65 K N 2.383 122.934 120.400 0.251 0.000 2.240 65 K HA 0.264 4.585 4.320 0.002 0.000 0.271 65 K C -0.249 176.344 176.600 -0.013 0.000 1.018 65 K CA -0.443 55.937 56.287 0.155 0.000 0.874 65 K CB 0.756 33.317 32.500 0.101 0.000 1.098 65 K HN 0.504 nan 8.250 nan 0.000 0.458 66 N N 1.824 120.481 118.700 -0.072 0.000 2.782 66 N HA -0.188 4.553 4.740 0.002 0.000 0.251 66 N C -1.183 174.015 175.510 -0.520 0.000 1.101 66 N CA 1.109 54.001 53.050 -0.264 0.000 0.764 66 N CB -1.642 36.639 38.487 -0.345 0.000 1.122 66 N HN 0.716 nan 8.380 nan 0.000 0.561 67 H N -2.034 117.077 119.070 0.068 0.000 3.046 67 H HA 0.415 4.972 4.556 0.001 0.000 0.361 67 H C -2.512 172.868 175.328 0.086 0.000 1.235 67 H CA -1.395 54.690 56.048 0.061 0.000 1.146 67 H CB 2.204 31.986 29.762 0.033 0.000 1.859 67 H HN -0.167 nan 8.280 nan 0.000 0.548 68 P HA -0.043 nan 4.420 nan 0.000 0.271 68 P C 0.474 177.899 177.300 0.209 0.000 1.233 68 P CA -0.054 63.164 63.100 0.197 0.000 0.789 68 P CB 0.983 32.780 31.700 0.161 0.000 0.951 69 F N 1.549 121.533 119.950 0.057 0.000 2.075 69 F HA -0.203 4.325 4.527 0.002 0.000 0.297 69 F C 2.161 177.959 175.800 -0.004 0.000 1.113 69 F CA 2.335 60.344 58.000 0.016 0.000 1.218 69 F CB -0.818 38.165 39.000 -0.029 0.000 0.984 69 F HN 0.193 nan 8.300 nan 0.000 0.472 70 T N 1.261 115.994 114.554 0.299 0.000 2.770 70 T HA -0.036 4.315 4.350 0.002 0.000 0.263 70 T C -0.663 174.045 174.700 0.014 0.000 1.039 70 T CA 1.602 63.807 62.100 0.175 0.000 1.142 70 T CB -1.190 67.795 68.868 0.195 0.000 0.868 70 T HN 0.158 nan 8.240 nan 0.000 0.435 71 P HA 0.005 nan 4.420 nan 0.000 0.217 71 P C 1.703 178.932 177.300 -0.119 0.000 1.150 71 P CA 0.975 64.057 63.100 -0.030 0.000 0.832 71 P CB -0.464 31.239 31.700 0.006 0.000 0.787 72 G N -0.101 108.621 108.800 -0.131 0.000 2.421 72 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 72 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 72 G C 1.604 176.360 174.900 -0.240 0.000 1.171 72 G CA 0.585 45.539 45.100 -0.244 0.000 0.775 72 G HN 0.244 nan 8.290 nan 0.000 0.543 73 N N 1.009 119.541 118.700 -0.280 0.000 2.309 73 N HA -0.070 4.671 4.740 0.002 0.000 0.182 73 N C 1.087 176.496 175.510 -0.167 0.000 1.018 73 N CA 0.557 53.440 53.050 -0.279 0.000 0.876 73 N CB -0.133 38.087 38.487 -0.446 0.000 0.972 73 N HN 0.134 nan 8.380 nan 0.000 0.434 74 N N 1.455 120.073 118.700 -0.137 0.000 2.421 74 N HA 0.012 4.753 4.740 0.002 0.000 0.201 74 N C -0.495 174.957 175.510 -0.097 0.000 1.198 74 N CA 0.047 53.043 53.050 -0.091 0.000 0.838 74 N CB -0.369 38.082 38.487 -0.060 0.000 1.011 74 N HN 0.247 nan 8.380 nan 0.000 0.463 75 N N -0.407 118.215 118.700 -0.129 0.000 2.741 75 N HA -0.223 4.518 4.740 0.002 0.000 0.250 75 N C -0.781 174.648 175.510 -0.135 0.000 1.115 75 N CA 0.558 53.531 53.050 -0.127 0.000 0.724 75 N CB -1.050 37.389 38.487 -0.080 0.000 1.090 75 N HN 0.453 nan 8.380 nan 0.000 0.558 76 Q N -0.333 119.367 119.800 -0.167 0.000 2.221 76 Q HA 0.461 4.802 4.340 0.002 0.000 0.242 76 Q C 0.883 176.745 176.000 -0.230 0.000 0.940 76 Q CA -0.052 55.666 55.803 -0.142 0.000 0.896 76 Q CB 1.111 29.796 28.738 -0.087 0.000 1.226 76 Q HN 0.357 nan 8.270 nan 0.000 0.463 77 S N -1.017 114.621 115.700 -0.104 0.000 2.556 77 S HA 0.029 4.500 4.470 0.002 0.000 0.216 77 S C 0.420 175.092 174.600 0.120 0.000 0.970 77 S CA -0.443 57.752 58.200 -0.008 0.000 0.912 77 S CB 0.000 63.226 63.200 0.043 0.000 0.790 77 S HN 0.550 nan 8.310 nan 0.000 0.504 78 T N 3.882 118.475 114.554 0.064 0.000 2.849 78 T HA 0.048 4.399 4.350 0.002 0.000 0.289 78 T C 0.123 174.960 174.700 0.228 0.000 1.010 78 T CA 0.617 62.783 62.100 0.111 0.000 1.161 78 T CB 0.138 69.049 68.868 0.072 0.000 0.989 78 T HN 0.406 nan 8.240 nan 0.000 0.523 79 K N 2.485 122.977 120.400 0.153 0.000 2.098 79 K HA 0.387 4.708 4.320 0.002 0.000 0.257 79 K C 0.556 177.232 176.600 0.126 0.000 0.999 79 K CA -0.729 55.633 56.287 0.125 0.000 0.924 79 K CB 0.936 33.474 32.500 0.062 0.000 1.028 79 K HN 0.513 nan 8.250 nan 0.000 0.466 80 I N 1.987 122.635 120.570 0.130 0.000 2.775 80 I HA -0.118 4.053 4.170 0.002 0.000 0.290 80 I C 0.367 176.610 176.117 0.211 0.000 1.203 80 I CA 0.725 62.121 61.300 0.161 0.000 1.433 80 I CB 0.308 38.400 38.000 0.153 0.000 1.354 80 I HN 0.645 nan 8.210 nan 0.000 0.579 81 S N 6.925 122.731 115.700 0.177 0.000 2.541 81 S HA 0.805 5.276 4.470 0.002 0.000 0.271 81 S C -1.004 173.669 174.600 0.123 0.000 1.133 81 S CA -0.996 57.306 58.200 0.170 0.000 0.876 81 S CB 1.852 65.092 63.200 0.067 0.000 1.105 81 S HN 0.479 nan 8.310 nan 0.000 0.470 82 L N 1.229 122.535 121.223 0.138 0.000 2.376 82 L HA 0.607 4.948 4.340 0.002 0.000 0.258 82 L C -0.497 176.354 176.870 -0.032 0.000 1.013 82 L CA -0.952 53.904 54.840 0.027 0.000 0.822 82 L CB 2.393 44.465 42.059 0.022 0.000 1.388 82 L HN 0.779 nan 8.230 nan 0.000 0.413 83 K N 2.303 122.645 120.400 -0.098 0.000 2.297 83 K HA 0.385 4.706 4.320 0.002 0.000 0.286 83 K C -0.556 175.996 176.600 -0.080 0.000 1.053 83 K CA -0.553 55.673 56.287 -0.103 0.000 0.940 83 K CB 0.784 33.197 32.500 -0.145 0.000 1.019 83 K HN 0.417 nan 8.250 nan 0.000 0.475 84 M N 2.855 122.414 119.600 -0.067 0.000 2.245 84 M HA 0.085 4.566 4.480 0.002 0.000 0.292 84 M C 1.910 178.204 176.300 -0.009 0.000 1.176 84 M CA 0.504 55.769 55.300 -0.057 0.000 1.035 84 M CB 0.376 32.938 32.600 -0.064 0.000 1.440 84 M HN 0.848 nan 8.290 nan 0.000 0.494 85 E N 0.940 121.159 120.200 0.032 0.000 2.130 85 E HA -0.226 4.125 4.350 0.002 0.000 0.196 85 E C 0.904 177.529 176.600 0.041 0.000 0.998 85 E CA 2.032 58.469 56.400 0.061 0.000 0.806 85 E CB -1.031 28.726 29.700 0.095 0.000 0.738 85 E HN 0.790 nan 8.360 nan 0.000 0.459 86 D N -2.371 118.044 120.400 0.026 0.000 2.340 86 D HA 0.278 4.919 4.640 0.002 0.000 0.220 86 D C 1.478 177.781 176.300 0.004 0.000 1.039 86 D CA 1.002 55.012 54.000 0.017 0.000 0.866 86 D CB 0.090 40.899 40.800 0.015 0.000 0.913 86 D HN 0.833 nan 8.370 nan 0.000 0.523 87 G N -0.316 108.481 108.800 -0.005 0.000 2.268 87 G HA2 -0.283 3.678 3.960 0.002 0.000 0.240 87 G HA3 -0.283 3.678 3.960 0.002 0.000 0.240 87 G C 0.515 175.396 174.900 -0.032 0.000 1.010 87 G CA 0.229 45.318 45.100 -0.018 0.000 0.618 87 G HN 0.446 nan 8.290 nan 0.000 0.516 88 S N 0.456 116.138 115.700 -0.031 0.000 2.579 88 S HA 0.528 4.999 4.470 0.002 0.000 0.275 88 S C 0.697 175.261 174.600 -0.059 0.000 1.345 88 S CA -0.036 58.140 58.200 -0.041 0.000 1.031 88 S CB 0.725 63.900 63.200 -0.041 0.000 0.892 88 S HN 0.422 nan 8.310 nan 0.000 0.529 89 I N 2.052 122.585 120.570 -0.062 0.000 2.395 89 I HA 0.263 4.434 4.170 0.002 0.000 0.289 89 I C 0.426 176.480 176.117 -0.104 0.000 1.023 89 I CA 0.020 61.277 61.300 -0.072 0.000 1.350 89 I CB 1.371 39.337 38.000 -0.055 0.000 1.409 89 I HN 0.383 nan 8.210 nan 0.000 0.507 90 S N 5.506 121.124 115.700 -0.137 0.000 2.500 90 S HA 0.405 4.876 4.470 0.002 0.000 0.301 90 S C -0.569 173.820 174.600 -0.353 0.000 1.092 90 S CA -0.732 57.293 58.200 -0.292 0.000 1.030 90 S CB 0.994 63.947 63.200 -0.412 0.000 1.031 90 S HN 0.544 nan 8.310 nan 0.000 0.483 91 E N 2.442 122.407 120.200 -0.391 0.000 2.277 91 E HA 0.409 4.760 4.350 0.002 0.000 0.274 91 E C -1.311 174.945 176.600 -0.574 0.000 1.022 91 E CA -0.309 55.920 56.400 -0.286 0.000 0.853 91 E CB 1.034 30.649 29.700 -0.143 0.000 1.086 91 E HN 0.472 nan 8.360 nan 0.000 0.397 92 F N 0.934 120.868 119.950 -0.025 0.000 2.532 92 F HA 0.189 4.717 4.527 0.001 0.000 0.321 92 F C 1.416 177.186 175.800 -0.051 0.000 1.089 92 F CA -0.709 57.279 58.000 -0.020 0.000 0.926 92 F CB 1.572 40.577 39.000 0.008 0.000 1.168 92 F HN 0.374 nan 8.300 nan 0.000 0.459 93 E N 1.018 121.267 120.200 0.081 0.000 2.107 93 E HA -0.024 4.327 4.350 0.002 0.000 0.191 93 E C 0.214 176.749 176.600 -0.108 0.000 0.982 93 E CA 1.122 57.501 56.400 -0.035 0.000 0.809 93 E CB 0.182 29.837 29.700 -0.075 0.000 0.756 93 E HN 0.345 nan 8.360 nan 0.000 0.459 94 K N -0.449 119.883 120.400 -0.112 0.000 2.385 94 K HA 0.673 4.994 4.320 0.002 0.000 0.248 94 K C 0.306 176.865 176.600 -0.068 0.000 0.955 94 K CA -0.467 55.677 56.287 -0.239 0.000 0.816 94 K CB 2.438 34.510 32.500 -0.714 0.000 1.250 94 K HN 0.140 nan 8.250 nan 0.000 0.434 95 G N 0.314 109.086 108.800 -0.048 0.000 2.345 95 G HA2 0.248 4.209 3.960 0.002 0.000 0.285 95 G HA3 0.248 4.209 3.960 0.002 0.000 0.285 95 G C -1.936 173.028 174.900 0.107 0.000 1.297 95 G CA -0.967 44.158 45.100 0.042 0.000 0.875 95 G HN 0.294 nan 8.290 nan 0.000 0.506 96 L N 0.068 121.411 121.223 0.200 0.000 2.362 96 L HA 0.780 5.121 4.340 0.002 0.000 0.271 96 L C 0.448 177.495 176.870 0.295 0.000 1.002 96 L CA -0.786 54.222 54.840 0.280 0.000 0.818 96 L CB 2.443 44.701 42.059 0.332 0.000 1.298 96 L HN 0.942 nan 8.230 nan 0.000 0.420 97 G N 0.059 109.024 108.800 0.276 0.000 2.626 97 G HA2 0.582 4.543 3.960 0.002 0.000 0.304 97 G HA3 0.582 4.543 3.960 0.002 0.000 0.304 97 G C -1.035 174.065 174.900 0.333 0.000 1.385 97 G CA -0.185 45.074 45.100 0.264 0.000 0.957 97 G HN 0.440 nan 8.290 nan 0.000 0.504 98 T N 1.149 115.844 114.554 0.234 0.000 2.838 98 T HA 0.627 4.978 4.350 0.002 0.000 0.292 98 T C -1.030 173.560 174.700 -0.184 0.000 1.113 98 T CA -0.617 61.543 62.100 0.100 0.000 1.008 98 T CB 1.326 70.258 68.868 0.106 0.000 1.259 98 T HN 0.242 nan 8.240 nan 0.000 0.520 99 I N 2.729 123.005 120.570 -0.489 0.000 2.378 99 I HA 0.501 4.672 4.170 0.002 0.000 0.291 99 I C 0.970 176.967 176.117 -0.200 0.000 0.992 99 I CA -0.959 60.098 61.300 -0.404 0.000 1.154 99 I CB 0.735 38.376 38.000 -0.598 0.000 1.315 99 I HN 0.856 nan 8.210 nan 0.000 0.448 100 A N 4.792 127.536 122.820 -0.125 0.000 2.520 100 A HA 0.569 4.890 4.320 0.002 0.000 0.235 100 A C 0.700 178.223 177.584 -0.103 0.000 1.065 100 A CA 0.673 52.658 52.037 -0.088 0.000 0.764 100 A CB 0.112 19.082 19.000 -0.051 0.000 1.002 100 A HN 0.978 nan 8.150 nan 0.000 0.502 101 G N -0.960 107.768 108.800 -0.119 0.000 3.107 101 G HA2 0.490 4.451 3.960 0.002 0.000 0.233 101 G HA3 0.490 4.451 3.960 0.002 0.000 0.233 101 G C -0.341 174.475 174.900 -0.141 0.000 1.168 101 G CA 0.274 45.299 45.100 -0.126 0.000 0.801 101 G HN 0.856 nan 8.290 nan 0.000 0.605 102 S N 2.211 117.823 115.700 -0.146 0.000 2.272 102 S HA 0.440 4.911 4.470 0.002 0.000 0.207 102 S C -2.227 172.287 174.600 -0.143 0.000 1.336 102 S CA -0.642 57.492 58.200 -0.110 0.000 1.259 102 S CB 0.653 63.820 63.200 -0.055 0.000 1.130 102 S HN 0.507 nan 8.310 nan 0.000 0.444 103 P HA 0.404 nan 4.420 nan 0.000 0.280 103 P C -0.320 176.789 177.300 -0.317 0.000 1.272 103 P CA -0.517 62.269 63.100 -0.525 0.000 0.819 103 P CB 0.829 31.886 31.700 -1.071 0.000 1.122 104 S N -0.120 115.419 115.700 -0.268 0.000 2.510 104 S HA 0.322 4.793 4.470 0.002 0.000 0.279 104 S C -0.332 174.156 174.600 -0.187 0.000 1.284 104 S CA -0.010 58.081 58.200 -0.183 0.000 1.059 104 S CB -0.827 62.309 63.200 -0.107 0.000 0.901 104 S HN 0.445 nan 8.310 nan 0.000 0.491 105 T N 6.283 120.729 114.554 -0.180 0.000 2.841 105 T HA 0.489 4.840 4.350 0.002 0.000 0.285 105 T C -0.549 174.028 174.700 -0.206 0.000 0.991 105 T CA -0.420 61.580 62.100 -0.167 0.000 0.966 105 T CB 0.691 69.468 68.868 -0.152 0.000 0.962 105 T HN 0.620 nan 8.240 nan 0.000 0.438 106 I N 2.892 123.339 120.570 -0.204 0.000 2.362 106 I HA 0.404 4.575 4.170 0.002 0.000 0.289 106 I C 0.058 176.047 176.117 -0.212 0.000 0.994 106 I CA -0.592 60.528 61.300 -0.301 0.000 1.158 106 I CB 1.773 39.598 38.000 -0.292 0.000 1.315 106 I HN 0.485 nan 8.210 nan 0.000 0.451 107 T N 5.044 119.441 114.554 -0.262 0.000 2.829 107 T HA 0.555 4.907 4.350 0.002 0.000 0.280 107 T C -1.006 173.538 174.700 -0.261 0.000 0.999 107 T CA -0.500 61.515 62.100 -0.141 0.000 0.983 107 T CB 0.967 69.793 68.868 -0.070 0.000 0.968 107 T HN 0.171 nan 8.240 nan 0.000 0.446 108 Y N 1.021 121.400 120.300 0.132 0.000 2.393 108 Y HA 0.358 4.909 4.550 0.001 0.000 0.341 108 Y C 0.300 176.273 175.900 0.122 0.000 0.988 108 Y CA -1.215 56.990 58.100 0.176 0.000 1.078 108 Y CB 1.241 39.862 38.460 0.268 0.000 1.203 108 Y HN 0.511 nan 8.280 nan 0.000 0.453 109 D N 4.043 124.592 120.400 0.248 0.000 2.358 109 D HA 0.096 4.737 4.640 0.002 0.000 0.258 109 D C 0.474 176.907 176.300 0.222 0.000 1.223 109 D CA 0.283 54.392 54.000 0.182 0.000 0.886 109 D CB 0.577 41.460 40.800 0.138 0.000 1.120 109 D HN 0.643 nan 8.370 nan 0.000 0.482 110 I N 0.704 121.337 120.570 0.105 0.000 4.009 110 I HA 0.192 4.363 4.170 0.002 0.000 0.331 110 I C 0.349 176.411 176.117 -0.091 0.000 1.462 110 I CA -0.671 60.629 61.300 -0.000 0.000 1.117 110 I CB 0.064 37.975 38.000 -0.148 0.000 1.091 110 I HN 0.152 nan 8.210 nan 0.000 0.410 111 S N 1.233 116.912 115.700 -0.035 0.000 2.546 111 S HA 0.369 4.840 4.470 0.002 0.000 0.290 111 S C 1.402 175.946 174.600 -0.093 0.000 1.290 111 S CA 0.362 58.530 58.200 -0.053 0.000 1.069 111 S CB 0.692 63.881 63.200 -0.017 0.000 0.846 111 S HN 1.059 nan 8.310 nan 0.000 0.495 112 G N 2.406 111.141 108.800 -0.108 0.000 2.189 112 G HA2 -0.246 3.715 3.960 0.002 0.000 0.267 112 G HA3 -0.246 3.715 3.960 0.002 0.000 0.267 112 G C 0.811 175.590 174.900 -0.201 0.000 0.975 112 G CA 0.264 45.290 45.100 -0.123 0.000 0.644 112 G HN 1.745 nan 8.290 nan 0.000 0.537 113 A N 0.138 122.768 122.820 -0.317 0.000 2.218 113 A HA 0.564 4.885 4.320 0.002 0.000 0.209 113 A C 2.421 179.749 177.584 -0.427 0.000 1.168 113 A CA 1.610 53.306 52.037 -0.569 0.000 0.804 113 A CB -0.446 17.827 19.000 -1.211 0.000 0.834 113 A HN 2.400 nan 8.150 nan 0.000 0.482 114 G N -0.299 108.342 108.800 -0.266 0.000 2.295 114 G HA2 -0.173 3.788 3.960 0.002 0.000 0.287 114 G HA3 -0.173 3.788 3.960 0.002 0.000 0.287 114 G C 0.066 174.868 174.900 -0.163 0.000 1.055 114 G CA 0.224 45.219 45.100 -0.174 0.000 0.922 114 G HN 0.749 nan 8.290 nan 0.000 0.503 115 V N 0.674 120.468 119.914 -0.200 0.000 2.521 115 V HA 0.432 4.553 4.120 0.002 0.000 0.286 115 V C 1.628 177.693 176.094 -0.048 0.000 1.034 115 V CA 1.094 63.312 62.300 -0.136 0.000 1.045 115 V CB 1.145 32.814 31.823 -0.256 0.000 0.974 115 V HN 0.802 nan 8.190 nan 0.000 0.480 116 T N 1.080 115.643 114.554 0.015 0.000 2.975 116 T HA 0.303 4.654 4.350 0.002 0.000 0.257 116 T C 0.300 175.050 174.700 0.084 0.000 1.003 116 T CA -0.160 61.961 62.100 0.035 0.000 0.932 116 T CB 0.351 69.234 68.868 0.024 0.000 1.087 116 T HN 0.500 nan 8.240 nan 0.000 0.512 117 K N -0.058 120.428 120.400 0.144 0.000 2.546 117 K HA 0.586 4.907 4.320 0.002 0.000 0.264 117 K C -2.401 174.410 176.600 0.352 0.000 0.937 117 K CA -1.052 55.351 56.287 0.192 0.000 0.833 117 K CB 2.299 34.874 32.500 0.126 0.000 1.378 117 K HN 0.078 nan 8.250 nan 0.000 0.432 118 F N 4.162 124.215 119.950 0.173 0.000 2.529 118 F HA 0.611 5.139 4.527 0.001 0.000 0.320 118 F C -2.012 173.836 175.800 0.080 0.000 1.118 118 F CA -0.920 57.181 58.000 0.169 0.000 0.915 118 F CB 1.161 40.258 39.000 0.161 0.000 1.161 118 F HN 0.456 nan 8.300 nan 0.000 0.445 119 F N 4.937 124.312 119.950 -0.958 0.000 2.540 119 F HA 0.733 5.261 4.527 0.001 0.000 0.317 119 F C -1.010 174.105 175.800 -1.142 0.000 1.104 119 F CA -0.248 57.244 58.000 -0.847 0.000 0.913 119 F CB 1.726 40.457 39.000 -0.449 0.000 1.170 119 F HN 0.529 nan 8.300 nan 0.000 0.450 120 S N 3.831 118.498 115.700 -1.721 0.000 2.552 120 S HA 0.497 4.968 4.470 0.002 0.000 0.272 120 S C -1.925 171.992 174.600 -1.139 0.000 1.150 120 S CA -0.494 57.054 58.200 -1.087 0.000 0.849 120 S CB 0.671 63.569 63.200 -0.504 0.000 1.113 120 S HN 0.532 nan 8.310 nan 0.000 0.458 121 Y N 2.229 122.156 120.300 -0.622 0.000 2.301 121 Y HA 0.594 5.145 4.550 0.001 0.000 0.325 121 Y C 0.262 175.976 175.900 -0.310 0.000 1.203 121 Y CA -0.323 57.523 58.100 -0.423 0.000 1.255 121 Y CB 0.809 39.048 38.460 -0.369 0.000 1.232 121 Y HN 0.458 nan 8.280 nan 0.000 0.501 122 L N 2.196 123.386 121.223 -0.057 0.000 2.346 122 L HA 0.940 5.281 4.340 0.002 0.000 0.274 122 L C 0.265 177.058 176.870 -0.129 0.000 1.007 122 L CA -0.653 54.112 54.840 -0.125 0.000 0.818 122 L CB 2.033 44.043 42.059 -0.082 0.000 1.284 122 L HN 0.831 nan 8.230 nan 0.000 0.424 123 G N 1.815 110.508 108.800 -0.179 0.000 2.320 123 G HA2 0.371 4.332 3.960 0.002 0.000 0.296 123 G HA3 0.371 4.332 3.960 0.002 0.000 0.296 123 G C -1.742 173.081 174.900 -0.128 0.000 1.306 123 G CA -0.800 44.210 45.100 -0.150 0.000 0.836 123 G HN 0.368 nan 8.290 nan 0.000 0.517 124 I N 1.135 121.656 120.570 -0.082 0.000 2.331 124 I HA 0.213 4.384 4.170 0.002 0.000 0.292 124 I C 0.104 176.229 176.117 0.014 0.000 0.998 124 I CA -0.384 60.913 61.300 -0.005 0.000 1.267 124 I CB 1.452 39.500 38.000 0.080 0.000 1.386 124 I HN 0.566 nan 8.210 nan 0.000 0.476 125 D N 4.852 125.284 120.400 0.054 0.000 2.449 125 D HA -0.003 4.638 4.640 0.002 0.000 0.236 125 D C 1.270 177.658 176.300 0.146 0.000 1.149 125 D CA -0.105 53.941 54.000 0.078 0.000 0.878 125 D CB 0.902 41.763 40.800 0.102 0.000 1.198 125 D HN 0.300 nan 8.370 nan 0.000 0.446 126 R N 1.532 122.090 120.500 0.097 0.000 2.193 126 R HA -0.093 4.248 4.340 0.002 0.000 0.229 126 R C 2.049 178.516 176.300 0.277 0.000 1.110 126 R CA 0.896 57.084 56.100 0.147 0.000 0.988 126 R CB -1.300 29.029 30.300 0.047 0.000 0.871 126 R HN 0.568 nan 8.270 nan 0.000 0.458 127 S N 0.370 116.181 115.700 0.186 0.000 2.474 127 S HA 0.080 4.551 4.470 0.002 0.000 0.235 127 S C 1.151 175.834 174.600 0.139 0.000 0.997 127 S CA 0.338 58.624 58.200 0.144 0.000 0.949 127 S CB -0.147 63.120 63.200 0.111 0.000 0.766 127 S HN 0.318 nan 8.310 nan 0.000 0.517 128 A N 2.010 124.951 122.820 0.202 0.000 2.406 128 A HA 0.458 4.779 4.320 0.002 0.000 0.243 128 A C 0.148 177.677 177.584 -0.091 0.000 1.082 128 A CA -0.404 51.699 52.037 0.111 0.000 0.786 128 A CB 0.017 19.126 19.000 0.182 0.000 1.029 128 A HN 0.456 nan 8.150 nan 0.000 0.495 129 N N 1.841 120.465 118.700 -0.127 0.000 2.564 129 N HA 0.352 5.093 4.740 0.002 0.000 0.248 129 N C -2.812 172.504 175.510 -0.324 0.000 0.986 129 N CA -1.222 51.681 53.050 -0.246 0.000 0.921 129 N CB 1.777 40.166 38.487 -0.164 0.000 1.136 129 N HN 0.348 nan 8.380 nan 0.000 0.509 130 P HA 0.186 nan 4.420 nan 0.000 0.219 130 P C 1.135 178.280 177.300 -0.259 0.000 1.832 130 P CA -0.321 62.581 63.100 -0.330 0.000 1.014 130 P CB -0.330 31.108 31.700 -0.437 0.000 1.939 131 I N -0.303 120.024 120.570 -0.405 0.000 2.546 131 I HA -0.065 4.106 4.170 0.002 0.000 0.255 131 I C 0.173 176.158 176.117 -0.221 0.000 1.163 131 I CA 0.673 61.740 61.300 -0.388 0.000 1.457 131 I CB -0.523 37.109 38.000 -0.614 0.000 1.092 131 I HN 0.095 nan 8.210 nan 0.000 0.434 132 N N -1.041 117.584 118.700 -0.125 0.000 3.039 132 N HA 0.368 5.109 4.740 0.002 0.000 0.257 132 N C 0.608 176.192 175.510 0.124 0.000 1.497 132 N CA 0.002 53.071 53.050 0.031 0.000 0.861 132 N CB 0.552 39.085 38.487 0.076 0.000 1.479 132 N HN -0.049 nan 8.380 nan 0.000 0.547 133 E N 0.025 120.293 120.200 0.114 0.000 2.055 133 E HA -0.335 4.016 4.350 0.002 0.000 0.209 133 E C 1.424 178.126 176.600 0.170 0.000 1.036 133 E CA 2.699 59.167 56.400 0.113 0.000 0.849 133 E CB -1.767 27.982 29.700 0.082 0.000 0.767 133 E HN 0.745 nan 8.360 nan 0.000 0.461 134 Q N -1.280 118.650 119.800 0.217 0.000 2.389 134 Q HA -0.080 4.261 4.340 0.002 0.000 0.213 134 Q C 0.109 176.249 176.000 0.233 0.000 0.989 134 Q CA 0.896 56.821 55.803 0.203 0.000 0.891 134 Q CB -0.303 28.599 28.738 0.274 0.000 0.923 134 Q HN 0.739 nan 8.270 nan 0.000 0.455 135 Y N -0.661 119.725 120.300 0.144 0.000 2.335 135 Y HA 0.334 4.885 4.550 0.002 0.000 0.323 135 Y C 0.746 176.687 175.900 0.069 0.000 1.224 135 Y CA -0.397 57.784 58.100 0.136 0.000 1.241 135 Y CB 1.216 39.728 38.460 0.086 0.000 1.235 135 Y HN 0.058 nan 8.280 nan 0.000 0.492 136 A N 2.214 125.147 122.820 0.188 0.000 2.667 136 A HA -0.184 4.137 4.320 0.002 0.000 0.298 136 A C -0.710 176.940 177.584 0.110 0.000 1.483 136 A CA 0.454 52.578 52.037 0.146 0.000 0.738 136 A CB -1.687 17.419 19.000 0.176 0.000 1.067 136 A HN 0.418 nan 8.150 nan 0.000 0.451 137 K N 0.041 120.479 120.400 0.064 0.000 2.559 137 K HA 0.553 4.874 4.320 0.002 0.000 0.249 137 K C -0.787 175.821 176.600 0.014 0.000 0.958 137 K CA -0.422 55.889 56.287 0.040 0.000 0.901 137 K CB 1.857 34.375 32.500 0.030 0.000 1.124 137 K HN 0.334 nan 8.250 nan 0.000 0.437 138 V N 3.198 123.121 119.914 0.014 0.000 2.384 138 V HA 0.089 4.210 4.120 0.002 0.000 0.287 138 V C 0.739 176.847 176.094 0.024 0.000 1.020 138 V CA -0.506 61.803 62.300 0.014 0.000 0.850 138 V CB 1.628 33.452 31.823 0.001 0.000 0.987 138 V HN 0.579 nan 8.190 nan 0.000 0.436 139 D N 3.009 123.432 120.400 0.039 0.000 2.117 139 D HA -0.036 4.605 4.640 0.002 0.000 0.197 139 D C 0.783 177.089 176.300 0.010 0.000 0.987 139 D CA 1.484 55.495 54.000 0.018 0.000 0.829 139 D CB 0.230 41.033 40.800 0.005 0.000 0.961 139 D HN 0.773 nan 8.370 nan 0.000 0.460 140 K N -1.461 118.968 120.400 0.047 0.000 2.711 140 K HA 0.459 4.780 4.320 0.002 0.000 0.294 140 K C -1.630 175.074 176.600 0.174 0.000 1.037 140 K CA -0.706 55.608 56.287 0.045 0.000 0.858 140 K CB 0.782 33.241 32.500 -0.069 0.000 1.521 140 K HN -0.144 nan 8.250 nan 0.000 0.386 141 I N 1.053 121.724 120.570 0.167 0.000 2.498 141 I HA 0.329 4.500 4.170 0.002 0.000 0.290 141 I C -0.888 175.394 176.117 0.274 0.000 1.032 141 I CA -0.681 60.771 61.300 0.252 0.000 1.073 141 I CB 2.287 40.406 38.000 0.200 0.000 1.251 141 I HN 0.579 nan 8.210 nan 0.000 0.426 142 E N 4.589 124.978 120.200 0.314 0.000 2.227 142 E HA 0.597 4.948 4.350 0.002 0.000 0.268 142 E C -1.357 175.391 176.600 0.247 0.000 0.907 142 E CA -0.897 55.663 56.400 0.266 0.000 0.786 142 E CB 3.221 33.066 29.700 0.241 0.000 1.191 142 E HN 0.202 nan 8.360 nan 0.000 0.411 143 V N 2.737 122.797 119.914 0.242 0.000 2.370 143 V HA 0.311 4.432 4.120 0.002 0.000 0.283 143 V C -0.462 175.681 176.094 0.082 0.000 1.023 143 V CA -0.688 61.672 62.300 0.099 0.000 0.857 143 V CB 1.416 33.268 31.823 0.048 0.000 0.985 143 V HN 0.385 nan 8.190 nan 0.000 0.443 144 V N 5.582 125.518 119.914 0.036 0.000 2.540 144 V HA 0.571 4.692 4.120 0.002 0.000 0.302 144 V C -0.374 175.733 176.094 0.021 0.000 1.035 144 V CA -0.625 61.701 62.300 0.043 0.000 0.873 144 V CB 2.152 34.004 31.823 0.048 0.000 0.992 144 V HN 0.577 nan 8.190 nan 0.000 0.428 145 V N 3.185 123.115 119.914 0.026 0.000 2.444 145 V HA 0.447 4.568 4.120 0.002 0.000 0.294 145 V C -0.171 175.934 176.094 0.018 0.000 1.022 145 V CA -0.573 61.738 62.300 0.018 0.000 0.850 145 V CB 1.492 33.324 31.823 0.016 0.000 0.992 145 V HN 0.985 nan 8.190 nan 0.000 0.426 146 D N 4.374 124.784 120.400 0.015 0.000 2.701 146 D HA -0.197 4.444 4.640 0.002 0.000 0.235 146 D C 1.342 177.650 176.300 0.015 0.000 1.155 146 D CA 1.893 55.900 54.000 0.013 0.000 0.649 146 D CB -1.069 39.735 40.800 0.008 0.000 1.050 146 D HN 1.418 nan 8.370 nan 0.000 0.425 147 G N -0.620 108.191 108.800 0.019 0.000 2.199 147 G HA2 -0.383 3.578 3.960 0.002 0.000 0.254 147 G HA3 -0.383 3.578 3.960 0.002 0.000 0.254 147 G C 0.377 175.292 174.900 0.024 0.000 0.982 147 G CA 0.632 45.744 45.100 0.020 0.000 0.632 147 G HN 0.626 nan 8.290 nan 0.000 0.529 148 K N 0.873 121.288 120.400 0.025 0.000 2.183 148 K HA 0.577 4.898 4.320 0.002 0.000 0.274 148 K C 0.350 176.974 176.600 0.040 0.000 1.009 148 K CA -0.672 55.632 56.287 0.029 0.000 0.888 148 K CB 1.256 33.771 32.500 0.026 0.000 1.078 148 K HN -0.002 nan 8.250 nan 0.000 0.459 149 V N 7.542 127.480 119.914 0.041 0.000 2.397 149 V HA 0.019 4.140 4.120 0.002 0.000 0.262 149 V C 1.151 177.281 176.094 0.060 0.000 1.047 149 V CA 0.131 62.463 62.300 0.053 0.000 1.003 149 V CB 0.011 31.856 31.823 0.037 0.000 1.037 149 V HN 0.771 nan 8.190 nan 0.000 0.480 150 I N 2.479 123.104 120.570 0.091 0.000 3.783 150 I HA 0.393 4.564 4.170 0.002 0.000 0.310 150 I C 0.243 176.480 176.117 0.200 0.000 1.274 150 I CA 0.271 61.640 61.300 0.115 0.000 1.294 150 I CB 0.221 38.286 38.000 0.108 0.000 1.051 150 I HN 0.500 nan 8.210 nan 0.000 0.435 151 Y N 0.644 120.977 120.300 0.055 0.000 2.436 151 Y HA 0.612 5.163 4.550 0.002 0.000 0.327 151 Y C -1.360 174.584 175.900 0.073 0.000 1.138 151 Y CA -0.762 57.379 58.100 0.069 0.000 1.042 151 Y CB 1.719 40.235 38.460 0.093 0.000 1.302 151 Y HN -0.008 nan 8.280 nan 0.000 0.439 152 S N 2.437 117.727 115.700 -0.684 0.000 2.541 152 S HA 0.305 4.776 4.470 0.002 0.000 0.280 152 S C 0.511 174.770 174.600 -0.568 0.000 1.112 152 S CA 0.006 57.950 58.200 -0.428 0.000 0.925 152 S CB 1.306 64.391 63.200 -0.193 0.000 1.067 152 S HN 0.930 nan 8.310 nan 0.000 0.479 153 T N 2.249 116.691 114.554 -0.186 0.000 3.051 153 T HA -0.042 4.309 4.350 0.002 0.000 0.269 153 T C 1.640 176.382 174.700 0.070 0.000 1.127 153 T CA 0.981 63.098 62.100 0.028 0.000 1.107 153 T CB -0.402 68.546 68.868 0.133 0.000 0.898 153 T HN 0.509 nan 8.240 nan 0.000 0.517 154 I N 2.525 123.071 120.570 -0.040 0.000 2.493 154 I HA -0.044 4.127 4.170 0.002 0.000 0.254 154 I C 1.764 177.856 176.117 -0.042 0.000 1.160 154 I CA 0.869 62.154 61.300 -0.025 0.000 1.445 154 I CB -0.427 37.526 38.000 -0.078 0.000 1.086 154 I HN 0.274 nan 8.210 nan 0.000 0.433 155 N N -0.075 118.571 118.700 -0.090 0.000 2.084 155 N HA -0.257 4.484 4.740 0.002 0.000 0.190 155 N C 1.695 177.139 175.510 -0.110 0.000 1.030 155 N CA 1.411 54.402 53.050 -0.099 0.000 0.849 155 N CB -0.251 38.165 38.487 -0.119 0.000 1.012 155 N HN 0.514 nan 8.380 nan 0.000 0.423 156 Q N -0.285 119.445 119.800 -0.116 0.000 2.384 156 Q HA 0.091 4.432 4.340 0.002 0.000 0.207 156 Q C -0.665 174.881 176.000 -0.757 0.000 0.904 156 Q CA 0.291 55.896 55.803 -0.330 0.000 0.933 156 Q CB 0.480 29.038 28.738 -0.299 0.000 1.077 156 Q HN 0.287 nan 8.270 nan 0.000 0.522 157 F N 1.110 121.046 119.950 -0.023 0.000 2.622 157 F HA 0.382 4.910 4.527 0.002 0.000 0.338 157 F C -1.963 173.820 175.800 -0.027 0.000 1.334 157 F CA -2.021 55.971 58.000 -0.013 0.000 1.179 157 F CB 1.625 40.626 39.000 0.002 0.000 1.471 157 F HN 0.014 nan 8.300 nan 0.000 0.576 158 P HA -0.112 nan 4.420 nan 0.000 0.222 158 P C 0.424 177.746 177.300 0.037 0.000 1.147 158 P CA 1.368 64.479 63.100 0.018 0.000 0.790 158 P CB 0.247 31.934 31.700 -0.022 0.000 0.780 159 N N -0.857 117.884 118.700 0.070 0.000 2.336 159 N HA 0.270 5.011 4.740 0.002 0.000 0.189 159 N C 0.780 176.335 175.510 0.076 0.000 1.113 159 N CA 0.614 53.701 53.050 0.062 0.000 0.858 159 N CB 0.282 38.805 38.487 0.060 0.000 0.970 159 N HN 0.147 nan 8.380 nan 0.000 0.471 160 G N -0.023 108.844 108.800 0.111 0.000 2.592 160 G HA2 -0.133 3.828 3.960 0.002 0.000 0.684 160 G HA3 -0.133 3.828 3.960 0.002 0.000 0.684 160 G C -1.335 173.601 174.900 0.059 0.000 1.291 160 G CA -1.034 44.110 45.100 0.073 0.000 0.891 160 G HN 0.027 nan 8.290 nan 0.000 0.544 161 L N 0.990 122.201 121.223 -0.020 0.000 2.343 161 L HA 0.809 5.150 4.340 0.002 0.000 0.275 161 L C 1.308 178.169 176.870 -0.015 0.000 1.056 161 L CA 0.392 55.175 54.840 -0.095 0.000 0.804 161 L CB 1.870 43.846 42.059 -0.138 0.000 1.203 161 L HN 1.202 nan 8.230 nan 0.000 0.440 162 T N -2.212 112.340 114.554 -0.003 0.000 2.858 162 T HA 0.265 4.616 4.350 0.002 0.000 0.285 162 T C 0.720 175.481 174.700 0.101 0.000 1.052 162 T CA -0.415 61.726 62.100 0.068 0.000 1.009 162 T CB 0.370 69.290 68.868 0.086 0.000 1.241 162 T HN 0.426 nan 8.240 nan 0.000 0.542 163 Y N 0.810 121.119 120.300 0.015 0.000 2.256 163 Y HA 0.005 4.556 4.550 0.002 0.000 0.288 163 Y C 1.994 177.897 175.900 0.004 0.000 1.155 163 Y CA 1.741 59.850 58.100 0.014 0.000 1.203 163 Y CB 0.009 38.489 38.460 0.032 0.000 0.980 163 Y HN 0.616 nan 8.280 nan 0.000 0.530 164 E N -0.197 120.024 120.200 0.036 0.000 2.465 164 E HA 0.105 4.456 4.350 0.002 0.000 0.195 164 E C -0.031 176.548 176.600 -0.035 0.000 1.028 164 E CA 0.118 56.490 56.400 -0.048 0.000 0.899 164 E CB 0.021 29.740 29.700 0.031 0.000 1.032 164 E HN 0.195 nan 8.360 nan 0.000 0.468 165 T N 3.733 118.260 114.554 -0.044 0.000 2.853 165 T HA 0.162 4.513 4.350 0.002 0.000 0.298 165 T C -2.294 172.349 174.700 -0.095 0.000 0.978 165 T CA -1.006 61.055 62.100 -0.066 0.000 1.152 165 T CB 0.766 69.528 68.868 -0.177 0.000 0.914 165 T HN -0.050 nan 8.240 nan 0.000 0.539 166 P HA 0.239 nan 4.420 nan 0.000 0.269 166 P C -0.461 176.809 177.300 -0.051 0.000 1.215 166 P CA -0.433 62.649 63.100 -0.029 0.000 0.780 166 P CB 0.356 32.079 31.700 0.038 0.000 0.898 167 A N 2.701 125.499 122.820 -0.036 0.000 2.531 167 A HA 0.146 4.467 4.320 0.002 0.000 0.236 167 A C 0.164 177.799 177.584 0.085 0.000 1.062 167 A CA 0.257 52.290 52.037 -0.008 0.000 0.760 167 A CB -0.723 18.252 19.000 -0.043 0.000 0.995 167 A HN 0.472 nan 8.150 nan 0.000 0.501 168 I N 2.021 122.633 120.570 0.069 0.000 2.339 168 I HA 0.222 4.393 4.170 0.002 0.000 0.290 168 I C 0.551 176.697 176.117 0.049 0.000 0.994 168 I CA -0.217 61.142 61.300 0.099 0.000 1.191 168 I CB 1.462 39.499 38.000 0.063 0.000 1.343 168 I HN 0.646 nan 8.210 nan 0.000 0.458 169 K N 6.476 126.877 120.400 0.003 0.000 2.284 169 K HA 0.418 4.739 4.320 0.002 0.000 0.287 169 K C -1.144 175.223 176.600 -0.387 0.000 1.081 169 K CA -0.371 55.708 56.287 -0.347 0.000 0.910 169 K CB 0.825 33.210 32.500 -0.192 0.000 1.088 169 K HN 0.384 nan 8.250 nan 0.000 0.478 170 V N 4.205 123.710 119.914 -0.682 0.000 2.370 170 V HA 0.186 4.307 4.120 0.002 0.000 0.283 170 V C -0.649 175.083 176.094 -0.603 0.000 1.023 170 V CA -0.604 61.315 62.300 -0.635 0.000 0.857 170 V CB 1.346 32.760 31.823 -0.682 0.000 0.985 170 V HN 0.795 nan 8.190 nan 0.000 0.443 171 D N 4.818 125.056 120.400 -0.269 0.000 2.386 171 D HA 0.555 5.196 4.640 0.002 0.000 0.247 171 D C -1.171 175.136 176.300 0.011 0.000 1.336 171 D CA -0.156 53.810 54.000 -0.057 0.000 0.976 171 D CB 0.825 41.681 40.800 0.095 0.000 1.257 171 D HN 0.406 nan 8.370 nan 0.000 0.570 172 L N 2.951 124.213 121.223 0.065 0.000 2.410 172 L HA 0.495 4.836 4.340 0.002 0.000 0.270 172 L C 0.147 177.100 176.870 0.139 0.000 0.983 172 L CA -1.027 53.881 54.840 0.114 0.000 0.822 172 L CB 2.151 44.307 42.059 0.161 0.000 1.285 172 L HN 0.296 nan 8.230 nan 0.000 0.409 173 N N 2.498 121.263 118.700 0.109 0.000 2.479 173 N HA 0.320 5.061 4.740 0.002 0.000 0.257 173 N C -0.906 174.666 175.510 0.103 0.000 1.232 173 N CA -0.307 52.801 53.050 0.096 0.000 0.920 173 N CB 0.972 39.500 38.487 0.069 0.000 1.105 173 N HN 0.263 nan 8.380 nan 0.000 0.444 174 I N 2.737 123.360 120.570 0.088 0.000 2.433 174 I HA 0.344 4.515 4.170 0.002 0.000 0.292 174 I C -2.083 174.053 176.117 0.031 0.000 1.001 174 I CA -2.563 58.776 61.300 0.065 0.000 1.119 174 I CB 0.980 39.015 38.000 0.059 0.000 1.289 174 I HN 0.295 nan 8.210 nan 0.000 0.438 175 P HA 0.091 nan 4.420 nan 0.000 0.268 175 P C -0.191 177.105 177.300 -0.007 0.000 1.205 175 P CA -0.277 62.829 63.100 0.010 0.000 0.771 175 P CB 0.328 32.035 31.700 0.011 0.000 0.858 176 E N 2.208 122.402 120.200 -0.009 0.000 2.437 176 E HA -0.072 4.279 4.350 0.002 0.000 0.263 176 E C -0.077 176.507 176.600 -0.026 0.000 1.030 176 E CA -0.367 56.020 56.400 -0.021 0.000 0.934 176 E CB -0.268 29.421 29.700 -0.017 0.000 0.943 176 E HN 0.298 nan 8.360 nan 0.000 0.444 177 N N -0.666 118.011 118.700 -0.039 0.000 2.753 177 N HA -0.213 4.528 4.740 0.002 0.000 0.251 177 N C -0.456 175.032 175.510 -0.037 0.000 1.097 177 N CA 1.200 54.226 53.050 -0.040 0.000 0.786 177 N CB -1.720 36.751 38.487 -0.028 0.000 1.137 177 N HN 0.734 nan 8.380 nan 0.000 0.566 178 A N 0.422 123.217 122.820 -0.041 0.000 2.483 178 A HA 0.247 4.568 4.320 0.002 0.000 0.238 178 A C 1.255 178.814 177.584 -0.043 0.000 1.070 178 A CA 0.488 52.503 52.037 -0.036 0.000 0.770 178 A CB 0.512 19.490 19.000 -0.036 0.000 1.008 178 A HN 0.300 nan 8.150 nan 0.000 0.497 179 K N 0.259 120.645 120.400 -0.022 0.000 2.436 179 K HA 0.158 4.479 4.320 0.002 0.000 0.198 179 K C -0.099 176.508 176.600 0.011 0.000 1.174 179 K CA 0.143 56.423 56.287 -0.011 0.000 0.951 179 K CB 0.483 32.980 32.500 -0.004 0.000 1.040 179 K HN 0.545 nan 8.250 nan 0.000 0.536 180 R N 0.972 121.482 120.500 0.017 0.000 2.621 180 R HA 0.434 4.775 4.340 0.002 0.000 0.284 180 R C -1.476 174.851 176.300 0.046 0.000 0.998 180 R CA -0.608 55.519 56.100 0.045 0.000 0.895 180 R CB 1.993 32.315 30.300 0.036 0.000 1.195 180 R HN 0.026 nan 8.270 nan 0.000 0.450 181 L N 1.811 123.092 121.223 0.096 0.000 2.385 181 L HA 0.469 4.810 4.340 0.002 0.000 0.273 181 L C -0.952 175.993 176.870 0.126 0.000 0.990 181 L CA -0.386 54.507 54.840 0.088 0.000 0.821 181 L CB 2.000 44.114 42.059 0.092 0.000 1.279 181 L HN 0.511 nan 8.230 nan 0.000 0.412 182 Q N 5.244 125.070 119.800 0.043 0.000 2.365 182 Q HA 0.566 4.907 4.340 0.002 0.000 0.269 182 Q C -1.498 174.483 176.000 -0.031 0.000 1.061 182 Q CA -0.746 55.068 55.803 0.018 0.000 0.816 182 Q CB 3.022 31.760 28.738 -0.001 0.000 1.325 182 Q HN 0.589 nan 8.270 nan 0.000 0.446 183 L N 2.445 123.626 121.223 -0.070 0.000 2.280 183 L HA 0.507 4.848 4.340 0.002 0.000 0.287 183 L C -0.468 176.395 176.870 -0.012 0.000 1.023 183 L CA -0.475 54.304 54.840 -0.101 0.000 0.819 183 L CB 0.915 42.715 42.059 -0.432 0.000 1.212 183 L HN 0.367 nan 8.230 nan 0.000 0.420 184 K N 2.595 123.043 120.400 0.079 0.000 2.376 184 K HA 0.525 4.846 4.320 0.002 0.000 0.257 184 K C -0.798 175.841 176.600 0.066 0.000 0.939 184 K CA -0.483 55.800 56.287 -0.006 0.000 0.809 184 K CB 2.230 34.707 32.500 -0.039 0.000 1.121 184 K HN 0.618 nan 8.250 nan 0.000 0.425 185 S N 1.894 117.557 115.700 -0.062 0.000 2.502 185 S HA 0.488 4.959 4.470 0.002 0.000 0.304 185 S C -1.035 173.498 174.600 -0.112 0.000 1.097 185 S CA -0.871 57.352 58.200 0.039 0.000 1.045 185 S CB 0.542 63.776 63.200 0.057 0.000 1.019 185 S HN 0.458 nan 8.310 nan 0.000 0.481 186 Y N 1.173 121.470 120.300 -0.005 0.000 2.334 186 Y HA 0.597 5.148 4.550 0.002 0.000 0.336 186 Y C 1.160 177.035 175.900 -0.041 0.000 0.960 186 Y CA -1.015 57.071 58.100 -0.024 0.000 1.164 186 Y CB 1.704 40.154 38.460 -0.018 0.000 1.155 186 Y HN 0.910 nan 8.280 nan 0.000 0.478 187 A N 2.922 125.773 122.820 0.051 0.000 2.016 187 A HA 0.364 4.685 4.320 0.002 0.000 0.217 187 A C 1.723 179.295 177.584 -0.020 0.000 1.162 187 A CA 1.197 53.226 52.037 -0.013 0.000 0.662 187 A CB -0.921 18.035 19.000 -0.073 0.000 0.812 187 A HN 1.218 nan 8.150 nan 0.000 0.450 188 G N -1.287 107.518 108.800 0.008 0.000 2.509 188 G HA2 -0.366 3.595 3.960 0.002 0.000 0.259 188 G HA3 -0.366 3.595 3.960 0.002 0.000 0.259 188 G C 0.766 175.616 174.900 -0.082 0.000 1.169 188 G CA 1.244 46.328 45.100 -0.026 0.000 0.953 188 G HN 0.813 nan 8.290 nan 0.000 0.563 189 E N 0.156 120.289 120.200 -0.111 0.000 2.110 189 E HA 0.168 4.519 4.350 0.002 0.000 0.193 189 E C 1.163 177.606 176.600 -0.262 0.000 0.988 189 E CA 2.382 58.686 56.400 -0.159 0.000 0.804 189 E CB -0.223 29.388 29.700 -0.150 0.000 0.745 189 E HN 0.972 nan 8.360 nan 0.000 0.458 190 K N -1.839 118.365 120.400 -0.328 0.000 2.532 190 K HA 0.362 4.683 4.320 0.002 0.000 0.265 190 K C 0.681 177.032 176.600 -0.414 0.000 0.948 190 K CA 0.042 56.003 56.287 -0.544 0.000 0.842 190 K CB 1.182 33.069 32.500 -1.022 0.000 1.392 190 K HN 0.342 nan 8.250 nan 0.000 0.436 191 T N -2.773 111.551 114.554 -0.384 0.000 3.129 191 T HA 0.064 4.415 4.350 0.002 0.000 0.251 191 T C 0.487 175.147 174.700 -0.067 0.000 1.117 191 T CA -0.071 61.929 62.100 -0.167 0.000 1.034 191 T CB -0.137 68.679 68.868 -0.087 0.000 0.968 191 T HN 0.511 nan 8.240 nan 0.000 0.526 192 W N 2.098 123.210 121.300 -0.313 0.000 2.322 192 W HA 0.465 5.126 4.660 0.001 0.000 0.328 192 W C 1.543 177.832 176.519 -0.384 0.000 1.395 192 W CA 0.381 57.403 57.345 -0.538 0.000 1.267 192 W CB -1.081 27.670 29.460 -1.181 0.000 1.259 192 W HN 0.515 nan 8.180 nan 0.000 0.560 193 G N 2.631 111.470 108.800 0.066 0.000 2.168 193 G HA2 -0.323 3.638 3.960 0.002 0.000 0.263 193 G HA3 -0.323 3.638 3.960 0.002 0.000 0.263 193 G C 0.221 175.181 174.900 0.099 0.000 0.977 193 G CA 0.202 45.406 45.100 0.174 0.000 0.659 193 G HN 0.464 nan 8.290 nan 0.000 0.533 194 D N 1.771 122.189 120.400 0.031 0.000 2.801 194 D HA 0.252 4.893 4.640 0.002 0.000 0.232 194 D C 0.656 176.944 176.300 -0.021 0.000 1.128 194 D CA 0.117 54.117 54.000 0.000 0.000 1.003 194 D CB 0.170 40.947 40.800 -0.038 0.000 1.110 194 D HN 0.391 nan 8.370 nan 0.000 0.477 195 E N 0.775 120.993 120.200 0.029 0.000 1.852 195 E HA 0.066 4.417 4.350 0.002 0.000 0.276 195 E C 0.018 176.621 176.600 0.005 0.000 1.163 195 E CA -0.176 56.245 56.400 0.036 0.000 1.117 195 E CB 0.639 30.399 29.700 0.099 0.000 1.124 195 E HN 0.065 nan 8.360 nan 0.000 0.458 196 V N 2.934 122.816 119.914 -0.053 0.000 2.508 196 V HA 0.043 4.164 4.120 0.002 0.000 0.281 196 V C 0.540 176.540 176.094 -0.156 0.000 1.041 196 V CA -0.357 61.860 62.300 -0.139 0.000 1.016 196 V CB 0.999 32.705 31.823 -0.195 0.000 0.984 196 V HN 0.282 nan 8.190 nan 0.000 0.478 197 V N 3.347 123.135 119.914 -0.210 0.000 2.628 197 V HA 0.592 4.713 4.120 0.002 0.000 0.306 197 V C -1.110 174.791 176.094 -0.321 0.000 1.045 197 V CA -1.005 61.202 62.300 -0.154 0.000 0.905 197 V CB 1.530 33.331 31.823 -0.035 0.000 0.997 197 V HN 0.625 nan 8.190 nan 0.000 0.436 198 Y N 3.021 123.323 120.300 0.004 0.000 2.700 198 Y HA 0.742 5.293 4.550 0.002 0.000 0.333 198 Y C 0.817 176.667 175.900 -0.083 0.000 1.036 198 Y CA -0.265 57.824 58.100 -0.019 0.000 1.287 198 Y CB 0.989 39.484 38.460 0.060 0.000 1.132 198 Y HN 0.955 nan 8.280 nan 0.000 0.510 199 A N 1.777 124.528 122.820 -0.114 0.000 2.328 199 A HA 0.410 4.731 4.320 0.002 0.000 0.284 199 A C 0.571 178.006 177.584 -0.248 0.000 1.160 199 A CA -0.255 51.580 52.037 -0.336 0.000 0.818 199 A CB 0.057 18.515 19.000 -0.904 0.000 1.087 199 A HN 0.860 nan 8.150 nan 0.000 0.504 200 D N -0.039 120.318 120.400 -0.071 0.000 3.012 200 D HA -0.171 4.470 4.640 0.002 0.000 0.222 200 D C 0.438 176.861 176.300 0.205 0.000 1.167 200 D CA 1.338 55.448 54.000 0.184 0.000 0.854 200 D CB -1.291 39.735 40.800 0.376 0.000 1.107 200 D HN 1.144 nan 8.370 nan 0.000 0.421 201 A N 0.879 123.738 122.820 0.065 0.000 2.548 201 A HA 0.378 4.699 4.320 0.002 0.000 0.247 201 A C 0.667 178.216 177.584 -0.059 0.000 1.067 201 A CA 1.051 53.045 52.037 -0.071 0.000 0.757 201 A CB 0.277 19.280 19.000 0.005 0.000 0.996 201 A HN 0.369 nan 8.150 nan 0.000 0.504 202 K N 1.901 122.160 120.400 -0.235 0.000 2.546 202 K HA 0.667 4.988 4.320 0.002 0.000 0.264 202 K C -1.722 174.744 176.600 -0.224 0.000 0.937 202 K CA -0.779 55.364 56.287 -0.240 0.000 0.833 202 K CB 1.159 33.538 32.500 -0.203 0.000 1.378 202 K HN 0.239 nan 8.250 nan 0.000 0.432 203 F N 0.794 120.764 119.950 0.035 0.000 2.399 203 F HA 0.410 4.938 4.527 0.001 0.000 0.328 203 F C 0.349 176.189 175.800 0.066 0.000 1.084 203 F CA -0.482 57.592 58.000 0.122 0.000 1.053 203 F CB 2.151 41.283 39.000 0.220 0.000 1.209 203 F HN 0.440 nan 8.300 nan 0.000 0.502 204 T N 1.872 116.608 114.554 0.303 0.000 2.797 204 T HA 0.780 5.131 4.350 0.002 0.000 0.279 204 T C -0.723 174.067 174.700 0.151 0.000 0.991 204 T CA -0.621 61.578 62.100 0.165 0.000 0.979 204 T CB 1.303 70.220 68.868 0.082 0.000 0.943 204 T HN 0.745 nan 8.240 nan 0.000 0.444 205 A N 2.344 125.230 122.820 0.109 0.000 2.455 205 A HA 0.574 4.895 4.320 0.002 0.000 0.300 205 A C 0.578 178.150 177.584 -0.020 0.000 1.040 205 A CA -0.829 51.221 52.037 0.022 0.000 0.697 205 A CB 1.371 20.389 19.000 0.030 0.000 1.265 205 A HN 0.789 nan 8.150 nan 0.000 0.407 206 K N 1.128 121.487 120.400 -0.067 0.000 2.305 206 K HA 0.149 4.470 4.320 0.002 0.000 0.199 206 K C 1.076 177.631 176.600 -0.076 0.000 1.047 206 K CA 1.075 57.328 56.287 -0.057 0.000 0.976 206 K CB 0.379 32.845 32.500 -0.057 0.000 0.765 206 K HN 0.757 nan 8.250 nan 0.000 0.474 207 G N 0.250 108.966 108.800 -0.139 0.000 3.209 207 G HA2 0.219 4.180 3.960 0.002 0.000 0.236 207 G HA3 0.219 4.180 3.960 0.002 0.000 0.236 207 G C -1.318 173.473 174.900 -0.183 0.000 1.329 207 G CA -0.586 44.424 45.100 -0.150 0.000 1.015 207 G HN -0.113 nan 8.290 nan 0.000 0.571 208 D N -0.221 120.081 120.400 -0.164 0.000 2.181 208 D HA 0.454 5.096 4.640 0.002 0.000 0.248 208 D C -0.749 175.428 176.300 -0.205 0.000 1.020 208 D CA 0.056 53.999 54.000 -0.094 0.000 0.891 208 D CB 1.929 42.724 40.800 -0.009 0.000 1.187 208 D HN 0.042 nan 8.370 nan 0.000 0.443 209 F N 0.431 120.389 119.950 0.013 0.000 2.371 209 F HA 0.167 4.694 4.527 0.001 0.000 0.329 209 F C 1.132 176.946 175.800 0.024 0.000 1.107 209 F CA -0.689 57.323 58.000 0.021 0.000 1.137 209 F CB 0.738 39.769 39.000 0.052 0.000 1.214 209 F HN -0.032 nan 8.300 nan 0.000 0.536 210 V N 0.000 120.032 119.914 0.197 0.000 2.409 210 V HA 0.000 4.121 4.120 0.002 0.000 0.244 210 V CA 0.000 62.371 62.300 0.119 0.000 1.235 210 V CB 0.000 31.875 31.823 0.086 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556