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 2vno_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 0.000 176.596 176.600 -0.007 0.000 1.382 38 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 38 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 39 S N 1.540 117.238 115.700 -0.003 0.000 2.615 39 S HA 0.847 5.318 4.470 0.002 0.000 0.269 39 S C -0.662 173.943 174.600 0.007 0.000 1.161 39 S CA -0.901 57.301 58.200 0.003 0.000 0.817 39 S CB 1.830 65.034 63.200 0.006 0.000 1.131 39 S HN 0.943 nan 8.310 nan 0.000 0.467 40 R N -0.124 120.390 120.500 0.022 0.000 2.799 40 R HA 0.773 5.114 4.340 0.002 0.000 0.270 40 R C -2.069 174.247 176.300 0.027 0.000 1.010 40 R CA -0.837 55.273 56.100 0.018 0.000 0.916 40 R CB 0.970 31.288 30.300 0.030 0.000 1.228 40 R HN 0.505 nan 8.270 nan 0.000 0.469 41 D N 0.997 121.382 120.400 -0.026 0.000 2.168 41 D HA 0.442 5.083 4.640 0.002 0.000 0.246 41 D C -0.851 175.382 176.300 -0.111 0.000 1.050 41 D CA -0.449 53.508 54.000 -0.073 0.000 0.857 41 D CB 2.286 42.975 40.800 -0.185 0.000 1.169 41 D HN 0.259 nan 8.370 nan 0.000 0.453 42 V N 2.884 122.751 119.914 -0.078 0.000 2.525 42 V HA 0.180 4.301 4.120 0.002 0.000 0.299 42 V C -0.721 175.262 176.094 -0.185 0.000 1.034 42 V CA -0.904 61.342 62.300 -0.090 0.000 0.863 42 V CB 0.864 32.695 31.823 0.013 0.000 0.999 42 V HN 0.389 nan 8.190 nan 0.000 0.423 43 Y N 3.922 124.176 120.300 -0.076 0.000 2.610 43 Y HA 0.109 4.660 4.550 0.001 0.000 0.332 43 Y C 1.203 176.982 175.900 -0.201 0.000 1.201 43 Y CA -0.184 57.845 58.100 -0.118 0.000 1.465 43 Y CB 0.493 38.913 38.460 -0.066 0.000 1.283 43 Y HN 0.504 nan 8.280 nan 0.000 0.563 44 L N 1.711 122.853 121.223 -0.136 0.000 2.127 44 L HA -0.229 4.112 4.340 0.002 0.000 0.211 44 L C 2.231 179.088 176.870 -0.022 0.000 1.089 44 L CA 2.000 56.658 54.840 -0.304 0.000 0.757 44 L CB -1.006 40.772 42.059 -0.468 0.000 0.899 44 L HN 0.778 nan 8.230 nan 0.000 0.434 45 S N -2.169 113.569 115.700 0.062 0.000 2.603 45 S HA -0.066 4.406 4.470 0.002 0.000 0.229 45 S C 1.085 175.704 174.600 0.031 0.000 0.972 45 S CA 0.666 58.911 58.200 0.076 0.000 0.935 45 S CB -0.324 62.897 63.200 0.035 0.000 0.769 45 S HN 0.379 nan 8.310 nan 0.000 0.536 46 D N 0.946 121.370 120.400 0.040 0.000 2.368 46 D HA 0.384 5.025 4.640 0.002 0.000 0.218 46 D C -0.030 176.256 176.300 -0.024 0.000 1.112 46 D CA 0.062 54.072 54.000 0.017 0.000 0.834 46 D CB 0.328 41.166 40.800 0.063 0.000 0.953 46 D HN 0.408 nan 8.370 nan 0.000 0.505 47 L N 0.176 121.389 121.223 -0.017 0.000 2.303 47 L HA 0.386 4.727 4.340 0.002 0.000 0.266 47 L C -0.130 176.749 176.870 0.016 0.000 1.011 47 L CA -1.001 53.844 54.840 0.009 0.000 0.818 47 L CB 1.813 43.893 42.059 0.035 0.000 1.326 47 L HN -0.329 nan 8.230 nan 0.000 0.435 48 D N 0.492 120.876 120.400 -0.027 0.000 2.193 48 D HA 0.271 4.912 4.640 0.002 0.000 0.244 48 D C -0.705 175.515 176.300 -0.134 0.000 1.064 48 D CA -0.186 53.672 54.000 -0.236 0.000 0.845 48 D CB 1.137 41.794 40.800 -0.237 0.000 1.148 48 D HN 0.208 nan 8.370 nan 0.000 0.464 49 W N 1.941 123.158 121.300 -0.137 0.000 2.126 49 W HA 0.294 4.956 4.660 0.004 0.000 0.346 49 W C 0.566 176.954 176.519 -0.219 0.000 1.279 49 W CA -0.832 56.228 57.345 -0.475 0.000 1.259 49 W CB 0.004 29.080 29.460 -0.640 0.000 1.133 49 W HN 0.271 nan 8.180 nan 0.000 0.592 50 L N 1.255 122.532 121.223 0.089 0.000 2.131 50 L HA -0.007 4.335 4.340 0.002 0.000 0.206 50 L C 0.011 176.982 176.870 0.169 0.000 1.087 50 L CA 1.017 55.915 54.840 0.097 0.000 0.767 50 L CB -0.878 41.208 42.059 0.044 0.000 0.917 50 L HN 0.728 nan 8.230 nan 0.000 0.441 51 N N -1.267 117.515 118.700 0.138 0.000 2.745 51 N HA 0.562 5.303 4.740 0.002 0.000 0.256 51 N C -1.188 174.137 175.510 -0.308 0.000 1.268 51 N CA -0.384 52.678 53.050 0.020 0.000 0.887 51 N CB 1.752 40.225 38.487 -0.024 0.000 1.575 51 N HN -0.051 nan 8.380 nan 0.000 0.496 52 A N 0.329 122.889 122.820 -0.434 0.000 2.684 52 A HA 0.619 4.940 4.320 0.002 0.000 0.289 52 A C -0.413 176.964 177.584 -0.345 0.000 1.139 52 A CA -0.470 51.165 52.037 -0.670 0.000 0.793 52 A CB -0.177 17.840 19.000 -1.637 0.000 1.334 52 A HN 0.947 nan 8.150 nan 0.000 0.408 53 T N 0.100 114.501 114.554 -0.257 0.000 2.902 53 T HA 0.816 5.168 4.350 0.002 0.000 0.280 53 T C -0.046 174.552 174.700 -0.170 0.000 0.992 53 T CA -0.101 61.856 62.100 -0.238 0.000 1.015 53 T CB 0.983 69.721 68.868 -0.216 0.000 1.044 53 T HN 1.316 nan 8.240 nan 0.000 0.520 54 H N -2.277 116.720 119.070 -0.122 0.000 2.966 54 H HA 0.671 5.228 4.556 0.002 0.000 0.330 54 H C 0.492 175.719 175.328 -0.169 0.000 1.292 54 H CA -0.886 55.057 56.048 -0.174 0.000 1.127 54 H CB 1.002 30.630 29.762 -0.224 0.000 1.863 54 H HN 0.769 nan 8.280 nan 0.000 0.543 55 G N -0.693 108.116 108.800 0.014 0.000 3.337 55 G HA2 0.028 3.989 3.960 0.002 0.000 0.246 55 G HA3 0.028 3.989 3.960 0.002 0.000 0.246 55 G C -0.280 174.649 174.900 0.048 0.000 1.131 55 G CA -0.009 45.078 45.100 -0.022 0.000 0.773 55 G HN 0.702 nan 8.290 nan 0.000 0.544 56 D N 0.424 120.944 120.400 0.200 0.000 2.372 56 D HA 0.027 4.668 4.640 0.002 0.000 0.243 56 D C 0.275 176.695 176.300 0.200 0.000 1.121 56 D CA -0.299 53.769 54.000 0.113 0.000 0.898 56 D CB 1.133 41.931 40.800 -0.003 0.000 1.202 56 D HN -0.036 nan 8.370 nan 0.000 0.428 57 D N 1.416 121.900 120.400 0.141 0.000 2.219 57 D HA -0.073 4.568 4.640 0.002 0.000 0.205 57 D C 0.232 176.611 176.300 0.133 0.000 0.970 57 D CA 0.925 54.995 54.000 0.117 0.000 0.851 57 D CB 0.157 41.017 40.800 0.100 0.000 0.943 57 D HN 0.301 nan 8.370 nan 0.000 0.488 58 T N 1.590 116.247 114.554 0.171 0.000 2.776 58 T HA 0.134 4.485 4.350 0.002 0.000 0.292 58 T C 1.115 175.958 174.700 0.238 0.000 0.921 58 T CA -0.242 61.955 62.100 0.161 0.000 1.038 58 T CB 1.112 70.060 68.868 0.133 0.000 0.910 58 T HN -0.088 nan 8.240 nan 0.000 0.536 59 K N 1.398 121.902 120.400 0.173 0.000 2.365 59 K HA -0.049 4.273 4.320 0.002 0.000 0.199 59 K C 2.377 179.090 176.600 0.188 0.000 1.045 59 K CA 0.540 56.931 56.287 0.174 0.000 0.962 59 K CB 0.089 32.626 32.500 0.062 0.000 0.759 59 K HN 0.576 nan 8.250 nan 0.000 0.469 60 S N 0.558 116.344 115.700 0.144 0.000 2.474 60 S HA -0.051 4.420 4.470 0.002 0.000 0.235 60 S C 0.631 175.304 174.600 0.122 0.000 0.997 60 S CA 0.365 58.632 58.200 0.112 0.000 0.949 60 S CB -0.127 63.115 63.200 0.069 0.000 0.766 60 S HN 0.110 nan 8.310 nan 0.000 0.517 61 K N 1.530 122.028 120.400 0.163 0.000 2.202 61 K HA 0.524 4.845 4.320 0.002 0.000 0.264 61 K C -0.020 176.681 176.600 0.168 0.000 1.010 61 K CA -0.251 56.067 56.287 0.053 0.000 0.940 61 K CB 0.696 33.199 32.500 0.005 0.000 0.983 61 K HN 0.516 nan 8.250 nan 0.000 0.475 62 I N -2.440 118.101 120.570 -0.048 0.000 2.828 62 I HA 0.318 4.489 4.170 0.002 0.000 0.302 62 I C -0.221 175.927 176.117 0.053 0.000 1.101 62 I CA -1.487 59.905 61.300 0.154 0.000 1.031 62 I CB 1.608 39.734 38.000 0.210 0.000 1.231 62 I HN 0.144 nan 8.210 nan 0.000 0.427 63 V N 3.833 123.920 119.914 0.288 0.000 2.843 63 V HA -0.043 4.078 4.120 0.002 0.000 0.305 63 V C 0.392 176.662 176.094 0.293 0.000 1.120 63 V CA 0.356 62.803 62.300 0.245 0.000 1.254 63 V CB 0.029 31.758 31.823 -0.157 0.000 0.901 63 V HN 0.698 nan 8.190 nan 0.000 0.503 64 Q N 3.550 123.509 119.800 0.265 0.000 2.274 64 Q HA 0.469 4.810 4.340 0.002 0.000 0.260 64 Q C -0.628 175.558 176.000 0.310 0.000 0.974 64 Q CA -0.683 55.266 55.803 0.242 0.000 0.876 64 Q CB 2.163 30.992 28.738 0.151 0.000 1.297 64 Q HN 0.612 nan 8.270 nan 0.000 0.446 65 K N 2.408 122.963 120.400 0.258 0.000 2.240 65 K HA 0.256 4.577 4.320 0.002 0.000 0.271 65 K C -0.213 176.387 176.600 -0.000 0.000 1.018 65 K CA -0.421 55.963 56.287 0.161 0.000 0.874 65 K CB 0.764 33.327 32.500 0.104 0.000 1.098 65 K HN 0.512 nan 8.250 nan 0.000 0.458 66 N N 1.682 120.340 118.700 -0.071 0.000 2.800 66 N HA -0.187 4.554 4.740 0.002 0.000 0.250 66 N C -1.115 174.084 175.510 -0.519 0.000 1.078 66 N CA 1.140 54.029 53.050 -0.268 0.000 0.804 66 N CB -1.602 36.680 38.487 -0.342 0.000 1.135 66 N HN 0.707 nan 8.380 nan 0.000 0.565 67 H N -1.879 117.232 119.070 0.069 0.000 3.016 67 H HA 0.469 5.026 4.556 0.002 0.000 0.362 67 H C -2.487 172.893 175.328 0.087 0.000 1.233 67 H CA -1.421 54.663 56.048 0.061 0.000 1.124 67 H CB 2.088 31.869 29.762 0.031 0.000 1.850 67 H HN -0.167 nan 8.280 nan 0.000 0.549 68 P HA -0.018 nan 4.420 nan 0.000 0.272 68 P C 0.437 177.863 177.300 0.209 0.000 1.240 68 P CA -0.135 63.080 63.100 0.193 0.000 0.791 68 P CB 0.979 32.774 31.700 0.159 0.000 0.978 69 F N 1.156 121.140 119.950 0.057 0.000 2.060 69 F HA -0.204 4.325 4.527 0.002 0.000 0.295 69 F C 2.185 177.984 175.800 -0.002 0.000 1.120 69 F CA 2.328 60.338 58.000 0.017 0.000 1.205 69 F CB -0.899 38.084 39.000 -0.029 0.000 0.986 69 F HN 0.189 nan 8.300 nan 0.000 0.470 70 T N 1.505 116.239 114.554 0.300 0.000 2.674 70 T HA -0.092 4.259 4.350 0.002 0.000 0.265 70 T C -0.575 174.130 174.700 0.009 0.000 1.039 70 T CA 1.929 64.122 62.100 0.156 0.000 1.150 70 T CB -1.385 67.589 68.868 0.176 0.000 0.864 70 T HN 0.171 nan 8.240 nan 0.000 0.427 71 P HA -0.032 nan 4.420 nan 0.000 0.215 71 P C 1.728 178.965 177.300 -0.106 0.000 1.153 71 P CA 1.174 64.260 63.100 -0.022 0.000 0.853 71 P CB -0.511 31.198 31.700 0.016 0.000 0.788 72 G N -0.338 108.397 108.800 -0.109 0.000 2.418 72 G HA2 -0.254 3.708 3.960 0.002 0.000 0.217 72 G HA3 -0.254 3.708 3.960 0.002 0.000 0.217 72 G C 1.603 176.365 174.900 -0.230 0.000 1.158 72 G CA 0.563 45.532 45.100 -0.218 0.000 0.771 72 G HN 0.252 nan 8.290 nan 0.000 0.545 73 N N 0.932 119.469 118.700 -0.273 0.000 2.309 73 N HA -0.066 4.676 4.740 0.002 0.000 0.182 73 N C 1.078 176.490 175.510 -0.164 0.000 1.018 73 N CA 0.481 53.365 53.050 -0.277 0.000 0.876 73 N CB -0.107 38.115 38.487 -0.441 0.000 0.972 73 N HN 0.128 nan 8.380 nan 0.000 0.434 74 N N 1.453 120.073 118.700 -0.134 0.000 2.421 74 N HA 0.008 4.749 4.740 0.002 0.000 0.201 74 N C -0.522 174.931 175.510 -0.096 0.000 1.198 74 N CA 0.067 53.064 53.050 -0.089 0.000 0.838 74 N CB -0.356 38.095 38.487 -0.060 0.000 1.011 74 N HN 0.254 nan 8.380 nan 0.000 0.463 75 N N -0.479 118.144 118.700 -0.129 0.000 2.741 75 N HA -0.214 4.527 4.740 0.002 0.000 0.250 75 N C -0.833 174.596 175.510 -0.135 0.000 1.115 75 N CA 0.522 53.496 53.050 -0.126 0.000 0.724 75 N CB -1.088 37.351 38.487 -0.081 0.000 1.090 75 N HN 0.438 nan 8.380 nan 0.000 0.558 76 Q N -0.385 119.314 119.800 -0.170 0.000 2.215 76 Q HA 0.491 4.832 4.340 0.002 0.000 0.256 76 Q C 0.811 176.672 176.000 -0.231 0.000 0.972 76 Q CA -0.166 55.551 55.803 -0.143 0.000 0.889 76 Q CB 1.195 29.881 28.738 -0.087 0.000 1.281 76 Q HN 0.340 nan 8.270 nan 0.000 0.456 77 S N -1.041 114.600 115.700 -0.099 0.000 2.575 77 S HA 0.016 4.487 4.470 0.002 0.000 0.215 77 S C 0.504 175.186 174.600 0.136 0.000 0.966 77 S CA -0.375 57.825 58.200 -0.001 0.000 0.911 77 S CB -0.055 63.169 63.200 0.041 0.000 0.780 77 S HN 0.557 nan 8.310 nan 0.000 0.514 78 T N 3.824 118.426 114.554 0.081 0.000 2.765 78 T HA 0.043 4.394 4.350 0.002 0.000 0.275 78 T C 0.137 174.971 174.700 0.224 0.000 1.007 78 T CA 0.652 62.822 62.100 0.117 0.000 1.175 78 T CB 0.070 68.983 68.868 0.075 0.000 0.993 78 T HN 0.407 nan 8.240 nan 0.000 0.510 79 K N 2.534 123.020 120.400 0.143 0.000 2.126 79 K HA 0.382 4.703 4.320 0.002 0.000 0.257 79 K C 0.604 177.271 176.600 0.112 0.000 1.007 79 K CA -0.692 55.660 56.287 0.108 0.000 0.928 79 K CB 0.784 33.313 32.500 0.049 0.000 1.013 79 K HN 0.514 nan 8.250 nan 0.000 0.473 80 I N 2.070 122.709 120.570 0.115 0.000 2.775 80 I HA -0.132 4.039 4.170 0.002 0.000 0.290 80 I C 0.316 176.549 176.117 0.192 0.000 1.203 80 I CA 0.745 62.133 61.300 0.147 0.000 1.433 80 I CB 0.189 38.276 38.000 0.145 0.000 1.354 80 I HN 0.637 nan 8.210 nan 0.000 0.579 81 S N 7.003 122.798 115.700 0.159 0.000 2.546 81 S HA 0.827 5.298 4.470 0.002 0.000 0.274 81 S C -0.972 173.691 174.600 0.105 0.000 1.121 81 S CA -0.997 57.291 58.200 0.147 0.000 0.887 81 S CB 2.001 65.231 63.200 0.050 0.000 1.094 81 S HN 0.480 nan 8.310 nan 0.000 0.474 82 L N 1.184 122.474 121.223 0.111 0.000 2.393 82 L HA 0.583 4.925 4.340 0.002 0.000 0.260 82 L C -0.524 176.316 176.870 -0.050 0.000 1.002 82 L CA -0.907 53.937 54.840 0.007 0.000 0.818 82 L CB 2.463 44.522 42.059 -0.001 0.000 1.369 82 L HN 0.793 nan 8.230 nan 0.000 0.412 83 K N 2.691 123.022 120.400 -0.115 0.000 2.339 83 K HA 0.342 4.664 4.320 0.002 0.000 0.286 83 K C -0.395 176.153 176.600 -0.087 0.000 1.050 83 K CA -0.507 55.712 56.287 -0.113 0.000 0.956 83 K CB 0.706 33.113 32.500 -0.155 0.000 0.990 83 K HN 0.422 nan 8.250 nan 0.000 0.475 84 M N 2.940 122.498 119.600 -0.070 0.000 2.114 84 M HA 0.064 4.545 4.480 0.002 0.000 0.280 84 M C 1.922 178.219 176.300 -0.004 0.000 1.209 84 M CA 0.596 55.864 55.300 -0.053 0.000 1.044 84 M CB 0.241 32.809 32.600 -0.054 0.000 1.404 84 M HN 0.839 nan 8.290 nan 0.000 0.499 85 E N 0.915 121.138 120.200 0.038 0.000 2.118 85 E HA -0.216 4.135 4.350 0.002 0.000 0.195 85 E C 0.957 177.583 176.600 0.042 0.000 0.992 85 E CA 1.945 58.383 56.400 0.063 0.000 0.804 85 E CB -1.032 28.724 29.700 0.094 0.000 0.741 85 E HN 0.800 nan 8.360 nan 0.000 0.458 86 D N -2.397 118.020 120.400 0.029 0.000 2.349 86 D HA 0.262 4.903 4.640 0.002 0.000 0.224 86 D C 1.496 177.801 176.300 0.007 0.000 1.029 86 D CA 1.114 55.126 54.000 0.020 0.000 0.879 86 D CB 0.166 40.976 40.800 0.017 0.000 0.906 86 D HN 0.843 nan 8.370 nan 0.000 0.528 87 G N -0.595 108.203 108.800 -0.003 0.000 2.232 87 G HA2 -0.252 3.709 3.960 0.002 0.000 0.226 87 G HA3 -0.252 3.709 3.960 0.002 0.000 0.226 87 G C 0.456 175.337 174.900 -0.031 0.000 0.996 87 G CA 0.143 45.233 45.100 -0.016 0.000 0.626 87 G HN 0.425 nan 8.290 nan 0.000 0.509 88 S N 0.430 116.111 115.700 -0.030 0.000 2.585 88 S HA 0.583 5.054 4.470 0.002 0.000 0.273 88 S C 0.596 175.160 174.600 -0.060 0.000 1.339 88 S CA -0.058 58.117 58.200 -0.041 0.000 1.028 88 S CB 0.912 64.088 63.200 -0.040 0.000 0.906 88 S HN 0.415 nan 8.310 nan 0.000 0.528 89 I N 1.944 122.475 120.570 -0.065 0.000 2.342 89 I HA 0.275 4.446 4.170 0.002 0.000 0.291 89 I C 0.394 176.445 176.117 -0.110 0.000 1.010 89 I CA -0.005 61.249 61.300 -0.077 0.000 1.308 89 I CB 1.371 39.334 38.000 -0.060 0.000 1.400 89 I HN 0.385 nan 8.210 nan 0.000 0.488 90 S N 5.481 121.091 115.700 -0.148 0.000 2.482 90 S HA 0.406 4.877 4.470 0.002 0.000 0.303 90 S C -0.529 173.848 174.600 -0.372 0.000 1.091 90 S CA -0.707 57.306 58.200 -0.311 0.000 1.057 90 S CB 0.999 63.937 63.200 -0.436 0.000 1.031 90 S HN 0.548 nan 8.310 nan 0.000 0.485 91 E N 2.388 122.344 120.200 -0.408 0.000 2.277 91 E HA 0.408 4.760 4.350 0.002 0.000 0.274 91 E C -1.315 174.935 176.600 -0.583 0.000 1.022 91 E CA -0.288 55.933 56.400 -0.298 0.000 0.853 91 E CB 1.011 30.622 29.700 -0.148 0.000 1.086 91 E HN 0.470 nan 8.360 nan 0.000 0.397 92 F N 0.946 120.879 119.950 -0.028 0.000 2.532 92 F HA 0.195 4.723 4.527 0.002 0.000 0.321 92 F C 1.416 177.183 175.800 -0.054 0.000 1.089 92 F CA -0.706 57.282 58.000 -0.020 0.000 0.926 92 F CB 1.565 40.571 39.000 0.010 0.000 1.168 92 F HN 0.385 nan 8.300 nan 0.000 0.459 93 E N 0.950 121.196 120.200 0.077 0.000 2.107 93 E HA -0.022 4.329 4.350 0.002 0.000 0.191 93 E C 0.255 176.787 176.600 -0.113 0.000 0.982 93 E CA 1.091 57.466 56.400 -0.041 0.000 0.809 93 E CB 0.187 29.838 29.700 -0.081 0.000 0.756 93 E HN 0.341 nan 8.360 nan 0.000 0.459 94 K N -0.357 119.971 120.400 -0.121 0.000 2.340 94 K HA 0.665 4.986 4.320 0.002 0.000 0.244 94 K C 0.370 176.931 176.600 -0.066 0.000 0.973 94 K CA -0.452 55.691 56.287 -0.241 0.000 0.828 94 K CB 2.317 34.390 32.500 -0.711 0.000 1.226 94 K HN 0.147 nan 8.250 nan 0.000 0.437 95 G N 0.111 108.886 108.800 -0.042 0.000 2.351 95 G HA2 0.244 4.205 3.960 0.002 0.000 0.279 95 G HA3 0.244 4.205 3.960 0.002 0.000 0.279 95 G C -1.954 173.016 174.900 0.117 0.000 1.297 95 G CA -0.952 44.178 45.100 0.051 0.000 0.886 95 G HN 0.304 nan 8.290 nan 0.000 0.493 96 L N 0.059 121.407 121.223 0.208 0.000 2.401 96 L HA 0.764 5.105 4.340 0.002 0.000 0.266 96 L C 0.345 177.394 176.870 0.299 0.000 0.991 96 L CA -0.728 54.290 54.840 0.297 0.000 0.818 96 L CB 2.518 44.803 42.059 0.376 0.000 1.321 96 L HN 0.991 nan 8.230 nan 0.000 0.413 97 G N 0.055 109.023 108.800 0.280 0.000 2.544 97 G HA2 0.600 4.561 3.960 0.002 0.000 0.313 97 G HA3 0.600 4.561 3.960 0.002 0.000 0.313 97 G C -1.043 174.059 174.900 0.335 0.000 1.316 97 G CA -0.204 45.052 45.100 0.260 0.000 0.944 97 G HN 0.438 nan 8.290 nan 0.000 0.489 98 T N 0.927 115.620 114.554 0.232 0.000 2.838 98 T HA 0.642 4.993 4.350 0.002 0.000 0.292 98 T C -1.011 173.577 174.700 -0.186 0.000 1.113 98 T CA -0.641 61.525 62.100 0.109 0.000 1.008 98 T CB 1.308 70.245 68.868 0.114 0.000 1.259 98 T HN 0.244 nan 8.240 nan 0.000 0.520 99 I N 2.586 122.861 120.570 -0.492 0.000 2.378 99 I HA 0.502 4.674 4.170 0.002 0.000 0.291 99 I C 0.953 176.953 176.117 -0.194 0.000 0.992 99 I CA -0.973 60.084 61.300 -0.405 0.000 1.154 99 I CB 0.763 38.403 38.000 -0.601 0.000 1.315 99 I HN 0.862 nan 8.210 nan 0.000 0.448 100 A N 4.737 127.483 122.820 -0.123 0.000 2.520 100 A HA 0.556 4.877 4.320 0.002 0.000 0.235 100 A C 0.700 178.223 177.584 -0.102 0.000 1.065 100 A CA 0.699 52.685 52.037 -0.086 0.000 0.764 100 A CB 0.087 19.057 19.000 -0.050 0.000 1.002 100 A HN 0.989 nan 8.150 nan 0.000 0.502 101 G N -0.875 107.852 108.800 -0.122 0.000 3.107 101 G HA2 0.492 4.453 3.960 0.002 0.000 0.233 101 G HA3 0.492 4.453 3.960 0.002 0.000 0.233 101 G C -0.310 174.500 174.900 -0.149 0.000 1.168 101 G CA 0.292 45.315 45.100 -0.129 0.000 0.801 101 G HN 0.875 nan 8.290 nan 0.000 0.605 102 S N 2.261 117.869 115.700 -0.153 0.000 2.384 102 S HA 0.424 4.896 4.470 0.002 0.000 0.227 102 S C -2.162 172.345 174.600 -0.155 0.000 1.257 102 S CA -0.636 57.491 58.200 -0.123 0.000 1.249 102 S CB 0.673 63.835 63.200 -0.063 0.000 1.018 102 S HN 0.542 nan 8.310 nan 0.000 0.478 103 P HA 0.434 nan 4.420 nan 0.000 0.283 103 P C -0.462 176.648 177.300 -0.317 0.000 1.278 103 P CA -0.529 62.253 63.100 -0.529 0.000 0.834 103 P CB 0.933 32.002 31.700 -1.051 0.000 1.150 104 S N -0.242 115.296 115.700 -0.271 0.000 2.474 104 S HA 0.363 4.834 4.470 0.002 0.000 0.276 104 S C -0.347 174.153 174.600 -0.167 0.000 1.227 104 S CA -0.185 57.908 58.200 -0.179 0.000 1.050 104 S CB -0.768 62.367 63.200 -0.108 0.000 0.939 104 S HN 0.420 nan 8.310 nan 0.000 0.490 105 T N 6.280 120.732 114.554 -0.169 0.000 2.812 105 T HA 0.516 4.867 4.350 0.002 0.000 0.282 105 T C -0.501 174.082 174.700 -0.194 0.000 0.990 105 T CA -0.421 61.585 62.100 -0.156 0.000 0.960 105 T CB 0.676 69.459 68.868 -0.143 0.000 0.948 105 T HN 0.656 nan 8.240 nan 0.000 0.438 106 I N 2.830 123.286 120.570 -0.190 0.000 2.389 106 I HA 0.391 4.563 4.170 0.002 0.000 0.288 106 I C 0.036 176.041 176.117 -0.186 0.000 0.999 106 I CA -0.599 60.532 61.300 -0.281 0.000 1.129 106 I CB 1.880 39.716 38.000 -0.274 0.000 1.288 106 I HN 0.484 nan 8.210 nan 0.000 0.444 107 T N 5.015 119.421 114.554 -0.248 0.000 2.807 107 T HA 0.564 4.915 4.350 0.002 0.000 0.279 107 T C -0.986 173.566 174.700 -0.246 0.000 0.993 107 T CA -0.502 61.525 62.100 -0.122 0.000 0.970 107 T CB 0.889 69.719 68.868 -0.063 0.000 0.950 107 T HN 0.176 nan 8.240 nan 0.000 0.441 108 Y N 1.018 121.403 120.300 0.141 0.000 2.393 108 Y HA 0.384 4.935 4.550 0.001 0.000 0.341 108 Y C 0.221 176.200 175.900 0.131 0.000 0.988 108 Y CA -1.226 56.989 58.100 0.191 0.000 1.078 108 Y CB 1.320 39.959 38.460 0.298 0.000 1.203 108 Y HN 0.500 nan 8.280 nan 0.000 0.453 109 D N 4.046 124.604 120.400 0.264 0.000 2.352 109 D HA 0.132 4.773 4.640 0.002 0.000 0.245 109 D C 0.405 176.829 176.300 0.208 0.000 1.224 109 D CA -0.019 54.089 54.000 0.181 0.000 0.879 109 D CB 0.466 41.349 40.800 0.139 0.000 1.057 109 D HN 0.624 nan 8.370 nan 0.000 0.491 110 I N 0.889 121.518 120.570 0.098 0.000 3.941 110 I HA 0.199 4.370 4.170 0.002 0.000 0.335 110 I C 0.370 176.425 176.117 -0.104 0.000 1.402 110 I CA -0.673 60.619 61.300 -0.012 0.000 1.112 110 I CB -0.060 37.841 38.000 -0.165 0.000 1.043 110 I HN 0.139 nan 8.210 nan 0.000 0.395 111 S N 1.060 116.734 115.700 -0.043 0.000 2.537 111 S HA 0.441 4.912 4.470 0.002 0.000 0.286 111 S C 1.358 175.897 174.600 -0.102 0.000 1.299 111 S CA 0.268 58.432 58.200 -0.061 0.000 1.067 111 S CB 0.850 64.036 63.200 -0.023 0.000 0.864 111 S HN 0.973 nan 8.310 nan 0.000 0.494 112 G N 2.462 111.192 108.800 -0.116 0.000 2.212 112 G HA2 -0.261 3.700 3.960 0.002 0.000 0.266 112 G HA3 -0.261 3.700 3.960 0.002 0.000 0.266 112 G C 0.861 175.634 174.900 -0.211 0.000 0.978 112 G CA 0.225 45.246 45.100 -0.132 0.000 0.632 112 G HN 1.728 nan 8.290 nan 0.000 0.537 113 A N 0.405 123.026 122.820 -0.331 0.000 2.208 113 A HA 0.547 4.868 4.320 0.002 0.000 0.209 113 A C 2.434 179.770 177.584 -0.412 0.000 1.161 113 A CA 1.613 53.309 52.037 -0.569 0.000 0.782 113 A CB -0.573 17.697 19.000 -1.216 0.000 0.816 113 A HN 2.416 nan 8.150 nan 0.000 0.477 114 G N -0.206 108.439 108.800 -0.259 0.000 2.338 114 G HA2 -0.177 3.784 3.960 0.002 0.000 0.296 114 G HA3 -0.177 3.784 3.960 0.002 0.000 0.296 114 G C 0.094 174.902 174.900 -0.154 0.000 1.040 114 G CA 0.262 45.262 45.100 -0.167 0.000 1.004 114 G HN 0.738 nan 8.290 nan 0.000 0.509 115 V N 0.601 120.401 119.914 -0.189 0.000 2.529 115 V HA 0.375 4.496 4.120 0.002 0.000 0.292 115 V C 1.668 177.740 176.094 -0.036 0.000 1.028 115 V CA 1.190 63.418 62.300 -0.120 0.000 1.074 115 V CB 1.073 32.755 31.823 -0.236 0.000 0.958 115 V HN 0.828 nan 8.190 nan 0.000 0.481 116 T N 1.094 115.663 114.554 0.025 0.000 2.975 116 T HA 0.304 4.655 4.350 0.002 0.000 0.257 116 T C 0.290 175.045 174.700 0.092 0.000 1.003 116 T CA -0.173 61.952 62.100 0.042 0.000 0.932 116 T CB 0.336 69.221 68.868 0.028 0.000 1.087 116 T HN 0.503 nan 8.240 nan 0.000 0.512 117 K N -0.018 120.473 120.400 0.153 0.000 2.546 117 K HA 0.576 4.897 4.320 0.002 0.000 0.264 117 K C -2.412 174.399 176.600 0.353 0.000 0.937 117 K CA -1.020 55.386 56.287 0.197 0.000 0.833 117 K CB 2.274 34.851 32.500 0.128 0.000 1.378 117 K HN 0.084 nan 8.250 nan 0.000 0.432 118 F N 4.524 124.579 119.950 0.175 0.000 2.518 118 F HA 0.585 5.113 4.527 0.002 0.000 0.323 118 F C -1.921 173.927 175.800 0.080 0.000 1.129 118 F CA -0.881 57.216 58.000 0.161 0.000 0.920 118 F CB 1.029 40.123 39.000 0.157 0.000 1.160 118 F HN 0.456 nan 8.300 nan 0.000 0.440 119 F N 5.018 124.436 119.950 -0.887 0.000 2.540 119 F HA 0.741 5.269 4.527 0.002 0.000 0.317 119 F C -0.939 174.168 175.800 -1.155 0.000 1.104 119 F CA -0.264 57.245 58.000 -0.818 0.000 0.913 119 F CB 1.732 40.456 39.000 -0.459 0.000 1.170 119 F HN 0.494 nan 8.300 nan 0.000 0.450 120 S N 3.649 118.360 115.700 -1.648 0.000 2.552 120 S HA 0.504 4.975 4.470 0.002 0.000 0.272 120 S C -1.897 172.024 174.600 -1.132 0.000 1.150 120 S CA -0.492 57.054 58.200 -1.091 0.000 0.849 120 S CB 0.670 63.554 63.200 -0.528 0.000 1.113 120 S HN 0.530 nan 8.310 nan 0.000 0.458 121 Y N 2.068 121.990 120.300 -0.631 0.000 2.301 121 Y HA 0.616 5.167 4.550 0.002 0.000 0.325 121 Y C 0.221 175.943 175.900 -0.296 0.000 1.203 121 Y CA -0.452 57.391 58.100 -0.427 0.000 1.255 121 Y CB 0.826 39.051 38.460 -0.392 0.000 1.232 121 Y HN 0.442 nan 8.280 nan 0.000 0.501 122 L N 2.129 123.331 121.223 -0.035 0.000 2.365 122 L HA 0.905 5.246 4.340 0.002 0.000 0.273 122 L C 0.189 176.999 176.870 -0.101 0.000 1.000 122 L CA -0.595 54.188 54.840 -0.095 0.000 0.819 122 L CB 1.938 43.977 42.059 -0.033 0.000 1.284 122 L HN 0.844 nan 8.230 nan 0.000 0.418 123 G N 2.312 111.016 108.800 -0.160 0.000 2.342 123 G HA2 0.407 4.368 3.960 0.002 0.000 0.297 123 G HA3 0.407 4.368 3.960 0.002 0.000 0.297 123 G C -1.674 173.147 174.900 -0.131 0.000 1.313 123 G CA -0.772 44.243 45.100 -0.142 0.000 0.830 123 G HN 0.361 nan 8.290 nan 0.000 0.506 124 I N 1.117 121.630 120.570 -0.096 0.000 2.342 124 I HA 0.197 4.368 4.170 0.002 0.000 0.291 124 I C 0.097 176.205 176.117 -0.015 0.000 1.010 124 I CA -0.340 60.944 61.300 -0.027 0.000 1.308 124 I CB 1.405 39.434 38.000 0.048 0.000 1.400 124 I HN 0.545 nan 8.210 nan 0.000 0.488 125 D N 5.026 125.446 120.400 0.033 0.000 2.472 125 D HA -0.009 4.632 4.640 0.002 0.000 0.237 125 D C 1.275 177.645 176.300 0.116 0.000 1.141 125 D CA -0.121 53.914 54.000 0.059 0.000 0.875 125 D CB 0.880 41.734 40.800 0.091 0.000 1.192 125 D HN 0.295 nan 8.370 nan 0.000 0.450 126 R N 1.766 122.303 120.500 0.062 0.000 2.200 126 R HA -0.110 4.231 4.340 0.002 0.000 0.234 126 R C 2.074 178.533 176.300 0.265 0.000 1.127 126 R CA 0.962 57.128 56.100 0.110 0.000 0.989 126 R CB -1.317 29.001 30.300 0.030 0.000 0.869 126 R HN 0.586 nan 8.270 nan 0.000 0.459 127 S N 0.430 116.238 115.700 0.181 0.000 2.442 127 S HA 0.055 4.526 4.470 0.002 0.000 0.236 127 S C 1.169 175.858 174.600 0.148 0.000 1.007 127 S CA 0.382 58.669 58.200 0.145 0.000 0.965 127 S CB -0.168 63.099 63.200 0.112 0.000 0.773 127 S HN 0.330 nan 8.310 nan 0.000 0.504 128 A N 2.092 125.043 122.820 0.217 0.000 2.507 128 A HA 0.405 4.726 4.320 0.002 0.000 0.235 128 A C 0.127 177.677 177.584 -0.056 0.000 1.070 128 A CA -0.266 51.856 52.037 0.142 0.000 0.768 128 A CB -0.039 19.093 19.000 0.220 0.000 1.011 128 A HN 0.494 nan 8.150 nan 0.000 0.502 129 N N 2.146 120.783 118.700 -0.105 0.000 2.564 129 N HA 0.345 5.086 4.740 0.002 0.000 0.248 129 N C -2.794 172.533 175.510 -0.305 0.000 0.986 129 N CA -1.234 51.676 53.050 -0.233 0.000 0.921 129 N CB 1.773 40.172 38.487 -0.146 0.000 1.136 129 N HN 0.385 nan 8.380 nan 0.000 0.509 130 P HA 0.168 nan 4.420 nan 0.000 0.219 130 P C 1.180 178.322 177.300 -0.263 0.000 1.832 130 P CA -0.322 62.582 63.100 -0.326 0.000 1.014 130 P CB -0.291 31.124 31.700 -0.474 0.000 1.939 131 I N -0.095 120.234 120.570 -0.401 0.000 2.493 131 I HA -0.103 4.068 4.170 0.002 0.000 0.254 131 I C 0.041 176.028 176.117 -0.216 0.000 1.160 131 I CA 0.781 61.851 61.300 -0.384 0.000 1.445 131 I CB -0.461 37.195 38.000 -0.574 0.000 1.086 131 I HN 0.097 nan 8.210 nan 0.000 0.433 132 N N -0.943 117.688 118.700 -0.114 0.000 3.039 132 N HA 0.329 5.070 4.740 0.002 0.000 0.257 132 N C 0.447 176.032 175.510 0.125 0.000 1.497 132 N CA -0.002 53.068 53.050 0.035 0.000 0.861 132 N CB 0.556 39.091 38.487 0.080 0.000 1.479 132 N HN -0.058 nan 8.380 nan 0.000 0.547 133 E N -0.810 119.457 120.200 0.112 0.000 2.401 133 E HA -0.151 4.201 4.350 0.002 0.000 0.199 133 E C 1.231 177.916 176.600 0.141 0.000 1.023 133 E CA 1.455 57.920 56.400 0.107 0.000 0.859 133 E CB -0.920 28.823 29.700 0.073 0.000 0.780 133 E HN 0.655 nan 8.360 nan 0.000 0.523 134 Q N -1.647 118.289 119.800 0.226 0.000 2.389 134 Q HA 0.124 4.465 4.340 0.002 0.000 0.204 134 Q C -0.084 176.051 176.000 0.224 0.000 0.944 134 Q CA 0.102 56.026 55.803 0.201 0.000 0.908 134 Q CB 0.191 29.090 28.738 0.268 0.000 1.002 134 Q HN 0.719 nan 8.270 nan 0.000 0.493 135 Y N -0.029 120.358 120.300 0.146 0.000 2.335 135 Y HA 0.358 4.909 4.550 0.002 0.000 0.323 135 Y C 0.654 176.598 175.900 0.073 0.000 1.224 135 Y CA -0.477 57.709 58.100 0.143 0.000 1.241 135 Y CB 1.275 39.789 38.460 0.091 0.000 1.235 135 Y HN 0.072 nan 8.280 nan 0.000 0.492 136 A N 2.404 125.338 122.820 0.190 0.000 2.519 136 A HA -0.183 4.139 4.320 0.002 0.000 0.297 136 A C -0.737 176.911 177.584 0.106 0.000 1.472 136 A CA 0.485 52.610 52.037 0.147 0.000 0.739 136 A CB -1.610 17.503 19.000 0.188 0.000 1.096 136 A HN 0.428 nan 8.150 nan 0.000 0.414 137 K N 0.025 120.459 120.400 0.056 0.000 2.604 137 K HA 0.545 4.867 4.320 0.002 0.000 0.247 137 K C -0.883 175.720 176.600 0.005 0.000 0.956 137 K CA -0.418 55.887 56.287 0.030 0.000 0.896 137 K CB 1.895 34.409 32.500 0.024 0.000 1.131 137 K HN 0.361 nan 8.250 nan 0.000 0.440 138 V N 3.150 123.067 119.914 0.005 0.000 2.384 138 V HA 0.095 4.216 4.120 0.002 0.000 0.287 138 V C 0.753 176.860 176.094 0.022 0.000 1.020 138 V CA -0.521 61.786 62.300 0.010 0.000 0.850 138 V CB 1.679 33.502 31.823 0.001 0.000 0.987 138 V HN 0.578 nan 8.190 nan 0.000 0.436 139 D N 3.055 123.479 120.400 0.040 0.000 2.097 139 D HA -0.055 4.586 4.640 0.002 0.000 0.195 139 D C 0.772 177.082 176.300 0.018 0.000 0.989 139 D CA 1.603 55.617 54.000 0.023 0.000 0.827 139 D CB 0.210 41.020 40.800 0.018 0.000 0.966 139 D HN 0.782 nan 8.370 nan 0.000 0.456 140 K N -1.584 118.849 120.400 0.056 0.000 2.685 140 K HA 0.493 4.814 4.320 0.002 0.000 0.290 140 K C -1.620 175.089 176.600 0.181 0.000 1.018 140 K CA -0.711 55.607 56.287 0.053 0.000 0.860 140 K CB 0.872 33.326 32.500 -0.076 0.000 1.498 140 K HN -0.139 nan 8.250 nan 0.000 0.390 141 I N 1.043 121.720 120.570 0.178 0.000 2.498 141 I HA 0.344 4.515 4.170 0.002 0.000 0.290 141 I C -0.916 175.364 176.117 0.271 0.000 1.032 141 I CA -0.727 60.731 61.300 0.265 0.000 1.073 141 I CB 2.289 40.426 38.000 0.229 0.000 1.251 141 I HN 0.600 nan 8.210 nan 0.000 0.426 142 E N 4.591 124.974 120.200 0.305 0.000 2.256 142 E HA 0.606 4.957 4.350 0.002 0.000 0.267 142 E C -1.393 175.349 176.600 0.236 0.000 0.892 142 E CA -0.896 55.651 56.400 0.245 0.000 0.775 142 E CB 3.304 33.130 29.700 0.211 0.000 1.207 142 E HN 0.203 nan 8.360 nan 0.000 0.420 143 V N 2.591 122.642 119.914 0.229 0.000 2.384 143 V HA 0.310 4.431 4.120 0.002 0.000 0.287 143 V C -0.459 175.679 176.094 0.074 0.000 1.020 143 V CA -0.739 61.617 62.300 0.093 0.000 0.850 143 V CB 1.476 33.331 31.823 0.054 0.000 0.987 143 V HN 0.393 nan 8.190 nan 0.000 0.436 144 V N 5.630 125.562 119.914 0.029 0.000 2.495 144 V HA 0.564 4.685 4.120 0.002 0.000 0.298 144 V C -0.335 175.771 176.094 0.019 0.000 1.031 144 V CA -0.585 61.737 62.300 0.036 0.000 0.871 144 V CB 2.069 33.918 31.823 0.043 0.000 0.988 144 V HN 0.594 nan 8.190 nan 0.000 0.432 145 V N 3.389 123.318 119.914 0.024 0.000 2.483 145 V HA 0.444 4.565 4.120 0.002 0.000 0.297 145 V C -0.176 175.929 176.094 0.018 0.000 1.027 145 V CA -0.614 61.697 62.300 0.019 0.000 0.855 145 V CB 1.523 33.358 31.823 0.020 0.000 0.995 145 V HN 0.976 nan 8.190 nan 0.000 0.424 146 D N 4.336 124.745 120.400 0.016 0.000 2.701 146 D HA -0.199 4.443 4.640 0.002 0.000 0.235 146 D C 1.356 177.664 176.300 0.014 0.000 1.155 146 D CA 1.835 55.843 54.000 0.013 0.000 0.649 146 D CB -1.049 39.756 40.800 0.008 0.000 1.050 146 D HN 1.434 nan 8.370 nan 0.000 0.425 147 G N -0.538 108.272 108.800 0.017 0.000 2.179 147 G HA2 -0.389 3.573 3.960 0.002 0.000 0.260 147 G HA3 -0.389 3.573 3.960 0.002 0.000 0.260 147 G C 0.363 175.276 174.900 0.021 0.000 0.977 147 G CA 0.729 45.840 45.100 0.018 0.000 0.641 147 G HN 0.636 nan 8.290 nan 0.000 0.533 148 K N 0.723 121.136 120.400 0.022 0.000 2.185 148 K HA 0.585 4.906 4.320 0.002 0.000 0.269 148 K C 0.378 176.997 176.600 0.032 0.000 0.987 148 K CA -0.735 55.566 56.287 0.023 0.000 0.865 148 K CB 1.350 33.862 32.500 0.021 0.000 1.090 148 K HN -0.002 nan 8.250 nan 0.000 0.450 149 V N 7.534 127.466 119.914 0.030 0.000 2.403 149 V HA 0.012 4.133 4.120 0.002 0.000 0.265 149 V C 1.137 177.256 176.094 0.041 0.000 1.034 149 V CA 0.187 62.509 62.300 0.037 0.000 1.036 149 V CB -0.179 31.655 31.823 0.017 0.000 1.032 149 V HN 0.767 nan 8.190 nan 0.000 0.478 150 I N 2.411 123.025 120.570 0.073 0.000 3.783 150 I HA 0.386 4.557 4.170 0.002 0.000 0.310 150 I C 0.280 176.499 176.117 0.169 0.000 1.274 150 I CA 0.297 61.656 61.300 0.097 0.000 1.294 150 I CB 0.194 38.253 38.000 0.098 0.000 1.051 150 I HN 0.484 nan 8.210 nan 0.000 0.435 151 Y N 0.672 121.002 120.300 0.050 0.000 2.482 151 Y HA 0.639 5.191 4.550 0.002 0.000 0.334 151 Y C -1.247 174.692 175.900 0.065 0.000 1.091 151 Y CA -0.858 57.280 58.100 0.063 0.000 1.027 151 Y CB 1.801 40.315 38.460 0.089 0.000 1.306 151 Y HN -0.001 nan 8.280 nan 0.000 0.446 152 S N 2.256 117.425 115.700 -0.885 0.000 2.540 152 S HA 0.313 4.784 4.470 0.002 0.000 0.275 152 S C 0.396 174.592 174.600 -0.674 0.000 1.123 152 S CA -0.001 57.874 58.200 -0.541 0.000 0.907 152 S CB 1.279 64.333 63.200 -0.244 0.000 1.081 152 S HN 0.941 nan 8.310 nan 0.000 0.476 153 T N 2.152 116.590 114.554 -0.193 0.000 3.113 153 T HA -0.002 4.349 4.350 0.002 0.000 0.263 153 T C 1.646 176.377 174.700 0.051 0.000 1.143 153 T CA 0.807 62.938 62.100 0.052 0.000 1.090 153 T CB -0.413 68.578 68.868 0.206 0.000 0.922 153 T HN 0.505 nan 8.240 nan 0.000 0.521 154 I N 2.661 123.201 120.570 -0.051 0.000 2.454 154 I HA -0.073 4.098 4.170 0.002 0.000 0.254 154 I C 1.671 177.761 176.117 -0.045 0.000 1.156 154 I CA 0.902 62.181 61.300 -0.034 0.000 1.433 154 I CB -0.437 37.512 38.000 -0.086 0.000 1.082 154 I HN 0.281 nan 8.210 nan 0.000 0.432 155 N N -0.298 118.350 118.700 -0.086 0.000 2.106 155 N HA -0.221 4.520 4.740 0.002 0.000 0.188 155 N C 1.781 177.230 175.510 -0.103 0.000 1.029 155 N CA 1.254 54.249 53.050 -0.091 0.000 0.848 155 N CB -0.295 38.128 38.487 -0.107 0.000 1.007 155 N HN 0.468 nan 8.380 nan 0.000 0.423 156 Q N -0.409 119.324 119.800 -0.111 0.000 2.212 156 Q HA 0.055 4.396 4.340 0.002 0.000 0.199 156 Q C -0.487 175.171 176.000 -0.570 0.000 0.950 156 Q CA 0.841 56.468 55.803 -0.294 0.000 0.863 156 Q CB 0.339 28.917 28.738 -0.267 0.000 0.944 156 Q HN 0.283 nan 8.270 nan 0.000 0.465 157 F N 0.714 120.661 119.950 -0.005 0.000 2.531 157 F HA 0.341 4.869 4.527 0.002 0.000 0.333 157 F C -1.891 173.899 175.800 -0.018 0.000 1.292 157 F CA -2.253 55.746 58.000 -0.002 0.000 1.184 157 F CB 1.533 40.541 39.000 0.013 0.000 1.426 157 F HN 0.064 nan 8.300 nan 0.000 0.559 158 P HA -0.141 nan 4.420 nan 0.000 0.219 158 P C 0.405 177.734 177.300 0.049 0.000 1.146 158 P CA 1.471 64.589 63.100 0.029 0.000 0.808 158 P CB 0.221 31.916 31.700 -0.008 0.000 0.779 159 N N -0.927 117.826 118.700 0.089 0.000 2.336 159 N HA 0.287 5.028 4.740 0.002 0.000 0.189 159 N C 0.756 176.315 175.510 0.082 0.000 1.113 159 N CA 0.560 53.655 53.050 0.075 0.000 0.858 159 N CB 0.218 38.749 38.487 0.075 0.000 0.970 159 N HN 0.152 nan 8.380 nan 0.000 0.471 160 G N 0.087 108.955 108.800 0.113 0.000 2.661 160 G HA2 -0.151 3.810 3.960 0.002 0.000 0.685 160 G HA3 -0.151 3.810 3.960 0.002 0.000 0.685 160 G C -1.236 173.672 174.900 0.014 0.000 1.298 160 G CA -1.030 44.108 45.100 0.064 0.000 0.855 160 G HN 0.038 nan 8.290 nan 0.000 0.560 161 L N 0.959 122.143 121.223 -0.065 0.000 2.357 161 L HA 0.811 5.153 4.340 0.002 0.000 0.273 161 L C 1.301 178.128 176.870 -0.072 0.000 1.080 161 L CA 0.373 55.108 54.840 -0.175 0.000 0.803 161 L CB 1.758 43.709 42.059 -0.179 0.000 1.174 161 L HN 1.213 nan 8.230 nan 0.000 0.443 162 T N -2.232 112.277 114.554 -0.074 0.000 2.858 162 T HA 0.285 4.636 4.350 0.002 0.000 0.285 162 T C 0.720 175.457 174.700 0.062 0.000 1.052 162 T CA -0.414 61.700 62.100 0.024 0.000 1.009 162 T CB 0.390 69.285 68.868 0.046 0.000 1.241 162 T HN 0.440 nan 8.240 nan 0.000 0.542 163 Y N 0.734 121.028 120.300 -0.010 0.000 2.256 163 Y HA 0.027 4.578 4.550 0.002 0.000 0.288 163 Y C 2.005 177.893 175.900 -0.019 0.000 1.155 163 Y CA 1.722 59.818 58.100 -0.006 0.000 1.203 163 Y CB 0.055 38.526 38.460 0.018 0.000 0.980 163 Y HN 0.616 nan 8.280 nan 0.000 0.530 164 E N -0.292 119.921 120.200 0.021 0.000 2.501 164 E HA 0.110 4.462 4.350 0.002 0.000 0.200 164 E C -0.020 176.542 176.600 -0.065 0.000 1.016 164 E CA 0.112 56.477 56.400 -0.058 0.000 0.921 164 E CB 0.095 29.814 29.700 0.032 0.000 1.034 164 E HN 0.176 nan 8.360 nan 0.000 0.468 165 T N 3.725 118.218 114.554 -0.101 0.000 2.853 165 T HA 0.169 4.520 4.350 0.002 0.000 0.298 165 T C -2.286 172.321 174.700 -0.155 0.000 0.978 165 T CA -0.958 61.044 62.100 -0.163 0.000 1.152 165 T CB 0.855 69.492 68.868 -0.385 0.000 0.914 165 T HN -0.048 nan 8.240 nan 0.000 0.539 166 P HA 0.285 nan 4.420 nan 0.000 0.272 166 P C -0.566 176.704 177.300 -0.051 0.000 1.240 166 P CA -0.523 62.553 63.100 -0.040 0.000 0.791 166 P CB 0.378 32.100 31.700 0.036 0.000 0.978 167 A N 2.040 124.839 122.820 -0.034 0.000 2.520 167 A HA 0.195 4.516 4.320 0.002 0.000 0.235 167 A C 0.123 177.772 177.584 0.108 0.000 1.065 167 A CA 0.222 52.258 52.037 -0.001 0.000 0.764 167 A CB -0.739 18.236 19.000 -0.043 0.000 1.002 167 A HN 0.453 nan 8.150 nan 0.000 0.502 168 I N 1.720 122.356 120.570 0.110 0.000 2.354 168 I HA 0.263 4.434 4.170 0.002 0.000 0.292 168 I C 0.476 176.622 176.117 0.048 0.000 0.989 168 I CA -0.280 61.102 61.300 0.136 0.000 1.188 168 I CB 1.585 39.678 38.000 0.155 0.000 1.342 168 I HN 0.650 nan 8.210 nan 0.000 0.457 169 K N 6.454 126.844 120.400 -0.017 0.000 2.267 169 K HA 0.476 4.797 4.320 0.002 0.000 0.282 169 K C -1.260 175.101 176.600 -0.398 0.000 1.078 169 K CA -0.412 55.670 56.287 -0.342 0.000 0.903 169 K CB 1.029 33.411 32.500 -0.197 0.000 1.111 169 K HN 0.402 nan 8.250 nan 0.000 0.475 170 V N 4.080 123.598 119.914 -0.660 0.000 2.370 170 V HA 0.210 4.331 4.120 0.002 0.000 0.283 170 V C -0.721 175.032 176.094 -0.568 0.000 1.023 170 V CA -0.575 61.367 62.300 -0.597 0.000 0.857 170 V CB 1.388 32.849 31.823 -0.603 0.000 0.985 170 V HN 0.814 nan 8.190 nan 0.000 0.443 171 D N 4.673 124.923 120.400 -0.250 0.000 2.375 171 D HA 0.538 5.180 4.640 0.002 0.000 0.241 171 D C -1.206 175.106 176.300 0.020 0.000 1.361 171 D CA -0.147 53.819 54.000 -0.056 0.000 0.995 171 D CB 0.844 41.685 40.800 0.068 0.000 1.312 171 D HN 0.398 nan 8.370 nan 0.000 0.576 172 L N 2.900 124.171 121.223 0.081 0.000 2.408 172 L HA 0.509 4.850 4.340 0.002 0.000 0.268 172 L C 0.211 177.169 176.870 0.146 0.000 0.986 172 L CA -1.022 53.894 54.840 0.126 0.000 0.820 172 L CB 2.132 44.305 42.059 0.189 0.000 1.303 172 L HN 0.276 nan 8.230 nan 0.000 0.411 173 N N 2.375 121.142 118.700 0.111 0.000 2.479 173 N HA 0.328 5.069 4.740 0.002 0.000 0.257 173 N C -0.911 174.663 175.510 0.106 0.000 1.232 173 N CA -0.269 52.839 53.050 0.097 0.000 0.920 173 N CB 0.924 39.452 38.487 0.068 0.000 1.105 173 N HN 0.262 nan 8.380 nan 0.000 0.444 174 I N 2.501 123.126 120.570 0.092 0.000 2.474 174 I HA 0.358 4.529 4.170 0.002 0.000 0.294 174 I C -2.090 174.049 176.117 0.036 0.000 1.005 174 I CA -2.527 58.816 61.300 0.071 0.000 1.113 174 I CB 1.022 39.067 38.000 0.075 0.000 1.289 174 I HN 0.286 nan 8.210 nan 0.000 0.436 175 P HA 0.095 nan 4.420 nan 0.000 0.268 175 P C -0.241 177.056 177.300 -0.004 0.000 1.205 175 P CA -0.291 62.817 63.100 0.012 0.000 0.771 175 P CB 0.356 32.063 31.700 0.012 0.000 0.858 176 E N 2.353 122.549 120.200 -0.007 0.000 2.442 176 E HA -0.064 4.287 4.350 0.002 0.000 0.262 176 E C -0.084 176.502 176.600 -0.024 0.000 1.004 176 E CA -0.360 56.028 56.400 -0.019 0.000 0.928 176 E CB -0.246 29.444 29.700 -0.016 0.000 0.937 176 E HN 0.301 nan 8.360 nan 0.000 0.446 177 N N -0.490 118.187 118.700 -0.037 0.000 2.753 177 N HA -0.211 4.530 4.740 0.002 0.000 0.251 177 N C -0.446 175.042 175.510 -0.037 0.000 1.097 177 N CA 1.180 54.207 53.050 -0.039 0.000 0.786 177 N CB -1.738 36.733 38.487 -0.027 0.000 1.137 177 N HN 0.742 nan 8.380 nan 0.000 0.566 178 A N 0.512 123.308 122.820 -0.040 0.000 2.483 178 A HA 0.226 4.547 4.320 0.002 0.000 0.238 178 A C 1.264 178.823 177.584 -0.043 0.000 1.070 178 A CA 0.517 52.533 52.037 -0.034 0.000 0.770 178 A CB 0.477 19.458 19.000 -0.033 0.000 1.008 178 A HN 0.308 nan 8.150 nan 0.000 0.497 179 K N 0.444 120.830 120.400 -0.022 0.000 2.399 179 K HA 0.158 4.479 4.320 0.002 0.000 0.196 179 K C -0.066 176.541 176.600 0.011 0.000 1.117 179 K CA 0.157 56.436 56.287 -0.013 0.000 0.965 179 K CB 0.475 32.972 32.500 -0.005 0.000 0.983 179 K HN 0.542 nan 8.250 nan 0.000 0.531 180 R N 1.030 121.540 120.500 0.017 0.000 2.621 180 R HA 0.437 4.778 4.340 0.002 0.000 0.284 180 R C -1.467 174.863 176.300 0.051 0.000 0.998 180 R CA -0.613 55.515 56.100 0.047 0.000 0.895 180 R CB 2.052 32.375 30.300 0.038 0.000 1.195 180 R HN 0.027 nan 8.270 nan 0.000 0.450 181 L N 1.669 122.954 121.223 0.104 0.000 2.386 181 L HA 0.476 4.817 4.340 0.002 0.000 0.271 181 L C -0.990 175.959 176.870 0.131 0.000 0.993 181 L CA -0.392 54.505 54.840 0.095 0.000 0.819 181 L CB 2.120 44.250 42.059 0.118 0.000 1.294 181 L HN 0.517 nan 8.230 nan 0.000 0.414 182 Q N 5.072 124.898 119.800 0.044 0.000 2.365 182 Q HA 0.588 4.929 4.340 0.002 0.000 0.269 182 Q C -1.587 174.389 176.000 -0.040 0.000 1.061 182 Q CA -0.739 55.075 55.803 0.019 0.000 0.816 182 Q CB 2.960 31.699 28.738 0.002 0.000 1.325 182 Q HN 0.576 nan 8.270 nan 0.000 0.446 183 L N 2.276 123.450 121.223 -0.081 0.000 2.294 183 L HA 0.513 4.854 4.340 0.002 0.000 0.283 183 L C -0.549 176.317 176.870 -0.005 0.000 1.015 183 L CA -0.533 54.237 54.840 -0.116 0.000 0.831 183 L CB 0.828 42.596 42.059 -0.485 0.000 1.217 183 L HN 0.315 nan 8.230 nan 0.000 0.420 184 K N 2.509 122.960 120.400 0.086 0.000 2.274 184 K HA 0.590 4.911 4.320 0.002 0.000 0.262 184 K C -0.611 176.054 176.600 0.108 0.000 0.961 184 K CA -0.492 55.807 56.287 0.021 0.000 0.833 184 K CB 2.128 34.628 32.500 0.001 0.000 1.102 184 K HN 0.615 nan 8.250 nan 0.000 0.436 185 S N 1.926 117.609 115.700 -0.027 0.000 2.532 185 S HA 0.450 4.921 4.470 0.002 0.000 0.299 185 S C -1.056 173.485 174.600 -0.098 0.000 1.105 185 S CA -0.895 57.345 58.200 0.066 0.000 1.018 185 S CB 0.462 63.703 63.200 0.069 0.000 1.021 185 S HN 0.460 nan 8.310 nan 0.000 0.483 186 Y N 1.382 121.682 120.300 -0.000 0.000 2.334 186 Y HA 0.576 5.128 4.550 0.002 0.000 0.336 186 Y C 1.216 177.093 175.900 -0.038 0.000 0.960 186 Y CA -0.973 57.115 58.100 -0.021 0.000 1.164 186 Y CB 1.562 40.013 38.460 -0.016 0.000 1.155 186 Y HN 0.918 nan 8.280 nan 0.000 0.478 187 A N 2.987 125.834 122.820 0.044 0.000 2.014 187 A HA 0.324 4.645 4.320 0.002 0.000 0.218 187 A C 1.787 179.356 177.584 -0.026 0.000 1.163 187 A CA 1.275 53.302 52.037 -0.017 0.000 0.652 187 A CB -0.959 17.997 19.000 -0.074 0.000 0.808 187 A HN 1.201 nan 8.150 nan 0.000 0.449 188 G N -1.904 106.898 108.800 0.003 0.000 2.509 188 G HA2 -0.145 3.817 3.960 0.002 0.000 0.259 188 G HA3 -0.145 3.817 3.960 0.002 0.000 0.259 188 G C 0.917 175.765 174.900 -0.086 0.000 1.169 188 G CA 1.312 46.394 45.100 -0.029 0.000 0.953 188 G HN 1.246 nan 8.290 nan 0.000 0.563 189 E N -0.657 119.470 120.200 -0.122 0.000 2.216 189 E HA 0.414 4.766 4.350 0.002 0.000 0.192 189 E C 1.349 177.781 176.600 -0.280 0.000 0.988 189 E CA 2.183 58.483 56.400 -0.167 0.000 0.834 189 E CB -0.076 29.532 29.700 -0.153 0.000 0.772 189 E HN 1.044 nan 8.360 nan 0.000 0.479 190 K N -1.178 119.008 120.400 -0.356 0.000 2.508 190 K HA 0.451 4.772 4.320 0.002 0.000 0.260 190 K C 0.759 177.107 176.600 -0.419 0.000 0.949 190 K CA 0.020 55.959 56.287 -0.581 0.000 0.834 190 K CB 1.281 33.092 32.500 -1.148 0.000 1.365 190 K HN 0.424 nan 8.250 nan 0.000 0.437 191 T N -2.741 111.592 114.554 -0.368 0.000 3.129 191 T HA 0.073 4.425 4.350 0.002 0.000 0.251 191 T C 0.417 175.096 174.700 -0.034 0.000 1.117 191 T CA -0.106 61.908 62.100 -0.143 0.000 1.034 191 T CB -0.133 68.696 68.868 -0.065 0.000 0.968 191 T HN 0.493 nan 8.240 nan 0.000 0.526 192 W N 2.090 123.207 121.300 -0.305 0.000 2.322 192 W HA 0.477 5.138 4.660 0.002 0.000 0.328 192 W C 1.529 177.822 176.519 -0.377 0.000 1.395 192 W CA 0.311 57.347 57.345 -0.515 0.000 1.267 192 W CB -1.016 27.788 29.460 -1.094 0.000 1.259 192 W HN 0.504 nan 8.180 nan 0.000 0.560 193 G N 2.679 111.520 108.800 0.068 0.000 2.166 193 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 193 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 193 G C 0.185 175.145 174.900 0.100 0.000 0.986 193 G CA 0.168 45.370 45.100 0.169 0.000 0.683 193 G HN 0.471 nan 8.290 nan 0.000 0.527 194 D N 1.644 122.063 120.400 0.032 0.000 2.801 194 D HA 0.246 4.887 4.640 0.002 0.000 0.232 194 D C 0.681 176.967 176.300 -0.022 0.000 1.128 194 D CA 0.110 54.111 54.000 0.000 0.000 1.003 194 D CB 0.217 40.995 40.800 -0.038 0.000 1.110 194 D HN 0.394 nan 8.370 nan 0.000 0.477 195 E N 0.823 121.038 120.200 0.026 0.000 1.972 195 E HA 0.073 4.425 4.350 0.002 0.000 0.292 195 E C 0.037 176.638 176.600 0.002 0.000 1.193 195 E CA -0.219 56.202 56.400 0.034 0.000 1.228 195 E CB 0.655 30.416 29.700 0.100 0.000 1.167 195 E HN 0.075 nan 8.360 nan 0.000 0.479 196 V N 2.654 122.534 119.914 -0.057 0.000 2.521 196 V HA 0.028 4.149 4.120 0.002 0.000 0.286 196 V C 0.569 176.555 176.094 -0.180 0.000 1.034 196 V CA -0.279 61.932 62.300 -0.148 0.000 1.045 196 V CB 0.890 32.593 31.823 -0.199 0.000 0.974 196 V HN 0.263 nan 8.190 nan 0.000 0.480 197 V N 3.323 123.100 119.914 -0.228 0.000 2.680 197 V HA 0.602 4.723 4.120 0.002 0.000 0.309 197 V C -1.163 174.726 176.094 -0.343 0.000 1.052 197 V CA -1.018 61.176 62.300 -0.177 0.000 0.908 197 V CB 1.641 33.441 31.823 -0.039 0.000 1.001 197 V HN 0.613 nan 8.190 nan 0.000 0.431 198 Y N 2.847 123.155 120.300 0.013 0.000 2.717 198 Y HA 0.753 5.305 4.550 0.002 0.000 0.329 198 Y C 0.778 176.635 175.900 -0.072 0.000 1.017 198 Y CA -0.265 57.829 58.100 -0.010 0.000 1.275 198 Y CB 1.063 39.562 38.460 0.065 0.000 1.109 198 Y HN 0.964 nan 8.280 nan 0.000 0.511 199 A N 1.779 124.541 122.820 -0.096 0.000 2.328 199 A HA 0.430 4.752 4.320 0.002 0.000 0.284 199 A C 0.476 177.911 177.584 -0.248 0.000 1.160 199 A CA -0.298 51.553 52.037 -0.309 0.000 0.818 199 A CB 0.067 18.567 19.000 -0.833 0.000 1.087 199 A HN 0.833 nan 8.150 nan 0.000 0.504 200 D N 0.048 120.399 120.400 -0.082 0.000 2.870 200 D HA -0.159 4.482 4.640 0.002 0.000 0.228 200 D C 0.375 176.795 176.300 0.199 0.000 1.147 200 D CA 1.281 55.387 54.000 0.177 0.000 0.757 200 D CB -1.255 39.755 40.800 0.350 0.000 1.091 200 D HN 1.095 nan 8.370 nan 0.000 0.429 201 A N 1.095 123.960 122.820 0.076 0.000 2.488 201 A HA 0.441 4.763 4.320 0.002 0.000 0.249 201 A C 0.640 178.190 177.584 -0.057 0.000 1.083 201 A CA 0.827 52.823 52.037 -0.068 0.000 0.768 201 A CB 0.406 19.408 19.000 0.003 0.000 1.017 201 A HN 0.365 nan 8.150 nan 0.000 0.496 202 K N 1.801 122.050 120.400 -0.252 0.000 2.546 202 K HA 0.650 4.971 4.320 0.002 0.000 0.264 202 K C -1.781 174.680 176.600 -0.233 0.000 0.937 202 K CA -0.748 55.386 56.287 -0.254 0.000 0.833 202 K CB 1.114 33.470 32.500 -0.241 0.000 1.378 202 K HN 0.247 nan 8.250 nan 0.000 0.432 203 F N 0.822 120.777 119.950 0.008 0.000 2.399 203 F HA 0.428 4.956 4.527 0.001 0.000 0.328 203 F C 0.339 176.170 175.800 0.052 0.000 1.084 203 F CA -0.455 57.608 58.000 0.105 0.000 1.053 203 F CB 2.210 41.327 39.000 0.195 0.000 1.209 203 F HN 0.452 nan 8.300 nan 0.000 0.502 204 T N 1.791 116.521 114.554 0.293 0.000 2.823 204 T HA 0.795 5.146 4.350 0.002 0.000 0.279 204 T C -0.795 173.998 174.700 0.156 0.000 0.998 204 T CA -0.635 61.562 62.100 0.161 0.000 0.994 204 T CB 1.374 70.292 68.868 0.083 0.000 0.960 204 T HN 0.749 nan 8.240 nan 0.000 0.448 205 A N 2.215 125.104 122.820 0.115 0.000 2.488 205 A HA 0.573 4.894 4.320 0.002 0.000 0.298 205 A C 0.531 178.111 177.584 -0.007 0.000 1.044 205 A CA -0.820 51.240 52.037 0.039 0.000 0.693 205 A CB 1.377 20.420 19.000 0.072 0.000 1.272 205 A HN 0.778 nan 8.150 nan 0.000 0.402 206 K N 1.089 121.455 120.400 -0.057 0.000 2.243 206 K HA 0.157 4.478 4.320 0.002 0.000 0.201 206 K C 1.100 177.659 176.600 -0.068 0.000 1.051 206 K CA 1.093 57.350 56.287 -0.050 0.000 0.970 206 K CB 0.392 32.861 32.500 -0.052 0.000 0.755 206 K HN 0.755 nan 8.250 nan 0.000 0.465 207 G N 0.367 109.089 108.800 -0.130 0.000 3.217 207 G HA2 0.220 4.181 3.960 0.002 0.000 0.213 207 G HA3 0.220 4.181 3.960 0.002 0.000 0.213 207 G C -1.306 173.483 174.900 -0.185 0.000 1.294 207 G CA -0.537 44.476 45.100 -0.145 0.000 0.987 207 G HN -0.114 nan 8.290 nan 0.000 0.584 208 D N -0.249 120.042 120.400 -0.181 0.000 2.181 208 D HA 0.487 5.128 4.640 0.002 0.000 0.248 208 D C -0.800 175.347 176.300 -0.255 0.000 1.020 208 D CA -0.020 53.909 54.000 -0.119 0.000 0.891 208 D CB 1.854 42.639 40.800 -0.025 0.000 1.187 208 D HN 0.056 nan 8.370 nan 0.000 0.443 209 F N 0.446 120.404 119.950 0.013 0.000 2.375 209 F HA 0.181 4.709 4.527 0.001 0.000 0.333 209 F C 1.165 176.980 175.800 0.025 0.000 1.104 209 F CA -0.736 57.276 58.000 0.021 0.000 1.149 209 F CB 0.744 39.777 39.000 0.055 0.000 1.190 209 F HN -0.041 nan 8.300 nan 0.000 0.533 210 V N 0.000 120.016 119.914 0.171 0.000 2.409 210 V HA 0.000 4.121 4.120 0.002 0.000 0.244 210 V CA 0.000 62.367 62.300 0.111 0.000 1.235 210 V CB 0.000 31.872 31.823 0.082 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556