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 1rk4_1_A DATA FIRST_RESID 22 DATA SEQUENCE GNcPFSQRLF MVLWLKGVTF NVTTVDTKRR TETVQKLcPG GQLPFLLYGT DATA SEQUENCE EVHTDTNKIE EFLEAVLCPP RYPKLAALNP ESNTAGLDIF AKFSAYIKNS DATA SEQUENCE NPALNDNLEK GLLKALKVLD NYLTSPLPEE VDETSAEDEG VSQRKFLDGN DATA SEQUENCE ELTLADCNLL PKLHIVQVVC KKYRGFTIPE AFRGVHRYLS NAYAREEFAS DATA SEQUENCE TCPDDEEIEL AYE 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 22 G C 0.000 175.079 174.900 0.298 0.000 0.946 22 G CA 0.000 45.214 45.100 0.190 0.000 0.502 23 N N -0.529 118.283 118.700 0.187 0.000 2.525 23 N HA 0.276 5.017 4.740 0.002 0.000 0.271 23 N C 0.286 175.791 175.510 -0.007 0.000 1.194 23 N CA -0.160 52.924 53.050 0.058 0.000 0.964 23 N CB 1.457 39.913 38.487 -0.052 0.000 1.126 23 N HN 0.688 nan 8.380 nan 0.000 0.452 24 c N 4.299 122.851 118.600 -0.080 0.000 2.517 24 c HA 0.037 4.609 4.570 0.002 0.000 0.403 24 c C -0.531 173.490 174.090 -0.114 0.000 1.467 24 c CA -1.139 55.168 56.329 -0.038 0.000 1.542 24 c CB -0.343 42.155 42.510 -0.020 0.000 2.482 24 c HN 0.603 nan 8.230 nan 0.000 0.610 25 P HA 0.016 nan 4.420 nan 0.000 0.236 25 P C 0.024 177.070 177.300 -0.424 0.000 1.177 25 P CA 0.896 63.773 63.100 -0.372 0.000 0.773 25 P CB -0.091 31.313 31.700 -0.494 0.000 0.878 26 F N 1.803 121.765 119.950 0.018 0.000 2.541 26 F HA 0.240 4.768 4.527 0.002 0.000 0.351 26 F C 1.187 176.965 175.800 -0.036 0.000 1.209 26 F CA -0.362 57.705 58.000 0.111 0.000 1.277 26 F CB -0.357 38.752 39.000 0.180 0.000 1.632 26 F HN -0.084 nan 8.300 nan 0.000 0.619 27 S N -0.294 115.219 115.700 -0.313 0.000 2.671 27 S HA 0.285 4.756 4.470 0.002 0.000 0.299 27 S C 0.852 174.647 174.600 -1.341 0.000 1.116 27 S CA -0.864 56.968 58.200 -0.614 0.000 0.912 27 S CB 1.816 64.810 63.200 -0.343 0.000 1.130 27 S HN 0.495 nan 8.310 nan 0.000 0.501 28 Q N 0.567 119.809 119.800 -0.930 0.000 2.197 28 Q HA -0.218 4.123 4.340 0.002 0.000 0.207 28 Q C 2.188 177.930 176.000 -0.429 0.000 0.984 28 Q CA 1.650 57.032 55.803 -0.703 0.000 0.869 28 Q CB -0.184 28.390 28.738 -0.273 0.000 0.906 28 Q HN 0.762 nan 8.270 nan 0.000 0.426 29 R N 0.000 120.308 120.500 -0.320 0.000 2.094 29 R HA -0.218 4.123 4.340 0.002 0.000 0.239 29 R C 2.298 178.517 176.300 -0.135 0.000 1.137 29 R CA 1.773 57.767 56.100 -0.177 0.000 0.943 29 R CB -0.469 29.738 30.300 -0.154 0.000 0.850 29 R HN 0.394 nan 8.270 nan 0.000 0.433 30 L N 0.550 121.668 121.223 -0.176 0.000 2.083 30 L HA -0.115 4.227 4.340 0.002 0.000 0.209 30 L C 1.971 178.965 176.870 0.207 0.000 1.083 30 L CA 1.542 56.388 54.840 0.009 0.000 0.752 30 L CB -0.462 41.630 42.059 0.055 0.000 0.899 30 L HN 0.148 nan 8.230 nan 0.000 0.433 31 F N -0.863 119.171 119.950 0.139 0.000 2.126 31 F HA -0.230 4.299 4.527 0.002 0.000 0.299 31 F C 2.451 178.255 175.800 0.007 0.000 1.096 31 F CA 1.188 59.268 58.000 0.135 0.000 1.255 31 F CB -1.470 37.616 39.000 0.143 0.000 0.997 31 F HN 0.104 nan 8.300 nan 0.000 0.479 32 M N -0.393 119.258 119.600 0.084 0.000 2.117 32 M HA -0.176 4.305 4.480 0.002 0.000 0.262 32 M C 2.255 178.603 176.300 0.080 0.000 1.065 32 M CA 1.286 56.594 55.300 0.014 0.000 1.114 32 M CB -0.655 31.928 32.600 -0.029 0.000 1.361 32 M HN -0.022 nan 8.290 nan 0.000 0.408 33 V N 0.979 120.937 119.914 0.073 0.000 2.255 33 V HA -0.297 3.824 4.120 0.002 0.000 0.247 33 V C 2.326 178.476 176.094 0.095 0.000 1.051 33 V CA 1.864 64.204 62.300 0.067 0.000 1.018 33 V CB -0.758 31.096 31.823 0.053 0.000 0.641 33 V HN 0.438 nan 8.190 nan 0.000 0.445 34 L N -1.879 119.430 121.223 0.142 0.000 1.989 34 L HA -0.224 4.117 4.340 0.002 0.000 0.211 34 L C 2.428 179.339 176.870 0.068 0.000 1.071 34 L CA 2.237 57.147 54.840 0.117 0.000 0.749 34 L CB -0.595 41.587 42.059 0.205 0.000 0.890 34 L HN 0.364 nan 8.230 nan 0.000 0.431 35 W N -0.014 121.188 121.300 -0.164 0.000 2.338 35 W HA -0.206 4.455 4.660 0.002 0.000 0.304 35 W C 2.428 178.909 176.519 -0.064 0.000 1.212 35 W CA 1.158 58.408 57.345 -0.158 0.000 1.264 35 W CB -0.524 28.812 29.460 -0.206 0.000 1.142 35 W HN 0.055 nan 8.180 nan 0.000 0.512 36 L N -0.063 121.271 121.223 0.184 0.000 2.156 36 L HA -0.165 4.176 4.340 0.002 0.000 0.208 36 L C 2.333 179.259 176.870 0.092 0.000 1.095 36 L CA 0.952 55.858 54.840 0.109 0.000 0.770 36 L CB -0.692 41.403 42.059 0.060 0.000 0.914 36 L HN -0.178 nan 8.230 nan 0.000 0.439 37 K N 0.226 120.678 120.400 0.087 0.000 2.442 37 K HA 0.016 4.337 4.320 0.002 0.000 0.198 37 K C 1.356 178.065 176.600 0.182 0.000 1.042 37 K CA 0.958 57.313 56.287 0.113 0.000 0.958 37 K CB -0.035 32.475 32.500 0.016 0.000 0.766 37 K HN 0.443 nan 8.250 nan 0.000 0.474 38 G N 0.398 109.257 108.800 0.097 0.000 2.148 38 G HA2 -0.197 3.764 3.960 0.002 0.000 0.203 38 G HA3 -0.197 3.764 3.960 0.002 0.000 0.203 38 G C -0.007 174.889 174.900 -0.005 0.000 0.993 38 G CA -0.019 45.116 45.100 0.057 0.000 0.661 38 G HN 0.086 nan 8.290 nan 0.000 0.518 39 V N 2.967 122.854 119.914 -0.044 0.000 2.192 39 V HA 0.511 4.632 4.120 0.002 0.000 0.264 39 V C 1.013 176.927 176.094 -0.300 0.000 1.155 39 V CA 0.170 62.424 62.300 -0.077 0.000 1.005 39 V CB 0.200 32.037 31.823 0.024 0.000 1.201 39 V HN 0.687 nan 8.190 nan 0.000 0.468 40 T N -0.001 114.236 114.554 -0.527 0.000 2.874 40 T HA 0.693 5.044 4.350 0.002 0.000 0.281 40 T C -0.311 174.000 174.700 -0.648 0.000 0.994 40 T CA -0.357 60.981 62.100 -1.270 0.000 1.015 40 T CB 1.337 69.334 68.868 -1.451 0.000 1.028 40 T HN 0.068 nan 8.240 nan 0.000 0.523 41 F N 0.259 119.695 119.950 -0.857 0.000 2.457 41 F HA 0.458 4.986 4.527 0.002 0.000 0.330 41 F C 1.018 176.752 175.800 -0.110 0.000 1.069 41 F CA -2.140 55.731 58.000 -0.216 0.000 1.009 41 F CB 0.427 39.488 39.000 0.100 0.000 1.276 41 F HN 0.513 nan 8.300 nan 0.000 0.492 42 N N 0.600 119.396 118.700 0.160 0.000 2.497 42 N HA 0.176 4.918 4.740 0.002 0.000 0.271 42 N C -0.836 174.776 175.510 0.170 0.000 1.142 42 N CA -0.076 53.035 53.050 0.101 0.000 0.965 42 N CB 1.667 40.175 38.487 0.034 0.000 1.077 42 N HN 0.176 nan 8.380 nan 0.000 0.462 43 V N 2.344 122.359 119.914 0.168 0.000 2.247 43 V HA 0.226 4.347 4.120 0.002 0.000 0.262 43 V C 0.515 176.663 176.094 0.090 0.000 1.096 43 V CA -0.329 62.074 62.300 0.171 0.000 0.895 43 V CB -0.127 31.821 31.823 0.208 0.000 1.141 43 V HN 0.821 nan 8.190 nan 0.000 0.478 44 T N -0.945 113.648 114.554 0.065 0.000 2.868 44 T HA 0.294 4.646 4.350 0.002 0.000 0.306 44 T C 1.086 175.798 174.700 0.021 0.000 1.224 44 T CA 0.181 62.302 62.100 0.034 0.000 1.012 44 T CB 1.901 70.781 68.868 0.021 0.000 1.221 44 T HN 0.468 nan 8.240 nan 0.000 0.499 45 T N -0.441 114.119 114.554 0.012 0.000 2.867 45 T HA -0.088 4.263 4.350 0.002 0.000 0.268 45 T C 1.961 176.658 174.700 -0.005 0.000 1.057 45 T CA 1.445 63.547 62.100 0.004 0.000 1.136 45 T CB -0.786 68.084 68.868 0.003 0.000 0.874 45 T HN 0.438 nan 8.240 nan 0.000 0.466 46 V N 2.296 122.206 119.914 -0.007 0.000 2.332 46 V HA -0.187 3.935 4.120 0.002 0.000 0.248 46 V C 2.447 178.523 176.094 -0.030 0.000 1.055 46 V CA 2.305 64.594 62.300 -0.017 0.000 1.038 46 V CB -0.864 30.949 31.823 -0.016 0.000 0.651 46 V HN 0.508 nan 8.190 nan 0.000 0.450 47 D N -0.642 119.742 120.400 -0.027 0.000 2.117 47 D HA -0.129 4.512 4.640 0.002 0.000 0.198 47 D C 2.261 178.523 176.300 -0.065 0.000 0.982 47 D CA 1.594 55.563 54.000 -0.051 0.000 0.828 47 D CB -0.212 40.572 40.800 -0.026 0.000 0.967 47 D HN 0.338 nan 8.370 nan 0.000 0.464 48 T N 0.434 114.970 114.554 -0.030 0.000 2.720 48 T HA -0.159 4.193 4.350 0.002 0.000 0.268 48 T C 1.724 176.403 174.700 -0.036 0.000 1.037 48 T CA 1.125 63.209 62.100 -0.027 0.000 1.144 48 T CB -0.104 68.763 68.868 -0.001 0.000 0.864 48 T HN 0.134 nan 8.240 nan 0.000 0.444 49 K N 0.582 120.963 120.400 -0.031 0.000 2.025 49 K HA 0.028 4.350 4.320 0.002 0.000 0.207 49 K C 2.675 179.247 176.600 -0.048 0.000 1.049 49 K CA 0.915 57.184 56.287 -0.030 0.000 0.933 49 K CB -0.119 32.367 32.500 -0.022 0.000 0.714 49 K HN 0.203 nan 8.250 nan 0.000 0.438 50 R N 0.661 121.123 120.500 -0.064 0.000 2.091 50 R HA -0.138 4.203 4.340 0.002 0.000 0.238 50 R C 2.482 178.714 176.300 -0.113 0.000 1.136 50 R CA 1.339 57.389 56.100 -0.084 0.000 0.959 50 R CB -0.285 29.960 30.300 -0.092 0.000 0.856 50 R HN 0.202 nan 8.270 nan 0.000 0.437 51 R N 0.418 120.832 120.500 -0.143 0.000 2.073 51 R HA -0.105 4.236 4.340 0.002 0.000 0.234 51 R C 1.942 178.182 176.300 -0.101 0.000 1.134 51 R CA 1.972 57.959 56.100 -0.187 0.000 0.952 51 R CB -0.259 29.865 30.300 -0.294 0.000 0.850 51 R HN 0.094 nan 8.270 nan 0.000 0.433 52 T N 0.902 115.425 114.554 -0.051 0.000 2.720 52 T HA -0.136 4.216 4.350 0.002 0.000 0.268 52 T C 1.435 176.126 174.700 -0.016 0.000 1.037 52 T CA 1.790 63.888 62.100 -0.003 0.000 1.144 52 T CB -0.141 68.731 68.868 0.008 0.000 0.864 52 T HN 0.459 nan 8.240 nan 0.000 0.444 53 E N 0.436 120.615 120.200 -0.036 0.000 2.072 53 E HA -0.088 4.263 4.350 0.002 0.000 0.191 53 E C 2.477 179.046 176.600 -0.051 0.000 0.985 53 E CA 1.299 57.677 56.400 -0.036 0.000 0.801 53 E CB -0.225 29.451 29.700 -0.040 0.000 0.750 53 E HN 0.336 nan 8.360 nan 0.000 0.452 54 T N 0.710 115.215 114.554 -0.081 0.000 2.746 54 T HA -0.111 4.240 4.350 0.002 0.000 0.267 54 T C 2.043 176.671 174.700 -0.120 0.000 1.039 54 T CA 0.951 62.982 62.100 -0.115 0.000 1.142 54 T CB -0.094 68.677 68.868 -0.162 0.000 0.866 54 T HN -0.026 nan 8.240 nan 0.000 0.444 55 V N 1.384 121.250 119.914 -0.080 0.000 2.548 55 V HA -0.150 3.971 4.120 0.002 0.000 0.249 55 V C 2.528 178.630 176.094 0.014 0.000 1.055 55 V CA 1.429 63.713 62.300 -0.026 0.000 1.065 55 V CB -0.631 31.253 31.823 0.103 0.000 0.681 55 V HN 0.508 nan 8.190 nan 0.000 0.462 56 Q N -0.067 119.736 119.800 0.005 0.000 2.135 56 Q HA -0.261 4.080 4.340 0.002 0.000 0.204 56 Q C 2.386 178.392 176.000 0.008 0.000 0.981 56 Q CA 1.814 57.624 55.803 0.013 0.000 0.856 56 Q CB -0.218 28.523 28.738 0.005 0.000 0.902 56 Q HN 0.570 nan 8.270 nan 0.000 0.425 57 K N 0.777 121.166 120.400 -0.017 0.000 2.097 57 K HA -0.112 4.209 4.320 0.002 0.000 0.205 57 K C 1.842 178.435 176.600 -0.011 0.000 1.050 57 K CA 0.873 57.148 56.287 -0.020 0.000 0.938 57 K CB 0.062 32.536 32.500 -0.043 0.000 0.718 57 K HN 0.190 nan 8.250 nan 0.000 0.442 58 L N -0.027 121.177 121.223 -0.032 0.000 2.313 58 L HA -0.025 4.316 4.340 0.002 0.000 0.214 58 L C 0.729 177.670 176.870 0.118 0.000 1.119 58 L CA 0.120 54.958 54.840 -0.002 0.000 0.809 58 L CB 0.321 42.272 42.059 -0.180 0.000 0.933 58 L HN 0.165 nan 8.230 nan 0.000 0.449 59 c N 0.447 119.116 118.600 0.115 0.000 3.414 59 c HA 0.259 4.830 4.570 0.002 0.000 0.208 59 c C -0.970 173.184 174.090 0.105 0.000 1.422 59 c CA -0.929 55.485 56.329 0.141 0.000 1.437 59 c CB 0.266 42.872 42.510 0.160 0.000 1.850 59 c HN 0.168 nan 8.230 nan 0.000 0.481 60 P HA -0.070 nan 4.420 nan 0.000 0.218 60 P C 1.593 178.953 177.300 0.101 0.000 1.149 60 P CA 1.535 64.680 63.100 0.075 0.000 0.817 60 P CB 0.180 31.915 31.700 0.059 0.000 0.785 61 G N -0.711 108.176 108.800 0.144 0.000 2.559 61 G HA2 0.249 4.210 3.960 0.002 0.000 0.216 61 G HA3 0.249 4.210 3.960 0.002 0.000 0.216 61 G C 0.659 175.747 174.900 0.313 0.000 1.126 61 G CA 0.649 45.873 45.100 0.205 0.000 0.778 61 G HN 0.686 nan 8.290 nan 0.000 0.543 62 G N -1.787 107.138 108.800 0.208 0.000 2.307 62 G HA2 0.259 4.220 3.960 0.002 0.000 0.348 62 G HA3 0.259 4.220 3.960 0.002 0.000 0.348 62 G C -0.292 174.549 174.900 -0.098 0.000 1.603 62 G CA -0.247 44.900 45.100 0.079 0.000 0.961 62 G HN 0.073 nan 8.290 nan 0.000 0.686 63 Q N -0.275 119.445 119.800 -0.133 0.000 2.423 63 Q HA 0.404 4.745 4.340 0.002 0.000 0.231 63 Q C 1.429 177.326 176.000 -0.171 0.000 0.894 63 Q CA 0.431 56.174 55.803 -0.101 0.000 0.938 63 Q CB 0.488 29.222 28.738 -0.007 0.000 1.079 63 Q HN 0.595 nan 8.270 nan 0.000 0.552 64 L N 2.614 123.713 121.223 -0.206 0.000 2.421 64 L HA 0.367 4.708 4.340 0.002 0.000 0.263 64 L C -2.031 174.684 176.870 -0.259 0.000 1.122 64 L CA -2.280 52.467 54.840 -0.155 0.000 0.804 64 L CB 0.220 42.250 42.059 -0.049 0.000 1.150 64 L HN -0.018 nan 8.230 nan 0.000 0.457 65 P HA 0.031 nan 4.420 nan 0.000 0.267 65 P C -0.707 176.672 177.300 0.132 0.000 1.205 65 P CA 0.033 63.041 63.100 -0.153 0.000 0.765 65 P CB 0.143 31.659 31.700 -0.307 0.000 0.828 66 F N 1.645 121.739 119.950 0.240 0.000 2.506 66 F HA 0.088 4.616 4.527 0.002 0.000 0.351 66 F C 1.369 177.367 175.800 0.330 0.000 1.136 66 F CA -0.067 58.074 58.000 0.234 0.000 1.298 66 F CB -0.250 38.810 39.000 0.100 0.000 1.145 66 F HN 0.101 nan 8.300 nan 0.000 0.593 67 L N 3.561 125.019 121.223 0.391 0.000 2.456 67 L HA 0.071 4.412 4.340 0.002 0.000 0.272 67 L C -0.157 176.659 176.870 -0.089 0.000 1.189 67 L CA -0.462 54.414 54.840 0.061 0.000 0.846 67 L CB 0.129 42.108 42.059 -0.132 0.000 1.111 67 L HN 0.368 nan 8.230 nan 0.000 0.475 68 L N 2.495 123.669 121.223 -0.082 0.000 2.421 68 L HA 0.289 4.630 4.340 0.002 0.000 0.263 68 L C -0.146 176.568 176.870 -0.260 0.000 1.122 68 L CA 0.141 54.925 54.840 -0.093 0.000 0.804 68 L CB 0.228 42.341 42.059 0.090 0.000 1.150 68 L HN 0.211 nan 8.230 nan 0.000 0.457 69 Y N -0.401 119.934 120.300 0.057 0.000 2.392 69 Y HA 0.349 4.900 4.550 0.002 0.000 0.323 69 Y C 1.377 177.298 175.900 0.035 0.000 1.291 69 Y CA 0.004 58.120 58.100 0.026 0.000 1.345 69 Y CB 0.671 39.140 38.460 0.015 0.000 1.320 69 Y HN 0.662 nan 8.280 nan 0.000 0.518 70 G N -0.561 108.367 108.800 0.212 0.000 2.442 70 G HA2 -0.231 3.731 3.960 0.002 0.000 0.219 70 G HA3 -0.231 3.731 3.960 0.002 0.000 0.219 70 G C 1.172 176.136 174.900 0.107 0.000 1.141 70 G CA 1.456 46.629 45.100 0.122 0.000 0.763 70 G HN 0.684 nan 8.290 nan 0.000 0.554 71 T N -1.897 112.718 114.554 0.102 0.000 3.163 71 T HA 0.301 4.652 4.350 0.002 0.000 0.252 71 T C 0.507 175.239 174.700 0.052 0.000 1.056 71 T CA -0.226 61.910 62.100 0.059 0.000 0.947 71 T CB 0.340 69.228 68.868 0.033 0.000 1.016 71 T HN 0.326 nan 8.240 nan 0.000 0.554 72 E N 2.248 122.506 120.200 0.097 0.000 2.316 72 E HA 0.350 4.702 4.350 0.002 0.000 0.275 72 E C 0.516 177.121 176.600 0.008 0.000 1.029 72 E CA -0.675 55.778 56.400 0.088 0.000 0.871 72 E CB 1.170 30.965 29.700 0.158 0.000 1.022 72 E HN 0.395 nan 8.360 nan 0.000 0.418 73 V N 2.448 122.333 119.914 -0.048 0.000 3.139 73 V HA -0.004 4.117 4.120 0.002 0.000 0.307 73 V C 0.290 176.354 176.094 -0.051 0.000 1.095 73 V CA 0.257 62.457 62.300 -0.168 0.000 1.160 73 V CB 0.654 32.413 31.823 -0.107 0.000 1.003 73 V HN 0.824 nan 8.190 nan 0.000 0.489 74 H N 0.397 119.493 119.070 0.042 0.000 2.519 74 H HA 0.215 4.772 4.556 0.002 0.000 0.289 74 H C 0.955 176.305 175.328 0.037 0.000 1.040 74 H CA 0.193 56.271 56.048 0.050 0.000 1.165 74 H CB -0.159 29.629 29.762 0.043 0.000 1.462 74 H HN 0.955 nan 8.280 nan 0.000 0.555 75 T N -0.978 113.640 114.554 0.107 0.000 2.918 75 T HA 0.122 4.473 4.350 0.002 0.000 0.302 75 T C 0.100 174.840 174.700 0.067 0.000 1.045 75 T CA -0.702 61.438 62.100 0.067 0.000 1.114 75 T CB 1.780 70.670 68.868 0.037 0.000 0.965 75 T HN 0.186 nan 8.240 nan 0.000 0.540 76 D N 1.885 122.308 120.400 0.040 0.000 2.351 76 D HA 0.193 4.834 4.640 0.002 0.000 0.235 76 D C -0.412 175.890 176.300 0.002 0.000 1.331 76 D CA -0.448 53.567 54.000 0.025 0.000 0.959 76 D CB 0.752 41.556 40.800 0.007 0.000 1.432 76 D HN 0.799 nan 8.370 nan 0.000 0.544 77 T N 0.937 115.494 114.554 0.006 0.000 2.832 77 T HA 0.419 4.770 4.350 0.002 0.000 0.296 77 T C 0.207 174.894 174.700 -0.023 0.000 0.968 77 T CA -0.820 61.277 62.100 -0.005 0.000 1.107 77 T CB 1.211 70.081 68.868 0.003 0.000 0.916 77 T HN 0.205 nan 8.240 nan 0.000 0.517 78 N N 2.052 120.733 118.700 -0.032 0.000 2.569 78 N HA 0.233 4.974 4.740 0.002 0.000 0.254 78 N C 0.591 176.079 175.510 -0.037 0.000 1.004 78 N CA -0.647 52.369 53.050 -0.057 0.000 0.904 78 N CB 1.462 39.904 38.487 -0.075 0.000 1.165 78 N HN 0.638 nan 8.380 nan 0.000 0.513 79 K N 2.426 122.801 120.400 -0.043 0.000 2.147 79 K HA 0.051 4.373 4.320 0.002 0.000 0.205 79 K C 1.528 178.138 176.600 0.018 0.000 1.049 79 K CA 1.132 57.411 56.287 -0.012 0.000 0.936 79 K CB 0.319 32.803 32.500 -0.028 0.000 0.722 79 K HN 0.562 nan 8.250 nan 0.000 0.446 80 I N 0.714 121.265 120.570 -0.031 0.000 2.286 80 I HA -0.228 3.943 4.170 0.002 0.000 0.245 80 I C 2.542 178.730 176.117 0.118 0.000 1.104 80 I CA 1.083 62.403 61.300 0.034 0.000 1.397 80 I CB -0.322 37.637 38.000 -0.068 0.000 1.072 80 I HN 0.254 nan 8.210 nan 0.000 0.417 81 E N 1.763 121.988 120.200 0.042 0.000 2.049 81 E HA -0.283 4.068 4.350 0.002 0.000 0.198 81 E C 2.008 178.636 176.600 0.046 0.000 1.007 81 E CA 1.781 58.203 56.400 0.037 0.000 0.809 81 E CB -0.005 29.695 29.700 -0.001 0.000 0.749 81 E HN 0.494 nan 8.360 nan 0.000 0.450 82 E N -0.334 119.898 120.200 0.052 0.000 2.085 82 E HA -0.208 4.143 4.350 0.002 0.000 0.194 82 E C 1.919 178.566 176.600 0.078 0.000 0.994 82 E CA 1.273 57.705 56.400 0.052 0.000 0.801 82 E CB -0.320 29.412 29.700 0.053 0.000 0.743 82 E HN 0.337 nan 8.360 nan 0.000 0.453 83 F N 1.478 121.414 119.950 -0.022 0.000 2.102 83 F HA -0.184 4.344 4.527 0.001 0.000 0.298 83 F C 1.906 177.688 175.800 -0.030 0.000 1.105 83 F CA 1.358 59.346 58.000 -0.020 0.000 1.239 83 F CB -0.180 38.811 39.000 -0.015 0.000 0.991 83 F HN -0.096 nan 8.300 nan 0.000 0.474 84 L N 0.049 121.227 121.223 -0.074 0.000 2.056 84 L HA -0.180 4.162 4.340 0.002 0.000 0.207 84 L C 2.454 179.189 176.870 -0.225 0.000 1.078 84 L CA 1.758 56.468 54.840 -0.217 0.000 0.749 84 L CB -0.818 41.227 42.059 -0.024 0.000 0.901 84 L HN 0.185 nan 8.230 nan 0.000 0.433 85 E N 0.607 120.736 120.200 -0.118 0.000 2.110 85 E HA -0.197 4.154 4.350 0.002 0.000 0.193 85 E C 2.042 178.574 176.600 -0.113 0.000 0.988 85 E CA 1.482 57.829 56.400 -0.089 0.000 0.804 85 E CB -0.007 29.670 29.700 -0.039 0.000 0.745 85 E HN 0.378 nan 8.360 nan 0.000 0.458 86 A N 0.106 122.840 122.820 -0.143 0.000 1.930 86 A HA -0.011 4.310 4.320 0.002 0.000 0.215 86 A C 2.360 179.832 177.584 -0.187 0.000 1.176 86 A CA 1.516 53.476 52.037 -0.129 0.000 0.632 86 A CB -0.524 18.419 19.000 -0.094 0.000 0.819 86 A HN 0.358 nan 8.150 nan 0.000 0.445 87 V N -2.894 116.806 119.914 -0.357 0.000 2.949 87 V HA 0.304 4.426 4.120 0.002 0.000 0.245 87 V C 0.900 176.816 176.094 -0.296 0.000 1.086 87 V CA 0.389 62.466 62.300 -0.372 0.000 1.097 87 V CB -0.561 30.870 31.823 -0.652 0.000 0.762 87 V HN 0.281 nan 8.190 nan 0.000 0.470 88 L N 3.520 124.513 121.223 -0.383 0.000 2.422 88 L HA 0.411 4.752 4.340 0.002 0.000 0.256 88 L C -0.017 176.783 176.870 -0.118 0.000 1.202 88 L CA -0.281 54.257 54.840 -0.504 0.000 1.119 88 L CB -0.303 41.241 42.059 -0.858 0.000 1.383 88 L HN 0.631 nan 8.230 nan 0.000 0.411 89 C N 0.084 119.441 119.300 0.095 0.000 2.913 89 C HA 0.797 5.259 4.460 0.002 0.000 0.322 89 C C -2.579 172.493 174.990 0.137 0.000 1.292 89 C CA -2.648 56.423 59.018 0.088 0.000 1.649 89 C CB 1.747 29.497 27.740 0.017 0.000 2.139 89 C HN 0.288 nan 8.230 nan 0.000 0.475 90 P HA 0.197 nan 4.420 nan 0.000 0.268 90 P C -1.584 175.735 177.300 0.031 0.000 1.208 90 P CA -0.418 62.709 63.100 0.046 0.000 0.777 90 P CB 0.171 31.888 31.700 0.029 0.000 0.875 91 P HA 0.046 nan 4.420 nan 0.000 0.231 91 P C 1.353 178.617 177.300 -0.060 0.000 1.168 91 P CA 0.803 63.893 63.100 -0.016 0.000 0.779 91 P CB 0.346 32.031 31.700 -0.025 0.000 0.844 92 R N -1.150 119.293 120.500 -0.094 0.000 2.148 92 R HA -0.035 4.306 4.340 0.002 0.000 0.227 92 R C 0.028 175.998 176.300 -0.550 0.000 1.103 92 R CA 1.044 56.948 56.100 -0.326 0.000 0.983 92 R CB -0.035 30.040 30.300 -0.375 0.000 0.874 92 R HN 0.175 nan 8.270 nan 0.000 0.451 93 Y N -0.645 119.645 120.300 -0.016 0.000 2.524 93 Y HA 0.414 4.965 4.550 0.002 0.000 0.347 93 Y C -2.292 173.600 175.900 -0.012 0.000 1.005 93 Y CA -3.278 54.813 58.100 -0.015 0.000 1.025 93 Y CB 1.867 40.314 38.460 -0.023 0.000 1.275 93 Y HN -0.034 nan 8.280 nan 0.000 0.460 94 P HA 0.097 nan 4.420 nan 0.000 0.279 94 P C -0.978 176.367 177.300 0.075 0.000 1.239 94 P CA -0.599 62.551 63.100 0.084 0.000 0.789 94 P CB 1.272 33.013 31.700 0.067 0.000 0.933 95 K N 3.099 123.529 120.400 0.050 0.000 2.368 95 K HA 0.152 4.473 4.320 0.002 0.000 0.282 95 K C 0.462 177.079 176.600 0.029 0.000 1.035 95 K CA -0.185 56.121 56.287 0.033 0.000 0.973 95 K CB -0.002 32.513 32.500 0.026 0.000 0.957 95 K HN 0.445 nan 8.250 nan 0.000 0.474 96 L N 3.256 124.491 121.223 0.020 0.000 2.664 96 L HA 0.229 4.571 4.340 0.002 0.000 0.233 96 L C 0.695 177.574 176.870 0.014 0.000 1.113 96 L CA -0.433 54.417 54.840 0.017 0.000 0.896 96 L CB 0.395 42.461 42.059 0.012 0.000 1.163 96 L HN 0.665 nan 8.230 nan 0.000 0.497 97 A N 1.233 124.061 122.820 0.013 0.000 2.511 97 A HA 0.510 4.831 4.320 0.002 0.000 0.242 97 A C 0.746 178.342 177.584 0.021 0.000 1.069 97 A CA 0.070 52.115 52.037 0.013 0.000 0.763 97 A CB 0.182 19.188 19.000 0.010 0.000 1.001 97 A HN 0.258 nan 8.150 nan 0.000 0.498 98 A N 1.690 124.525 122.820 0.024 0.000 2.466 98 A HA 0.413 4.735 4.320 0.002 0.000 0.238 98 A C 1.045 178.648 177.584 0.031 0.000 1.074 98 A CA -0.044 52.014 52.037 0.035 0.000 0.774 98 A CB -0.034 18.990 19.000 0.040 0.000 1.015 98 A HN 0.926 nan 8.150 nan 0.000 0.498 99 L N 0.702 121.947 121.223 0.037 0.000 2.202 99 L HA 0.054 4.395 4.340 0.002 0.000 0.205 99 L C 0.450 177.341 176.870 0.035 0.000 1.083 99 L CA 0.376 55.235 54.840 0.032 0.000 0.790 99 L CB -0.348 41.729 42.059 0.031 0.000 0.942 99 L HN 0.619 nan 8.230 nan 0.000 0.452 100 N N 0.933 119.663 118.700 0.050 0.000 2.422 100 N HA 0.160 4.901 4.740 0.002 0.000 0.266 100 N C -1.899 173.640 175.510 0.048 0.000 1.007 100 N CA -1.192 51.894 53.050 0.060 0.000 0.941 100 N CB 1.717 40.265 38.487 0.101 0.000 1.115 100 N HN -0.162 nan 8.380 nan 0.000 0.492 101 P HA -0.119 nan 4.420 nan 0.000 0.218 101 P C 0.706 177.991 177.300 -0.026 0.000 1.148 101 P CA 1.263 64.365 63.100 0.003 0.000 0.822 101 P CB 0.457 32.157 31.700 0.000 0.000 0.784 102 E N -0.780 119.406 120.200 -0.023 0.000 2.209 102 E HA -0.132 4.219 4.350 0.002 0.000 0.196 102 E C 1.981 178.399 176.600 -0.303 0.000 0.993 102 E CA 1.304 57.616 56.400 -0.147 0.000 0.819 102 E CB -0.831 28.823 29.700 -0.077 0.000 0.745 102 E HN 0.208 nan 8.360 nan 0.000 0.477 103 S N 0.722 116.374 115.700 -0.080 0.000 2.423 103 S HA -0.070 4.401 4.470 0.002 0.000 0.231 103 S C 1.371 175.918 174.600 -0.088 0.000 1.014 103 S CA 0.702 58.877 58.200 -0.042 0.000 0.965 103 S CB -0.133 63.133 63.200 0.110 0.000 0.785 103 S HN 0.298 nan 8.310 nan 0.000 0.495 104 N N 1.104 119.762 118.700 -0.071 0.000 2.463 104 N HA -0.002 4.739 4.740 0.002 0.000 0.181 104 N C 1.419 176.888 175.510 -0.067 0.000 1.078 104 N CA 1.281 54.302 53.050 -0.049 0.000 0.902 104 N CB -0.010 38.462 38.487 -0.026 0.000 0.970 104 N HN 0.657 nan 8.380 nan 0.000 0.451 105 T N -3.695 110.787 114.554 -0.119 0.000 3.004 105 T HA 0.414 4.765 4.350 0.002 0.000 0.266 105 T C 0.704 175.306 174.700 -0.162 0.000 0.986 105 T CA -0.404 61.633 62.100 -0.106 0.000 0.902 105 T CB 0.267 69.082 68.868 -0.089 0.000 1.118 105 T HN 0.079 nan 8.240 nan 0.000 0.522 106 A N 1.080 123.731 122.820 -0.282 0.000 2.524 106 A HA 0.539 4.860 4.320 0.002 0.000 0.250 106 A C 1.752 179.240 177.584 -0.160 0.000 1.078 106 A CA 0.390 52.228 52.037 -0.331 0.000 0.761 106 A CB -1.146 17.515 19.000 -0.564 0.000 1.012 106 A HN 1.515 nan 8.150 nan 0.000 0.500 107 G N 1.484 110.212 108.800 -0.120 0.000 2.184 107 G HA2 -0.265 3.696 3.960 0.002 0.000 0.264 107 G HA3 -0.265 3.696 3.960 0.002 0.000 0.264 107 G C 0.820 175.687 174.900 -0.055 0.000 0.975 107 G CA 0.473 45.533 45.100 -0.068 0.000 0.642 107 G HN 0.759 nan 8.290 nan 0.000 0.536 108 L N 0.978 122.165 121.223 -0.061 0.000 2.191 108 L HA -0.033 4.308 4.340 0.002 0.000 0.212 108 L C 2.524 179.288 176.870 -0.176 0.000 1.103 108 L CA 2.114 56.926 54.840 -0.047 0.000 0.769 108 L CB -0.277 41.795 42.059 0.022 0.000 0.908 108 L HN 0.579 nan 8.230 nan 0.000 0.438 109 D N -0.799 119.446 120.400 -0.259 0.000 2.340 109 D HA -0.084 4.557 4.640 0.002 0.000 0.220 109 D C 1.909 178.054 176.300 -0.258 0.000 1.039 109 D CA 0.241 53.898 54.000 -0.571 0.000 0.866 109 D CB -0.125 40.483 40.800 -0.319 0.000 0.913 109 D HN 0.311 nan 8.370 nan 0.000 0.523 110 I N -0.383 120.129 120.570 -0.097 0.000 2.252 110 I HA -0.178 3.993 4.170 0.002 0.000 0.245 110 I C 2.056 178.227 176.117 0.090 0.000 1.102 110 I CA 0.735 62.035 61.300 0.000 0.000 1.385 110 I CB -0.285 37.732 38.000 0.028 0.000 1.064 110 I HN -0.128 nan 8.210 nan 0.000 0.414 111 F N 1.579 121.509 119.950 -0.033 0.000 2.171 111 F HA -0.221 4.307 4.527 0.002 0.000 0.300 111 F C 2.463 178.323 175.800 0.101 0.000 1.090 111 F CA 1.235 59.283 58.000 0.079 0.000 1.293 111 F CB -0.395 38.636 39.000 0.052 0.000 1.013 111 F HN 0.004 nan 8.300 nan 0.000 0.486 112 A N -0.047 122.808 122.820 0.059 0.000 1.877 112 A HA -0.173 4.148 4.320 0.002 0.000 0.216 112 A C 2.276 179.837 177.584 -0.039 0.000 1.186 112 A CA 1.522 53.556 52.037 -0.006 0.000 0.620 112 A CB -0.488 18.493 19.000 -0.031 0.000 0.822 112 A HN 0.169 nan 8.150 nan 0.000 0.443 113 K N -0.785 119.594 120.400 -0.034 0.000 2.097 113 K HA -0.088 4.233 4.320 0.002 0.000 0.205 113 K C 1.651 178.239 176.600 -0.021 0.000 1.050 113 K CA 1.213 57.483 56.287 -0.029 0.000 0.938 113 K CB -0.839 31.639 32.500 -0.037 0.000 0.718 113 K HN 0.582 nan 8.250 nan 0.000 0.442 114 F N 2.234 122.077 119.950 -0.179 0.000 2.134 114 F HA -0.183 4.345 4.527 0.002 0.000 0.299 114 F C 2.034 177.692 175.800 -0.236 0.000 1.097 114 F CA 1.384 59.257 58.000 -0.212 0.000 1.264 114 F CB -0.431 38.362 39.000 -0.346 0.000 1.001 114 F HN -0.093 nan 8.300 nan 0.000 0.479 115 S N 0.752 116.101 115.700 -0.585 0.000 2.356 115 S HA -0.156 4.315 4.470 0.002 0.000 0.223 115 S C 2.362 176.729 174.600 -0.388 0.000 1.032 115 S CA 1.236 59.050 58.200 -0.644 0.000 1.005 115 S CB -1.005 61.961 63.200 -0.390 0.000 0.867 115 S HN 0.571 nan 8.310 nan 0.000 0.449 116 A N 0.454 123.154 122.820 -0.201 0.000 1.933 116 A HA -0.106 4.215 4.320 0.002 0.000 0.218 116 A C 1.981 179.517 177.584 -0.080 0.000 1.175 116 A CA 1.564 53.541 52.037 -0.099 0.000 0.628 116 A CB -0.889 18.094 19.000 -0.030 0.000 0.814 116 A HN 0.589 nan 8.150 nan 0.000 0.444 117 Y N -0.358 119.800 120.300 -0.236 0.000 2.163 117 Y HA -0.108 4.443 4.550 0.002 0.000 0.288 117 Y C 1.883 177.639 175.900 -0.240 0.000 1.136 117 Y CA 1.744 59.715 58.100 -0.215 0.000 1.147 117 Y CB -0.275 38.052 38.460 -0.222 0.000 0.987 117 Y HN 0.228 nan 8.280 nan 0.000 0.509 118 I N 0.149 120.427 120.570 -0.486 0.000 2.876 118 I HA -0.078 4.093 4.170 0.002 0.000 0.264 118 I C 1.919 177.821 176.117 -0.357 0.000 1.204 118 I CA 1.046 62.008 61.300 -0.562 0.000 1.485 118 I CB -0.274 37.255 38.000 -0.785 0.000 1.103 118 I HN 0.058 nan 8.210 nan 0.000 0.446 119 K N 0.101 120.322 120.400 -0.299 0.000 2.296 119 K HA -0.046 4.275 4.320 0.002 0.000 0.200 119 K C 0.671 177.203 176.600 -0.114 0.000 1.048 119 K CA 0.096 56.280 56.287 -0.172 0.000 0.966 119 K CB -0.201 32.215 32.500 -0.142 0.000 0.754 119 K HN 0.226 nan 8.250 nan 0.000 0.466 120 N N 0.239 118.860 118.700 -0.131 0.000 2.497 120 N HA -0.035 4.707 4.740 0.002 0.000 0.271 120 N C 0.319 175.777 175.510 -0.086 0.000 1.142 120 N CA -0.033 52.966 53.050 -0.085 0.000 0.965 120 N CB 1.028 39.475 38.487 -0.068 0.000 1.077 120 N HN -0.030 nan 8.380 nan 0.000 0.462 121 S N 1.735 117.405 115.700 -0.050 0.000 2.603 121 S HA 0.133 4.604 4.470 0.002 0.000 0.232 121 S C 0.266 174.851 174.600 -0.026 0.000 1.016 121 S CA -0.604 57.571 58.200 -0.041 0.000 0.976 121 S CB -0.302 62.882 63.200 -0.028 0.000 0.921 121 S HN 0.581 nan 8.310 nan 0.000 0.516 122 N N 3.643 122.332 118.700 -0.019 0.000 2.405 122 N HA 0.304 5.046 4.740 0.002 0.000 0.260 122 N C -2.009 173.499 175.510 -0.003 0.000 1.152 122 N CA -1.943 51.103 53.050 -0.008 0.000 0.948 122 N CB 1.299 39.784 38.487 -0.002 0.000 1.111 122 N HN 0.028 nan 8.380 nan 0.000 0.485 123 P HA -0.079 nan 4.420 nan 0.000 0.219 123 P C 0.703 178.015 177.300 0.019 0.000 1.146 123 P CA 0.958 64.064 63.100 0.010 0.000 0.808 123 P CB 0.197 31.903 31.700 0.010 0.000 0.779 124 A N -0.822 122.008 122.820 0.016 0.000 2.015 124 A HA -0.109 4.212 4.320 0.002 0.000 0.219 124 A C 1.704 179.303 177.584 0.024 0.000 1.163 124 A CA 1.320 53.369 52.037 0.019 0.000 0.646 124 A CB -1.204 17.804 19.000 0.014 0.000 0.806 124 A HN 0.082 nan 8.150 nan 0.000 0.448 125 L N 0.346 121.583 121.223 0.023 0.000 2.592 125 L HA 0.102 4.443 4.340 0.002 0.000 0.227 125 L C 1.842 178.742 176.870 0.051 0.000 1.127 125 L CA 0.581 55.439 54.840 0.030 0.000 0.884 125 L CB -1.361 40.711 42.059 0.022 0.000 1.065 125 L HN 0.537 nan 8.230 nan 0.000 0.457 126 N N 0.326 119.062 118.700 0.060 0.000 2.244 126 N HA -0.187 4.554 4.740 0.002 0.000 0.183 126 N C 0.921 176.512 175.510 0.135 0.000 1.016 126 N CA 1.204 54.319 53.050 0.108 0.000 0.866 126 N CB 0.445 38.986 38.487 0.091 0.000 0.980 126 N HN 0.280 nan 8.380 nan 0.000 0.430 127 D N 0.256 120.708 120.400 0.086 0.000 2.162 127 D HA 0.000 4.641 4.640 0.002 0.000 0.203 127 D C 1.663 177.992 176.300 0.047 0.000 0.967 127 D CA 0.688 54.730 54.000 0.071 0.000 0.840 127 D CB -0.220 40.614 40.800 0.056 0.000 0.972 127 D HN 0.321 nan 8.370 nan 0.000 0.482 128 N N 0.316 119.042 118.700 0.042 0.000 2.142 128 N HA -0.073 4.668 4.740 0.002 0.000 0.186 128 N C 1.978 177.498 175.510 0.017 0.000 1.023 128 N CA 0.618 53.684 53.050 0.028 0.000 0.852 128 N CB -0.063 38.440 38.487 0.027 0.000 0.998 128 N HN 0.213 nan 8.380 nan 0.000 0.424 129 L N 1.378 122.625 121.223 0.039 0.000 2.083 129 L HA -0.129 4.212 4.340 0.002 0.000 0.209 129 L C 2.576 179.388 176.870 -0.097 0.000 1.083 129 L CA 1.077 55.939 54.840 0.036 0.000 0.752 129 L CB -0.384 41.752 42.059 0.128 0.000 0.899 129 L HN 0.227 nan 8.230 nan 0.000 0.433 130 E N 0.619 120.733 120.200 -0.143 0.000 2.077 130 E HA -0.234 4.117 4.350 0.002 0.000 0.193 130 E C 2.141 178.594 176.600 -0.245 0.000 0.989 130 E CA 1.141 57.259 56.400 -0.471 0.000 0.800 130 E CB 0.158 29.729 29.700 -0.214 0.000 0.746 130 E HN 0.375 nan 8.360 nan 0.000 0.452 131 K N -0.384 119.969 120.400 -0.078 0.000 2.097 131 K HA -0.096 4.226 4.320 0.002 0.000 0.206 131 K C 2.118 178.707 176.600 -0.019 0.000 1.049 131 K CA 0.963 57.244 56.287 -0.011 0.000 0.933 131 K CB -0.214 32.295 32.500 0.016 0.000 0.717 131 K HN 0.207 nan 8.250 nan 0.000 0.442 132 G N 1.636 110.408 108.800 -0.048 0.000 2.418 132 G HA2 -0.251 3.711 3.960 0.002 0.000 0.217 132 G HA3 -0.251 3.711 3.960 0.002 0.000 0.217 132 G C 1.421 176.288 174.900 -0.056 0.000 1.158 132 G CA 0.532 45.609 45.100 -0.037 0.000 0.771 132 G HN 0.164 nan 8.290 nan 0.000 0.545 133 L N 0.425 121.566 121.223 -0.137 0.000 2.056 133 L HA 0.165 4.506 4.340 0.002 0.000 0.207 133 L C 2.697 179.558 176.870 -0.015 0.000 1.078 133 L CA 1.285 56.036 54.840 -0.149 0.000 0.749 133 L CB -0.519 41.294 42.059 -0.411 0.000 0.901 133 L HN 0.203 nan 8.230 nan 0.000 0.433 134 L N -0.409 120.840 121.223 0.044 0.000 2.042 134 L HA -0.259 4.082 4.340 0.002 0.000 0.210 134 L C 2.653 179.640 176.870 0.194 0.000 1.076 134 L CA 1.784 56.773 54.840 0.248 0.000 0.749 134 L CB -0.561 41.648 42.059 0.250 0.000 0.893 134 L HN 0.325 nan 8.230 nan 0.000 0.432 135 K N 0.026 120.475 120.400 0.082 0.000 2.097 135 K HA -0.144 4.178 4.320 0.002 0.000 0.205 135 K C 2.119 178.706 176.600 -0.020 0.000 1.050 135 K CA 1.181 57.487 56.287 0.031 0.000 0.938 135 K CB -0.043 32.469 32.500 0.019 0.000 0.718 135 K HN 0.267 nan 8.250 nan 0.000 0.442 136 A N 0.988 123.799 122.820 -0.014 0.000 1.930 136 A HA -0.069 4.253 4.320 0.002 0.000 0.217 136 A C 2.033 179.584 177.584 -0.056 0.000 1.175 136 A CA 0.989 53.004 52.037 -0.037 0.000 0.627 136 A CB -0.485 18.497 19.000 -0.031 0.000 0.815 136 A HN 0.289 nan 8.150 nan 0.000 0.443 137 L N -0.823 120.389 121.223 -0.019 0.000 2.083 137 L HA -0.182 4.159 4.340 0.002 0.000 0.209 137 L C 2.574 179.226 176.870 -0.365 0.000 1.083 137 L CA 1.724 56.534 54.840 -0.049 0.000 0.752 137 L CB -0.280 41.909 42.059 0.217 0.000 0.899 137 L HN 0.290 nan 8.230 nan 0.000 0.433 138 K N 0.038 120.154 120.400 -0.473 0.000 2.103 138 K HA -0.081 4.240 4.320 0.002 0.000 0.204 138 K C 1.852 178.233 176.600 -0.364 0.000 1.052 138 K CA 1.220 57.073 56.287 -0.724 0.000 0.945 138 K CB -0.424 31.817 32.500 -0.431 0.000 0.722 138 K HN 0.023 nan 8.250 nan 0.000 0.443 139 V N 1.262 121.056 119.914 -0.201 0.000 2.287 139 V HA -0.246 3.875 4.120 0.002 0.000 0.248 139 V C 2.286 178.320 176.094 -0.100 0.000 1.053 139 V CA 1.815 64.044 62.300 -0.118 0.000 1.027 139 V CB -0.598 31.179 31.823 -0.076 0.000 0.646 139 V HN 0.337 nan 8.190 nan 0.000 0.447 140 L N 0.758 121.910 121.223 -0.119 0.000 2.012 140 L HA -0.207 4.134 4.340 0.002 0.000 0.210 140 L C 2.106 178.920 176.870 -0.095 0.000 1.073 140 L CA 2.624 57.413 54.840 -0.084 0.000 0.748 140 L CB -0.951 41.057 42.059 -0.084 0.000 0.891 140 L HN 0.450 nan 8.230 nan 0.000 0.431 141 D N -1.015 119.266 120.400 -0.199 0.000 2.123 141 D HA -0.226 4.415 4.640 0.002 0.000 0.196 141 D C 1.815 178.037 176.300 -0.130 0.000 0.992 141 D CA 1.442 55.326 54.000 -0.193 0.000 0.833 141 D CB -0.005 40.572 40.800 -0.371 0.000 0.954 141 D HN 0.393 nan 8.370 nan 0.000 0.455 142 N N -0.738 117.889 118.700 -0.121 0.000 2.166 142 N HA -0.195 4.546 4.740 0.002 0.000 0.186 142 N C 1.555 177.047 175.510 -0.030 0.000 1.019 142 N CA 0.711 53.720 53.050 -0.069 0.000 0.856 142 N CB -0.659 37.795 38.487 -0.055 0.000 0.993 142 N HN 0.358 nan 8.380 nan 0.000 0.426 143 Y N 1.538 121.765 120.300 -0.122 0.000 2.207 143 Y HA -0.047 4.504 4.550 0.002 0.000 0.287 143 Y C 2.091 177.915 175.900 -0.126 0.000 1.156 143 Y CA 1.218 59.249 58.100 -0.115 0.000 1.182 143 Y CB -0.372 38.015 38.460 -0.123 0.000 0.979 143 Y HN -0.010 nan 8.280 nan 0.000 0.521 144 L N -0.756 120.358 121.223 -0.181 0.000 2.217 144 L HA -0.129 4.212 4.340 0.002 0.000 0.211 144 L C 2.170 178.913 176.870 -0.211 0.000 1.107 144 L CA 1.705 56.398 54.840 -0.245 0.000 0.783 144 L CB -0.531 41.417 42.059 -0.186 0.000 0.919 144 L HN 0.358 nan 8.230 nan 0.000 0.442 145 T N -5.775 108.683 114.554 -0.161 0.000 3.040 145 T HA 0.142 4.493 4.350 0.002 0.000 0.250 145 T C 0.785 175.408 174.700 -0.127 0.000 1.058 145 T CA -0.244 61.783 62.100 -0.120 0.000 0.988 145 T CB 0.169 68.992 68.868 -0.074 0.000 0.993 145 T HN -0.006 nan 8.240 nan 0.000 0.519 146 S N 3.632 119.233 115.700 -0.165 0.000 2.499 146 S HA 0.478 4.949 4.470 0.002 0.000 0.279 146 S C -2.603 171.884 174.600 -0.189 0.000 1.219 146 S CA -1.021 57.091 58.200 -0.147 0.000 1.062 146 S CB 1.053 64.181 63.200 -0.119 0.000 0.978 146 S HN 0.225 nan 8.310 nan 0.000 0.489 147 P HA 0.095 nan 4.420 nan 0.000 0.265 147 P C -0.518 176.701 177.300 -0.136 0.000 1.193 147 P CA 0.021 63.045 63.100 -0.125 0.000 0.765 147 P CB 0.336 31.988 31.700 -0.080 0.000 0.823 148 L N 6.042 127.180 121.223 -0.143 0.000 2.466 148 L HA 0.183 4.524 4.340 0.002 0.000 0.257 148 L C -1.007 175.829 176.870 -0.057 0.000 1.189 148 L CA -1.697 53.080 54.840 -0.105 0.000 0.813 148 L CB -0.012 41.988 42.059 -0.099 0.000 1.118 148 L HN 0.312 nan 8.230 nan 0.000 0.471 149 P HA -0.247 nan 4.420 nan 0.000 0.216 149 P C 1.252 178.541 177.300 -0.019 0.000 1.157 149 P CA 1.198 64.287 63.100 -0.017 0.000 0.880 149 P CB 0.115 31.813 31.700 -0.003 0.000 0.791 150 E N 0.101 120.290 120.200 -0.018 0.000 2.265 150 E HA -0.218 4.134 4.350 0.002 0.000 0.196 150 E C 1.171 177.757 176.600 -0.024 0.000 0.996 150 E CA 1.009 57.400 56.400 -0.016 0.000 0.832 150 E CB -0.172 29.522 29.700 -0.011 0.000 0.756 150 E HN 0.407 nan 8.360 nan 0.000 0.491 151 E N 0.081 120.260 120.200 -0.035 0.000 2.489 151 E HA -0.039 4.312 4.350 0.002 0.000 0.193 151 E C 1.818 178.398 176.600 -0.034 0.000 1.057 151 E CA -0.128 56.248 56.400 -0.040 0.000 0.866 151 E CB 0.422 30.087 29.700 -0.058 0.000 0.916 151 E HN 0.054 nan 8.360 nan 0.000 0.500 152 V N 1.900 121.797 119.914 -0.028 0.000 2.324 152 V HA -0.230 3.892 4.120 0.002 0.000 0.250 152 V C 0.932 177.013 176.094 -0.021 0.000 1.060 152 V CA 2.065 64.351 62.300 -0.024 0.000 1.042 152 V CB 0.047 31.859 31.823 -0.018 0.000 0.650 152 V HN 0.232 nan 8.190 nan 0.000 0.450 153 D N -0.503 119.885 120.400 -0.019 0.000 2.388 153 D HA 0.164 4.806 4.640 0.002 0.000 0.221 153 D C 0.478 176.767 176.300 -0.018 0.000 1.133 153 D CA -0.009 53.981 54.000 -0.016 0.000 0.831 153 D CB 0.325 41.117 40.800 -0.013 0.000 0.962 153 D HN 0.629 nan 8.370 nan 0.000 0.502 154 E N 0.436 120.622 120.200 -0.023 0.000 2.314 154 E HA 0.302 4.653 4.350 0.002 0.000 0.262 154 E C -0.214 176.370 176.600 -0.026 0.000 1.093 154 E CA -0.111 56.275 56.400 -0.024 0.000 0.908 154 E CB 1.278 30.960 29.700 -0.029 0.000 1.091 154 E HN -0.188 nan 8.360 nan 0.000 0.425 155 T N 1.473 116.012 114.554 -0.025 0.000 2.779 155 T HA 0.239 4.590 4.350 0.002 0.000 0.280 155 T C -0.286 174.398 174.700 -0.027 0.000 0.987 155 T CA -0.607 61.478 62.100 -0.024 0.000 0.966 155 T CB 1.192 70.048 68.868 -0.019 0.000 0.933 155 T HN 0.275 nan 8.240 nan 0.000 0.442 156 S N 1.840 117.522 115.700 -0.029 0.000 2.585 156 S HA 0.328 4.799 4.470 0.002 0.000 0.273 156 S C 1.676 176.260 174.600 -0.027 0.000 1.339 156 S CA -0.510 57.671 58.200 -0.032 0.000 1.028 156 S CB 0.941 64.121 63.200 -0.033 0.000 0.906 156 S HN 0.850 nan 8.310 nan 0.000 0.528 157 A N 1.757 124.560 122.820 -0.029 0.000 1.898 157 A HA -0.052 4.269 4.320 0.002 0.000 0.216 157 A C 1.687 179.259 177.584 -0.021 0.000 1.181 157 A CA 1.128 53.150 52.037 -0.025 0.000 0.620 157 A CB -0.233 18.751 19.000 -0.026 0.000 0.819 157 A HN 0.875 nan 8.150 nan 0.000 0.442 158 E N -1.833 118.354 120.200 -0.021 0.000 2.502 158 E HA 0.092 4.443 4.350 0.002 0.000 0.206 158 E C -0.784 175.806 176.600 -0.017 0.000 0.821 158 E CA -0.083 56.306 56.400 -0.017 0.000 1.354 158 E CB 0.641 30.332 29.700 -0.017 0.000 1.336 158 E HN 0.437 nan 8.360 nan 0.000 0.675 159 D N 1.844 122.232 120.400 -0.019 0.000 2.502 159 D HA 0.115 4.756 4.640 0.002 0.000 0.249 159 D C -0.859 175.428 176.300 -0.021 0.000 1.092 159 D CA -0.213 53.776 54.000 -0.018 0.000 0.839 159 D CB 2.230 43.020 40.800 -0.017 0.000 1.264 159 D HN 0.009 nan 8.370 nan 0.000 0.511 160 E N 0.460 120.649 120.200 -0.019 0.000 2.414 160 E HA 0.252 4.603 4.350 0.002 0.000 0.263 160 E C 0.952 177.538 176.600 -0.024 0.000 1.000 160 E CA 0.292 56.679 56.400 -0.020 0.000 0.914 160 E CB 0.347 30.037 29.700 -0.017 0.000 0.948 160 E HN 0.706 nan 8.360 nan 0.000 0.444 161 G N 2.822 111.604 108.800 -0.029 0.000 2.153 161 G HA2 -0.247 3.714 3.960 0.002 0.000 0.252 161 G HA3 -0.247 3.714 3.960 0.002 0.000 0.252 161 G C -0.061 174.814 174.900 -0.043 0.000 0.994 161 G CA 0.221 45.300 45.100 -0.034 0.000 0.698 161 G HN 0.464 nan 8.290 nan 0.000 0.521 162 V N 0.906 120.795 119.914 -0.043 0.000 2.394 162 V HA 0.644 4.765 4.120 0.002 0.000 0.282 162 V C 1.023 177.079 176.094 -0.064 0.000 1.031 162 V CA 0.079 62.349 62.300 -0.051 0.000 0.881 162 V CB 1.602 33.401 31.823 -0.040 0.000 0.982 162 V HN 0.524 nan 8.190 nan 0.000 0.451 163 S N 3.473 119.121 115.700 -0.086 0.000 2.562 163 S HA 0.146 4.617 4.470 0.002 0.000 0.281 163 S C 0.792 175.336 174.600 -0.094 0.000 1.333 163 S CA -0.095 58.044 58.200 -0.103 0.000 1.052 163 S CB 0.641 63.752 63.200 -0.148 0.000 0.884 163 S HN 0.907 nan 8.310 nan 0.000 0.506 164 Q N 3.455 123.201 119.800 -0.091 0.000 2.149 164 Q HA 0.184 4.525 4.340 0.002 0.000 0.221 164 Q C 0.325 176.257 176.000 -0.112 0.000 0.807 164 Q CA -0.650 55.099 55.803 -0.090 0.000 1.000 164 Q CB 0.035 28.730 28.738 -0.070 0.000 1.157 164 Q HN 0.773 nan 8.270 nan 0.000 0.487 165 R N 1.139 121.565 120.500 -0.123 0.000 2.811 165 R HA 0.086 4.427 4.340 0.002 0.000 0.265 165 R C 0.006 176.181 176.300 -0.208 0.000 1.026 165 R CA 0.057 56.073 56.100 -0.140 0.000 1.142 165 R CB 0.666 30.897 30.300 -0.115 0.000 1.027 165 R HN -0.018 nan 8.270 nan 0.000 0.465 166 K N 0.400 120.601 120.400 -0.331 0.000 2.137 166 K HA 0.083 4.404 4.320 0.002 0.000 0.202 166 K C 0.004 176.188 176.600 -0.694 0.000 1.052 166 K CA 0.924 56.811 56.287 -0.666 0.000 0.961 166 K CB 0.044 31.858 32.500 -1.143 0.000 0.741 166 K HN 0.336 nan 8.250 nan 0.000 0.452 167 F N -0.626 119.371 119.950 0.079 0.000 2.746 167 F HA 0.251 4.779 4.527 0.002 0.000 0.378 167 F C 1.446 177.218 175.800 -0.046 0.000 1.165 167 F CA -1.093 56.997 58.000 0.150 0.000 1.089 167 F CB -0.033 39.071 39.000 0.173 0.000 1.439 167 F HN -0.339 nan 8.300 nan 0.000 0.516 168 L N -0.029 121.281 121.223 0.144 0.000 2.042 168 L HA -0.201 4.140 4.340 0.002 0.000 0.210 168 L C 1.157 178.090 176.870 0.105 0.000 1.076 168 L CA 2.071 56.932 54.840 0.037 0.000 0.749 168 L CB -0.264 41.839 42.059 0.073 0.000 0.893 168 L HN 0.626 nan 8.230 nan 0.000 0.432 169 D N -1.699 118.777 120.400 0.126 0.000 2.433 169 D HA 0.282 4.923 4.640 0.002 0.000 0.211 169 D C 0.449 176.790 176.300 0.067 0.000 1.114 169 D CA 0.664 54.724 54.000 0.100 0.000 0.837 169 D CB 0.780 41.642 40.800 0.103 0.000 0.984 169 D HN 0.314 nan 8.370 nan 0.000 0.505 170 G N -0.238 108.607 108.800 0.075 0.000 2.347 170 G HA2 -0.139 3.823 3.960 0.002 0.000 0.224 170 G HA3 -0.139 3.823 3.960 0.002 0.000 0.224 170 G C -0.351 174.609 174.900 0.101 0.000 1.318 170 G CA -0.546 44.587 45.100 0.055 0.000 1.016 170 G HN -0.018 nan 8.290 nan 0.000 0.469 171 N N 1.348 120.109 118.700 0.101 0.000 2.280 171 N HA 0.188 4.929 4.740 0.002 0.000 0.192 171 N C -0.229 175.480 175.510 0.332 0.000 1.109 171 N CA 0.577 53.693 53.050 0.111 0.000 0.855 171 N CB 0.603 39.108 38.487 0.030 0.000 0.974 171 N HN 0.462 nan 8.380 nan 0.000 0.482 172 E N 0.433 120.843 120.200 0.350 0.000 2.256 172 E HA 0.307 4.658 4.350 0.002 0.000 0.267 172 E C -0.110 176.579 176.600 0.148 0.000 0.892 172 E CA -0.710 55.852 56.400 0.271 0.000 0.775 172 E CB 2.428 32.205 29.700 0.129 0.000 1.207 172 E HN 0.023 nan 8.360 nan 0.000 0.420 173 L N 1.990 123.099 121.223 -0.190 0.000 2.453 173 L HA 0.113 4.454 4.340 0.002 0.000 0.272 173 L C 0.994 177.806 176.870 -0.098 0.000 1.182 173 L CA 0.394 55.024 54.840 -0.349 0.000 0.858 173 L CB 0.158 41.935 42.059 -0.469 0.000 1.120 173 L HN 0.628 nan 8.230 nan 0.000 0.474 174 T N -0.926 113.598 114.554 -0.050 0.000 2.883 174 T HA 0.437 4.789 4.350 0.002 0.000 0.284 174 T C 1.188 175.883 174.700 -0.009 0.000 1.041 174 T CA -0.978 61.120 62.100 -0.005 0.000 1.007 174 T CB 0.972 69.858 68.868 0.030 0.000 1.220 174 T HN 0.400 nan 8.240 nan 0.000 0.552 175 L N 0.438 121.662 121.223 0.001 0.000 2.081 175 L HA -0.106 4.235 4.340 0.002 0.000 0.212 175 L C 3.209 180.080 176.870 0.001 0.000 1.080 175 L CA 1.850 56.690 54.840 -0.002 0.000 0.754 175 L CB -1.075 40.983 42.059 -0.001 0.000 0.893 175 L HN 0.937 nan 8.230 nan 0.000 0.433 176 A N 0.002 122.829 122.820 0.013 0.000 1.902 176 A HA -0.235 4.086 4.320 0.002 0.000 0.217 176 A C 1.958 179.566 177.584 0.040 0.000 1.181 176 A CA 1.984 54.032 52.037 0.019 0.000 0.623 176 A CB -0.533 18.482 19.000 0.024 0.000 0.818 176 A HN 0.440 nan 8.150 nan 0.000 0.443 177 D N -0.287 120.148 120.400 0.058 0.000 2.178 177 D HA -0.133 4.508 4.640 0.002 0.000 0.201 177 D C 2.008 178.318 176.300 0.018 0.000 0.980 177 D CA 1.482 55.532 54.000 0.084 0.000 0.842 177 D CB -0.468 40.351 40.800 0.031 0.000 0.948 177 D HN 0.480 nan 8.370 nan 0.000 0.472 178 C N 0.876 120.171 119.300 -0.008 0.000 2.425 178 C HA -0.121 4.340 4.460 0.002 0.000 0.277 178 C C 2.535 177.510 174.990 -0.025 0.000 1.280 178 C CA 0.594 59.602 59.018 -0.016 0.000 1.744 178 C CB -1.260 26.467 27.740 -0.022 0.000 1.989 178 C HN 0.400 nan 8.230 nan 0.000 0.491 179 N N 0.522 119.208 118.700 -0.024 0.000 2.207 179 N HA -0.064 4.677 4.740 0.002 0.000 0.182 179 N C 1.506 176.992 175.510 -0.041 0.000 1.020 179 N CA 0.952 53.974 53.050 -0.047 0.000 0.858 179 N CB -0.280 38.182 38.487 -0.041 0.000 0.991 179 N HN 0.331 nan 8.380 nan 0.000 0.427 180 L N 0.307 121.535 121.223 0.008 0.000 2.068 180 L HA 0.192 4.534 4.340 0.002 0.000 0.204 180 L C 1.909 178.806 176.870 0.044 0.000 1.076 180 L CA 1.273 56.135 54.840 0.036 0.000 0.753 180 L CB -0.626 41.494 42.059 0.102 0.000 0.910 180 L HN 0.243 nan 8.230 nan 0.000 0.439 181 L N -0.275 120.966 121.223 0.031 0.000 2.046 181 L HA -0.138 4.204 4.340 0.002 0.000 0.208 181 L C -0.245 176.715 176.870 0.150 0.000 1.077 181 L CA 1.255 56.071 54.840 -0.041 0.000 0.747 181 L CB -1.761 40.146 42.059 -0.253 0.000 0.896 181 L HN 0.244 nan 8.230 nan 0.000 0.432 182 P HA -0.184 nan 4.420 nan 0.000 0.216 182 P C 1.292 178.644 177.300 0.087 0.000 1.150 182 P CA 1.417 64.626 63.100 0.182 0.000 0.837 182 P CB 0.062 31.770 31.700 0.013 0.000 0.786 183 K N -0.768 119.606 120.400 -0.042 0.000 2.062 183 K HA -0.025 4.296 4.320 0.002 0.000 0.205 183 K C 2.100 178.720 176.600 0.034 0.000 1.051 183 K CA 1.003 57.211 56.287 -0.132 0.000 0.941 183 K CB -0.680 31.630 32.500 -0.317 0.000 0.719 183 K HN 0.121 nan 8.250 nan 0.000 0.440 184 L N 0.357 121.613 121.223 0.055 0.000 2.046 184 L HA -0.229 4.112 4.340 0.002 0.000 0.208 184 L C 2.717 179.636 176.870 0.081 0.000 1.077 184 L CA 1.323 56.193 54.840 0.051 0.000 0.747 184 L CB -0.552 41.539 42.059 0.054 0.000 0.896 184 L HN 0.433 nan 8.230 nan 0.000 0.432 185 H N 0.393 119.515 119.070 0.087 0.000 2.353 185 H HA -0.159 4.398 4.556 0.002 0.000 0.300 185 H C 2.386 177.745 175.328 0.053 0.000 1.090 185 H CA 1.761 57.910 56.048 0.169 0.000 1.327 185 H CB 0.201 30.175 29.762 0.354 0.000 1.383 185 H HN 0.270 nan 8.280 nan 0.000 0.508 186 I N 0.368 120.876 120.570 -0.102 0.000 2.163 186 I HA -0.282 3.889 4.170 0.002 0.000 0.243 186 I C 2.696 178.543 176.117 -0.450 0.000 1.085 186 I CA 0.985 62.157 61.300 -0.212 0.000 1.347 186 I CB -0.242 37.752 38.000 -0.010 0.000 1.044 186 I HN 0.107 nan 8.210 nan 0.000 0.408 187 V N 0.484 120.061 119.914 -0.563 0.000 2.252 187 V HA -0.366 3.755 4.120 0.002 0.000 0.249 187 V C 2.463 178.327 176.094 -0.383 0.000 1.056 187 V CA 2.041 63.789 62.300 -0.920 0.000 1.022 187 V CB -0.794 30.671 31.823 -0.598 0.000 0.641 187 V HN 0.497 nan 8.190 nan 0.000 0.445 188 Q N -0.821 118.877 119.800 -0.170 0.000 2.050 188 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 188 Q C 2.366 178.346 176.000 -0.033 0.000 0.980 188 Q CA 1.870 57.665 55.803 -0.013 0.000 0.840 188 Q CB -0.314 28.461 28.738 0.062 0.000 0.898 188 Q HN 0.565 nan 8.270 nan 0.000 0.424 189 V N 0.192 120.007 119.914 -0.165 0.000 2.307 189 V HA -0.211 3.910 4.120 0.002 0.000 0.245 189 V C 2.228 178.292 176.094 -0.050 0.000 1.045 189 V CA 1.411 63.636 62.300 -0.126 0.000 1.024 189 V CB -0.350 31.330 31.823 -0.238 0.000 0.651 189 V HN 0.168 nan 8.190 nan 0.000 0.449 190 V N -1.188 118.656 119.914 -0.117 0.000 2.379 190 V HA -0.229 3.892 4.120 0.002 0.000 0.245 190 V C 2.514 178.621 176.094 0.022 0.000 1.044 190 V CA 1.993 64.208 62.300 -0.141 0.000 1.036 190 V CB -0.646 31.078 31.823 -0.164 0.000 0.664 190 V HN 0.624 nan 8.190 nan 0.000 0.453 191 C N -0.141 119.235 119.300 0.127 0.000 2.429 191 C HA -0.166 4.295 4.460 0.002 0.000 0.277 191 C C 2.780 177.943 174.990 0.288 0.000 1.262 191 C CA 1.436 60.623 59.018 0.282 0.000 1.733 191 C CB -0.869 27.121 27.740 0.416 0.000 2.010 191 C HN 0.595 nan 8.230 nan 0.000 0.483 192 K N 1.178 121.707 120.400 0.216 0.000 2.026 192 K HA -0.205 4.116 4.320 0.002 0.000 0.208 192 K C 2.150 178.862 176.600 0.186 0.000 1.048 192 K CA 1.645 58.041 56.287 0.183 0.000 0.929 192 K CB -0.153 32.424 32.500 0.128 0.000 0.713 192 K HN 0.191 nan 8.250 nan 0.000 0.439 193 K N -0.079 120.446 120.400 0.208 0.000 2.009 193 K HA -0.159 4.162 4.320 0.002 0.000 0.210 193 K C 1.637 178.444 176.600 0.345 0.000 1.049 193 K CA 1.791 58.247 56.287 0.281 0.000 0.929 193 K CB -0.310 32.416 32.500 0.377 0.000 0.714 193 K HN 0.237 nan 8.250 nan 0.000 0.440 194 Y N -0.631 119.710 120.300 0.069 0.000 2.462 194 Y HA 0.281 4.832 4.550 0.002 0.000 0.261 194 Y C 1.348 177.261 175.900 0.022 0.000 1.146 194 Y CA 0.137 58.259 58.100 0.037 0.000 1.283 194 Y CB 0.763 39.234 38.460 0.019 0.000 1.090 194 Y HN 0.003 nan 8.280 nan 0.000 0.526 195 R N -1.338 119.297 120.500 0.226 0.000 2.555 195 R HA 0.235 4.576 4.340 0.002 0.000 0.312 195 R C 1.150 177.580 176.300 0.217 0.000 0.938 195 R CA 0.613 56.820 56.100 0.178 0.000 1.112 195 R CB 0.429 30.838 30.300 0.182 0.000 1.535 195 R HN 0.230 nan 8.270 nan 0.000 0.525 196 G N 2.299 111.223 108.800 0.206 0.000 2.258 196 G HA2 -0.320 3.641 3.960 0.002 0.000 0.274 196 G HA3 -0.320 3.641 3.960 0.002 0.000 0.274 196 G C -0.188 174.843 174.900 0.219 0.000 1.021 196 G CA 0.678 45.882 45.100 0.173 0.000 0.798 196 G HN 0.326 nan 8.290 nan 0.000 0.507 197 F N 2.548 122.582 119.950 0.140 0.000 2.410 197 F HA 0.655 5.183 4.527 0.002 0.000 0.349 197 F C 0.749 176.608 175.800 0.098 0.000 1.117 197 F CA -0.003 58.078 58.000 0.134 0.000 1.104 197 F CB 1.383 40.517 39.000 0.224 0.000 1.122 197 F HN 0.269 nan 8.300 nan 0.000 0.483 198 T N 4.256 118.500 114.554 -0.517 0.000 2.932 198 T HA 0.571 4.923 4.350 0.002 0.000 0.289 198 T C -0.115 174.143 174.700 -0.737 0.000 1.039 198 T CA -0.917 60.953 62.100 -0.383 0.000 1.024 198 T CB 1.394 70.163 68.868 -0.165 0.000 1.090 198 T HN 0.539 nan 8.240 nan 0.000 0.496 199 I N 3.119 123.538 120.570 -0.251 0.000 2.587 199 I HA 0.188 4.359 4.170 0.002 0.000 0.284 199 I C -1.980 174.084 176.117 -0.089 0.000 1.134 199 I CA -1.913 59.313 61.300 -0.123 0.000 1.410 199 I CB 0.334 38.346 38.000 0.019 0.000 1.392 199 I HN 0.434 nan 8.210 nan 0.000 0.545 200 P HA -0.077 nan 4.420 nan 0.000 0.263 200 P C 0.412 177.590 177.300 -0.203 0.000 1.175 200 P CA 0.126 62.968 63.100 -0.430 0.000 0.761 200 P CB 0.430 31.619 31.700 -0.851 0.000 0.794 201 E N 2.446 122.498 120.200 -0.246 0.000 2.333 201 E HA -0.149 4.203 4.350 0.002 0.000 0.198 201 E C 1.844 178.372 176.600 -0.119 0.000 1.007 201 E CA 1.206 57.424 56.400 -0.303 0.000 0.845 201 E CB -0.525 28.997 29.700 -0.297 0.000 0.766 201 E HN 0.518 nan 8.360 nan 0.000 0.507 202 A N 0.729 123.469 122.820 -0.133 0.000 2.067 202 A HA -0.099 4.222 4.320 0.002 0.000 0.219 202 A C 0.692 178.413 177.584 0.229 0.000 1.158 202 A CA 0.330 52.360 52.037 -0.012 0.000 0.661 202 A CB -0.389 18.579 19.000 -0.053 0.000 0.801 202 A HN 0.031 nan 8.150 nan 0.000 0.452 203 F N 1.191 121.194 119.950 0.087 0.000 2.652 203 F HA 0.238 4.767 4.527 0.002 0.000 0.352 203 F C 1.396 177.284 175.800 0.147 0.000 1.259 203 F CA -0.932 57.127 58.000 0.099 0.000 1.249 203 F CB -0.398 38.654 39.000 0.086 0.000 1.628 203 F HN 0.184 nan 8.300 nan 0.000 0.654 204 R N 0.734 121.386 120.500 0.254 0.000 2.115 204 R HA -0.068 4.273 4.340 0.002 0.000 0.230 204 R C 2.274 178.646 176.300 0.120 0.000 1.111 204 R CA 0.981 57.177 56.100 0.159 0.000 0.976 204 R CB -0.610 29.737 30.300 0.079 0.000 0.870 204 R HN 0.641 nan 8.270 nan 0.000 0.445 205 G N 0.657 109.504 108.800 0.079 0.000 2.404 205 G HA2 -0.181 3.781 3.960 0.002 0.000 0.215 205 G HA3 -0.181 3.781 3.960 0.002 0.000 0.215 205 G C 1.543 176.466 174.900 0.039 0.000 1.174 205 G CA 0.615 45.725 45.100 0.017 0.000 0.780 205 G HN 0.122 nan 8.290 nan 0.000 0.537 206 V N 0.602 120.549 119.914 0.055 0.000 2.343 206 V HA -0.202 3.920 4.120 0.002 0.000 0.247 206 V C 2.540 178.617 176.094 -0.028 0.000 1.051 206 V CA 1.862 64.186 62.300 0.041 0.000 1.036 206 V CB -0.697 31.139 31.823 0.021 0.000 0.654 206 V HN 0.436 nan 8.190 nan 0.000 0.451 207 H N 0.017 119.127 119.070 0.067 0.000 2.357 207 H HA -0.045 4.513 4.556 0.002 0.000 0.301 207 H C 2.619 177.925 175.328 -0.037 0.000 1.082 207 H CA 1.605 57.653 56.048 0.001 0.000 1.342 207 H CB -0.010 29.754 29.762 0.004 0.000 1.389 207 H HN 0.351 nan 8.280 nan 0.000 0.511 208 R N -0.115 120.438 120.500 0.089 0.000 2.083 208 R HA -0.196 4.145 4.340 0.002 0.000 0.237 208 R C 2.281 178.574 176.300 -0.012 0.000 1.137 208 R CA 1.556 57.665 56.100 0.014 0.000 0.951 208 R CB -0.449 29.850 30.300 -0.003 0.000 0.851 208 R HN 0.274 nan 8.270 nan 0.000 0.434 209 Y N 1.536 121.753 120.300 -0.138 0.000 2.053 209 Y HA -0.241 4.310 4.550 0.002 0.000 0.277 209 Y C 1.939 177.708 175.900 -0.218 0.000 1.159 209 Y CA 1.615 59.628 58.100 -0.146 0.000 1.125 209 Y CB -0.604 37.793 38.460 -0.105 0.000 0.969 209 Y HN -0.021 nan 8.280 nan 0.000 0.492 210 L N -1.032 119.957 121.223 -0.390 0.000 2.083 210 L HA -0.227 4.115 4.340 0.002 0.000 0.209 210 L C 2.541 178.876 176.870 -0.891 0.000 1.083 210 L CA 1.483 55.813 54.840 -0.849 0.000 0.752 210 L CB -0.709 40.893 42.059 -0.761 0.000 0.899 210 L HN 0.128 nan 8.230 nan 0.000 0.433 211 S N -0.139 115.309 115.700 -0.419 0.000 2.368 211 S HA -0.141 4.331 4.470 0.002 0.000 0.225 211 S C 1.752 176.268 174.600 -0.139 0.000 1.030 211 S CA 1.190 59.262 58.200 -0.212 0.000 0.999 211 S CB -0.284 62.874 63.200 -0.070 0.000 0.844 211 S HN 0.445 nan 8.310 nan 0.000 0.459 212 N N 1.619 120.235 118.700 -0.139 0.000 2.188 212 N HA 0.027 4.769 4.740 0.002 0.000 0.184 212 N C 1.816 177.387 175.510 0.102 0.000 1.018 212 N CA 1.162 54.181 53.050 -0.052 0.000 0.858 212 N CB -0.478 37.876 38.487 -0.221 0.000 0.989 212 N HN 0.406 nan 8.380 nan 0.000 0.426 213 A N 0.717 123.506 122.820 -0.052 0.000 1.873 213 A HA -0.128 4.194 4.320 0.002 0.000 0.215 213 A C 1.709 179.279 177.584 -0.022 0.000 1.186 213 A CA 0.948 52.886 52.037 -0.165 0.000 0.616 213 A CB -0.868 17.714 19.000 -0.697 0.000 0.823 213 A HN 0.224 nan 8.150 nan 0.000 0.442 214 Y N -0.213 119.980 120.300 -0.179 0.000 2.403 214 Y HA 0.011 4.562 4.550 0.002 0.000 0.291 214 Y C 2.633 178.565 175.900 0.053 0.000 1.143 214 Y CA 0.083 58.187 58.100 0.008 0.000 1.257 214 Y CB -1.057 37.396 38.460 -0.012 0.000 0.984 214 Y HN 0.350 nan 8.280 nan 0.000 0.550 215 A N -0.350 122.576 122.820 0.176 0.000 2.238 215 A HA 0.052 4.373 4.320 0.002 0.000 0.208 215 A C 1.051 178.703 177.584 0.114 0.000 1.177 215 A CA 0.044 52.155 52.037 0.123 0.000 0.804 215 A CB -0.140 18.914 19.000 0.090 0.000 0.823 215 A HN -0.064 nan 8.150 nan 0.000 0.482 216 R N 0.448 121.026 120.500 0.129 0.000 2.294 216 R HA 0.278 4.619 4.340 0.002 0.000 0.319 216 R C 0.110 176.434 176.300 0.039 0.000 0.984 216 R CA -0.243 55.913 56.100 0.094 0.000 0.861 216 R CB 0.807 31.154 30.300 0.078 0.000 1.104 216 R HN 0.493 nan 8.270 nan 0.000 0.451 217 E N 1.644 121.847 120.200 0.006 0.000 2.160 217 E HA -0.230 4.121 4.350 0.002 0.000 0.195 217 E C 0.768 177.137 176.600 -0.384 0.000 0.991 217 E CA 1.506 57.843 56.400 -0.104 0.000 0.810 217 E CB 0.285 30.002 29.700 0.028 0.000 0.742 217 E HN 0.521 nan 8.360 nan 0.000 0.466 218 E N 0.086 120.131 120.200 -0.258 0.000 2.160 218 E HA -0.179 4.173 4.350 0.002 0.000 0.195 218 E C 1.523 177.848 176.600 -0.457 0.000 0.991 218 E CA 0.957 57.097 56.400 -0.433 0.000 0.810 218 E CB -0.147 29.519 29.700 -0.057 0.000 0.742 218 E HN 0.266 nan 8.360 nan 0.000 0.466 219 F N 0.414 120.160 119.950 -0.341 0.000 2.188 219 F HA 0.188 4.716 4.527 0.002 0.000 0.289 219 F C 2.131 177.749 175.800 -0.303 0.000 1.082 219 F CA 1.034 58.867 58.000 -0.279 0.000 1.282 219 F CB -0.484 38.415 39.000 -0.168 0.000 1.060 219 F HN -0.007 nan 8.300 nan 0.000 0.493 220 A N -0.393 122.268 122.820 -0.266 0.000 1.902 220 A HA -0.142 4.179 4.320 0.002 0.000 0.217 220 A C 2.260 179.589 177.584 -0.425 0.000 1.181 220 A CA 2.033 53.872 52.037 -0.330 0.000 0.623 220 A CB -1.264 17.676 19.000 -0.100 0.000 0.818 220 A HN 0.411 nan 8.150 nan 0.000 0.443 221 S N -0.578 114.839 115.700 -0.471 0.000 2.515 221 S HA -0.050 4.421 4.470 0.002 0.000 0.231 221 S C 1.670 176.013 174.600 -0.428 0.000 0.987 221 S CA 1.413 59.353 58.200 -0.433 0.000 0.936 221 S CB -0.269 62.605 63.200 -0.544 0.000 0.766 221 S HN 0.875 nan 8.310 nan 0.000 0.528 222 T N -2.585 111.639 114.554 -0.550 0.000 3.054 222 T HA 0.252 4.603 4.350 0.002 0.000 0.255 222 T C 0.431 174.983 174.700 -0.247 0.000 1.035 222 T CA -0.361 61.565 62.100 -0.290 0.000 0.941 222 T CB -0.600 68.093 68.868 -0.291 0.000 1.026 222 T HN 0.182 nan 8.240 nan 0.000 0.533 223 C N 4.915 123.940 119.300 -0.458 0.000 2.576 223 C HA 0.469 4.930 4.460 0.002 0.000 0.401 223 C C -1.782 173.102 174.990 -0.176 0.000 1.314 223 C CA -1.871 56.866 59.018 -0.469 0.000 1.855 223 C CB 0.116 27.447 27.740 -0.681 0.000 2.537 223 C HN 0.455 nan 8.230 nan 0.000 0.578 224 P HA 0.154 nan 4.420 nan 0.000 0.271 224 P C -0.478 176.840 177.300 0.030 0.000 1.216 224 P CA 0.118 63.231 63.100 0.021 0.000 0.776 224 P CB 0.492 32.230 31.700 0.063 0.000 0.881 225 D N 1.749 122.163 120.400 0.023 0.000 2.362 225 D HA -0.064 4.577 4.640 0.002 0.000 0.238 225 D C 0.413 176.750 176.300 0.061 0.000 1.212 225 D CA -0.030 53.989 54.000 0.032 0.000 0.902 225 D CB 0.362 41.174 40.800 0.019 0.000 1.180 225 D HN 0.155 nan 8.370 nan 0.000 0.445 226 D N 0.591 121.030 120.400 0.064 0.000 2.172 226 D HA -0.192 4.449 4.640 0.002 0.000 0.196 226 D C 1.728 178.067 176.300 0.065 0.000 0.999 226 D CA 1.533 55.570 54.000 0.061 0.000 0.856 226 D CB -0.039 40.796 40.800 0.058 0.000 0.934 226 D HN 0.625 nan 8.370 nan 0.000 0.453 227 E N 0.006 120.242 120.200 0.060 0.000 2.106 227 E HA -0.166 4.185 4.350 0.002 0.000 0.192 227 E C 1.900 178.537 176.600 0.062 0.000 0.984 227 E CA 0.785 57.224 56.400 0.064 0.000 0.806 227 E CB 0.021 29.751 29.700 0.050 0.000 0.750 227 E HN 0.163 nan 8.360 nan 0.000 0.458 228 E N 0.852 121.083 120.200 0.052 0.000 2.077 228 E HA -0.136 4.216 4.350 0.002 0.000 0.193 228 E C 1.809 178.439 176.600 0.051 0.000 0.989 228 E CA 0.856 57.282 56.400 0.043 0.000 0.800 228 E CB -0.027 29.696 29.700 0.039 0.000 0.746 228 E HN 0.230 nan 8.360 nan 0.000 0.452 229 I N 0.400 121.019 120.570 0.082 0.000 2.202 229 I HA -0.254 3.917 4.170 0.002 0.000 0.242 229 I C 2.176 178.398 176.117 0.174 0.000 1.091 229 I CA 1.271 62.657 61.300 0.144 0.000 1.368 229 I CB -0.289 37.774 38.000 0.105 0.000 1.058 229 I HN 0.135 nan 8.210 nan 0.000 0.410 230 E N 0.468 120.744 120.200 0.127 0.000 2.049 230 E HA -0.261 4.090 4.350 0.002 0.000 0.198 230 E C 2.093 178.807 176.600 0.191 0.000 1.007 230 E CA 1.314 57.814 56.400 0.166 0.000 0.809 230 E CB -0.139 29.678 29.700 0.196 0.000 0.749 230 E HN 0.236 nan 8.360 nan 0.000 0.450 231 L N 0.269 121.567 121.223 0.126 0.000 2.217 231 L HA -0.049 4.293 4.340 0.002 0.000 0.211 231 L C 2.218 179.106 176.870 0.030 0.000 1.107 231 L CA 1.455 56.352 54.840 0.095 0.000 0.783 231 L CB -1.140 40.953 42.059 0.057 0.000 0.919 231 L HN 0.078 nan 8.230 nan 0.000 0.442 232 A N -1.751 121.035 122.820 -0.056 0.000 1.933 232 A HA -0.196 4.125 4.320 0.002 0.000 0.218 232 A C 1.527 178.870 177.584 -0.401 0.000 1.175 232 A CA 1.415 53.276 52.037 -0.293 0.000 0.628 232 A CB -0.600 18.088 19.000 -0.520 0.000 0.814 232 A HN 0.451 nan 8.150 nan 0.000 0.444 233 Y N 0.479 120.793 120.300 0.022 0.000 2.584 233 Y HA 0.247 4.798 4.550 0.002 0.000 0.254 233 Y C 0.835 176.745 175.900 0.017 0.000 1.177 233 Y CA -0.995 57.090 58.100 -0.025 0.000 1.216 233 Y CB -0.061 38.336 38.460 -0.106 0.000 1.172 233 Y HN 0.295 nan 8.280 nan 0.000 0.529 234 E N 0.000 120.362 120.200 0.270 0.000 2.725 234 E HA 0.000 4.351 4.350 0.002 0.000 0.291 234 E CA 0.000 56.609 56.400 0.348 0.000 0.976 234 E CB 0.000 29.829 29.700 0.216 0.000 0.812 234 E HN 0.000 nan 8.360 nan 0.000 0.440